#------------------------------------------------------------------------------
#$Date: 2024-11-09 03:46:23 +0100 (Sat, 09 Nov 2024) $
#$Revision: 295852 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/33/2023311.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023311
loop_
_publ_author_name
'Ito, Masataka'
'Chikaraishi Kasuga, Noriko'
'Matsuse, Ryo'
'Hirotsu, Masakazu'
_publ_section_title
;
Crystal structures and circular dichroism of
{2,2′-[(1S,2S)-1,2-diphenylethane-1,2-diylbis(nitrilophenylmethanylylidene)]diphenolato}nickel(II)
and its ethanol solvate
;
_journal_coeditor_code OX2008
_journal_issue 12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024010508
_journal_volume 80
_journal_year 2024
_chemical_absolute_configuration rmad
_chemical_formula_iupac '[Ni (C40 H30 N2 O2)]'
_chemical_formula_moiety 'C40 H30 N2 Ni O2'
_chemical_formula_sum 'C40 H30 N2 Ni O2'
_chemical_formula_weight 629.37
_chemical_name_systematic
{2,2'-[(1S,2S)-1,2-Diphenylethane-1,2-diylbis(nitrilophenylmethanylylidene)]diphenolato}nickel(II)
_space_group_crystal_system monoclinic
_space_group_IT_number 4
_space_group_name_Hall 'P 2yb'
_space_group_name_H-M_alt 'P 1 21 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha 90
_cell_angle_beta 94.103(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.5487(2)
_cell_length_b 17.8992(3)
_cell_length_c 18.0001(3)
_cell_measurement_reflns_used 28038
_cell_measurement_temperature 120.15
_cell_measurement_theta_max 31.0100
_cell_measurement_theta_min 3.0010
_cell_volume 3068.59(10)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro 1.171.43.111a (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009),
Ortep-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 120.15
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction, Synergy Custom system, HyPix'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0512
_diffrn_reflns_av_unetI/netI 0.0334
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_l_max 21
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_number 58868
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 25.348
_diffrn_reflns_theta_min 3.005
_diffrn_source 'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu 0.672
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.89016
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2024)
;
_exptl_crystal_colour orange
_exptl_crystal_density_diffrn 1.36
_exptl_crystal_description platelet
_exptl_crystal_F_000 1312
_exptl_crystal_size_max 0.28
_exptl_crystal_size_mid 0.22
_exptl_crystal_size_min 0.04
_refine_diff_density_max 0.476
_refine_diff_density_min -0.348
_refine_ls_abs_structure_details
;
Flack x determined using 4774 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack -0.009(6)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.062
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 811
_refine_ls_number_reflns 11251
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.062
_refine_ls_R_factor_all 0.0353
_refine_ls_R_factor_gt 0.0326
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.2247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0823
_refine_ls_wR_factor_ref 0.0835
_reflns_number_gt 10665
_reflns_number_total 11251
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ox2008.cif
_cod_data_source_block 1
_cod_database_code 2023311
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_file
;
0 -21 0 1.43853 14.0806 5
0 -21 0 9.65193 16.3374 3
0 -21 0 4.31445 14.3997 6
0 -21 -1 10.6812 14.8293 5
0 -21 1 15.5809 14.3867 5
0 -21 1 15.7633 17.2398 3
0 -21 -1 4.35227 16.2621 3
0 -21 -1 32.7333 15.6788 6
0 -21 1 10.1251 14.0019 6
0 -21 2 141.107 16.7330 5
0 -21 -2 109.103 18.7442 5
0 -21 2 109.668 16.2669 6
0 -21 -2 128.272 19.6160 3
0 -21 2 106.674 19.8396 3
0 -21 -2 98.2826 18.2366 6
0 -21 3 124.494 15.5750 5
0 -21 -3 92.9375 18.9189 5
0 -21 3 73.0313 14.7541 6
0 -21 3 112.024 20.1610 3
0 -21 -3 81.5791 18.9142 3
0 -21 -3 126.032 19.3456 6
0 -21 -4 18.7471 16.9722 3
0 -21 4 24.1153 18.2125 3
0 -21 -4 46.2917 17.7497 5
0 -21 -4 26.6218 16.9756 6
0 -20 0 186.096 19.2416 5
0 -20 0 203.994 21.8193 3
0 -20 0 193.072 19.4776 6
0 -20 -1 57.6881 16.2214 5
0 -20 1 91.2582 15.7001 5
0 -20 -1 113.863 19.3743 3
0 -20 1 105.437 18.8517 3
0 -20 -1 88.4526 16.6274 6
0 -20 1 95.5751 16.3572 6
0 -20 -2 76.1055 17.1531 5
0 -20 2 64.6252 13.9187 5
0 -20 2 46.0222 13.7166 6
0 -20 2 83.4276 17.9328 3
0 -20 -2 85.9201 18.0426 3
0 -20 -2 65.6905 16.7414 6
0 -20 3 96.7626 14.4994 5
0 -20 -3 105.340 18.8455 5
0 -20 3 76.3479 14.3330 6
0 -20 -3 94.8329 18.3227 3
0 -20 3 129.756 19.7344 3
0 -20 -3 103.408 17.9817 6
0 -20 4 73.7655 18.2919 3
0 -20 -4 65.5248 17.5876 3
0 -20 -4 86.8790 18.3276 5
0 -20 -4 79.6750 18.2755 6
0 -20 5 234.917 24.3388 3
0 -20 -5 213.003 22.1587 3
0 -20 -5 227.869 23.4997 5
0 -20 -5 182.090 22.3744 6
0 -20 6 18.7823 17.4822 3
0 -20 -6 13.1981 17.6986 5
0 -20 -6 38.4844 18.1572 6
0 -20 7 45.3766 19.2493 3
0 -20 -7 19.6987 18.1388 5
0 -20 -7 56.8480 19.2219 6
0 -20 8 136.016 22.6885 3
0 -20 -8 114.959 22.0527 5
0 -20 -8 110.316 22.3919 6
0 -19 0 12.9916 15.5630 3
0 -19 0-4.03627 13.2359 5
0 -19 0-4.02730 13.2401 6
0 -19 1 25.3136 13.3417 5
0 -19 -1 14.9906 13.5828 5
0 -19 1 17.0491 13.0738 6
0 -19 -1 23.3366 15.9192 3
0 -19 1 28.5586 16.4237 3
0 -19 -1 37.0016 15.2588 6
0 -19 2 50.5665 13.7973 5
0 -19 -2 46.8036 15.2667 5
0 -19 2 20.1507 12.5179 6
0 -19 2 50.6669 15.8837 3
0 -19 -2 39.0421 16.3182 3
0 -19 -2 39.9234 15.1049 6
0 -19 3 27.6923 11.7950 5
0 -19 -3 32.4029 15.3019 5
0 -19 3 27.2256 15.4142 3
0 -19 -3 12.6278 15.7177 3
0 -19 -3 18.8927 15.3018 6
0 -19 3 31.9892 12.7400 6
0 -19 -4 208.253 21.9329 5
0 -19 -4 198.231 21.5373 6
0 -19 -4 225.248 21.8240 3
0 -19 4 214.288 22.1810 3
0 -19 -5 141.062 20.0914 6
0 -19 5 165.423 20.6335 3
0 -19 -5 149.497 20.4469 5
0 -19 -6 77.9223 18.6810 6
0 -19 6 116.173 19.8837 3
0 -19 -6 85.5875 18.7473 5
0 -19 -7 204.515 23.7302 6
0 -19 7 228.933 24.7049 3
0 -19 -7 214.074 23.5299 5
0 -19 -8 53.5311 18.7137 5
0 -19 -8 3.94829 17.3503 6
0 -19 8 17.2243 18.4863 3
0 -19 -9 32.7259 4.68853 2
0 -19 -9 102.271 21.3714 5
0 -19 -9 42.5040 4.75891 2
0 -19 9 116.027 21.2655 3
0 -19 -9 75.0854 20.6311 6
0 -19 -10 94.0976 21.7640 6
0 -19 -10 79.7509 10.1672 2
0 -19 -10 86.1329 10.8805 1
0 -19 -10 69.5272 9.51170 2
0 -18 0 64.9424 14.4063 6
0 -18 0 99.6606 20.2344 4
0 -18 0 98.3419 17.0178 3
0 -18 0 73.5480 14.7063 5
0 -18 1 50.9184 13.7168 5
0 -18 -1 22.6471 14.2217 5
0 -18 -1 66.6966 19.8833 4
0 -18 1 60.8791 19.2432 4
0 -18 1 60.6703 14.0557 6
0 -18 -1 36.0241 15.8623 3
0 -18 1 47.5153 16.1176 3
0 -18 -1 18.4690 13.8961 6
0 -18 2 88.9878 14.2996 5
0 -18 -2 102.304 20.2718 4
0 -18 2 71.6634 14.0343 6
0 -18 -2 99.3960 16.4320 5
0 -18 -2 91.5168 17.1856 3
0 -18 2 112.681 17.7047 3
0 -18 -2 89.7466 16.3978 6
0 -18 3 80.0471 13.5968 5
0 -18 -3 96.5202 19.6056 4
0 -18 3 80.2661 13.7412 6
0 -18 -3 78.0321 16.1038 5
0 -18 3 103.755 17.7725 3
0 -18 -3 95.4514 17.5774 3
0 -18 -3 86.7316 16.4153 6
0 -18 4 33.7968 11.1378 5
0 -18 4 54.6644 19.5072 4
0 -18 4 69.6580 17.1239 3
0 -18 -4 28.6533 15.6544 5
0 -18 -4 28.5293 15.6072 6
0 -18 4 39.5332 11.7718 6
0 -18 -5 323.317 26.6529 5
0 -18 -5 363.312 27.0304 6
0 -18 5 348.601 27.0633 3
0 -18 -6 8.74385 16.3040 5
0 -18 6 12.9558 16.0134 3
0 -18 -6-4.35203 15.7858 6
0 -18 -7 52.9634 18.2317 5
0 -18 -7 44.5508 17.6750 6
0 -18 7 56.0061 18.4868 3
0 -18 -8 191.147 22.4577 6
0 -18 -8 213.145 22.5292 5
0 -18 8 209.572 22.5160 3
0 -18 -9 155.081 11.7707 2
0 -18 -9 230.787 24.2460 6
0 -18 -9 251.573 24.4935 5
0 -18 -9 131.163 12.0358 2
0 -18 -9 189.864 13.3550 1
0 -18 9 279.144 24.7193 3
0 -18 -10 14.4767 19.0068 6
0 -18 -10-3.07296 9.49489 2
0 -18 -10 9.80294 9.77464 1
0 -18 -10 16.8731 8.74309 2
0 -18 -10 14.5223 18.7009 5
0 -18 10 9.78181 17.9802 3
0 -18 -11 53.7874 20.0725 6
0 -18 -11 24.4666 11.0304 2
0 -18 -11 39.9826 19.3754 5
0 -18 11 37.3721 18.9855 3
0 -18 -11 31.4603 10.6496 2
0 -18 -11 40.6339 11.4270 1
0 -17 0 4.31480 12.2363 5
0 -17 0 10.2936 14.4301 3
0 -17 0-11.0555 17.3485 4
0 -17 0 4.91557 12.4247 6
0 -17 -1 68.4873 15.2325 6
0 -17 1 80.9784 13.9139 5
0 -17 -1 85.4212 19.1883 4
0 -17 1 94.9841 19.3806 4
0 -17 1 60.1123 13.7251 6
0 -17 -1 61.6191 15.9137 3
0 -17 1 66.6577 16.1150 3
0 -17 -1 58.8297 14.6866 5
0 -17 -2 351.181 24.1357 6
0 -17 2 312.689 21.5408 5
0 -17 -2 303.376 23.5845 5
0 -17 2 339.440 21.6742 6
0 -17 -2 292.655 23.9782 3
0 -17 2 315.196 24.7020 3
0 -17 -2 367.194 26.7601 4
0 -17 -3-10.0695 14.1699 6
0 -17 3-3.55483 11.2398 6
0 -17 3-3.05600 10.9620 5
0 -17 -3 7.22397 14.1229 5
0 -17 3 8.33254 14.3427 3
0 -17 -3 7.83182 13.9911 3
0 -17 -3 30.7135 17.4716 4
0 -17 -4 305.985 25.3622 4
0 -17 4 277.208 24.8474 4
0 -17 4 266.075 22.8284 3
0 -17 4 296.458 19.4431 6
0 -17 4 255.298 18.9069 5
0 -17 -4 263.998 22.6751 5
0 -17 -4 274.826 23.1335 6
0 -17 5 514.309 31.2925 3
0 -17 -5 468.812 30.8221 5
0 -17 5 524.105 32.0186 4
0 -17 -5 441.061 30.6047 6
0 -17 6 71.7037 17.9912 3
0 -17 -6 78.2653 17.5573 6
0 -17 -6 61.8816 17.2356 5
0 -17 6 94.3513 19.4311 4
0 -17 7 257.849 22.1592 3
0 -17 7 333.049 24.3899 4
0 -17 -7 251.909 22.3388 6
0 -17 -7 273.212 23.0037 5
0 -17 -8 102.138 10.4194 1
0 -17 -8 81.6920 9.00044 2
0 -17 8 156.262 21.0202 4
0 -17 -8 114.908 19.7243 6
0 -17 -8 84.2237 9.45939 2
0 -17 8 114.580 19.5826 3
0 -17 -8 128.993 19.7215 5
0 -17 -9 10.0451 9.35683 1
0 -17 -9 2.58881 8.54335 2
0 -17 -9 4.59747 8.23439 2
0 -17 -9 7.66326 16.5452 5
0 -17 9 23.6345 17.4955 3
0 -17 9 1.46853 17.4843 4
0 -17 -9 20.9791 17.0863 6
0 -17 10 166.617 22.1884 3
0 -17 10 180.826 21.5969 4
0 -17 -10 161.441 22.2370 6
0 -17 -10 138.222 13.4517 1
0 -17 -10 99.1995 12.9165 2
0 -17 -10 160.281 21.9666 5
0 -17 11 6.53923 17.6930 4
0 -17 11 27.2828 18.0180 3
0 -17 -11 13.5137 18.5433 6
0 -17 -11 9.47236 11.0087 1
0 -17 -11 10.1181 11.1590 2
0 -17 -11 18.8369 19.0972 5
0 -17 12 65.5864 19.4721 4
0 -17 -12 34.9348 12.9297 1
0 -17 -12 34.8228 18.9248 5
0 -17 -12 35.4076 12.1333 2
0 -17 -12 64.8906 21.0136 6
0 -17 -13 85.3623 14.9411 1
0 -17 -13 76.5274 14.9508 2
0 -17 -13 114.374 22.3172 5
0 -17 -13 103.467 22.3081 6
0 -16 0 1215.29 55.5585 6
0 -16 0 1339.29 58.6354 4
0 -16 0 1208.42 57.0631 3
0 -16 0 1164.16 55.2831 5
0 -16 -1 395.793 26.2844 6
0 -16 1 416.746 25.3488 5
0 -16 -1 388.407 26.2560 5
0 -16 1 409.807 25.3227 6
0 -16 1 529.763 30.5691 4
0 -16 -1 529.645 30.7314 4
0 -16 1 435.205 28.2410 3
0 -16 -1 437.158 27.8785 3
0 -16 -2 59.0734 14.6344 6
0 -16 2 48.9169 12.6180 5
0 -16 -2 94.2198 18.7673 4
0 -16 2 46.7185 12.5818 6
0 -16 -2 71.7295 15.4781 5
0 -16 2 59.9987 16.1149 3
0 -16 -2 61.6674 15.5559 3
0 -16 -3 555.146 32.7559 6
0 -16 3 592.559 30.2478 6
0 -16 3 578.364 30.0512 5
0 -16 -3 605.612 34.8221 4
0 -16 3 612.250 34.1781 3
0 -16 -3 565.947 32.8930 5
0 -16 -4 95.6389 17.2231 5
0 -16 -4 168.464 20.9854 4
0 -16 4 162.710 20.6817 4
0 -16 4 138.269 17.7997 3
0 -16 4 131.768 13.7575 6
0 -16 -4 87.2436 16.5365 6
0 -16 4 126.577 13.7529 5
0 -16 -5 389.749 27.9650 5
0 -16 5 488.014 29.5128 3
0 -16 5 461.095 29.1961 4
0 -16 -5 409.659 29.5272 4
0 -16 -5 425.124 28.4681 6
0 -16 -6 241.765 22.9753 6
0 -16 -6 223.706 22.2402 5
0 -16 6 299.564 23.9006 4
0 -16 6 290.163 23.6345 3
0 -16 -7 292.246 15.1966 1
0 -16 -7 316.325 24.9539 5
0 -16 7 339.082 25.5184 3
0 -16 7 416.011 26.1745 4
0 -16 -7 214.160 14.1543 2
0 -16 -7 240.550 14.0138 2
0 -16 -7 327.843 25.0399 6
0 -16 -8 208.375 14.7799 2
0 -16 -8 268.255 23.6180 6
0 -16 -8 261.753 23.9776 5
0 -16 8 314.396 24.1100 3
0 -16 8 325.527 24.0039 4
0 -16 -8 228.540 15.2371 1
0 -16 -9 68.2952 10.8168 1
0 -16 -9 45.8027 17.7284 6
0 -16 -9 55.3325 17.4890 5
0 -16 -9 46.0308 10.2251 2
0 -16 9 92.1679 18.5932 4
0 -16 9 64.4806 17.9335 3
0 -16 -10 22.9763 17.2635 6
0 -16 -10 7.97295 10.4871 1
0 -16 -10 5.78339 17.1156 5
0 -16 -10 14.1817 10.4554 2
0 -16 10 20.8059 17.3223 3
0 -16 10 13.8438 16.6306 4
0 -16 -11 34.0272 18.2434 6
0 -16 -11 10.4230 11.4373 1
0 -16 -11 14.1081 17.0382 5
0 -16 -11 12.8170 11.2136 2
0 -16 11 36.4808 17.2505 4
0 -16 -12 128.840 21.6948 6
0 -16 -12 92.9421 14.6872 1
0 -16 -12 96.8686 20.9853 5
0 -16 -12 83.7372 14.3484 2
0 -16 12 119.385 19.7597 4
0 -16 -13 70.2310 20.8816 5
0 -16 -13 43.3400 13.8472 2
0 -16 -13 40.4700 13.9033 1
0 -16 -13 43.7243 19.4832 6
0 -16 -14 255.275 27.3853 6
0 -16 -14 168.509 19.1052 2
0 -16 -14 207.639 20.0392 1
0 -16 -14 237.962 26.6228 5
0 -15 0 0.55247 11.9792 5
0 -15 0 12.1392 12.1390 6
0 -15 0-1.30585 13.6421 3
0 -15 0 3.88278 15.5816 4
0 -15 1 342.161 24.2514 3
0 -15 -1 326.417 24.1108 3
0 -15 1 360.657 25.7895 4
0 -15 -1 382.106 26.3103 4
0 -15 1 347.456 21.9802 6
0 -15 -1 344.766 22.9530 6
0 -15 1 319.138 21.4503 5
0 -15 -1 337.432 22.5904 5
0 -15 2 880.351 41.0275 3
0 -15 -2 698.724 38.6578 5
0 -15 -2 830.429 41.3159 4
0 -15 2 792.899 37.4784 6
0 -15 -2 719.609 38.8544 6
0 -15 2 791.625 37.4257 5
0 -15 3 57.0574 14.6016 3
0 -15 3 49.5415 11.7775 6
0 -15 -3 54.0554 14.1900 5
0 -15 -3 71.3759 17.9716 4
0 -15 3 49.2439 11.9780 5
0 -15 -3 44.0663 14.5262 6
0 -15 -4 403.674 26.9098 6
0 -15 4 433.221 27.1653 3
0 -15 4 419.575 23.2608 6
0 -15 -4 377.971 26.5594 5
0 -15 4 424.659 23.1923 5
0 -15 -4 452.106 28.7222 4
0 -15 4 414.922 28.1491 4
0 -15 -5 781.661 42.6497 5
0 -15 -5 772.319 42.5133 6
0 -15 -5 895.727 44.0219 4
0 -15 5 928.941 43.7975 4
0 -15 5 872.496 43.4599 3
0 -15 -6 56.5516 7.04870 2
0 -15 -6 72.7664 8.16608 1
0 -15 -6 75.6806 16.1677 6
0 -15 -6 53.0768 7.45705 2
0 -15 -6 77.4377 15.9699 5
0 -15 6 88.5204 16.9785 3
0 -15 -7 266.853 17.1065 2
0 -15 -7 358.946 25.8526 6
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-10 6 -2 27.2878 21.0528 2
-10 6 -3 171.436 27.1006 2
-10 6 -4 553.209 40.4381 2
-10 6 -5 199.061 27.6319 2
-10 6 -6 59.8104 23.2634 2
-10 6 -7 117.384 25.6102 2
-10 7 9 77.1538 21.9860 8
-10 7 9 68.0529 23.0429 2
10 7 -9 38.2878 15.7268 3
-10 7 8 263.167 28.0587 8
-10 7 8 284.737 30.0771 2
10 7 -8 278.060 22.2572 3
-10 7 7 5.09705 20.4220 8
-10 7 7 55.3842 21.5603 2
10 7 -7 54.4510 14.6645 3
-10 7 6 286.766 29.2008 8
-10 7 6 307.269 30.4041 2
10 7 -6 317.621 21.8882 3
-10 7 5 52.6477 21.0194 8
-10 7 5 66.0904 23.2725 2
10 7 -5 47.8454 13.0768 3
-10 7 4 72.4244 21.8701 8
-10 7 4 67.1123 22.8483 2
10 7 -4 58.2308 12.3884 3
-10 7 3 470.177 35.5779 2
10 7 -3 402.765 22.7333 3
-10 7 2-21.5842 21.8587 2
-10 7 1 327.796 31.3014 2
-10 7 0 182.055 26.4384 2
-10 7 -1 184.141 26.6298 2
-10 7 -2 186.799 27.3773 2
-10 7 -3 112.613 24.7460 2
-10 7 -4 67.0698 22.9203 2
-10 7 -5 109.156 25.4196 2
-10 7 -6 338.468 32.9417 2
-10 8 8 284.109 29.7808 8
-10 8 8 382.929 33.0990 2
10 8 -8 351.686 24.4764 3
-10 8 7 31.9734 21.9617 8
-10 8 7 13.1204 20.4646 2
10 8 -7-1.73469 13.3696 3
-10 8 6 52.9874 21.5125 8
-10 8 6 29.7765 20.4962 2
10 8 -6 19.1193 13.0917 3
-10 8 5 104.669 23.5577 2
-10 8 5 83.3628 22.7350 8
-10 8 4 136.003 24.5655 2
-10 8 3 154.778 25.0752 2
-10 8 2 28.6794 21.3045 2
-10 8 1 218.399 27.5131 2
-10 8 0 60.4385 22.8777 2
-10 8 -1 3.66916 21.2269 2
-10 8 -2 92.2959 24.5006 2
-10 8 -3 144.571 25.8619 2
-10 8 -4 482.781 37.5659 2
-10 8 -5 30.6863 22.1852 2
-10 9 7 118.191 24.0711 2
-10 9 7 103.338 23.2338 8
-10 9 6 659.651 41.6259 2
-10 9 6 533.952 38.9496 8
-10 9 5 14.1526 21.5860 2
-10 9 4 52.0965 22.4449 2
-10 9 3 195.355 26.7404 2
-10 9 2 49.7587 22.7572 2
-10 9 1 281.369 30.1345 2
-10 9 0 68.4563 22.7965 2
-10 9 -1 49.8525 22.8467 2
-10 9 -2 159.595 26.1703 2
-10 9 -3 71.9347 23.1242 2
-10 9 -4 99.1236 24.3477 2
-10 10 5 86.3634 23.5169 2
-10 10 4 122.632 24.5498 2
-10 10 3 55.0202 21.9278 2
-10 10 2 31.6641 21.5552 2
-10 10 1 90.9114 23.3727 2
-10 10 0 39.2275 22.2454 2
-10 10 -1 291.002 30.8659 2
-10 10 -2 131.572 24.4948 2
-11 -6 3 72.7145 22.6274 8
-11 -6 3 80.3279 16.7958 5
-11 -6 3 95.3881 25.3227 2
-11 -6 3 77.8461 17.2547 6
-11 -6 2 66.8299 21.8056 8
-11 -6 2 46.2579 16.6510 5
-11 -6 2 54.3198 23.6154 2
-11 -6 2 54.5584 17.5532 6
-11 -6 1 59.1279 17.5294 5
-11 -6 1 27.2523 22.8723 2
-11 -6 1 74.7785 22.8204 8
-11 -6 1 83.1405 18.0698 6
-11 -6 0 225.010 23.7633 5
-11 -6 0 226.191 23.9473 6
-11 -6 0 203.438 28.6805 2
-11 -6 0 247.949 27.1982 8
-11 -5 5 41.3263 15.9055 5
-11 -5 5 17.7414 15.1519 6
-11 -5 5 24.7491 22.2998 2
-11 -5 5 39.8690 21.7913 8
-11 -5 4 6.68088 14.9751 5
-11 -5 4 2.21742 14.7473 6
-11 -5 4 6.49640 21.6066 2
-11 -5 4 10.7011 20.3738 8
-11 -5 3 156.674 20.1607 5
-11 -5 3 157.427 24.6924 8
-11 -5 3 120.853 19.0963 6
-11 -5 3 142.696 26.6679 2
-11 -5 2 242.729 26.9997 8
-11 -5 2 189.122 21.7975 6
-11 -5 2 199.033 29.2899 2
-11 -5 2 221.695 22.4245 5
-11 -5 1 224.521 23.8909 6
-11 -5 1 267.619 27.9976 8
-11 -5 1 263.663 30.7308 2
-11 -5 1 277.527 24.9247 5
-11 -5 0 203.963 23.3182 6
-11 -5 0 220.736 29.3824 2
-11 -5 0 206.125 25.9950 8
-11 -5 0 215.945 23.0734 5
-11 -5 -1 178.503 25.5182 8
-11 -5 -1 140.621 27.0450 2
-11 -5 -2 192.874 25.5316 8
-11 -5 -2 164.084 27.3285 2
-11 -4 6 126.587 18.0870 5
-11 -4 6 128.844 18.7301 6
-11 -4 6 175.831 27.4067 2
-11 -4 6 152.969 24.7808 8
-11 -4 5 139.262 19.4499 5
-11 -4 5 145.415 19.5057 6
-11 -4 5 158.695 27.2774 2
-11 -4 5 159.883 25.2208 8
-11 -4 4 465.297 30.4924 5
-11 -4 4 441.863 30.2283 6
-11 -4 4 425.499 37.7474 2
-11 -4 4 485.365 35.4950 8
-11 -4 3 45.9458 17.1977 5
-11 -4 3 58.0485 22.2812 8
-11 -4 3 36.2306 16.7628 6
-11 -4 3 27.3532 21.6017 2
-11 -4 2 179.995 24.9700 8
-11 -4 2 191.511 21.9368 6
-11 -4 2 158.131 21.3077 5
-11 -4 2 158.188 27.4050 2
-11 -4 1 109.964 22.7964 8
-11 -4 1 90.2072 19.4932 6
-11 -4 1 60.3606 24.0747 2
-11 -4 1 91.2526 19.3117 5
-11 -4 0 395.503 30.2132 5
-11 -4 0 382.954 29.6382 6
-11 -4 0 425.671 33.0934 8
-11 -4 0 397.476 35.8617 2
-11 -4 -1 70.6565 21.6834 8
-11 -4 -1 81.2505 24.8605 2
-11 -4 -2 73.3499 22.1126 8
-11 -4 -2 44.1795 23.1942 2
-11 -4 -3 33.3373 20.5485 8
-11 -4 -3 16.2342 22.4372 2
-11 -3 7 35.6244 23.1667 2
-11 -3 7 36.6271 15.3015 6
-11 -3 7 38.2559 15.9470 5
-11 -3 6 148.797 27.1792 2
-11 -3 6 128.754 18.7201 6
-11 -3 6 165.161 19.7970 5
-11 -3 5 44.4493 16.6500 6
-11 -3 5 38.1956 24.2272 2
-11 -3 5 51.0196 21.7882 8
-11 -3 5 40.7249 16.2060 5
-11 -3 4 53.8653 17.2459 6
-11 -3 4 55.1442 24.1374 2
-11 -3 4 44.3932 17.3876 5
-11 -3 4 52.7543 22.4255 8
-11 -3 3 40.9471 17.3147 5
-11 -3 3 70.8839 18.1519 6
-11 -3 3 75.5226 21.8130 8
-11 -3 2 69.4397 18.7670 5
-11 -3 2 105.406 23.0118 8
-11 -3 2 103.411 19.4855 6
-11 -3 2 115.684 25.6255 2
-11 -3 1 49.2072 17.5803 5
-11 -3 1 48.7147 23.8894 2
-11 -3 1 42.0586 18.3347 6
-11 -3 1 75.8672 21.7576 8
-11 -3 0 191.617 26.1048 8
-11 -3 0 184.346 28.5426 2
-11 -3 -1 210.043 26.3913 8
-11 -3 -1 219.521 29.6876 2
-11 -3 -2 270.237 28.5904 8
-11 -3 -2 254.187 31.4849 2
-11 -3 -3 106.061 26.0762 2
-11 -3 -3 78.0255 21.2107 8
11 -3 4 115.234 16.5964 3
-11 -3 -4 183.679 28.4776 2
-11 -3 -4 176.838 25.0588 8
-11 -2 7 166.571 20.5445 6
-11 -2 7 145.601 19.8794 5
-11 -2 6 85.6874 17.7664 6
-11 -2 6 97.2714 18.0254 5
-11 -2 5 182.169 21.7935 5
-11 -2 5 191.964 21.9799 6
-11 -2 5 199.665 26.1250 8
-11 -2 4 371.469 28.0981 5
-11 -2 4 328.243 27.1390 6
-11 -2 4 375.574 31.6975 8
-11 -2 3 103.833 19.5764 5
-11 -2 3 85.9928 21.9295 8
-11 -2 3 88.7274 19.3793 6
-11 -2 2 34.4584 17.6364 6
-11 -2 2 11.5829 21.0412 8
-11 -2 2 1.77215 16.2234 5
-11 -2 1 51.6330 21.8044 8
-11 -2 0 82.4187 22.6932 8
-11 -2 -1 29.6747 20.8301 8
-11 -2 -2 42.1512 21.2915 8
-11 -2 -3 80.3128 22.3660 8
11 -2 4 38.0472 13.4669 3
-11 -2 -4 91.8296 23.6760 8
-11 -1 7 40.6004 17.5198 5
-11 -1 7 25.0648 16.8429 6
-11 -1 6 59.1323 17.7483 5
-11 -1 6 53.8704 17.7585 6
-11 -1 5 19.5527 16.5539 5
-11 -1 5 23.7023 17.0950 6
-11 -1 4 77.0849 18.5691 6
-11 -1 4 37.3953 17.3145 5
-11 -1 4 60.4694 22.1716 8
-11 -1 3-11.5754 17.6751 6
-11 -1 3 5.35675 16.9504 5
-11 -1 3 15.9487 20.7053 8
-11 -1 2 162.109 24.6603 8
-11 -1 1 38.5459 21.3055 8
-11 -1 0 160.235 24.9498 8
-11 -1 -1 139.897 24.8546 8
-11 -1 -2 6.39283 20.4781 8
-11 -1 -3 254.534 28.6947 8
-11 -1 -4 62.9834 22.1624 8
-11 0 7 364.245 28.9923 6
-11 0 7 402.589 32.5660 8
-11 0 7 407.591 29.3169 5
-11 0 7 405.586 35.7756 2
-11 0 6 287.894 25.4449 6
-11 0 6 272.819 25.3128 5
-11 0 6 260.931 31.4714 2
-11 0 5 66.8289 18.2792 6
-11 0 5 54.4834 24.7013 2
-11 0 5 52.1012 18.3768 5
-11 0 4 488.911 36.6159 8
-11 0 4 511.021 39.4544 2
-11 0 3 70.1830 22.4208 8
-11 0 3 85.9366 24.7926 2
-11 0 2 53.4738 21.7465 8
-11 0 2 76.8401 24.3281 2
-11 0 1 244.460 28.3047 8
-11 0 1 284.821 31.7350 2
-11 0 0 51.0345 24.2305 2
-11 0 0 38.6504 21.7746 8
-11 0 -1 6.75271 21.9367 2
-11 0 -1 20.2925 20.9669 8
-11 0 -2-2.71739 21.8143 2
-11 0 -2 12.7497 20.7986 8
11 0 3-5.78086 11.7336 3
-11 0 -3 1.05851 21.0908 8
-11 0 -3 13.7168 22.6870 2
-11 0 -4 1.05420 21.2684 8
-11 0 -4 23.5162 23.2516 2
-11 1 7 10.6815 22.0892 2
-11 1 7 15.9952 21.0406 8
-11 1 6 13.3242 22.0037 2
-11 1 5 18.6343 23.4867 2
-11 1 4 58.3788 24.1644 2
-11 1 3-14.5687 22.0241 2
-11 1 3 7.63548 21.0754 8
-11 1 2 195.118 28.1115 2
-11 1 2 120.196 23.5476 8
-11 1 1-1.33355 21.9072 2
-11 1 1 37.7297 22.0435 8
-11 1 0 149.226 25.9105 8
-11 1 0 197.814 28.4019 2
-11 1 -1 92.0620 23.6444 8
-11 1 -1 92.0200 24.6829 2
-11 1 -2 11.7412 20.8068 8
-11 1 -2 39.4851 22.7408 2
-11 1 -3 247.411 27.8856 8
-11 1 -3 214.289 29.4809 2
-11 1 -4 53.2725 21.7053 8
-11 1 -4 27.7258 23.2705 2
-11 2 7 143.029 27.1020 2
-11 2 7 159.949 25.4484 8
-11 2 6 85.1026 25.1831 2
-11 2 6 98.9185 23.7927 8
-11 2 5 236.784 30.4667 2
-11 2 4 286.788 31.4305 2
-11 2 3 119.301 26.0035 2
-11 2 3 66.2682 22.3851 8
-11 2 2 35.8996 23.4515 2
-11 2 2 33.5642 21.8799 8
-11 2 1 52.0603 23.7900 2
-11 2 1 37.7917 20.9576 8
-11 2 0 118.092 26.1643 2
-11 2 0 92.8788 23.1877 8
-11 2 -1 36.7278 21.9077 8
-11 2 -1 52.8325 23.7249 2
-11 2 -2 72.3754 22.7441 8
-11 2 -2 62.7063 24.8944 2
-11 2 -3 89.8707 23.1989 8
-11 2 -3 42.6687 24.6817 2
-11 2 -4 100.508 23.9528 8
-11 2 -4 137.311 26.6758 2
-11 3 7 41.3034 22.5263 2
-11 3 7 41.7864 22.6900 8
-11 3 6 154.270 27.0527 2
-11 3 6 124.261 24.7610 8
-11 3 5 54.5573 24.6507 2
-11 3 4 54.4579 24.2491 2
-11 3 3 71.6106 24.3477 2
-11 3 2 134.376 26.9888 2
-11 3 2 96.9402 23.1379 8
-11 3 1 47.9807 23.0672 2
-11 3 1 56.6963 21.7368 8
-11 3 0 166.534 28.4475 2
-11 3 0 195.183 26.4641 8
-11 3 -1 161.901 25.8226 8
-11 3 -1 159.974 27.4123 2
-11 3 -2 220.490 27.7561 8
-11 3 -2 232.972 29.9710 2
-11 3 -3 97.7067 24.0900 8
-11 3 -3 86.7408 25.4774 2
-11 3 -4 173.586 26.3401 8
-11 3 -4 152.728 27.6881 2
-11 4 6 136.979 26.5922 2
-11 4 6 129.230 25.3590 8
-11 4 5 158.258 27.4041 2
-11 4 5 128.016 25.4550 8
-11 4 4 484.508 39.0718 2
-11 4 3 29.0785 23.8508 2
-11 4 2 135.463 26.9546 2
-11 4 2 180.235 26.5468 8
-11 4 1 66.6644 25.2445 2
-11 4 1 113.636 23.8255 8
-11 4 0 291.721 30.8881 8
-11 4 0 332.861 34.0938 2
-11 4 -1 89.9398 24.2811 8
-11 4 -1 74.5126 25.1701 2
-11 4 -2 74.4129 23.7810 8
-11 4 -2 69.4464 24.1369 2
-11 4 -3 32.2154 21.7107 8
-11 4 -3 45.4321 23.3849 2
-11 5 5 9.26854 21.4251 2
-11 5 5 15.4067 21.1547 8
-11 5 4 39.6752 22.5171 2
-11 5 4 11.0342 22.2781 8
-11 5 3 150.672 27.2152 2
-11 5 2 184.290 28.5869 2
-11 5 1 247.781 30.3960 2
-11 5 1 209.140 28.2323 8
-11 5 0 210.582 30.0505 2
-11 5 0 235.221 29.0516 8
-11 5 -1 180.382 26.9419 8
-11 5 -1 165.289 27.9938 2
-11 5 -2 115.636 25.0045 8
-11 5 -2 80.4244 24.7070 2
-11 6 3 88.2589 24.9990 2
-11 6 2 14.5334 22.5196 2
-11 6 1 98.3067 24.6103 8
-11 6 1 61.1265 24.1087 2
-11 6 0 234.204 29.1008 8
-11 6 0 196.703 28.8447 2
0 0 0 0.00 0.00 0
TITL exp_131_auto in P2(1)
REM P2(1) (#4 in standard setting)
CELL 0.71073 9.548665 17.899167 18.000079 90.0000 94.1031 90.0000
ZERR 3.00 0.000169 0.000264 0.000308 0.0000 0.0015 0.0000
LATT -1
SYMM -x, y+1/2,-z
SFAC C H N O Ni
UNIT 129.00 78.00 6.00 18.00 6.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 29587
_shelx_res_file
;
TITL exp_131_auto_a.res in P2(1)
exp_131_auto.res
created by SHELXL-2018/3 at 17:01:55 on 22-Aug-2024
REM Old TITL exp_131_auto in P2(1)
REM SHELXT solution in P2(1): R1 0.070, Rweak 0.031, Alpha 0.004
REM 0.782 for 10 systematic absences, Orientation as input
REM Flack x = 0.000 ( 0.006 ) from 5338 Parsons' quotients
REM Formula found by SHELXT: C78 C28 O6 Ni2
CELL 0.71073 9.5487 17.8992 18.0001 90 94.103 90
ZERR 4 0.0002 0.0003 0.0003 0 0.002 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC C H N Ni O
UNIT 160 120 8 4 8
L.S. 10
PLAN 5
TEMP -153
CONF N1 C14 C34 N2
CONF N3 C54 C74 N4
MPLA 4 O1 O2 N1 N2
MPLA 4 O3 O4 N3 N4
MPLA 5 Ni1 O1 O2 N1 N2
MPLA 5 Ni2 O3 O4 N3 N4
CONF
BOND $H
fmap 2
acta
MORE -1
REM
REM
REM
WGHT 0.054900 0.224700
FVAR 0.73523
NI1 4 0.498420 0.498066 0.377495 11.00000 0.02048 0.02600 =
0.02435 0.00040 0.00211 0.00201
NI2 4 0.709919 0.437943 0.964940 11.00000 0.02231 0.02770 =
0.02195 0.00311 0.00268 -0.00443
O1 5 0.633818 0.432860 0.414693 11.00000 0.02810 0.02971 =
0.02894 -0.00165 0.00115 0.00467
O3 5 0.751520 0.414018 1.063894 11.00000 0.03026 0.02906 =
0.02597 0.00507 0.00220 -0.00316
O4 5 0.620916 0.347706 0.958736 11.00000 0.03400 0.03532 =
0.02811 0.00500 0.00170 -0.01073
N1 3 0.370281 0.422273 0.352441 11.00000 0.02545 0.02661 =
0.02397 -0.00001 0.00626 0.00343
O2 5 0.627187 0.571181 0.404108 11.00000 0.02415 0.03150 =
0.03248 -0.00081 0.00116 0.00120
N4 3 0.665903 0.462189 0.865109 11.00000 0.02087 0.02678 =
0.02164 0.00161 0.00312 -0.00084
N3 3 0.810453 0.526983 0.973311 11.00000 0.02118 0.02853 =
0.02312 0.00312 0.00620 0.00050
N2 3 0.361163 0.565575 0.341748 11.00000 0.02087 0.02974 =
0.02231 0.00012 0.00338 -0.00080
C48 1 0.912147 0.640631 1.025329 11.00000 0.02418 0.02961 =
0.01907 -0.00060 0.00468 -0.00122
C21 1 0.601073 0.642498 0.412433 11.00000 0.03014 0.03149 =
0.02271 -0.00116 0.00413 -0.00234
C28 1 0.229529 0.681195 0.323120 11.00000 0.02434 0.02273 =
0.03104 -0.00027 0.00434 -0.00118
C67 1 0.607562 0.420115 0.812786 11.00000 0.01636 0.03370 =
0.02525 0.00038 0.00421 0.00217
C74 1 0.708079 0.539259 0.848817 11.00000 0.02220 0.02992 =
0.02170 0.00179 0.00395 -0.00308
AFIX 13
H74 2 0.729469 0.542734 0.795349 11.00000 -1.20000
AFIX 0
C47 1 0.845641 0.565645 1.032668 11.00000 0.01461 0.03119 =
0.02318 0.00170 0.00251 0.00247
C43 1 0.781608 0.486678 1.250533 11.00000 0.01839 0.04885 =
0.02365 0.00444 0.00311 0.00172
AFIX 43
H43 2 0.766789 0.469454 1.299272 11.00000 -1.20000
AFIX 0
C14 1 0.226912 0.453736 0.344263 11.00000 0.02187 0.02694 =
0.02504 -0.00055 0.00220 0.00079
AFIX 13
H14 2 0.163361 0.418802 0.314485 11.00000 -1.20000
AFIX 0
C7 1 0.395697 0.351055 0.341941 11.00000 0.02928 0.02948 =
0.02379 0.00244 0.01063 0.00218
C29 1 0.215896 0.702944 0.249238 11.00000 0.02722 0.02726 =
0.03563 -0.00210 0.00264 0.00077
AFIX 43
H29 2 0.285340 0.689186 0.216544 11.00000 -1.20000
AFIX 0
C68 1 0.605953 0.446536 0.732836 11.00000 0.02191 0.03100 =
0.02407 -0.00338 0.00195 -0.00458
C46 1 0.820829 0.537674 1.106357 11.00000 0.01320 0.03396 =
0.02403 0.00290 0.00528 0.00247
C63 1 0.433240 0.207000 0.851288 11.00000 0.02470 0.03925 =
0.04671 -0.00081 0.00720 -0.00841
AFIX 43
H63 2 0.396323 0.158603 0.859260 11.00000 -1.20000
AFIX 0
C57 1 1.143227 0.416091 0.868274 11.00000 0.03765 0.03792 =
0.04256 0.00217 0.00554 0.00758
AFIX 43
H57 2 1.184525 0.372500 0.890556 11.00000 -1.20000
AFIX 0
C58 1 1.193136 0.444234 0.805517 11.00000 0.02709 0.05203 =
0.04451 0.00673 0.01189 0.00708
AFIX 43
H58 2 1.274262 0.423094 0.786213 11.00000 -1.20000
AFIX 0
C78 1 0.387542 0.702460 0.887146 11.00000 0.04797 0.04733 =
0.04329 0.00067 0.01432 0.01539
AFIX 43
H78 2 0.318822 0.739063 0.896309 11.00000 -1.20000
AFIX 0
C75 1 0.592984 0.595196 0.863685 11.00000 0.02576 0.03250 =
0.02228 0.00014 0.00279 0.00019
C54 1 0.843557 0.553428 0.898487 11.00000 0.02274 0.02705 =
0.02064 0.00345 0.00489 -0.00346
AFIX 13
H54 2 0.863197 0.608293 0.900571 11.00000 -1.20000
AFIX 0
C41 1 0.777714 0.462684 1.117635 11.00000 0.01478 0.03597 =
0.02302 0.00247 0.00339 0.00224
C39 1 0.168104 0.465596 0.101252 11.00000 0.02606 0.03762 =
0.02813 -0.00229 -0.00227 0.00044
AFIX 43
H39 2 0.089236 0.448033 0.071073 11.00000 -1.20000
AFIX 0
C22 1 0.712505 0.688052 0.442320 11.00000 0.02737 0.03935 =
0.03875 -0.00109 -0.00086 -0.00513
AFIX 43
H22 2 0.801998 0.666249 0.454270 11.00000 -1.20000
AFIX 0
C42 1 0.761982 0.438656 1.191457 11.00000 0.02209 0.03696 =
0.02838 0.00498 0.00205 -0.00153
AFIX 43
H42 2 0.737296 0.388169 1.200234 11.00000 -1.20000
AFIX 0
C61 1 0.560141 0.315768 0.899916 11.00000 0.01688 0.03586 =
0.03301 -0.00161 0.00438 -0.00340
C69 1 0.517342 0.502801 0.703997 11.00000 0.02471 0.04258 =
0.02770 -0.00358 0.00179 0.00324
AFIX 43
H69 2 0.449771 0.524300 0.733838 11.00000 -1.20000
AFIX 0
C24 1 0.563532 0.796653 0.438675 11.00000 0.04520 0.03115 =
0.03515 -0.00434 0.00195 -0.00264
AFIX 43
H24 2 0.550658 0.848194 0.448786 11.00000 -1.20000
AFIX 0
C35 1 0.266650 0.511225 0.219981 11.00000 0.01868 0.02597 =
0.02613 0.00291 0.00210 0.00363
C53 1 0.827945 0.701522 1.004084 11.00000 0.02896 0.03099 =
0.03235 -0.00098 0.00682 0.00242
AFIX 43
H53 2 0.728710 0.696194 0.999718 11.00000 -1.20000
AFIX 0
C62 1 0.501468 0.244181 0.909355 11.00000 0.02736 0.03853 =
0.03957 0.00430 0.00584 -0.00966
AFIX 43
H62 2 0.509713 0.221457 0.957164 11.00000 -1.20000
AFIX 0
C23 1 0.694170 0.762793 0.454377 11.00000 0.03869 0.03866 =
0.04047 -0.00575 0.00127 -0.00952
AFIX 43
H23 2 0.771370 0.792081 0.473700 11.00000 -1.20000
AFIX 0
C55 1 0.967785 0.513113 0.868880 11.00000 0.02059 0.03271 =
0.02639 0.00263 0.00496 -0.00244
C25 1 0.454071 0.754190 0.408389 11.00000 0.03418 0.02963 =
0.03093 -0.00038 0.00168 0.00092
AFIX 43
H25 2 0.365185 0.777108 0.397660 11.00000 -1.20000
AFIX 0
C40 1 0.153350 0.485560 0.174333 11.00000 0.02189 0.03417 =
0.03126 0.00167 0.00476 0.00248
AFIX 43
H40 2 0.063786 0.481666 0.193838 11.00000 -1.20000
AFIX 0
C1 1 0.641777 0.361575 0.399528 11.00000 0.03000 0.03585 =
0.02602 0.00545 0.01038 0.00659
C72 1 0.710694 0.439357 0.615533 11.00000 0.03643 0.03737 =
0.03035 -0.00780 0.01316 -0.00741
AFIX 43
H72 2 0.776265 0.417089 0.584985 11.00000 -1.20000
AFIX 0
C34 1 0.242035 0.527015 0.301006 11.00000 0.01919 0.02762 =
0.02600 -0.00055 0.00249 0.00118
AFIX 13
H34 2 0.154882 0.557587 0.303665 11.00000 -1.20000
AFIX 0
C73 1 0.703126 0.414647 0.687661 11.00000 0.02457 0.03036 =
0.03435 -0.00295 0.00908 -0.00051
AFIX 43
H73 2 0.763819 0.376018 0.706657 11.00000 -1.20000
AFIX 0
C45 1 0.844818 0.584994 1.169216 11.00000 0.01934 0.03338 =
0.02627 0.00027 0.00138 0.00336
AFIX 43
H45 2 0.876601 0.634614 1.162171 11.00000 -1.20000
AFIX 0
C44 1 0.823261 0.560921 1.240192 11.00000 0.02139 0.04388 =
0.02438 -0.00080 0.00228 0.00599
AFIX 43
H44 2 0.836356 0.593981 1.281391 11.00000 -1.20000
AFIX 0
C64 1 0.416669 0.238884 0.780193 11.00000 0.02249 0.04178 =
0.03996 -0.00975 0.00906 -0.00724
AFIX 43
H64 2 0.365882 0.213393 0.740571 11.00000 -1.20000
AFIX 0
C51 1 1.032723 0.777928 0.996332 11.00000 0.05013 0.03026 =
0.03612 -0.00412 0.01395 -0.01138
AFIX 43
H51 2 1.074103 0.824520 0.985272 11.00000 -1.20000
AFIX 0
C52 1 0.887784 0.769544 0.989339 11.00000 0.05187 0.02657 =
0.03571 -0.00234 0.00552 0.00524
AFIX 43
H52 2 0.829756 0.810759 0.974366 11.00000 -1.20000
AFIX 0
C30 1 0.100096 0.745081 0.222827 11.00000 0.03504 0.03604 =
0.04233 0.00460 -0.00750 0.00304
AFIX 43
H30 2 0.090731 0.759946 0.172050 11.00000 -1.20000
AFIX 0
C26 1 0.469813 0.677104 0.392651 11.00000 0.03006 0.02960 =
0.02205 0.00225 0.00488 -0.00146
C15 1 0.168256 0.468460 0.419809 11.00000 0.02130 0.02456 =
0.02773 0.00137 0.00668 -0.00044
C56 1 1.031580 0.450754 0.900340 11.00000 0.03708 0.04103 =
0.03634 0.00829 0.01321 0.00468
AFIX 43
H56 2 0.998908 0.430854 0.944871 11.00000 -1.20000
AFIX 0
C37 1 0.410963 0.498343 0.116268 11.00000 0.02233 0.07319 =
0.03452 -0.00744 0.00828 0.00187
AFIX 43
H37 2 0.499747 0.503265 0.096088 11.00000 -1.20000
AFIX 0
C18 1 0.045640 0.499259 0.552558 11.00000 0.03004 0.05098 =
0.03228 -0.00870 0.01322 -0.00230
AFIX 43
H18 2 0.004057 0.509763 0.597801 11.00000 -1.20000
AFIX 0
C80 1 0.607849 0.668219 0.840492 11.00000 0.03146 0.03797 =
0.04683 0.01472 0.01008 0.00464
AFIX 43
H80 2 0.688384 0.681893 0.815536 11.00000 -1.20000
AFIX 0
C50 1 1.115952 0.718494 1.019327 11.00000 0.03426 0.03963 =
0.03981 -0.00759 0.01404 -0.01057
AFIX 43
H50 2 1.214923 0.724742 1.025205 11.00000 -1.20000
AFIX 0
C66 1 0.549744 0.347643 0.827114 11.00000 0.01728 0.03209 =
0.03057 -0.00257 0.00756 0.00036
C65 1 0.475047 0.307578 0.768736 11.00000 0.02161 0.04017 =
0.02975 -0.00550 0.00621 0.00005
AFIX 43
H65 2 0.465261 0.329003 0.720357 11.00000 -1.20000
AFIX 0
C49 1 1.057843 0.649511 1.034104 11.00000 0.02385 0.03483 =
0.03420 -0.00468 0.00522 -0.00116
AFIX 43
H49 2 1.116362 0.608789 1.049997 11.00000 -1.20000
AFIX 0
C16 1 0.246422 0.462847 0.487512 11.00000 0.02103 0.05129 =
0.03012 0.00430 0.00517 0.00733
AFIX 43
H16 2 0.342581 0.448950 0.488758 11.00000 -1.20000
AFIX 0
C27 1 0.355145 0.637349 0.353302 11.00000 0.02564 0.03098 =
0.02153 0.00058 0.00686 -0.00119
C79 1 0.507381 0.721926 0.852969 11.00000 0.04424 0.03588 =
0.04663 0.01184 0.00829 0.00901
AFIX 43
H79 2 0.520997 0.772144 0.837996 11.00000 -1.20000
AFIX 0
C20 1 0.029181 0.490910 0.419908 11.00000 0.02210 0.05309 =
0.02934 0.00323 0.00090 -0.00218
AFIX 43
H20 2 -0.024785 0.496229 0.373790 11.00000 -1.20000
AFIX 0
C17 1 0.184312 0.477545 0.553835 11.00000 0.03112 0.06829 =
0.02593 0.00084 0.00158 0.00480
AFIX 43
H17 2 0.237876 0.472560 0.600113 11.00000 -1.20000
AFIX 0
C70 1 0.528014 0.527407 0.631483 11.00000 0.03206 0.04437 =
0.03033 0.00284 -0.00358 0.00136
AFIX 43
H70 2 0.468396 0.566321 0.612105 11.00000 -1.20000
AFIX 0
C36 1 0.396715 0.518583 0.189960 11.00000 0.02173 0.05107 =
0.03073 -0.00083 0.00270 -0.00175
AFIX 43
H36 2 0.475133 0.537322 0.219705 11.00000 -1.20000
AFIX 0
C71 1 0.624936 0.495687 0.587067 11.00000 0.03956 0.04112 =
0.02421 -0.00077 0.00438 -0.01131
AFIX 43
H71 2 0.631979 0.512716 0.537486 11.00000 -1.20000
AFIX 0
C33 1 0.126558 0.701792 0.370520 11.00000 0.04155 0.04005 =
0.04552 0.00672 0.01889 0.00910
AFIX 43
H33 2 0.134528 0.687004 0.421334 11.00000 -1.20000
AFIX 0
C6 1 0.533918 0.319453 0.360668 11.00000 0.03035 0.03053 =
0.02930 0.00362 0.01059 0.00658
C8 1 0.278989 0.301037 0.312781 11.00000 0.03445 0.02822 =
0.03536 -0.00772 0.01153 0.00393
C38 1 0.298083 0.471169 0.071852 11.00000 0.03113 0.05214 =
0.02713 -0.00189 0.00572 0.00924
AFIX 43
H38 2 0.309431 0.456529 0.021909 11.00000 -1.20000
AFIX 0
C2 1 0.768175 0.324237 0.424009 11.00000 0.02686 0.04404 =
0.04298 0.00635 0.00891 0.00902
AFIX 43
H2 2 0.839901 0.351231 0.451724 11.00000 -1.20000
AFIX 0
C19 1 -0.032727 0.505705 0.485273 11.00000 0.02333 0.05451 =
0.03581 0.00164 0.00992 0.00605
AFIX 43
H19 2 -0.128561 0.520223 0.484044 11.00000 -1.20000
AFIX 0
C76 1 0.471848 0.575712 0.897214 11.00000 0.04133 0.03513 =
0.05048 0.00332 0.02497 0.00121
AFIX 43
H76 2 0.458972 0.525703 0.913038 11.00000 -1.20000
AFIX 0
C3 1 0.788877 0.250923 0.408739 11.00000 0.03169 0.04430 =
0.05819 0.00787 0.01356 0.01620
AFIX 43
H3 2 0.873844 0.227265 0.426483 11.00000 -1.20000
AFIX 0
C31 1 -0.000508 0.765214 0.269828 11.00000 0.02446 0.03772 =
0.06879 0.00457 -0.00132 0.00450
AFIX 43
H31 2 -0.079287 0.793920 0.251571 11.00000 -1.20000
AFIX 0
C5 1 0.560702 0.243336 0.343872 11.00000 0.03722 0.03315 =
0.05351 -0.00104 0.01233 0.00530
AFIX 43
H5 2 0.490525 0.215276 0.316146 11.00000 -1.20000
AFIX 0
C13 1 0.211788 0.314673 0.242586 11.00000 0.04076 0.03226 =
0.04359 -0.01270 -0.00009 0.00603
AFIX 43
H13 2 0.249212 0.351190 0.211223 11.00000 -1.20000
AFIX 0
C60 1 1.015242 0.537717 0.801287 11.00000 0.05164 0.05116 =
0.05768 0.02115 0.02700 0.01522
AFIX 43
H60 2 0.970105 0.578958 0.776480 11.00000 -1.20000
AFIX 0
C4 1 0.684975 0.209494 0.366633 11.00000 0.04059 0.02913 =
0.07289 0.00038 0.01288 0.01219
AFIX 43
H4 2 0.701263 0.158778 0.354298 11.00000 -1.20000
AFIX 0
C59 1 1.126083 0.503420 0.769890 11.00000 0.04666 0.06511 =
0.04930 0.01472 0.02211 0.01501
AFIX 43
H59 2 1.155975 0.520717 0.723702 11.00000 -1.20000
AFIX 0
C9 1 0.228924 0.243708 0.355605 11.00000 0.05323 0.03487 =
0.05050 -0.00665 0.02089 -0.00524
AFIX 43
H9 2 0.275373 0.231087 0.402356 11.00000 -1.20000
AFIX 0
C77 1 0.369198 0.628945 0.907787 11.00000 0.05035 0.05202 =
0.06821 -0.00102 0.03564 0.00512
AFIX 43
H77 2 0.285425 0.614622 0.929463 11.00000 -1.20000
AFIX 0
C11 1 0.038808 0.223064 0.261495 11.00000 0.04584 0.05597 =
0.08684 -0.02995 0.00401 -0.00376
AFIX 43
H11 2 -0.046526 0.198648 0.245715 11.00000 -1.20000
AFIX 0
C10 1 0.107146 0.204401 0.328172 11.00000 0.06025 0.03819 =
0.09899 -0.01236 0.04432 -0.01505
AFIX 43
H10 2 0.072592 0.164545 0.356533 11.00000 -1.20000
AFIX 0
C12 1 0.091608 0.276010 0.217753 11.00000 0.04925 0.05393 =
0.07055 -0.03313 -0.00861 0.00951
AFIX 43
H12 2 0.046507 0.286672 0.170176 11.00000 -1.20000
AFIX 0
C32 1 0.012787 0.743902 0.342972 11.00000 0.03402 0.04588 =
0.07087 0.00615 0.02324 0.01328
AFIX 43
H32 2 -0.056947 0.758179 0.375289 11.00000 -1.20000
AFIX 0
HKLF 4
REM exp_131_auto_a.res in P2(1)
REM wR2 = 0.0835, GooF = S = 1.062, Restrained GooF = 1.062 for all data
REM R1 = 0.0326 for 10665 Fo > 4sig(Fo) and 0.0353 for all 11251 data
REM 811 parameters refined using 1 restraints
END
WGHT 0.0521 0.5058
REM Highest difference peak 0.476, deepest hole -0.348, 1-sigma level 0.043
Q1 1 1.0697 0.5665 0.8476 11.00000 0.05 0.48
Q2 1 1.1917 0.5342 0.8163 11.00000 0.05 0.39
Q3 1 0.4298 0.6457 0.9432 11.00000 0.05 0.26
Q4 1 0.6897 0.4520 0.9106 11.00000 0.05 0.26
Q5 1 0.9808 0.4479 0.8614 11.00000 0.05 0.22
;
_shelx_res_checksum 83854
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.49842(4) 0.49807(2) 0.37750(2) 0.02359(11) Uani d 1 . .
Ni Ni2 0.70992(5) 0.43794(2) 0.96494(2) 0.02393(11) Uani d 1 . .
O O1 0.6338(3) 0.43286(15) 0.41469(13) 0.0290(5) Uani d 1 . .
O O3 0.7515(3) 0.41402(13) 1.06389(13) 0.0284(5) Uani d 1 . .
O O4 0.6209(3) 0.34771(15) 0.95874(14) 0.0325(6) Uani d 1 . .
N N1 0.3703(3) 0.42227(16) 0.35244(16) 0.0251(7) Uani d 1 . .
O O2 0.6272(3) 0.57118(14) 0.40411(14) 0.0294(6) Uani d 1 . .
N N4 0.6659(3) 0.46219(15) 0.86511(15) 0.0230(6) Uani d 1 . .
N N3 0.8105(3) 0.52698(16) 0.97331(16) 0.0241(6) Uani d 1 . .
N N2 0.3612(3) 0.56557(17) 0.34175(16) 0.0242(6) Uani d 1 . .
C C48 0.9121(4) 0.64063(19) 1.02533(18) 0.0241(7) Uani d 1 . .
C C21 0.6011(4) 0.6425(2) 0.4124(2) 0.0280(8) Uani d 1 . .
C C28 0.2295(4) 0.68120(19) 0.3231(2) 0.0259(8) Uani d 1 . .
C C67 0.6076(4) 0.42011(19) 0.81279(19) 0.0250(7) Uani d 1 . .
C C74 0.7081(4) 0.53926(19) 0.84882(19) 0.0245(7) Uani d 1 . .
H H74 0.729469 0.542734 0.795349 0.029 Uiso calc 1 . .
C C47 0.8456(3) 0.56564(19) 1.03267(18) 0.0229(7) Uani d 1 . .
C C43 0.7816(4) 0.4867(2) 1.25053(19) 0.0302(8) Uani d 1 . .
H H43 0.766789 0.469454 1.299272 0.036 Uiso calc 1 . .
C C14 0.2269(4) 0.45374(18) 0.34426(18) 0.0246(7) Uani d 1 . .
H H14 0.163361 0.418802 0.314485 0.030 Uiso calc 1 . .
C C7 0.3957(4) 0.3511(2) 0.3419(2) 0.0271(8) Uani d 1 . .
C C29 0.2159(4) 0.7029(2) 0.2492(2) 0.0300(8) Uani d 1 . .
H H29 0.285340 0.689186 0.216544 0.036 Uiso calc 1 . .
C C68 0.6060(4) 0.4465(2) 0.73284(18) 0.0256(7) Uani d 1 . .
C C46 0.8208(3) 0.53767(19) 1.10636(19) 0.0235(7) Uani d 1 . .
C C63 0.4332(4) 0.2070(2) 0.8513(2) 0.0367(9) Uani d 1 . .
H H63 0.396323 0.158603 0.859260 0.044 Uiso calc 1 . .
C C57 1.1432(5) 0.4161(2) 0.8683(2) 0.0392(9) Uani d 1 . .
H H57 1.184525 0.372500 0.890556 0.047 Uiso calc 1 . .
C C58 1.1931(4) 0.4442(3) 0.8055(2) 0.0408(9) Uani d 1 . .
H H58 1.274262 0.423094 0.786213 0.049 Uiso calc 1 . .
C C78 0.3875(5) 0.7025(3) 0.8871(3) 0.0457(11) Uani d 1 . .
H H78 0.318822 0.739063 0.896309 0.055 Uiso calc 1 . .
C C75 0.5930(4) 0.5952(2) 0.86369(19) 0.0268(7) Uani d 1 . .
C C54 0.8436(4) 0.55343(19) 0.89849(18) 0.0233(7) Uani d 1 . .
H H54 0.863197 0.608293 0.900571 0.028 Uiso calc 1 . .
C C41 0.7777(3) 0.46268(19) 1.11764(19) 0.0245(7) Uani d 1 . .
C C39 0.1681(4) 0.4656(2) 0.1013(2) 0.0308(8) Uani d 1 . .
H H39 0.089236 0.448033 0.071073 0.037 Uiso calc 1 . .
C C22 0.7125(4) 0.6881(2) 0.4423(2) 0.0353(9) Uani d 1 . .
H H22 0.801998 0.666249 0.454270 0.042 Uiso calc 1 . .
C C42 0.7620(4) 0.4387(2) 1.19146(18) 0.0291(7) Uani d 1 . .
H H42 0.737296 0.388169 1.200234 0.035 Uiso calc 1 . .
C C61 0.5601(4) 0.3158(2) 0.8999(2) 0.0285(8) Uani d 1 . .
C C69 0.5173(4) 0.5028(2) 0.70400(19) 0.0317(8) Uani d 1 . .
H H69 0.449771 0.524300 0.733838 0.038 Uiso calc 1 . .
C C24 0.5635(5) 0.7967(2) 0.4387(2) 0.0372(9) Uani d 1 . .
H H24 0.550658 0.848194 0.448786 0.045 Uiso calc 1 . .
C C35 0.2667(3) 0.51123(18) 0.21998(18) 0.0236(7) Uani d 1 . .
C C53 0.8279(4) 0.7015(2) 1.0041(2) 0.0305(8) Uani d 1 . .
H H53 0.728710 0.696194 0.999718 0.037 Uiso calc 1 . .
C C62 0.5015(4) 0.2442(2) 0.9094(2) 0.0350(9) Uani d 1 . .
H H62 0.509713 0.221457 0.957164 0.042 Uiso calc 1 . .
C C23 0.6942(4) 0.7628(2) 0.4544(2) 0.0393(9) Uani d 1 . .
H H23 0.771370 0.792081 0.473700 0.047 Uiso calc 1 . .
C C55 0.9678(4) 0.51311(19) 0.86888(19) 0.0264(8) Uani d 1 . .
C C25 0.4541(4) 0.7542(2) 0.4084(2) 0.0316(8) Uani d 1 . .
H H25 0.365185 0.777108 0.397660 0.038 Uiso calc 1 . .
C C40 0.1533(4) 0.4856(2) 0.1743(2) 0.0290(8) Uani d 1 . .
H H40 0.063786 0.481666 0.193838 0.035 Uiso calc 1 . .
C C1 0.6418(4) 0.3616(2) 0.3995(2) 0.0302(8) Uani d 1 . .
C C72 0.7107(4) 0.4394(2) 0.61553(19) 0.0342(8) Uani d 1 . .
H H72 0.776265 0.417089 0.584985 0.041 Uiso calc 1 . .
C C34 0.2420(4) 0.52701(19) 0.30101(19) 0.0242(7) Uani d 1 . .
H H34 0.154882 0.557587 0.303665 0.029 Uiso calc 1 . .
C C73 0.7031(4) 0.4146(2) 0.6877(2) 0.0294(8) Uani d 1 . .
H H73 0.763819 0.376018 0.706657 0.035 Uiso calc 1 . .
C C45 0.8448(4) 0.5850(2) 1.16922(19) 0.0263(7) Uani d 1 . .
H H45 0.876601 0.634614 1.162171 0.032 Uiso calc 1 . .
C C44 0.8233(4) 0.5609(2) 1.24019(19) 0.0299(8) Uani d 1 . .
H H44 0.836356 0.593981 1.281391 0.036 Uiso calc 1 . .
C C64 0.4167(4) 0.2389(2) 0.7802(2) 0.0344(9) Uani d 1 . .
H H64 0.365882 0.213393 0.740571 0.041 Uiso calc 1 . .
C C51 1.0327(5) 0.7779(2) 0.9963(2) 0.0383(10) Uani d 1 . .
H H51 1.074103 0.824520 0.985272 0.046 Uiso calc 1 . .
C C52 0.8878(5) 0.7695(2) 0.9893(2) 0.0379(9) Uani d 1 . .
H H52 0.829756 0.810759 0.974366 0.046 Uiso calc 1 . .
C C30 0.1001(5) 0.7451(2) 0.2228(2) 0.0383(9) Uani d 1 . .
H H30 0.090731 0.759946 0.172050 0.046 Uiso calc 1 . .
C C26 0.4698(4) 0.6771(2) 0.39265(19) 0.0271(7) Uani d 1 . .
C C15 0.1683(4) 0.46846(19) 0.41981(19) 0.0243(7) Uani d 1 . .
C C56 1.0316(4) 0.4508(2) 0.9003(2) 0.0376(9) Uani d 1 . .
H H56 0.998908 0.430854 0.944871 0.045 Uiso calc 1 . .
C C37 0.4110(4) 0.4983(3) 0.1163(2) 0.0430(10) Uani d 1 . .
H H37 0.499747 0.503265 0.096088 0.052 Uiso calc 1 . .
C C18 0.0456(4) 0.4993(3) 0.5526(2) 0.0372(9) Uani d 1 . .
H H18 0.004057 0.509763 0.597801 0.045 Uiso calc 1 . .
C C80 0.6078(4) 0.6682(2) 0.8405(2) 0.0384(9) Uani d 1 . .
H H80 0.688384 0.681893 0.815536 0.046 Uiso calc 1 . .
C C50 1.1160(5) 0.7185(2) 1.0193(2) 0.0374(9) Uani d 1 . .
H H50 1.214923 0.724742 1.025205 0.045 Uiso calc 1 . .
C C66 0.5497(4) 0.3476(2) 0.8271(2) 0.0264(7) Uani d 1 . .
C C65 0.4750(4) 0.3076(2) 0.7687(2) 0.0303(8) Uani d 1 . .
H H65 0.465261 0.329003 0.720357 0.036 Uiso calc 1 . .
C C49 1.0578(4) 0.6495(2) 1.0341(2) 0.0308(8) Uani d 1 . .
H H49 1.116362 0.608789 1.049997 0.037 Uiso calc 1 . .
C C16 0.2464(4) 0.4628(2) 0.4875(2) 0.0340(9) Uani d 1 . .
H H16 0.342581 0.448950 0.488758 0.041 Uiso calc 1 . .
C C27 0.3551(4) 0.6373(2) 0.35330(19) 0.0258(7) Uani d 1 . .
C C79 0.5074(5) 0.7219(2) 0.8530(3) 0.0420(10) Uani d 1 . .
H H79 0.520997 0.772144 0.837996 0.050 Uiso calc 1 . .
C C20 0.0292(4) 0.4909(2) 0.4199(2) 0.0349(8) Uani d 1 . .
H H20 -0.024785 0.496229 0.373790 0.042 Uiso calc 1 . .
C C17 0.1843(4) 0.4775(3) 0.5538(2) 0.0418(10) Uani d 1 . .
H H17 0.237876 0.472560 0.600113 0.050 Uiso calc 1 . .
C C70 0.5280(4) 0.5274(2) 0.6315(2) 0.0359(9) Uani d 1 . .
H H70 0.468396 0.566321 0.612105 0.043 Uiso calc 1 . .
C C36 0.3967(4) 0.5186(2) 0.1900(2) 0.0345(9) Uani d 1 . .
H H36 0.475133 0.537322 0.219705 0.041 Uiso calc 1 . .
C C71 0.6249(4) 0.4957(2) 0.5871(2) 0.0349(8) Uani d 1 . .
H H71 0.631979 0.512716 0.537486 0.042 Uiso calc 1 . .
C C33 0.1266(5) 0.7018(2) 0.3705(3) 0.0416(10) Uani d 1 . .
H H33 0.134528 0.687004 0.421334 0.050 Uiso calc 1 . .
C C6 0.5339(4) 0.3195(2) 0.3607(2) 0.0297(8) Uani d 1 . .
C C8 0.2790(4) 0.3010(2) 0.3128(2) 0.0322(9) Uani d 1 . .
C C38 0.2981(4) 0.4712(2) 0.0719(2) 0.0366(9) Uani d 1 . .
H H38 0.309431 0.456529 0.021909 0.044 Uiso calc 1 . .
C C2 0.7682(4) 0.3242(2) 0.4240(2) 0.0377(9) Uani d 1 . .
H H2 0.839901 0.351231 0.451724 0.045 Uiso calc 1 . .
C C19 -0.0327(4) 0.5057(3) 0.4853(2) 0.0375(9) Uani d 1 . .
H H19 -0.128561 0.520223 0.484044 0.045 Uiso calc 1 . .
C C76 0.4718(5) 0.5757(2) 0.8972(3) 0.0413(10) Uani d 1 . .
H H76 0.458972 0.525703 0.913038 0.050 Uiso calc 1 . .
C C3 0.7889(5) 0.2509(2) 0.4087(3) 0.0442(11) Uani d 1 . .
H H3 0.873844 0.227265 0.426483 0.053 Uiso calc 1 . .
C C31 -0.0005(4) 0.7652(2) 0.2698(3) 0.0439(10) Uani d 1 . .
H H31 -0.079287 0.793920 0.251571 0.053 Uiso calc 1 . .
C C5 0.5607(5) 0.2433(2) 0.3439(3) 0.0409(10) Uani d 1 . .
H H5 0.490525 0.215276 0.316146 0.049 Uiso calc 1 . .
C C13 0.2118(5) 0.3147(2) 0.2426(2) 0.0390(9) Uani d 1 . .
H H13 0.249212 0.351190 0.211223 0.047 Uiso calc 1 . .
C C60 1.0152(5) 0.5377(3) 0.8013(3) 0.0524(13) Uani d 1 . .
H H60 0.970105 0.578958 0.776480 0.063 Uiso calc 1 . .
C C4 0.6850(5) 0.2095(2) 0.3666(3) 0.0471(11) Uani d 1 . .
H H4 0.701263 0.158778 0.354298 0.057 Uiso calc 1 . .
C C59 1.1261(5) 0.5034(3) 0.7699(3) 0.0528(12) Uani d 1 . .
H H59 1.155975 0.520717 0.723702 0.063 Uiso calc 1 . .
C C9 0.2289(5) 0.2437(2) 0.3556(3) 0.0454(11) Uani d 1 . .
H H9 0.275373 0.231087 0.402356 0.054 Uiso calc 1 . .
C C77 0.3692(5) 0.6289(3) 0.9078(3) 0.0554(13) Uani d 1 . .
H H77 0.285425 0.614622 0.929463 0.066 Uiso calc 1 . .
C C11 0.0388(6) 0.2231(3) 0.2615(4) 0.0629(15) Uani d 1 . .
H H11 -0.046526 0.198648 0.245715 0.075 Uiso calc 1 . .
C C10 0.1071(6) 0.2044(3) 0.3282(4) 0.0640(17) Uani d 1 . .
H H10 0.072592 0.164545 0.356533 0.077 Uiso calc 1 . .
C C12 0.0916(6) 0.2760(3) 0.2178(3) 0.0585(14) Uani d 1 . .
H H12 0.046507 0.286672 0.170176 0.070 Uiso calc 1 . .
C C32 0.0128(5) 0.7439(3) 0.3430(3) 0.0493(12) Uani d 1 . .
H H32 -0.056947 0.758179 0.375289 0.059 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ni1 0.0205(2) 0.0260(2) 0.0244(2) 0.00201(18) 0.00211(16) 0.00040(17)
Ni2 0.0223(2) 0.0277(2) 0.0219(2) -0.00443(18) 0.00268(16) 0.00311(18)
O1 0.0281(13) 0.0297(12) 0.0289(12) 0.0047(11) 0.0011(10) -0.0016(11)
O3 0.0303(14) 0.0291(12) 0.0260(12) -0.0032(10) 0.0022(10) 0.0051(10)
O4 0.0340(15) 0.0353(14) 0.0281(13) -0.0107(11) 0.0017(11) 0.0050(11)
N1 0.0254(16) 0.0266(17) 0.0240(14) 0.0034(12) 0.0063(12) 0.0000(11)
O2 0.0242(14) 0.0315(14) 0.0325(14) 0.0012(10) 0.0012(11) -0.0008(11)
N4 0.0209(15) 0.0268(14) 0.0216(14) -0.0008(11) 0.0031(11) 0.0016(11)
N3 0.0212(15) 0.0285(14) 0.0231(15) 0.0005(12) 0.0062(12) 0.0031(12)
N2 0.0209(15) 0.0297(16) 0.0223(14) -0.0008(12) 0.0034(12) 0.0001(12)
C48 0.0242(19) 0.0296(18) 0.0191(16) -0.0012(14) 0.0047(13) -0.0006(13)
C21 0.030(2) 0.0315(19) 0.0227(17) -0.0023(15) 0.0041(15) -0.0012(14)
C28 0.024(2) 0.0227(17) 0.0310(19) -0.0012(14) 0.0043(15) -0.0003(14)
C67 0.0164(16) 0.0337(19) 0.0253(17) 0.0022(13) 0.0042(13) 0.0004(13)
C74 0.0222(18) 0.0299(18) 0.0217(16) -0.0031(14) 0.0039(13) 0.0018(13)
C47 0.0146(16) 0.0312(17) 0.0232(17) 0.0025(13) 0.0025(13) 0.0017(14)
C43 0.0184(17) 0.049(2) 0.0237(17) 0.0017(16) 0.0031(13) 0.0044(16)
C14 0.0219(18) 0.0269(19) 0.0250(16) 0.0008(13) 0.0022(13) -0.0006(13)
C7 0.029(2) 0.0295(18) 0.0238(17) 0.0022(15) 0.0106(15) 0.0024(14)
C29 0.027(2) 0.0273(18) 0.036(2) 0.0008(15) 0.0026(16) -0.0021(15)
C68 0.0219(17) 0.0310(18) 0.0241(16) -0.0046(14) 0.0020(13) -0.0034(14)
C46 0.0132(16) 0.0340(18) 0.0240(17) 0.0025(13) 0.0053(13) 0.0029(14)
C63 0.025(2) 0.039(2) 0.047(2) -0.0084(17) 0.0072(18) -0.0008(17)
C57 0.038(2) 0.038(2) 0.043(2) 0.0076(17) 0.0055(18) 0.0022(17)
C58 0.027(2) 0.052(2) 0.045(2) 0.0071(19) 0.0119(17) 0.007(2)
C78 0.048(3) 0.047(2) 0.043(2) 0.015(2) 0.014(2) 0.0007(19)
C75 0.0258(19) 0.0325(18) 0.0223(17) 0.0002(14) 0.0028(14) 0.0001(14)
C54 0.0227(18) 0.0270(16) 0.0206(16) -0.0035(13) 0.0049(13) 0.0035(13)
C41 0.0148(16) 0.0360(18) 0.0230(17) 0.0022(14) 0.0034(13) 0.0025(14)
C39 0.0261(19) 0.0376(18) 0.0281(18) 0.0004(15) -0.0023(15) -0.0023(15)
C22 0.027(2) 0.039(2) 0.039(2) -0.0051(17) -0.0009(17) -0.0011(18)
C42 0.0221(17) 0.0370(18) 0.0284(17) -0.0015(17) 0.0020(14) 0.0050(17)
C61 0.0169(18) 0.0359(19) 0.0330(19) -0.0034(15) 0.0044(15) -0.0016(15)
C69 0.0247(18) 0.043(2) 0.0277(17) 0.0032(17) 0.0018(14) -0.0036(17)
C24 0.045(3) 0.0311(19) 0.035(2) -0.0026(17) 0.0019(18) -0.0043(16)
C35 0.0187(17) 0.0260(18) 0.0261(16) 0.0036(12) 0.0021(13) 0.0029(13)
C53 0.029(2) 0.0310(19) 0.0324(19) 0.0024(15) 0.0068(16) -0.0010(15)
C62 0.027(2) 0.039(2) 0.040(2) -0.0097(16) 0.0058(17) 0.0043(17)
C23 0.039(2) 0.039(2) 0.040(2) -0.0095(18) 0.0013(18) -0.0057(18)
C55 0.0206(18) 0.033(2) 0.0264(17) -0.0024(14) 0.0050(14) 0.0026(14)
C25 0.034(2) 0.0296(18) 0.0309(19) 0.0009(16) 0.0017(16) -0.0004(15)
C40 0.0219(18) 0.034(2) 0.0313(18) 0.0025(14) 0.0048(14) 0.0017(14)
C1 0.030(2) 0.036(2) 0.0260(18) 0.0066(16) 0.0104(15) 0.0054(15)
C72 0.036(2) 0.0374(18) 0.0303(18) -0.0074(18) 0.0132(15) -0.0078(17)
C34 0.0192(17) 0.0276(16) 0.0260(17) 0.0012(13) 0.0025(13) -0.0005(13)
C73 0.0246(19) 0.0304(18) 0.0343(19) -0.0005(14) 0.0091(15) -0.0030(14)
C45 0.0193(18) 0.0334(18) 0.0263(17) 0.0034(14) 0.0014(14) 0.0003(14)
C44 0.0214(18) 0.044(2) 0.0244(17) 0.0060(15) 0.0023(14) -0.0008(15)
C64 0.022(2) 0.042(2) 0.040(2) -0.0072(16) 0.0091(17) -0.0098(17)
C51 0.050(3) 0.030(2) 0.036(2) -0.0114(18) 0.0140(19) -0.0041(16)
C52 0.052(3) 0.0266(19) 0.036(2) 0.0052(18) 0.0055(19) -0.0023(16)
C30 0.035(2) 0.036(2) 0.042(2) 0.0030(17) -0.0075(18) 0.0046(17)
C26 0.030(2) 0.0296(18) 0.0220(16) -0.0015(14) 0.0049(14) 0.0023(14)
C15 0.0213(18) 0.0246(15) 0.0277(18) -0.0004(13) 0.0067(14) 0.0014(13)
C56 0.037(2) 0.041(2) 0.036(2) 0.0047(18) 0.0132(17) 0.0083(17)
C37 0.0223(19) 0.073(3) 0.035(2) 0.002(2) 0.0083(16) -0.007(2)
C18 0.030(2) 0.051(2) 0.0323(19) -0.002(2) 0.0132(16) -0.0087(19)
C80 0.031(2) 0.038(2) 0.047(2) 0.0046(17) 0.0101(18) 0.0147(18)
C50 0.034(2) 0.040(2) 0.040(2) -0.0106(18) 0.0140(18) -0.0076(17)
C66 0.0173(17) 0.0321(18) 0.0306(18) 0.0004(14) 0.0076(14) -0.0026(14)
C65 0.0216(19) 0.040(2) 0.0297(18) 0.0000(15) 0.0062(15) -0.0055(15)
C49 0.0238(19) 0.0348(19) 0.0342(19) -0.0012(15) 0.0052(15) -0.0047(15)
C16 0.0210(19) 0.051(2) 0.0301(19) 0.0073(16) 0.0052(15) 0.0043(16)
C27 0.0256(19) 0.0310(19) 0.0215(17) -0.0012(14) 0.0069(14) 0.0006(14)
C79 0.044(3) 0.036(2) 0.047(2) 0.0090(18) 0.008(2) 0.0118(18)
C20 0.0221(19) 0.053(2) 0.0293(18) -0.0022(18) 0.0009(14) 0.0032(18)
C17 0.031(2) 0.068(3) 0.0259(19) 0.0048(19) 0.0016(16) 0.0008(18)
C70 0.032(2) 0.044(2) 0.030(2) 0.0014(17) -0.0036(16) 0.0028(16)
C36 0.0217(19) 0.051(2) 0.0307(19) -0.0018(15) 0.0027(15) -0.0008(16)
C71 0.040(2) 0.0411(19) 0.0242(17) -0.0113(19) 0.0044(15) -0.0008(17)
C33 0.042(3) 0.040(2) 0.046(2) 0.0091(18) 0.019(2) 0.0067(18)
C6 0.030(2) 0.0305(18) 0.0293(18) 0.0066(15) 0.0106(16) 0.0036(14)
C8 0.034(2) 0.0282(19) 0.035(2) 0.0039(16) 0.0115(17) -0.0077(16)
C38 0.031(2) 0.052(2) 0.0271(19) 0.0092(17) 0.0057(16) -0.0019(16)
C2 0.027(2) 0.044(2) 0.043(2) 0.0090(17) 0.0089(17) 0.0063(18)
C19 0.0233(19) 0.055(2) 0.036(2) 0.0060(19) 0.0099(15) 0.0016(19)
C76 0.041(2) 0.035(2) 0.050(2) 0.0012(18) 0.025(2) 0.0033(18)
C3 0.032(2) 0.044(2) 0.058(3) 0.0162(19) 0.014(2) 0.008(2)
C31 0.024(2) 0.038(2) 0.069(3) 0.0045(17) -0.001(2) 0.005(2)
C5 0.037(2) 0.033(2) 0.054(3) 0.0053(17) 0.012(2) -0.0010(18)
C13 0.041(2) 0.032(2) 0.044(2) 0.0060(17) -0.0001(19) -0.0127(17)
C60 0.052(3) 0.051(3) 0.058(3) 0.015(2) 0.027(2) 0.021(2)
C4 0.041(3) 0.029(2) 0.073(3) 0.0122(18) 0.013(2) 0.000(2)
C59 0.047(3) 0.065(3) 0.049(3) 0.015(3) 0.022(2) 0.015(2)
C9 0.053(3) 0.035(2) 0.051(2) -0.0052(19) 0.021(2) -0.0066(18)
C77 0.050(3) 0.052(3) 0.068(3) 0.005(2) 0.036(3) -0.001(2)
C11 0.046(3) 0.056(3) 0.087(4) -0.004(2) 0.004(3) -0.030(3)
C10 0.060(4) 0.038(3) 0.099(5) -0.015(2) 0.044(4) -0.012(3)
C12 0.049(3) 0.054(3) 0.071(3) 0.010(2) -0.009(3) -0.033(3)
C32 0.034(3) 0.046(2) 0.071(3) 0.0133(19) 0.023(2) 0.006(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ni1 N1 . . 93.37(13) yes
O1 Ni1 O2 . . 85.23(11) ?
O1 Ni1 N2 . . 178.67(12) ?
O2 Ni1 N1 . . 178.46(13) ?
O2 Ni1 N2 . . 93.97(12) yes
N1 Ni1 N2 . . 87.42(12) yes
O3 Ni2 N4 . . 179.41(13) ?
O3 Ni2 N3 . . 92.66(12) yes
O4 Ni2 O3 . . 85.46(11) ?
O4 Ni2 N4 . . 94.30(12) yes
O4 Ni2 N3 . . 176.57(13) ?
N3 Ni2 N4 . . 87.60(13) yes
C1 O1 Ni1 . . 126.5(2) ?
C41 O3 Ni2 . . 125.0(2) ?
C61 O4 Ni2 . . 128.1(2) ?
C14 N1 Ni1 . . 109.6(2) ?
C7 N1 Ni1 . . 128.1(3) ?
C7 N1 C14 . . 122.3(3) ?
C21 O2 Ni1 . . 126.5(2) ?
C67 N4 Ni2 . . 128.2(2) ?
C67 N4 C74 . . 120.5(3) ?
C74 N4 Ni2 . . 111.3(2) ?
C47 N3 Ni2 . . 128.7(2) ?
C47 N3 C54 . . 121.2(3) ?
C54 N3 Ni2 . . 110.0(2) ?
C34 N2 Ni1 . . 111.4(2) ?
C27 N2 Ni1 . . 128.5(3) ?
C27 N2 C34 . . 119.9(3) ?
C53 C48 C47 . . 119.1(3) ?
C53 C48 C49 . . 119.5(3) ?
C49 C48 C47 . . 121.2(3) ?
O2 C21 C22 . . 117.4(4) ?
O2 C21 C26 . . 124.6(3) ?
C22 C21 C26 . . 118.0(3) ?
C29 C28 C27 . . 120.8(3) ?
C29 C28 C33 . . 119.4(4) ?
C33 C28 C27 . . 119.7(3) ?
N4 C67 C68 . . 118.8(3) ?
N4 C67 C66 . . 122.8(3) ?
C66 C67 C68 . . 118.3(3) ?
N4 C74 H74 . . 109.1 ?
N4 C74 C75 . . 111.7(3) ?
N4 C74 C54 . . 105.6(3) ?
C75 C74 H74 . . 109.1 ?
C75 C74 C54 . . 112.1(3) ?
C54 C74 H74 . . 109.1 ?
N3 C47 C48 . . 119.5(3) ?
N3 C47 C46 . . 121.2(3) ?
C46 C47 C48 . . 119.2(3) ?
C42 C43 H43 . . 119.5 ?
C42 C43 C44 . . 121.0(3) ?
C44 C43 H43 . . 119.5 ?
N1 C14 H14 . . 109.7 ?
N1 C14 C34 . . 104.8(3) ?
N1 C14 C15 . . 111.9(3) ?
C34 C14 H14 . . 109.7 ?
C15 C14 H14 . . 109.7 ?
C15 C14 C34 . . 110.9(3) ?
N1 C7 C6 . . 121.2(3) ?
N1 C7 C8 . . 119.4(3) ?
C6 C7 C8 . . 119.3(3) ?
C28 C29 H29 . . 120.1 ?
C28 C29 C30 . . 119.9(4) ?
C30 C29 H29 . . 120.1 ?
C69 C68 C67 . . 123.0(3) ?
C69 C68 C73 . . 119.3(3) ?
C73 C68 C67 . . 117.6(3) ?
C41 C46 C47 . . 121.5(3) ?
C45 C46 C47 . . 119.7(3) ?
C45 C46 C41 . . 118.8(3) ?
C62 C63 H63 . . 119.4 ?
C62 C63 C64 . . 121.2(4) ?
C64 C63 H63 . . 119.4 ?
C58 C57 H57 . . 119.8 ?
C58 C57 C56 . . 120.3(4) ?
C56 C57 H57 . . 119.8 ?
C57 C58 H58 . . 120.1 ?
C57 C58 C59 . . 119.8(4) ?
C59 C58 H58 . . 120.1 ?
C79 C78 H78 . . 120.5 ?
C77 C78 H78 . . 120.5 ?
C77 C78 C79 . . 119.0(4) ?
C80 C75 C74 . . 118.5(3) ?
C80 C75 C76 . . 118.4(4) ?
C76 C75 C74 . . 123.1(3) ?
N3 C54 C74 . . 104.5(3) ?
N3 C54 H54 . . 109.3 ?
N3 C54 C55 . . 113.0(3) ?
C74 C54 H54 . . 109.3 ?
C55 C54 C74 . . 111.3(3) ?
C55 C54 H54 . . 109.3 ?
O3 C41 C46 . . 124.3(3) ?
O3 C41 C42 . . 117.6(3) ?
C42 C41 C46 . . 118.2(3) ?
C40 C39 H39 . . 120.0 ?
C40 C39 C38 . . 120.0(4) ?
C38 C39 H39 . . 120.0 ?
C21 C22 H22 . . 119.3 ?
C23 C22 C21 . . 121.5(4) ?
C23 C22 H22 . . 119.3 ?
C43 C42 C41 . . 121.4(4) ?
C43 C42 H42 . . 119.3 ?
C41 C42 H42 . . 119.3 ?
O4 C61 C62 . . 117.2(3) ?
O4 C61 C66 . . 124.7(3) ?
C62 C61 C66 . . 118.1(3) ?
C68 C69 H69 . . 120.1 ?
C70 C69 C68 . . 119.8(3) ?
C70 C69 H69 . . 120.1 ?
C23 C24 H24 . . 120.5 ?
C25 C24 H24 . . 120.5 ?
C25 C24 C23 . . 118.9(4) ?
C40 C35 C34 . . 117.5(3) ?
C40 C35 C36 . . 118.6(3) ?
C36 C35 C34 . . 123.8(3) ?
C48 C53 H53 . . 119.8 ?
C52 C53 C48 . . 120.3(4) ?
C52 C53 H53 . . 119.8 ?
C63 C62 C61 . . 121.4(4) ?
C63 C62 H62 . . 119.3 ?
C61 C62 H62 . . 119.3 ?
C22 C23 C24 . . 121.0(4) ?
C22 C23 H23 . . 119.5 ?
C24 C23 H23 . . 119.5 ?
C56 C55 C54 . . 125.2(3) ?
C56 C55 C60 . . 116.9(3) ?
C60 C55 C54 . . 117.7(3) ?
C24 C25 H25 . . 119.0 ?
C24 C25 C26 . . 121.9(4) ?
C26 C25 H25 . . 119.0 ?
C39 C40 C35 . . 121.4(3) ?
C39 C40 H40 . . 119.3 ?
C35 C40 H40 . . 119.3 ?
O1 C1 C6 . . 124.7(3) ?
O1 C1 C2 . . 117.0(4) ?
C6 C1 C2 . . 118.2(3) ?
C73 C72 H72 . . 119.5 ?
C71 C72 H72 . . 119.5 ?
C71 C72 C73 . . 121.1(3) ?
N2 C34 C14 . . 104.1(3) ?
N2 C34 C35 . . 113.3(3) ?
N2 C34 H34 . . 109.5 ?
C14 C34 H34 . . 109.5 ?
C35 C34 C14 . . 110.7(3) ?
C35 C34 H34 . . 109.5 ?
C68 C73 H73 . . 120.1 ?
C72 C73 C68 . . 119.9(4) ?
C72 C73 H73 . . 120.1 ?
C46 C45 H45 . . 119.1 ?
C44 C45 C46 . . 121.8(3) ?
C44 C45 H45 . . 119.1 ?
C43 C44 H44 . . 120.6 ?
C45 C44 C43 . . 118.8(3) ?
C45 C44 H44 . . 120.6 ?
C63 C64 H64 . . 120.6 ?
C65 C64 C63 . . 118.8(4) ?
C65 C64 H64 . . 120.6 ?
C52 C51 H51 . . 120.2 ?
C50 C51 H51 . . 120.2 ?
C50 C51 C52 . . 119.7(4) ?
C53 C52 C51 . . 120.1(4) ?
C53 C52 H52 . . 119.9 ?
C51 C52 H52 . . 119.9 ?
C29 C30 H30 . . 119.8 ?
C31 C30 C29 . . 120.3(4) ?
C31 C30 H30 . . 119.8 ?
C21 C26 C27 . . 122.1(3) ?
C25 C26 C21 . . 118.6(3) ?
C25 C26 C27 . . 119.2(3) ?
C16 C15 C14 . . 124.1(3) ?
C16 C15 C20 . . 118.4(3) ?
C20 C15 C14 . . 117.5(3) ?
C57 C56 H56 . . 119.3 ?
C55 C56 C57 . . 121.4(4) ?
C55 C56 H56 . . 119.3 ?
C36 C37 H37 . . 119.4 ?
C38 C37 H37 . . 119.4 ?
C38 C37 C36 . . 121.1(3) ?
C17 C18 H18 . . 120.1 ?
C17 C18 C19 . . 119.8(3) ?
C19 C18 H18 . . 120.1 ?
C75 C80 H80 . . 119.4 ?
C75 C80 C79 . . 121.3(4) ?
C79 C80 H80 . . 119.4 ?
C51 C50 H50 . . 119.5 ?
C51 C50 C49 . . 121.1(4) ?
C49 C50 H50 . . 119.5 ?
C61 C66 C67 . . 121.5(3) ?
C65 C66 C67 . . 120.0(3) ?
C65 C66 C61 . . 118.4(3) ?
C64 C65 C66 . . 121.9(4) ?
C64 C65 H65 . . 119.0 ?
C66 C65 H65 . . 119.0 ?
C48 C49 H49 . . 120.4 ?
C50 C49 C48 . . 119.2(4) ?
C50 C49 H49 . . 120.4 ?
C15 C16 H16 . . 119.9 ?
C15 C16 C17 . . 120.2(4) ?
C17 C16 H16 . . 119.9 ?
N2 C27 C28 . . 120.0(3) ?
N2 C27 C26 . . 121.5(3) ?
C26 C27 C28 . . 118.5(3) ?
C78 C79 C80 . . 120.1(4) ?
C78 C79 H79 . . 120.0 ?
C80 C79 H79 . . 120.0 ?
C15 C20 H20 . . 119.2 ?
C19 C20 C15 . . 121.7(4) ?
C19 C20 H20 . . 119.2 ?
C18 C17 C16 . . 120.4(4) ?
C18 C17 H17 . . 119.8 ?
C16 C17 H17 . . 119.8 ?
C69 C70 H70 . . 119.7 ?
C71 C70 C69 . . 120.6(4) ?
C71 C70 H70 . . 119.7 ?
C35 C36 H36 . . 120.2 ?
C37 C36 C35 . . 119.7(4) ?
C37 C36 H36 . . 120.2 ?
C72 C71 C70 . . 119.3(3) ?
C72 C71 H71 . . 120.3 ?
C70 C71 H71 . . 120.3 ?
C28 C33 H33 . . 120.2 ?
C32 C33 C28 . . 119.6(4) ?
C32 C33 H33 . . 120.2 ?
C1 C6 C7 . . 121.5(3) ?
C1 C6 C5 . . 118.6(4) ?
C5 C6 C7 . . 119.8(4) ?
C13 C8 C7 . . 119.7(3) ?
C9 C8 C7 . . 121.7(4) ?
C9 C8 C13 . . 118.5(4) ?
C39 C38 H38 . . 120.5 ?
C37 C38 C39 . . 119.1(3) ?
C37 C38 H38 . . 120.5 ?
C1 C2 H2 . . 119.2 ?
C3 C2 C1 . . 121.6(4) ?
C3 C2 H2 . . 119.2 ?
C18 C19 H19 . . 120.2 ?
C20 C19 C18 . . 119.5(4) ?
C20 C19 H19 . . 120.2 ?
C75 C76 H76 . . 119.8 ?
C75 C76 C77 . . 120.4(4) ?
C77 C76 H76 . . 119.8 ?
C2 C3 H3 . . 119.7 ?
C2 C3 C4 . . 120.6(4) ?
C4 C3 H3 . . 119.7 ?
C30 C31 H31 . . 120.0 ?
C32 C31 C30 . . 119.9(4) ?
C32 C31 H31 . . 120.0 ?
C6 C5 H5 . . 119.2 ?
C4 C5 C6 . . 121.7(4) ?
C4 C5 H5 . . 119.2 ?
C8 C13 H13 . . 119.3 ?
C12 C13 C8 . . 121.4(5) ?
C12 C13 H13 . . 119.3 ?
C55 C60 H60 . . 119.3 ?
C59 C60 C55 . . 121.5(4) ?
C59 C60 H60 . . 119.3 ?
C3 C4 H4 . . 120.4 ?
C5 C4 C3 . . 119.2(4) ?
C5 C4 H4 . . 120.4 ?
C58 C59 C60 . . 119.9(4) ?
C58 C59 H59 . . 120.1 ?
C60 C59 H59 . . 120.1 ?
C8 C9 H9 . . 120.7 ?
C8 C9 C10 . . 118.7(5) ?
C10 C9 H9 . . 120.7 ?
C78 C77 C76 . . 120.8(4) ?
C78 C77 H77 . . 119.6 ?
C76 C77 H77 . . 119.6 ?
C10 C11 H11 . . 119.7 ?
C12 C11 H11 . . 119.7 ?
C12 C11 C10 . . 120.6(5) ?
C9 C10 H10 . . 119.6 ?
C11 C10 C9 . . 120.9(5) ?
C11 C10 H10 . . 119.6 ?
C13 C12 H12 . . 120.1 ?
C11 C12 C13 . . 119.8(5) ?
C11 C12 H12 . . 120.1 ?
C33 C32 H32 . . 119.6 ?
C31 C32 C33 . . 120.9(4) ?
C31 C32 H32 . . 119.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O1 . 1.833(2) yes
Ni1 O2 . 1.836(3) yes
Ni1 N1 . 1.861(3) yes
Ni1 N2 . 1.863(3) yes
Ni2 O3 . 1.847(2) yes
Ni2 O4 . 1.825(3) yes
Ni2 N4 . 1.867(3) yes
Ni2 N3 . 1.861(3) yes
O1 C1 . 1.308(5) ?
O3 C41 . 1.312(4) ?
O4 C61 . 1.303(5) ?
N1 C14 . 1.478(4) ?
N1 C7 . 1.314(5) ?
O2 C21 . 1.311(5) ?
N4 C67 . 1.300(5) ?
N4 C74 . 1.472(4) ?
N3 C47 . 1.297(5) ?
N3 C54 . 1.483(4) ?
N2 C34 . 1.479(5) ?
N2 C27 . 1.303(5) ?
C48 C47 . 1.495(5) ?
C48 C53 . 1.392(5) ?
C48 C49 . 1.398(5) ?
C21 C22 . 1.416(6) ?
C21 C26 . 1.420(5) ?
C28 C29 . 1.383(5) ?
C28 C27 . 1.502(5) ?
C28 C33 . 1.397(5) ?
C67 C68 . 1.514(5) ?
C67 C66 . 1.440(5) ?
C74 H74 . 1.0000 ?
C74 C75 . 1.524(5) ?
C74 C54 . 1.540(5) ?
C47 C46 . 1.453(5) ?
C43 H43 . 0.9500 ?
C43 C42 . 1.370(5) ?
C43 C44 . 1.403(6) ?
C14 H14 . 1.0000 ?
C14 C34 . 1.537(5) ?
C14 C15 . 1.530(4) ?
C7 C6 . 1.453(5) ?
C7 C8 . 1.495(5) ?
C29 H29 . 0.9500 ?
C29 C30 . 1.394(6) ?
C68 C69 . 1.392(5) ?
C68 C73 . 1.399(5) ?
C46 C41 . 1.423(5) ?
C46 C45 . 1.419(5) ?
C63 H63 . 0.9500 ?
C63 C62 . 1.365(6) ?
C63 C64 . 1.400(6) ?
C57 H57 . 0.9500 ?
C57 C58 . 1.354(6) ?
C57 C56 . 1.394(6) ?
C58 H58 . 0.9500 ?
C58 C59 . 1.373(7) ?
C78 H78 . 0.9500 ?
C78 C79 . 1.382(6) ?
C78 C77 . 1.382(7) ?
C75 C80 . 1.382(5) ?
C75 C76 . 1.387(5) ?
C54 H54 . 1.0000 ?
C54 C55 . 1.517(5) ?
C41 C42 . 1.415(5) ?
C39 H39 . 0.9500 ?
C39 C40 . 1.380(5) ?
C39 C38 . 1.387(5) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.369(6) ?
C42 H42 . 0.9500 ?
C61 C62 . 1.414(5) ?
C61 C66 . 1.426(5) ?
C69 H69 . 0.9500 ?
C69 C70 . 1.388(5) ?
C24 H24 . 0.9500 ?
C24 C23 . 1.397(6) ?
C24 C25 . 1.373(6) ?
C35 C40 . 1.389(5) ?
C35 C34 . 1.520(5) ?
C35 C36 . 1.396(5) ?
C53 H53 . 0.9500 ?
C53 C52 . 1.379(6) ?
C62 H62 . 0.9500 ?
C23 H23 . 0.9500 ?
C55 C56 . 1.374(5) ?
C55 C60 . 1.399(5) ?
C25 H25 . 0.9500 ?
C25 C26 . 1.419(5) ?
C40 H40 . 0.9500 ?
C1 C6 . 1.420(6) ?
C1 C2 . 1.422(6) ?
C72 H72 . 0.9500 ?
C72 C73 . 1.378(5) ?
C72 C71 . 1.375(6) ?
C34 H34 . 1.0000 ?
C73 H73 . 0.9500 ?
C45 H45 . 0.9500 ?
C45 C44 . 1.378(5) ?
C44 H44 . 0.9500 ?
C64 H64 . 0.9500 ?
C64 C65 . 1.372(5) ?
C51 H51 . 0.9500 ?
C51 C52 . 1.389(6) ?
C51 C50 . 1.374(6) ?
C52 H52 . 0.9500 ?
C30 H30 . 0.9500 ?
C30 C31 . 1.373(6) ?
C26 C27 . 1.448(5) ?
C15 C16 . 1.386(5) ?
C15 C20 . 1.388(5) ?
C56 H56 . 0.9500 ?
C37 H37 . 0.9500 ?
C37 C36 . 1.391(5) ?
C37 C38 . 1.384(6) ?
C18 H18 . 0.9500 ?
C18 C17 . 1.379(6) ?
C18 C19 . 1.382(6) ?
C80 H80 . 0.9500 ?
C80 C79 . 1.388(6) ?
C50 H50 . 0.9500 ?
C50 C49 . 1.387(6) ?
C66 C65 . 1.421(5) ?
C65 H65 . 0.9500 ?
C49 H49 . 0.9500 ?
C16 H16 . 0.9500 ?
C16 C17 . 1.396(5) ?
C79 H79 . 0.9500 ?
C20 H20 . 0.9500 ?
C20 C19 . 1.380(5) ?
C17 H17 . 0.9500 ?
C70 H70 . 0.9500 ?
C70 C71 . 1.387(6) ?
C36 H36 . 0.9500 ?
C71 H71 . 0.9500 ?
C33 H33 . 0.9500 ?
C33 C32 . 1.385(6) ?
C6 C5 . 1.423(5) ?
C8 C13 . 1.397(6) ?
C8 C9 . 1.389(6) ?
C38 H38 . 0.9500 ?
C2 H2 . 0.9500 ?
C2 C3 . 1.358(6) ?
C19 H19 . 0.9500 ?
C76 H76 . 0.9500 ?
C76 C77 . 1.390(6) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.415(7) ?
C31 H31 . 0.9500 ?
C31 C32 . 1.368(7) ?
C5 H5 . 0.9500 ?
C5 C4 . 1.369(6) ?
C13 H13 . 0.9500 ?
C13 C12 . 1.386(7) ?
C60 H60 . 0.9500 ?
C60 C59 . 1.379(6) ?
C4 H4 . 0.9500 ?
C59 H59 . 0.9500 ?
C9 H9 . 0.9500 ?
C9 C10 . 1.417(8) ?
C77 H77 . 0.9500 ?
C11 H11 . 0.9500 ?
C11 C10 . 1.366(9) ?
C11 C12 . 1.352(9) ?
C10 H10 . 0.9500 ?
C12 H12 . 0.9500 ?
C32 H32 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C43 H43 O1 1_556 0.95 2.595 3.500(4) 159 yes
C51 H51 O3 2_757 0.95 2.517 3.417(5) 158 yes
C71 H71 O1 . 0.95 2.633 3.308(4) 128 yes
C71 H71 O2 . 0.95 2.616 3.562(4) 173 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ni1 O1 C1 C6 . . . . -10.8(5) ?
Ni1 O1 C1 C2 . . . . 169.2(2) ?
Ni1 N1 C14 C34 . . . . 42.8(3) ?
Ni1 N1 C14 C15 . . . . -77.5(3) ?
Ni1 N1 C7 C6 . . . . 9.8(5) ?
Ni1 N1 C7 C8 . . . . -172.4(2) ?
Ni1 O2 C21 C22 . . . . 172.2(3) ?
Ni1 O2 C21 C26 . . . . -8.7(5) ?
Ni1 N2 C34 C14 . . . . 36.2(3) ?
Ni1 N2 C34 C35 . . . . -84.1(3) ?
Ni1 N2 C27 C28 . . . . -176.0(2) ?
Ni1 N2 C27 C26 . . . . 6.3(5) ?
Ni2 O3 C41 C46 . . . . -20.5(5) ?
Ni2 O3 C41 C42 . . . . 159.6(2) ?
Ni2 O4 C61 C62 . . . . 178.3(3) ?
Ni2 O4 C61 C66 . . . . -1.3(5) ?
Ni2 N4 C67 C68 . . . . -168.9(2) ?
Ni2 N4 C67 C66 . . . . 8.2(5) ?
Ni2 N4 C74 C75 . . . . -87.7(3) ?
Ni2 N4 C74 C54 . . . . 34.4(3) ?
Ni2 N3 C47 C48 . . . . -172.7(2) ?
Ni2 N3 C47 C46 . . . . 6.9(5) ?
Ni2 N3 C54 C74 . . . . 41.6(3) ?
Ni2 N3 C54 C55 . . . . -79.5(3) ?
O1 Ni1 N1 C14 . . . . 160.0(2) ?
O1 Ni1 N1 C7 . . . . -20.8(3) ?
O1 Ni1 O2 C21 . . . . -162.1(3) ?
O1 C1 C6 C7 . . . . -7.7(5) ?
O1 C1 C6 C5 . . . . 176.0(3) ?
O1 C1 C2 C3 . . . . -177.6(4) ?
O3 Ni2 O4 C61 . . . . -176.6(3) ?
O3 Ni2 N3 C47 . . . . -21.6(3) ?
O3 Ni2 N3 C54 . . . . 161.2(2) ?
O3 C41 C42 C43 . . . . -177.3(3) ?
O4 Ni2 O3 C41 . . . . -155.2(3) ?
O4 Ni2 N4 C67 . . . . -7.6(3) ?
O4 Ni2 N4 C74 . . . . 173.3(2) ?
O4 C61 C62 C63 . . . . 178.7(4) ?
O4 C61 C66 C67 . . . . -0.1(5) ?
O4 C61 C66 C65 . . . . -177.4(3) ?
N1 Ni1 O1 C1 . . . . 20.9(3) ?
N1 Ni1 N2 C34 . . . . -11.0(2) ?
N1 Ni1 N2 C27 . . . . 163.4(3) ?
N1 C14 C34 N2 . . . . -49.6(3) yes
N1 C14 C34 C35 . . . . 72.5(3) ?
N1 C14 C15 C16 . . . . 8.3(5) ?
N1 C14 C15 C20 . . . . -173.6(3) ?
N1 C7 C6 C1 . . . . 8.1(5) ?
N1 C7 C6 C5 . . . . -175.7(3) ?
N1 C7 C8 C13 . . . . 61.6(5) yes
N1 C7 C8 C9 . . . . -114.3(4) ?
N2 Ni1 N1 C14 . . . . -19.0(2) ?
N2 Ni1 N1 C7 . . . . 160.3(3) ?
N2 Ni1 O2 C21 . . . . 16.8(3) ?
N2 C27 C28 C33 . . . . 101.6(4) yes
O2 Ni1 O1 C1 . . . . -159.8(3) ?
O2 Ni1 N2 C34 . . . . 169.7(2) ?
O2 Ni1 N2 C27 . . . . -15.9(3) ?
O2 C21 C22 C23 . . . . -178.7(4) ?
O2 C21 C26 C25 . . . . 176.7(3) ?
O2 C21 C26 C27 . . . . -6.9(5) ?
N3 Ni2 O3 C41 . . . . 27.7(3) ?
N3 Ni2 N4 C67 . . . . 169.6(3) ?
N3 Ni2 N4 C74 . . . . -9.6(2) ?
N3 C47 C46 C41 . . . . 10.0(5) ?
N3 C47 C46 C45 . . . . -172.4(3) ?
N3 C54 C74 N4 . . . . -47.8(3) yes
N3 C54 C55 C56 . . . . 9.9(5) ?
N3 C54 C55 C60 . . . . -175.0(4) ?
N3 C47 C48 C53 . . . . 77.9(4) yes
N4 Ni2 O4 C61 . . . . 4.0(3) ?
N4 Ni2 N3 C47 . . . . 157.9(3) ?
N4 Ni2 N3 C54 . . . . -19.3(2) ?
N4 C67 C68 C69 . . . . -74.6(5) ?
N4 C67 C68 C73 . . . . 102.4(4) yes
N4 C67 C66 C61 . . . . -3.5(5) ?
N4 C67 C66 C65 . . . . 173.7(3) ?
N4 C74 C75 C80 . . . . -170.3(3) ?
N4 C74 C75 C76 . . . . 7.5(5) ?
N4 C74 C54 C55 . . . . 74.4(3) ?
C48 C47 C46 C41 . . . . -170.4(3) ?
C48 C47 C46 C45 . . . . 7.2(5) ?
C48 C53 C52 C51 . . . . -0.6(6) ?
C21 C22 C23 C24 . . . . 1.1(6) ?
C21 C26 C27 N2 . . . . 8.1(5) ?
C21 C26 C27 C28 . . . . -169.7(3) ?
C28 C29 C30 C31 . . . . 0.1(6) ?
C28 C33 C32 C31 . . . . 0.4(7) ?
C67 N4 C74 C75 . . . . 93.1(4) ?
C67 N4 C74 C54 . . . . -144.8(3) ?
C67 C68 C69 C70 . . . . 175.9(3) ?
C67 C68 C73 C72 . . . . -176.8(3) ?
C67 C66 C65 C64 . . . . -179.1(3) ?
C74 N4 C67 C68 . . . . 10.2(5) ?
C74 N4 C67 C66 . . . . -172.7(3) ?
C74 C75 C80 C79 . . . . -179.4(4) ?
C74 C75 C76 C77 . . . . -178.6(4) ?
C74 C54 C55 C56 . . . . -107.2(4) ?
C74 C54 C55 C60 . . . . 67.8(5) ?
C47 N3 C54 C74 . . . . -135.8(3) ?
C47 N3 C54 C55 . . . . 103.1(4) ?
C47 C48 C53 C52 . . . . -173.2(3) ?
C47 C48 C49 C50 . . . . 173.4(3) ?
C47 C46 C41 O3 . . . . -2.8(5) ?
C47 C46 C41 C42 . . . . 177.1(3) ?
C47 C46 C45 C44 . . . . -179.8(3) ?
C14 N1 C7 C6 . . . . -171.0(3) ?
C14 N1 C7 C8 . . . . 6.8(5) ?
C14 C15 C16 C17 . . . . 179.8(4) ?
C14 C15 C20 C19 . . . . -179.8(4) ?
C7 N1 C14 C34 . . . . -136.6(3) ?
C7 N1 C14 C15 . . . . 103.2(3) ?
C7 C6 C5 C4 . . . . -173.9(4) ?
C7 C8 C13 C12 . . . . -171.3(4) ?
C7 C8 C9 C10 . . . . 172.3(4) ?
C29 C28 C27 N2 . . . . -79.9(4) ?
C29 C28 C27 C26 . . . . 97.9(4) ?
C29 C28 C33 C32 . . . . -0.3(6) ?
C29 C30 C31 C32 . . . . 0.0(7) ?
C68 C67 C66 C61 . . . . 173.6(3) ?
C68 C67 C66 C65 . . . . -9.1(5) ?
C68 C69 C70 C71 . . . . 0.9(6) ?
C46 C41 C42 C43 . . . . 2.8(5) ?
C46 C45 C44 C43 . . . . 2.5(5) ?
C63 C64 C65 C66 . . . . -1.0(6) ?
C57 C58 C59 C60 . . . . 5.2(8) ?
C58 C57 C56 C55 . . . . 1.1(7) ?
C75 C74 C54 N3 . . . . 74.0(3) ?
C75 C74 C54 C55 . . . . -163.8(3) ?
C75 C80 C79 C78 . . . . -2.0(7) ?
C75 C76 C77 C78 . . . . -1.9(8) ?
C54 N3 C47 C48 . . . . 4.2(5) ?
C54 N3 C47 C46 . . . . -176.2(3) ?
C54 C74 C75 C80 . . . . 71.4(4) ?
C54 C74 C75 C76 . . . . -110.8(4) ?
C54 C55 C56 C57 . . . . 178.3(4) ?
C54 C55 C60 C59 . . . . -179.0(5) ?
C41 C46 C45 C44 . . . . -2.1(5) ?
C22 C21 C26 C25 . . . . -4.2(5) ?
C22 C21 C26 C27 . . . . 172.2(3) ?
C42 C43 C44 C45 . . . . -0.2(5) ?
C61 C66 C65 C64 . . . . -1.8(5) ?
C69 C68 C73 C72 . . . . 0.3(5) ?
C69 C70 C71 C72 . . . . 0.1(6) ?
C24 C25 C26 C21 . . . . 3.2(5) ?
C24 C25 C26 C27 . . . . -173.3(3) ?
C53 C48 C47 C46 . . . . -101.7(4) ?
C53 C48 C49 C50 . . . . -1.9(5) ?
C62 C63 C64 C65 . . . . 2.4(6) ?
C62 C61 C66 C67 . . . . -179.6(3) ?
C62 C61 C66 C65 . . . . 3.1(5) ?
C23 C24 C25 C26 . . . . 0.0(6) ?
C55 C60 C59 C58 . . . . -0.6(9) ?
C25 C24 C23 C22 . . . . -2.2(6) ?
C25 C26 C27 N2 . . . . -175.6(3) ?
C25 C26 C27 C28 . . . . 6.7(5) ?
C40 C39 C38 C37 . . . . -1.3(6) ?
C40 C35 C34 N2 . . . . -170.5(3) ?
C40 C35 C34 C14 . . . . 72.9(4) ?
C40 C35 C36 C37 . . . . -1.7(6) ?
C1 C6 C5 C4 . . . . 2.5(6) ?
C1 C2 C3 C4 . . . . 1.0(6) ?
C34 N2 C27 C28 . . . . -2.0(4) ?
C34 N2 C27 C26 . . . . -179.7(3) ?
C34 C14 C15 C16 . . . . -108.3(4) ?
C34 C14 C15 C20 . . . . 69.7(4) ?
C34 C35 C40 C39 . . . . -176.1(3) ?
C34 C35 C36 C37 . . . . 176.0(4) ?
C73 C68 C69 C70 . . . . -1.1(6) ?
C73 C72 C71 C70 . . . . -0.9(6) ?
C45 C46 C41 O3 . . . . 179.5(3) ?
C45 C46 C41 C42 . . . . -0.5(5) ?
C44 C43 C42 C41 . . . . -2.4(5) ?
C64 C63 C62 C61 . . . . -1.0(6) ?
C51 C50 C49 C48 . . . . 0.0(6) ?
C52 C51 C50 C49 . . . . 1.5(6) ?
C30 C31 C32 C33 . . . . -0.3(7) ?
C26 C21 C22 C23 . . . . 2.2(6) ?
C15 C14 C34 N2 . . . . 71.3(3) ?
C15 C14 C34 C35 . . . . -166.6(3) ?
C15 C16 C17 C18 . . . . -1.4(7) ?
C15 C20 C19 C18 . . . . 1.0(7) ?
C56 C57 C58 C59 . . . . -5.4(7) ?
C56 C55 C60 C59 . . . . -3.5(7) ?
C80 C75 C76 C77 . . . . -0.7(7) ?
C50 C51 C52 C53 . . . . -1.2(6) ?
C66 C67 C68 C69 . . . . 108.1(4) ?
C66 C67 C68 C73 . . . . -74.8(4) ?
C66 C61 C62 C63 . . . . -1.8(6) ?
C49 C48 C47 N3 . . . . -97.4(4) ?
C49 C48 C47 C46 . . . . 83.0(4) ?
C49 C48 C53 C52 . . . . 2.2(5) ?
C16 C15 C20 C19 . . . . -1.6(6) ?
C27 N2 C34 C14 . . . . -138.7(3) ?
C27 N2 C34 C35 . . . . 100.9(3) ?
C27 C28 C29 C30 . . . . -178.5(4) ?
C27 C28 C33 C32 . . . . 178.3(4) ?
C79 C78 C77 C76 . . . . 2.6(8) ?
C20 C15 C16 C17 . . . . 1.8(6) ?
C17 C18 C19 C20 . . . . -0.5(7) ?
C36 C35 C40 C39 . . . . 1.7(5) ?
C36 C35 C34 N2 . . . . 11.8(5) ?
C36 C35 C34 C14 . . . . -104.8(4) ?
C36 C37 C38 C39 . . . . 1.3(7) ?
C71 C72 C73 C68 . . . . 0.7(6) ?
C33 C28 C29 C30 . . . . 0.0(6) ?
C33 C28 C27 C26 . . . . -80.7(4) ?
C6 C7 C8 C13 . . . . -120.6(4) ?
C6 C7 C8 C9 . . . . 63.5(5) ?
C6 C1 C2 C3 . . . . 2.4(6) ?
C6 C5 C4 C3 . . . . 0.8(7) ?
C8 C7 C6 C1 . . . . -169.7(3) ?
C8 C7 C6 C5 . . . . 6.6(5) ?
C8 C13 C12 C11 . . . . -1.1(7) ?
C8 C9 C10 C11 . . . . -1.0(7) ?
C38 C39 C40 C35 . . . . -0.2(6) ?
C38 C37 C36 C35 . . . . 0.2(7) ?
C2 C1 C6 C7 . . . . 172.3(3) ?
C2 C1 C6 C5 . . . . -4.0(5) ?
C2 C3 C4 C5 . . . . -2.6(7) ?
C19 C18 C17 C16 . . . . 0.7(7) ?
C76 C75 C80 C79 . . . . 2.7(7) ?
C13 C8 C9 C10 . . . . -3.6(6) ?
C60 C55 C56 C57 . . . . 3.3(6) ?
C9 C8 C13 C12 . . . . 4.7(6) ?
C77 C78 C79 C80 . . . . -0.7(7) ?
C10 C11 C12 C13 . . . . -3.7(7) ?
C12 C11 C10 C9 . . . . 4.7(8) ?