#------------------------------------------------------------------------------
#$Date: 2024-12-07 18:10:41 +0100 (Sat, 07 Dec 2024) $
#$Revision: 296776 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/32/2023294.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_2023294
loop_
_publ_author_name
'Siddikova, Kyzlarkhan'
'Sardor, Murodov'
'Tojiboyev, Akmaljon'
'Kadirova, Zukhra'
'Ashurov, Jamshid'
'Daminova, Shahlo'
_publ_section_title
;
Synthesis, crystal structure and Hirshfeld surface analysis of
(2-amino-1-methylbenzimidazole-\kN 3)aquabis(4-oxopent-2-en-2-olato-\k2
O,O′)nickel(II) ethanol monosolvate
;
_journal_coeditor_code NY2006
_journal_issue 11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 1186
_journal_page_last 1189
_journal_paper_doi 10.1107/S2056989024008958
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Ni (C5 H7 O2)2 (C8 H9 N3) (H2 O)], C2 H6 O'
_chemical_formula_moiety 'C18 H25 N3 Ni O5, C2 H6 O'
_chemical_formula_sum 'C20 H31 N3 Ni O6'
_chemical_formula_weight 468.19
_chemical_name_systematic
'(2-Amino-1-methylbenzimidazole-\kN^3^)aquabis(4-oxopent-2-en-2-olato-\k^2^O,O')nickel(II) ethanol monosolvate'
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary disper
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha 72.392(3)
_cell_angle_beta 64.047(3)
_cell_angle_gamma 75.829(3)
_cell_formula_units_Z 2
_cell_length_a 10.6348(3)
_cell_length_b 11.1390(4)
_cell_length_c 11.7989(3)
_cell_measurement_reflns_used 3401
_cell_measurement_temperature 293.00
_cell_measurement_theta_max 69.5230
_cell_measurement_theta_min 4.1920
_cell_volume 1187.52(7)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
olex2.refine 1.5 (Bourhis et al., 2015)
;
_diffrn_ambient_temperature 293.00
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
;
Rigaku XtaLAB Synergy (Single source at home/near) diffractometer with a
HyPix3000 detector
;
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0402
_diffrn_reflns_av_unetI/netI 0.0470
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_k_min -13
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 11590
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 69.996
_diffrn_reflns_theta_min 4.20
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 1.503
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.73055
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour 'clear yellowish yellow'
_exptl_crystal_density_diffrn 1.309
_exptl_crystal_description rhombohedral
_exptl_crystal_F_000 496
_exptl_crystal_size_max 0.2
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.1
_refine_diff_density_max 0.242
_refine_diff_density_min -0.330
_refine_ls_goodness_of_fit_ref 1.076
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_constraints 45
_refine_ls_number_parameters 280
_refine_ls_number_reflns 4502
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.076
_refine_ls_R_factor_all 0.0632
_refine_ls_R_factor_gt 0.0479
_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^)+(0.0661P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1251
_refine_ls_wR_factor_ref 0.1393
_reflns_number_gt 3361
_reflns_number_total 4502
_reflns_threshold_expression I>=2u(I)
_cod_data_source_file ny2006.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2023294.cif.'
_cod_database_code 2023294
_shelx_hkl_file
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11 0 5 672.868 174.154 40
11 0 6-41.8426 87.3228 41
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11 0 9 384.120 110.082 29
11 0 9 333.387 132.448 41
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11 0 10 1678.69 219.363 50
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11 1 2-48.4925 119.667 49
11 1 2 157.018 103.558 40
11 1 3 649.862 203.770 49
11 1 3 1011.77 216.987 40
11 1 4 802.860 228.880 49
11 1 4 1035.32 222.385 40
11 1 5 3027.67 426.608 49
11 1 5 2600.95 344.535 40
11 1 6 3845.49 479.894 49
11 1 6 3140.95 385.457 41
11 1 6 3878.00 420.835 40
11 1 7 2352.79 329.400 41
11 1 7 2073.38 290.085 40
11 1 8 81.6767 100.812 41
11 1 9-37.1240 84.8156 41
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11 2 4 409.548 189.518 49
11 2 4 465.224 196.031 48
11 2 5 266.235 131.092 40
11 2 5 238.486 147.321 49
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11 2 6 735.313 203.149 40
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11 2 7 2161.38 320.228 41
11 2 7 2451.24 337.504 40
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11 2 8 4432.40 447.371 41
11 2 8 3778.09 396.056 40
11 2 9 2008.44 297.354 41
11 2 9 1690.02 234.880 29
11 2 10 69.2243 96.8833 41
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11 2 11-23.4144 53.4945 29
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11 3 3 1012.87 216.530 40
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11 3 4 1567.25 290.345 40
11 3 4 2226.38 371.337 49
11 3 4 1876.89 342.395 48
11 3 5 44.7885 102.422 40
11 3 5 239.586 158.075 49
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11 3 6 1416.14 304.624 49
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11 3 7 889.123 238.213 49
11 3 7 361.069 187.043 48
11 3 8 126.334 124.274 41
11 3 9 1161.95 226.337 41
11 3 9 830.310 176.398 29
11 3 10 1334.24 234.547 41
11 3 10 1324.94 202.632 29
11 3 11 210.544 101.583 41
11 3 11 374.308 104.509 29
11 3 12 65.8161 54.1421 41
11 3 12-36.9655 48.7635 29
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11 4 3 591.048 194.290 49
11 4 4-58.0308 108.252 48
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11 4 4 41.2531 94.2498 40
11 4 5 3658.48 492.158 48
11 4 5 3314.04 452.240 49
11 4 6 369.938 182.423 48
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11 4 11 30.6071 75.5347 41
11 4 11 25.5243 53.2407 29
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11 4 12 172.817 69.5554 29
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11 5 2 354.667 117.595 8
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11 5 4 1458.47 312.587 48
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11 5 4 943.439 252.043 49
11 5 5 2190.09 372.986 48
11 5 6 899.341 244.452 48
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11 5 10 1052.43 203.132 41
11 5 11 117.601 77.6377 41
11 5 11 100.523 62.1122 29
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-11 -8 -4 501.893 153.271 4
11 8 4 276.793 143.371 48
-11 -8 -5 2137.03 302.615 4
11 8 5 1744.40 285.739 48
-11 -8 -6 644.591 177.523 4
11 8 6 674.028 197.727 48
-11 -8 -7-38.3545 71.5489 2
11 8 7 43.6989 81.5182 48
-11 -8 -8 38.1497 61.6433 2
11 8 8 39.6468 104.600 48
-11 -8 -9 107.327 81.8090 2
-11 -8 -10 62.2802 64.9769 2
-11 -8 -11 48.0003 50.0787 2
-11 -9 -4 422.845 126.233 4
11 9 4 149.875 93.0641 48
-11 -9 -5-32.8386 43.3293 4
11 9 5-34.5772 72.1222 48
-11 -9 -6 33.5395 54.1942 4
11 9 6 36.1526 89.2212 48
-11 -9 -7 1448.41 217.233 4
11 9 7 1403.26 231.341 48
-11 -9 -8 1063.88 179.190 2
-11 -9 -9 327.984 102.520 2
-11 -9 -10-23.6401 44.1052 2
12 -2 4 48.0700 63.4256 47
12 -2 5-73.4488 45.7325 47
12 -1 2 205.944 77.1218 40
12 -1 3 373.337 110.094 47
12 -1 3 1133.46 170.959 40
12 -1 4 2855.18 279.199 40
12 -1 5 748.944 140.902 40
12 -1 6 234.767 98.9790 47
12 -1 8-20.4972 54.0776 41
12 0 2 330.824 101.629 40
-12 0 -2 389.512 150.217 61
12 0 3 26.9850 79.5966 40
12 0 4-28.3777 59.1916 40
12 0 5 196.198 90.7808 40
12 0 6 208.192 94.2483 40
12 0 7 332.603 113.197 41
12 0 8-25.4534 53.0920 41
12 0 9 63.9233 59.6575 41
-12 -1 -1 147.707 97.5332 61
12 1 2 1136.86 177.268 40
-12 -1 -2 914.011 207.185 61
12 1 3 1103.70 191.045 40
12 1 4 2345.12 283.885 40
12 1 5 666.303 158.068 40
12 1 6-61.0387 106.527 40
12 1 7 150.715 97.4169 41
12 1 7 27.6375 77.3645 40
12 1 8 400.993 120.174 41
12 1 9-25.3566 52.8900 41
12 1 10-20.1284 41.9848 41
-12 -2 -1 431.170 146.901 61
-12 -2 -2 241.195 127.498 61
12 2 3 204.428 98.4328 40
12 2 4 32.5030 85.7541 40
12 2 4 42.5237 104.943 49
12 2 5 33.8323 70.5716 40
12 2 5-89.5498 102.303 49
12 2 6 66.7563 88.0892 40
12 2 6 88.7095 101.365 49
12 2 7 1125.04 205.190 40
12 2 8 1776.81 239.654 41
12 2 8 1621.76 222.850 40
12 2 9 82.8785 72.9296 41
12 2 10 255.314 94.7236 41
-12 -3 -1 981.037 204.639 61
-12 -3 -2 2500.13 353.004 61
12 3 3 1238.92 225.054 49
12 3 4 414.429 139.860 40
12 3 4 258.494 121.007 49
12 3 5 102.673 95.7640 40
12 3 5-45.7127 95.3388 49
12 3 6 103.884 91.3826 40
12 3 6 45.6831 85.2505 49
12 3 7-33.2762 76.0262 40
-12 -3 -7 41.8674 67.6382 2
12 3 7-42.8160 97.8210 49
12 3 8 1574.29 226.333 40
12 3 9 1657.43 230.270 41
12 3 9 2071.78 240.128 40
12 3 10 980.101 165.432 41
12 3 10 754.070 127.237 29
-12 -4 -2 188.740 92.9645 4
-12 -4 -2 170.673 105.455 61
-12 -4 -3 353.629 156.752 61
12 4 3 395.526 134.703 49
12 4 4 126.297 124.237 49
12 4 5 1047.43 200.771 40
12 4 5 1135.34 238.290 48
12 4 5 993.335 225.436 49
12 4 6 188.788 132.102 48
12 4 6 102.463 95.6219 40
-12 -4 -6 88.2972 100.916 2
12 4 6 45.4895 112.301 49
12 4 7 33.6625 83.0709 40
-12 -4 -7-42.9755 89.6309 2
12 4 7 86.1332 98.3936 49
-12 -4 -8 788.133 189.053 2
12 4 8 754.122 165.056 40
12 4 9 82.4958 85.1071 40
12 4 10 117.388 60.6867 29
12 4 10 191.461 86.5685 41
12 4 10 130.537 73.3007 40
-12 -5 -2 442.367 117.573 4
-12 -5 -3-33.3577 44.0137 4
12 5 4 38.3987 80.1421 48
12 5 4 118.356 104.123 49
-12 -5 -4 149.286 92.1491 2
12 5 5 43.3737 90.4640 48
12 5 5-42.9792 89.6413 49
-12 -5 -5-40.5831 75.7090 2
12 5 6 1043.83 233.889 48
12 5 6 917.870 217.908 49
12 5 6 1145.45 205.775 40
-12 -5 -6 756.940 190.612 2
12 5 7 1249.17 252.717 48
12 5 7 1194.58 212.273 40
12 5 7 1126.16 236.677 49
-12 -5 -7 1293.76 249.281 2
-12 -5 -8 274.997 116.211 2
-12 -5 -9 685.783 158.237 2
12 5 10 19.2494 47.5060 29
-12 -6 -3 181.837 80.1661 4
12 6 4 204.839 110.772 48
12 6 4 489.983 149.936 49
-12 -6 -4 328.508 110.940 4
12 6 5 158.094 110.868 48
12 6 5 234.574 121.193 49
-12 -6 -5 355.426 124.286 2
12 6 6 1295.52 252.304 48
12 6 6 845.225 198.532 49
-12 -6 -6 1437.89 237.003 2
12 6 7 82.5168 86.0517 48
12 6 7 38.6606 80.6340 49
12 6 7-29.0226 60.5342 40
-12 -6 -7 38.2753 61.8382 2
12 6 8 264.437 131.971 48
-12 -6 -8 146.997 90.8833 2
-12 -6 -9 131.604 86.9001 2
-12 -6 -10 78.7625 64.7881 2
12 6 10-17.8419 37.2116 29
12 7 4 57.2187 80.1702 49
-12 -7 -4 228.775 88.5694 4
12 7 5 1002.52 189.615 49
-12 -7 -5 989.385 175.202 4
12 7 5 912.082 189.014 48
12 7 6 806.009 186.721 49
-12 -7 -6 1032.67 181.795 2
12 7 6 617.966 164.672 48
12 7 7 1253.03 219.870 49
-12 -7 -7 1336.22 214.015 2
12 7 7 973.709 202.606 48
-12 -7 -8 478.329 133.584 2
12 7 8 295.354 126.805 48
-12 -7 -9 28.9782 38.2352 2
12 8 6 28.0541 64.1062 49
12 8 6 58.1007 85.6927 48
12 8 7 54.5476 62.3495 49
12 8 7 87.0104 76.5450 48
-12 -8 -8 98.4629 65.0165 2
13 2 6 389.019 96.8182 40
13 3 6-41.2356 57.7065 40
13 3 7 120.098 67.4249 40
13 4 6 218.849 78.8828 40
-13 -4 -6 106.287 65.7562 2
13 4 7-40.4692 53.3969 40
0 0 0 0.00 0.00 0
TITL exp_344_NiCl32_MAB_AStAS in P-1
REM P-1 (#2 in standard setting)
CELL 1.54184 10.634807 11.139015 11.798950 72.3919 64.0466 75.8285
ZERR 5.00 0.000331 0.000346 0.000326 0.0026 0.0029 0.0027
LATT 1
SFAC C H N O
UNIT 55.00 50.00 5.00 5.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 74101
_shelx_res_file
;
TITL exp_344_nicl32_mab_astas_a.res in P-1
exp_344_nicl32_mab_astas.res
created by SHELXL-2018/3 at 11:49:19 on 14-Oct-2024
REM Old TITL exp_344_nicl32_mab_astas_a.res in P-1
REM SHELXT solution in P-1: R1 0.155, Rweak 0.007, Alpha 0.052
REM 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C21 N3 Ni1 O5
rem HTAB N3 O6
rem ABIN
rem EXTI 0.000549
REM #####
REM HTAB O5 O4_$1
CELL 1.54184 10.634807 11.139015 11.79895 72.3919 64.0466 75.8285
ZERR 2 0.000331 0.000346 0.000326 0.0026 0.0029 0.0027
LATT 1
SFAC C H N Ni O
DISP C 0.0192 0.0096 85.946
DISP H -0 0 0.643
DISP N 0.033 0.0189 166.5106
DISP Ni -3.0936 0.5242 4626.6203
DISP O 0.0517 0.0336 293.7353
UNIT 40 62 6 2 12
L.S. 4 0 0
PLAN 6
SIZE 0.1 0.2 0.2
TEMP 19.85
CONF
BOND
list 4
MORE -1
BOND $H
fmap 2 53
acta
OMIT -2 140
REM
REM
REM
WGHT 0.066100
FVAR 5.24781
NI1 4 0.378330 0.204175 0.430779 11.00000 0.04285 0.04730 =
0.05253 -0.01998 -0.01882 0.00597
O1 5 0.248151 0.306204 0.564818 11.00000 0.05004 0.05514 =
0.06189 -0.02631 -0.01400 0.00050
O2 5 0.536072 0.192521 0.487893 11.00000 0.05120 0.05343 =
0.06022 -0.01949 -0.02582 0.00285
O3 5 0.214185 0.210468 0.386403 11.00000 0.04582 0.05916 =
0.06674 -0.02337 -0.02177 0.00367
O4 5 0.500400 0.088993 0.306361 11.00000 0.05223 0.05247 =
0.05910 -0.02410 -0.02537 0.00944
O5 5 0.314024 0.036418 0.574992 11.00000 0.05011 0.05121 =
0.05994 -0.01603 -0.02184 0.00601
AFIX 3
H5A 2 0.360544 0.020598 0.622452 11.00000 -1.50000
H5B 2 0.354854 -0.037802 0.539752 11.00000 -1.50000
AFIX 0
N1 3 0.436324 0.561164 0.159879 11.00000 0.05021 0.05093 =
0.05438 -0.01039 -0.01892 0.00025
N2 3 0.442693 0.366226 0.287391 11.00000 0.03991 0.05048 =
0.05423 -0.01586 -0.01696 0.00384
N3 3 0.221372 0.493439 0.322167 11.00000 0.04308 0.05670 =
0.07576 -0.00526 -0.01360 0.00807
AFIX 93
H3A 2 0.177127 0.435389 0.384603 11.00000 -1.20000
H3B 2 0.175491 0.564935 0.299385 11.00000 -1.20000
AFIX 0
C1 1 0.218000 0.169913 0.297474 11.00000 0.05451 0.04965 =
0.06616 -0.01194 -0.03001 -0.00403
C2 1 0.336310 0.101363 0.218316 11.00000 0.06963 0.07885 =
0.06802 -0.03184 -0.03728 0.00176
AFIX 43
H2 2 0.326316 0.079068 0.153114 11.00000 -1.20000
AFIX 0
C3 1 0.466785 0.063395 0.227341 11.00000 0.06020 0.04953 =
0.05033 -0.01435 -0.02020 0.00152
C4 1 0.580629 -0.017399 0.139385 11.00000 0.08378 0.09141 =
0.06977 -0.04296 -0.03017 0.01634
AFIX 137
H4A 2 0.650140 0.034189 0.072629 11.00000 -1.50000
H4B 2 0.539541 -0.052993 0.100909 11.00000 -1.50000
H4C 2 0.624512 -0.084707 0.188752 11.00000 -1.50000
AFIX 0
C5 1 0.082885 0.198376 0.276078 11.00000 0.07053 0.09496 =
0.11895 -0.03660 -0.05512 0.00384
AFIX 137
H5C 2 0.014455 0.147918 0.346155 11.00000 -1.50000
H5D 2 0.100950 0.178503 0.196177 11.00000 -1.50000
H5E 2 0.047252 0.286823 0.272283 11.00000 -1.50000
AFIX 0
C6 1 0.174744 0.447364 0.701430 11.00000 0.08974 0.10056 =
0.10903 -0.07058 -0.01496 0.00580
AFIX 137
H6A 2 0.118362 0.499179 0.654862 11.00000 -1.50000
H6B 2 0.217212 0.500831 0.721237 11.00000 -1.50000
H6C 2 0.116146 0.396497 0.780293 11.00000 -1.50000
AFIX 0
C7 1 0.288441 0.362043 0.619735 11.00000 0.06894 0.04982 =
0.05389 -0.02057 -0.01203 -0.00548
C8 1 0.425396 0.349183 0.610143 11.00000 0.07463 0.07486 =
0.07645 -0.03883 -0.02789 -0.01032
AFIX 43
H8 2 0.442871 0.401686 0.648294 11.00000 -1.20000
AFIX 0
C9 1 0.540298 0.265476 0.549067 11.00000 0.06080 0.05921 =
0.05498 -0.01323 -0.02415 -0.01344
C10 1 0.678309 0.256096 0.558609 11.00000 0.07683 0.11701 =
0.11027 -0.04561 -0.04921 -0.01110
AFIX 137
H10A 2 0.693330 0.177588 0.616418 11.00000 -1.50000
H10B 2 0.676903 0.325993 0.590987 11.00000 -1.50000
H10C 2 0.753214 0.258691 0.474542 11.00000 -1.50000
AFIX 0
C11 1 0.579530 0.387326 0.198152 11.00000 0.04664 0.05496 =
0.05008 -0.01876 -0.01911 -0.00072
C12 1 0.576752 0.508081 0.118042 11.00000 0.04912 0.06063 =
0.04962 -0.01793 -0.01877 -0.00287
C13 1 0.696065 0.554444 0.018219 11.00000 0.06229 0.07021 =
0.05661 -0.01138 -0.01453 -0.01031
AFIX 43
H13 2 0.691386 0.634632 -0.035448 11.00000 -1.20000
AFIX 0
C14 1 0.822423 0.476337 0.001818 11.00000 0.05281 0.09215 =
0.06474 -0.01954 -0.00857 -0.01128
AFIX 43
H14 2 0.905466 0.504785 -0.063062 11.00000 -1.20000
AFIX 0
C15 1 0.827241 0.354915 0.081515 11.00000 0.04533 0.08721 =
0.07258 -0.03414 -0.01828 0.00462
AFIX 43
H15 2 0.913756 0.303874 0.067631 11.00000 -1.20000
AFIX 0
C16 1 0.707650 0.308589 0.180024 11.00000 0.04624 0.06621 =
0.05857 -0.02235 -0.01953 0.00367
AFIX 43
H16 2 0.712227 0.227718 0.232527 11.00000 -1.20000
AFIX 0
C17 1 0.361443 0.472541 0.260537 11.00000 0.04575 0.05123 =
0.05677 -0.01703 -0.01905 0.00088
C18 1 0.379501 0.684167 0.101529 11.00000 0.07009 0.05322 =
0.07246 -0.01147 -0.02905 0.00451
AFIX 137
H18A 2 0.382641 0.748120 0.139153 11.00000 -1.50000
H18B 2 0.283564 0.682305 0.116713 11.00000 -1.50000
H18C 2 0.434695 0.703474 0.010108 11.00000 -1.50000
AFIX 0
O6 5 -0.036541 0.267472 0.673685 11.00000 0.05852 0.06718 =
0.14294 -0.01904 -0.01634 0.00804
AFIX 147
H6 2 0.045101 0.281874 0.629680 11.00000 -1.50000
AFIX 0
C19 1 -0.039143 0.135612 0.718688 11.00000 0.06909 0.08274 =
0.12341 -0.03461 -0.02743 0.00039
AFIX 23
H19A 2 0.029258 0.093414 0.650879 11.00000 0.09951
H19B 2 -0.131701 0.116749 0.738011 11.00000 0.13882
AFIX 0
C20 1 -0.007001 0.084353 0.836320 11.00000 0.12007 0.13085 =
0.10488 -0.01600 -0.04337 0.01026
AFIX 137
H20A 2 0.087857 0.095682 0.815678 11.00000 -1.50000
H20B 2 -0.016667 -0.004499 0.866881 11.00000 -1.50000
H20C 2 -0.071434 0.128771 0.902373 11.00000 -1.50000
AFIX 0
HKLF 4
REM exp_344_nicl32_mab_astas_a.res in P-1
REM wR2 = 0.1393, GooF = S = 1.076, Restrained GooF = 1.076 for all data
REM R1 = 0.0479 for 3361 Fo > 4sig(Fo) and 0.0632 for all 4502 data
REM 280 parameters refined using 0 restraints
END
WGHT 0.0661 0.0000
REM Highest difference peak 0.242, deepest hole -0.330, 1-sigma level 0.048
Q1 1 0.4667 0.1012 0.4241 11.00000 0.05 0.23
Q2 1 0.0056 0.2449 0.3467 11.00000 0.05 0.22
Q3 1 0.4788 0.7376 0.0451 11.00000 0.05 0.22
Q4 1 0.6767 -0.0162 0.1245 11.00000 0.05 0.21
Q5 1 0.2876 0.3133 0.4584 11.00000 0.05 0.20
Q6 1 0.6598 0.2576 0.6719 11.00000 0.05 0.20
;
_shelx_res_checksum 25251
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-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 0.37833(4) 0.20417(4) 0.43078(4) 0.04770(17) Uani d 1 . .
O O1 0.24815(19) 0.30620(17) 0.56482(18) 0.0569(5) Uani d 1 . .
O O2 0.53607(18) 0.19252(16) 0.48789(18) 0.0537(4) Uani d 1 . .
O O3 0.21418(18) 0.21047(17) 0.38640(19) 0.0572(5) Uani d 1 . .
O O4 0.50040(18) 0.08899(16) 0.30636(18) 0.0536(4) Uani d 1 . .
O O5 0.31402(17) 0.03642(16) 0.57499(17) 0.0553(5) Uani d 1 . .
H H5A 0.360544 0.020598 0.622452 0.083 Uiso d 1 . .
H H5B 0.354854 -0.037802 0.539752 0.083 Uiso d 1 . .
N N1 0.4363(2) 0.5612(2) 0.1599(2) 0.0541(5) Uani d 1 . .
N N2 0.4427(2) 0.36623(19) 0.2874(2) 0.0497(5) Uani d 1 . .
N N3 0.2214(2) 0.4934(2) 0.3222(2) 0.0673(7) Uani d 1 . .
H H3A 0.177127 0.435389 0.384603 0.081 Uiso calc 1 . .
H H3B 0.175491 0.564935 0.299385 0.081 Uiso calc 1 . .
C C1 0.2180(3) 0.1699(2) 0.2975(3) 0.0552(7) Uani d 1 . .
C C2 0.3363(3) 0.1014(3) 0.2183(3) 0.0668(8) Uani d 1 . .
H H2 0.326316 0.079068 0.153114 0.080 Uiso calc 1 . .
C C3 0.4668(3) 0.0634(2) 0.2273(3) 0.0549(7) Uani d 1 . .
C C4 0.5806(4) -0.0174(3) 0.1394(3) 0.0810(10) Uani d 1 . .
H H4A 0.650140 0.034189 0.072629 0.121 Uiso calc 1 . .
H H4B 0.539541 -0.052993 0.100909 0.121 Uiso calc 1 . .
H H4C 0.624512 -0.084707 0.188752 0.121 Uiso calc 1 . .
C C5 0.0829(4) 0.1984(4) 0.2761(4) 0.0879(11) Uani d 1 . .
H H5C 0.014455 0.147918 0.346155 0.132 Uiso calc 1 . .
H H5D 0.100950 0.178503 0.196177 0.132 Uiso calc 1 . .
H H5E 0.047252 0.286823 0.272283 0.132 Uiso calc 1 . .
C C6 0.1747(4) 0.4474(4) 0.7014(4) 0.1009(13) Uani d 1 . .
H H6A 0.118362 0.499179 0.654862 0.151 Uiso calc 1 . .
H H6B 0.217212 0.500831 0.721237 0.151 Uiso calc 1 . .
H H6C 0.116146 0.396497 0.780293 0.151 Uiso calc 1 . .
C C7 0.2884(3) 0.3620(3) 0.6197(3) 0.0603(7) Uani d 1 . .
C C8 0.4254(3) 0.3492(3) 0.6101(3) 0.0706(8) Uani d 1 . .
H H8 0.442871 0.401686 0.648294 0.085 Uiso calc 1 . .
C C9 0.5403(3) 0.2655(3) 0.5491(3) 0.0566(7) Uani d 1 . .
C C10 0.6783(4) 0.2561(4) 0.5586(4) 0.0921(12) Uani d 1 . .
H H10A 0.693330 0.177588 0.616418 0.138 Uiso calc 1 . .
H H10B 0.676903 0.325993 0.590987 0.138 Uiso calc 1 . .
H H10C 0.753214 0.258691 0.474542 0.138 Uiso calc 1 . .
C C11 0.5795(3) 0.3873(2) 0.1982(2) 0.0500(6) Uani d 1 . .
C C12 0.5768(3) 0.5081(3) 0.1180(3) 0.0528(6) Uani d 1 . .
C C13 0.6961(3) 0.5544(3) 0.0182(3) 0.0667(8) Uani d 1 . .
H H13 0.691386 0.634632 -0.035448 0.080 Uiso calc 1 . .
C C14 0.8224(3) 0.4763(3) 0.0018(3) 0.0745(9) Uani d 1 . .
H H14 0.905466 0.504785 -0.063062 0.089 Uiso calc 1 . .
C C15 0.8272(3) 0.3549(3) 0.0815(3) 0.0688(8) Uani d 1 . .
H H15 0.913756 0.303874 0.067631 0.083 Uiso calc 1 . .
C C16 0.7076(3) 0.3086(3) 0.1800(3) 0.0575(7) Uani d 1 . .
H H16 0.712227 0.227718 0.232527 0.069 Uiso calc 1 . .
C C17 0.3614(3) 0.4725(2) 0.2605(3) 0.0519(6) Uani d 1 . .
C C18 0.3795(3) 0.6842(3) 0.1015(3) 0.0680(8) Uani d 1 . .
H H18A 0.382641 0.748120 0.139153 0.102 Uiso calc 1 . .
H H18B 0.283564 0.682305 0.116713 0.102 Uiso calc 1 . .
H H18C 0.434695 0.703474 0.010108 0.102 Uiso calc 1 . .
O O6 -0.0365(2) 0.2675(2) 0.6737(3) 0.1025(9) Uani d 1 . .
H H6 0.045101 0.281874 0.629680 0.154 Uiso calc 1 . .
C C19 -0.0391(4) 0.1356(4) 0.7187(4) 0.0948(12) Uani d 1 . .
H H19A 0.029258 0.093414 0.650879 0.100(12) Uiso calc 1 . .
H H19B -0.131701 0.116749 0.738011 0.139(17) Uiso calc 1 . .
C C20 -0.0070(5) 0.0844(5) 0.8363(5) 0.1266(17) Uani d 1 . .
H H20A 0.087857 0.095682 0.815678 0.190 Uiso calc 1 . .
H H20B -0.016667 -0.004499 0.866881 0.190 Uiso calc 1 . .
H H20C -0.071434 0.128771 0.902373 0.190 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 0.0429(3) 0.0473(3) 0.0525(3) 0.00597(18) -0.0188(2) -0.0200(2)
O1 0.0500(10) 0.0551(10) 0.0619(12) 0.0005(8) -0.0140(9) -0.0263(9)
O2 0.0512(10) 0.0534(10) 0.0602(11) 0.0029(8) -0.0258(9) -0.0195(9)
O3 0.0458(10) 0.0592(11) 0.0667(12) 0.0037(8) -0.0218(9) -0.0234(9)
O4 0.0522(10) 0.0525(10) 0.0591(11) 0.0094(8) -0.0254(9) -0.0241(9)
O5 0.0501(10) 0.0512(10) 0.0599(11) 0.0060(8) -0.0218(9) -0.0160(8)
N1 0.0502(12) 0.0509(12) 0.0544(13) 0.0003(9) -0.0189(10) -0.0104(10)
N2 0.0399(11) 0.0505(12) 0.0542(13) 0.0038(9) -0.0170(10) -0.0159(10)
N3 0.0431(12) 0.0567(14) 0.0758(17) 0.0081(10) -0.0136(12) -0.0053(12)
C1 0.0545(16) 0.0496(14) 0.0662(18) -0.0040(12) -0.0300(14) -0.0119(13)
C2 0.0696(19) 0.079(2) 0.0680(19) 0.0018(15) -0.0373(16) -0.0318(16)
C3 0.0602(17) 0.0495(14) 0.0503(15) 0.0015(12) -0.0202(13) -0.0143(12)
C4 0.084(2) 0.091(2) 0.070(2) 0.0163(18) -0.0302(18) -0.0430(19)
C5 0.071(2) 0.095(3) 0.119(3) 0.0038(18) -0.055(2) -0.037(2)
C6 0.090(3) 0.101(3) 0.109(3) 0.006(2) -0.015(2) -0.071(2)
C7 0.0689(18) 0.0498(15) 0.0539(16) -0.0055(13) -0.0120(14) -0.0206(13)
C8 0.075(2) 0.075(2) 0.076(2) -0.0103(16) -0.0279(17) -0.0388(17)
C9 0.0608(17) 0.0592(16) 0.0550(16) -0.0134(13) -0.0242(13) -0.0132(13)
C10 0.077(2) 0.117(3) 0.110(3) -0.011(2) -0.049(2) -0.046(3)
C11 0.0466(14) 0.0550(14) 0.0501(15) -0.0007(11) -0.0191(12) -0.0188(12)
C12 0.0491(14) 0.0606(16) 0.0496(15) -0.0029(12) -0.0188(12) -0.0179(12)
C13 0.0623(18) 0.0702(19) 0.0566(17) -0.0103(15) -0.0145(14) -0.0114(15)
C14 0.0528(17) 0.092(2) 0.065(2) -0.0113(16) -0.0086(14) -0.0195(18)
C15 0.0453(16) 0.087(2) 0.073(2) 0.0046(14) -0.0183(14) -0.0341(17)
C16 0.0462(15) 0.0662(17) 0.0586(17) 0.0037(12) -0.0195(13) -0.0224(14)
C17 0.0457(14) 0.0512(14) 0.0568(16) 0.0009(11) -0.0191(12) -0.0170(12)
C18 0.0701(19) 0.0532(16) 0.072(2) 0.0045(14) -0.0291(16) -0.0115(14)
O6 0.0585(14) 0.0672(15) 0.143(2) 0.0080(11) -0.0163(15) -0.0190(15)
C19 0.069(2) 0.083(3) 0.123(3) 0.0004(19) -0.027(2) -0.035(2)
C20 0.120(4) 0.131(4) 0.105(4) 0.010(3) -0.043(3) -0.016(3)
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.21560
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' 0.01920 0.00960
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
H 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.00304
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' -0.00000 0.00000
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
N 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.52900
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' 0.03300 0.01890
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
Ni 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630 66.34210 1.03410
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' -3.09360 0.52420
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
O 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.25080
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' 0.05170 0.03360
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
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 O2 . . 89.60(8) yes
O1 Ni1 O4 . . 175.17(7) yes
O1 Ni1 O5 . . 88.09(7) ?
O1 Ni1 N2 . . 92.89(8) ?
O2 Ni1 O4 . . 91.55(7) ?
O2 Ni1 O5 . . 88.73(7) ?
O2 Ni1 N2 . . 91.52(8) ?
O3 Ni1 O1 . . 88.29(8) ?
O3 Ni1 O2 . . 176.18(8) yes
O3 Ni1 O4 . . 90.29(7) yes
O3 Ni1 O5 . . 88.03(7) ?
O3 Ni1 N2 . . 91.76(8) ?
O4 Ni1 O5 . . 87.25(7) ?
O4 Ni1 N2 . . 91.77(8) ?
N2 Ni1 O5 . . 178.99(7) yes
C7 O1 Ni1 . . 124.91(18) ?
C9 O2 Ni1 . . 125.12(17) ?
C1 O3 Ni1 . . 126.34(17) ?
C3 O4 Ni1 . . 125.35(16) ?
Ni1 O5 H5A . . 107.3 ?
Ni1 O5 H5B . . 111.2 ?
H5A O5 H5B . . 96.5 ?
C12 N1 C18 . . 126.1(2) ?
C17 N1 C12 . . 107.0(2) ?
C17 N1 C18 . . 126.8(2) ?
C11 N2 Ni1 . . 128.07(15) ?
C17 N2 Ni1 . . 127.06(18) ?
C17 N2 C11 . . 104.9(2) ?
H3A N3 H3B . . 120.0 ?
C17 N3 H3A . . 120.0 ?
C17 N3 H3B . . 120.0 ?
O3 C1 C2 . . 125.1(2) ?
O3 C1 C5 . . 115.7(3) ?
C2 C1 C5 . . 119.1(3) ?
C1 C2 H2 . . 116.6 ?
C3 C2 C1 . . 126.7(3) ?
C3 C2 H2 . . 116.6 ?
O4 C3 C2 . . 125.2(2) ?
O4 C3 C4 . . 114.8(2) ?
C2 C3 C4 . . 120.0(3) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4B . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C1 C5 H5C . . 109.5 ?
C1 C5 H5D . . 109.5 ?
C1 C5 H5E . . 109.5 ?
H5C C5 H5D . . 109.5 ?
H5C C5 H5E . . 109.5 ?
H5D C5 H5E . . 109.5 ?
H6A C6 H6B . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C7 C6 H6A . . 109.5 ?
C7 C6 H6B . . 109.5 ?
C7 C6 H6C . . 109.5 ?
O1 C7 C6 . . 115.4(3) ?
O1 C7 C8 . . 125.1(3) ?
C8 C7 C6 . . 119.5(3) ?
C7 C8 H8 . . 116.6 ?
C7 C8 C9 . . 126.9(3) ?
C9 C8 H8 . . 116.6 ?
O2 C9 C8 . . 124.5(3) ?
O2 C9 C10 . . 115.9(3) ?
C8 C9 C10 . . 119.5(3) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10B . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C12 C11 N2 . . 109.9(2) ?
C12 C11 C16 . . 119.6(3) ?
C16 C11 N2 . . 130.5(2) ?
N1 C12 C11 . . 105.6(2) ?
C13 C12 N1 . . 131.4(3) ?
C13 C12 C11 . . 123.0(3) ?
C12 C13 H13 . . 121.5 ?
C14 C13 C12 . . 116.9(3) ?
C14 C13 H13 . . 121.5 ?
C13 C14 H14 . . 119.6 ?
C13 C14 C15 . . 120.8(3) ?
C15 C14 H14 . . 119.6 ?
C14 C15 H15 . . 119.0 ?
C16 C15 C14 . . 122.0(3) ?
C16 C15 H15 . . 119.0 ?
C11 C16 H16 . . 121.2 ?
C15 C16 C11 . . 117.6(3) ?
C15 C16 H16 . . 121.2 ?
N2 C17 N1 . . 112.6(2) ?
N2 C17 N3 . . 125.1(3) ?
N3 C17 N1 . . 122.2(2) ?
N1 C18 H18A . . 109.5 ?
N1 C18 H18B . . 109.5 ?
N1 C18 H18C . . 109.5 ?
H18A C18 H18B . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C19 O6 H6 . . 109.5 ?
O6 C19 H19A . . 109.1 ?
O6 C19 H19B . . 109.1 ?
O6 C19 C20 . . 112.6(4) ?
H19A C19 H19B . . 107.8 ?
C20 C19 H19A . . 109.1 ?
C20 C19 H19B . . 109.1 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20B . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
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 . 2.0273(18) yes
Ni1 O2 . 2.0286(17) yes
Ni1 O3 . 2.0110(18) yes
Ni1 O4 . 2.0353(17) yes
Ni1 O5 . 2.1303(18) yes
Ni1 N2 . 2.082(2) yes
O1 C7 . 1.268(3) ?
O2 C9 . 1.259(3) ?
O3 C1 . 1.244(3) ?
O4 C3 . 1.257(3) ?
O5 H5A . 0.8541 ?
O5 H5B . 0.9587 ?
N1 C12 . 1.387(3) ?
N1 C17 . 1.366(3) ?
N1 C18 . 1.451(3) ?
N2 C11 . 1.399(3) ?
N2 C17 . 1.327(3) ?
N3 H3A . 0.8600 ?
N3 H3B . 0.8600 ?
N3 C17 . 1.337(3) ?
C1 C2 . 1.404(4) ?
C1 C5 . 1.508(4) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.389(4) ?
C3 C4 . 1.511(4) ?
C4 H4A . 0.9600 ?
C4 H4B . 0.9600 ?
C4 H4C . 0.9600 ?
C5 H5C . 0.9600 ?
C5 H5D . 0.9600 ?
C5 H5E . 0.9600 ?
C6 H6A . 0.9600 ?
C6 H6B . 0.9600 ?
C6 H6C . 0.9600 ?
C6 C7 . 1.505(4) ?
C7 C8 . 1.385(4) ?
C8 H8 . 0.9300 ?
C8 C9 . 1.400(4) ?
C9 C10 . 1.497(4) ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C11 C12 . 1.393(4) ?
C11 C16 . 1.395(3) ?
C12 C13 . 1.382(4) ?
C13 H13 . 0.9300 ?
C13 C14 . 1.379(4) ?
C14 H14 . 0.9300 ?
C14 C15 . 1.398(4) ?
C15 H15 . 0.9300 ?
C15 C16 . 1.378(4) ?
C16 H16 . 0.9300 ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
O6 H6 . 0.8200 ?
O6 C19 . 1.405(4) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C19 C20 . 1.486(6) ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
N3 H3B O6 . . 2_566 0.86 2.09 2.897(3) 156 yes
O5 H5A O4 . . 2_656 0.85 1.99 2.773(3) 152 yes
O5 H5B O2 . . 2_656 0.96 1.86 2.777(3) 160 yes
O6 H6 O1 . . 1_555 0.82 2.01 2.811(4) 166 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 C7 C6 . . . . 171.5(2) ?
Ni1 O1 C7 C8 . . . . -8.9(4) ?
Ni1 O2 C9 C8 . . . . 13.7(4) ?
Ni1 O2 C9 C10 . . . . -168.4(2) ?
Ni1 O3 C1 C2 . . . . 6.1(4) ?
Ni1 O3 C1 C5 . . . . -173.9(2) ?
Ni1 O4 C3 C2 . . . . -5.3(4) ?
Ni1 O4 C3 C4 . . . . 175.92(19) ?
Ni1 N2 C11 C12 . . . . 179.46(17) ?
Ni1 N2 C11 C16 . . . . 0.1(4) ?
Ni1 N2 C17 N1 . . . . -179.69(17) ?
Ni1 N2 C17 N3 . . . . -0.4(4) ?
O1 C7 C8 C9 . . . . -6.1(5) ?
O3 C1 C2 C3 . . . . 2.2(5) ?
N1 C12 C13 C14 . . . . -180.0(3) ?
N2 C11 C12 N1 . . . . 0.4(3) ?
N2 C11 C12 C13 . . . . -178.3(3) ?
N2 C11 C16 C15 . . . . 179.0(3) ?
C1 C2 C3 O4 . . . . -2.6(5) ?
C1 C2 C3 C4 . . . . 176.1(3) ?
C5 C1 C2 C3 . . . . -177.7(3) ?
C6 C7 C8 C9 . . . . 173.5(3) ?
C7 C8 C9 O2 . . . . 3.4(5) ?
C7 C8 C9 C10 . . . . -174.4(3) ?
C11 N2 C17 N1 . . . . 0.0(3) ?
C11 N2 C17 N3 . . . . 179.3(3) ?
C11 C12 C13 C14 . . . . -1.6(5) ?
C12 N1 C17 N2 . . . . 0.2(3) ?
C12 N1 C17 N3 . . . . -179.1(3) ?
C12 C11 C16 C15 . . . . -0.3(4) ?
C12 C13 C14 C15 . . . . 1.4(5) ?
C13 C14 C15 C16 . . . . -0.8(5) ?
C14 C15 C16 C11 . . . . 0.1(5) ?
C16 C11 C12 N1 . . . . 179.8(2) ?
C16 C11 C12 C13 . . . . 1.1(4) ?
C17 N1 C12 C11 . . . . -0.3(3) ?
C17 N1 C12 C13 . . . . 178.2(3) ?
C17 N2 C11 C12 . . . . -0.2(3) ?
C17 N2 C11 C16 . . . . -179.6(3) ?
C18 N1 C12 C11 . . . . -176.5(3) ?
C18 N1 C12 C13 . . . . 2.0(5) ?
C18 N1 C17 N2 . . . . 176.4(3) ?
C18 N1 C17 N3 . . . . -3.0(4) ?