#------------------------------------------------------------------------------
#$Date: 2023-06-29 17:48:39 +0200 (Thu, 29 Jun 2023) $
#$Revision: 284694 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/27/2022793.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_2022793
loop_
_publ_author_name
'Maharramov, Abel'
'Shikhaliyev, Namiq Q.'
'Qajar, Ayten'
'Atakishiyeva, Gulnar T.'
'Niyazova, Ayten'
'Khrustalev, Victor N.'
'Akkurt, Mehmet'
'Y\?ild\?ir\?im, Sema \"Ozt\"urk'
'Bhattarai, Ajaya'
_publ_section_title
;
Crystal structures and Hirshfeld surface analyses of
(E)-1-[1-(4-tert-butylphenyl)-2,2-dichloroethenyl]-2-phenyldiazene,
(E)-1-[1-(4-tert-butylphenyl)-2,2-dichloroethenyl]-2-(4-methylphenyl)diazene,
(E)-1-[1-(4-tert-butylphenyl)-2,2-dichloroethenyl]-2-(4-methoxyphenyl)diazene
and
(E)-1-[1-(4-tert-butylphenyl)-2,2-dichloroethenyl]-2-(3-methylphenyl)diazene
;
_journal_coeditor_code WM5684
_journal_issue 7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S205698902300511X
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac 'C19 H20 Cl2 N2'
_chemical_formula_moiety 'C19 H20 Cl2 N2'
_chemical_formula_sum 'C19 H20 Cl2 N2'
_chemical_formula_weight 347.27
_chemical_name_systematic
;
(E)-1-[1-(4-tert-Butylphenyl)-2,2-dichloroethenyl]-2-\
(3-methylphenyl)\diazene
;
_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 geom
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 98.3970(10)
_cell_angle_beta 96.1890(10)
_cell_angle_gamma 107.1490(10)
_cell_formula_units_Z 4
_cell_length_a 9.8352(2)
_cell_length_b 11.8401(2)
_cell_length_c 16.3964(2)
_cell_measurement_reflns_used 36250
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 77.72
_cell_measurement_theta_min 2.74
_cell_volume 1781.78(5)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2016/6 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\f and \w'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0714
_diffrn_reflns_av_unetI/netI 0.0348
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_number 53607
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 77.906
_diffrn_reflns_theta_min 2.760
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 3.266
_exptl_absorpt_correction_T_max 0.550
_exptl_absorpt_correction_T_min 0.328
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour red
_exptl_crystal_density_diffrn 1.295
_exptl_crystal_description prism
_exptl_crystal_F_000 728
_exptl_crystal_size_max 0.250
_exptl_crystal_size_mid 0.220
_exptl_crystal_size_min 0.180
_refine_diff_density_max 0.930
_refine_diff_density_min -0.629
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.041
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 423
_refine_ls_number_reflns 7515
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.041
_refine_ls_R_factor_all 0.0598
_refine_ls_R_factor_gt 0.0577
_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^)+(0.1247P)^2^+0.6991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1679
_refine_ls_wR_factor_ref 0.1707
_reflns_number_gt 6948
_reflns_number_total 7515
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5684sup1.cif
_cod_data_source_block IV
_cod_original_cell_volume 1781.77(5)
_cod_database_code 2022793
_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_estimated_absorpt_t_min 0.496
_shelx_estimated_absorpt_t_max 0.591
_shelx_hkl_file
;
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0 0 6 1714.84 201.112 16
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12 -3 1 319.613 44.9988 35
-12 3 -1 347.797 56.0325 14
12 -3 1 330.031 51.1250 13
-12 3 -1 174.238 47.2709 12
12 -3 1 303.990 52.2792 11
-12 3 -2 162.407 39.4539 77
12 -3 2 215.184 34.1742 35
12 -2 -7 937.840 81.5942 26
12 -2 -6 507.963 64.5710 26
12 -2 -6 509.401 51.6705 35
12 -2 -5 184.118 37.6492 35
12 -2 -5 230.320 50.7386 26
12 -2 -5 237.605 41.0823 49
-12 2 5 259.897 59.9647 14
-12 2 5 254.319 54.8072 12
12 -2 -5 255.788 57.6846 11
12 -2 -4 105.469 34.7022 35
12 -2 -4 94.7301 42.2847 26
12 -2 -4 94.9361 33.2977 49
-12 2 4 38.4869 44.4920 12
-12 2 4 39.3842 47.2179 14
12 -2 -3 593.260 63.5264 49
12 -2 -3 603.275 62.6810 35
12 -2 -3 595.718 79.9956 11
12 -2 -2 657.818 66.6257 49
-12 2 2 581.435 83.4990 14
-12 2 2 643.618 79.3944 12
12 -2 -2 649.732 83.9087 11
-12 2 1 261.232 50.2576 77
12 -2 -1 335.531 48.5483 49
-12 2 1 425.764 68.1416 14
-12 2 1 343.493 61.5516 12
12 -2 -1 448.095 66.8175 11
-12 2 0 653.675 68.5965 77
12 -2 0 788.405 65.5290 49
-12 2 0 537.402 68.2522 12
-12 2 0 653.857 76.4037 14
12 -2 0 724.723 71.5332 11
-12 2 -1 115.397 33.8256 77
12 -2 1 114.254 27.5761 49
12 -1 -5 517.185 49.8872 49
12 -1 -5 443.408 61.0374 11
-12 1 5 578.031 67.4858 14
-12 1 5 509.167 59.5821 12
12 -1 -4 100.618 29.0045 49
-12 1 4 77.4583 41.6452 12
12 -1 -3 466.075 50.0717 35
12 -1 -3 354.078 43.7880 49
-12 1 3 382.808 60.4494 12
12 -1 -3 415.099 63.2202 11
-12 1 3 532.555 70.1454 14
12 -1 -2 2375.81 150.037 35
12 -1 -2 2456.15 147.954 49
-12 1 2 2757.54 175.424 14
-12 1 2 2384.47 163.699 12
12 -1 -2 2609.15 159.982 11
-12 1 1 625.950 69.5465 14
-12 1 1 458.428 62.7156 12
12 -1 -1 587.983 53.5330 35
0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 86191
_shelx_res_file
;
TITL rev-(IV) in P-1
shelx.res
created by SHELXL-2018/3 at 16:42:21 on 31-May-2023
CELL 1.54184 9.8352 11.8401 16.3964 98.397 96.189 107.149
ZERR 4.00 0.0002 0.0002 0.0002 0.001 0.001 0.001
LATT 1
SFAC C H CL N
UNIT 76 80 8 8
MERG 2
MPLA N1 N2 C1 C2 C3 C13 CL1 CL2
MPLA C3 C4 C5 C6 C7 C8
MPLA N1 N2 C1 C2 C3 C13 CL1 CL2
MPLA C13 C14 C15 C16 C17 C18
MPLA N3 N4 C20 C21 C22 C32 CL3 CL4
MPLA C22 C23 C24 C25 C26 C27
MPLA N3 N4 C20 C21 C22 C32 CL3 CL4
MPLA C32 C33 C34 C35 C36 C37
FMAP 2
PLAN 3
SIZE 0.180 0.220 0.250
ACTA
BOND $H
CONF
L.S. 13
TEMP -173.00
WGHT 0.124700 0.699100
FVAR 4.69145
C1 1 0.611785 0.350732 0.163419 11.00000 0.02415 0.02241 =
0.03083 0.00820 0.00477 0.00991
C2 1 0.620828 0.272857 0.097262 11.00000 0.03145 0.02637 =
0.03137 0.00828 0.00715 0.01229
C3 1 0.587775 0.317997 0.245965 11.00000 0.02574 0.01653 =
0.02860 0.00504 0.00428 0.00909
C4 1 0.466663 0.326728 0.280846 11.00000 0.02609 0.02352 =
0.03458 0.00848 0.00452 0.01346
AFIX 43
H4 2 0.393723 0.347551 0.249429 11.00000 -1.20000
AFIX 0
C5 1 0.452264 0.305298 0.360661 11.00000 0.02543 0.02462 =
0.03390 0.00752 0.00729 0.01260
AFIX 43
H5 2 0.369067 0.311600 0.383040 11.00000 -1.20000
AFIX 0
C6 1 0.557699 0.274370 0.409670 11.00000 0.02599 0.01798 =
0.02890 0.00471 0.00427 0.00878
C7 1 0.676361 0.263652 0.373123 11.00000 0.02563 0.02294 =
0.03080 0.00750 0.00348 0.01131
AFIX 43
H7 2 0.748785 0.241541 0.403958 11.00000 -1.20000
AFIX 0
C8 1 0.691057 0.284509 0.292875 11.00000 0.02316 0.02306 =
0.03390 0.00667 0.00580 0.01156
AFIX 43
H8 2 0.772654 0.275817 0.269671 11.00000 -1.20000
AFIX 0
C9 1 0.539807 0.254756 0.498487 11.00000 0.03022 0.02511 =
0.02856 0.00650 0.00607 0.01095
C10 1 0.520484 0.367240 0.549942 11.00000 0.03988 0.03118 =
0.03306 0.00481 0.01014 0.01642
AFIX 137
H10A 2 0.603703 0.437581 0.550108 11.00000 -1.50000
H10B 2 0.512989 0.355418 0.607413 11.00000 -1.50000
H10C 2 0.432478 0.380217 0.525009 11.00000 -1.50000
AFIX 0
C11 1 0.405976 0.145595 0.495074 11.00000 0.03646 0.03000 =
0.03548 0.01016 0.00842 0.00561
AFIX 137
H11A 2 0.320435 0.160683 0.468623 11.00000 -1.50000
H11B 2 0.394079 0.132610 0.551906 11.00000 -1.50000
H11C 2 0.418147 0.073943 0.462518 11.00000 -1.50000
AFIX 0
C12 1 0.670799 0.231195 0.543563 11.00000 0.03859 0.03871 =
0.03108 0.01074 0.00561 0.01839
AFIX 137
H12A 2 0.681949 0.157211 0.513836 11.00000 -1.50000
H12B 2 0.656545 0.222374 0.600823 11.00000 -1.50000
H12C 2 0.757630 0.298939 0.544841 11.00000 -1.50000
AFIX 0
C13 1 0.670797 0.665429 0.201206 11.00000 0.02227 0.02557 =
0.03544 0.00935 0.00546 0.01028
C14 1 0.679928 0.698935 0.123478 11.00000 0.02681 0.02478 =
0.03285 0.00574 0.00416 0.01213
AFIX 43
H14 2 0.659272 0.638881 0.074597 11.00000 -1.20000
AFIX 0
C15 1 0.719162 0.819960 0.116991 11.00000 0.02756 0.03091 =
0.03463 0.01087 0.00481 0.01171
C16 1 0.748493 0.906009 0.189844 11.00000 0.02841 0.02355 =
0.04299 0.00750 0.00396 0.00998
AFIX 43
H16 2 0.776188 0.988838 0.186220 11.00000 -1.20000
AFIX 0
C17 1 0.738236 0.873676 0.267397 11.00000 0.03055 0.02615 =
0.03672 0.00134 0.00268 0.01127
AFIX 43
H17 2 0.757830 0.933887 0.316095 11.00000 -1.20000
AFIX 0
C18 1 0.699289 0.753175 0.273676 11.00000 0.02669 0.02660 =
0.03444 0.00643 0.00436 0.01184
AFIX 43
H18 2 0.691972 0.730266 0.326601 11.00000 -1.20000
AFIX 0
C19 1 0.731265 0.856171 0.033392 11.00000 0.05012 0.02703 =
0.03865 0.01295 0.00893 0.01456
AFIX 137
H19A 2 0.681665 0.915895 0.027531 11.00000 -1.50000
H19B 2 0.686864 0.785258 -0.010902 11.00000 -1.50000
H19C 2 0.833165 0.891001 0.028971 11.00000 -1.50000
AFIX 0
C20 1 0.918945 0.620194 0.820340 11.00000 0.02546 0.02349 =
0.03029 0.00697 0.00700 0.00928
C21 1 0.953476 0.690575 0.896448 11.00000 0.03612 0.02062 =
0.03271 0.00824 0.00937 0.00965
C22 1 0.872589 0.486526 0.809357 11.00000 0.02804 0.02140 =
0.02370 0.00480 0.00592 0.01013
C23 1 0.728833 0.417019 0.792510 11.00000 0.02696 0.02335 =
0.03643 0.00478 0.00450 0.01375
AFIX 43
H23 2 0.656334 0.454890 0.787674 11.00000 -1.20000
AFIX 0
C24 1 0.689368 0.292419 0.782588 11.00000 0.02136 0.02322 =
0.03438 0.00529 0.00327 0.00859
AFIX 43
H24 2 0.589993 0.246660 0.771607 11.00000 -1.20000
AFIX 0
C25 1 0.792133 0.232986 0.788367 11.00000 0.02691 0.02213 =
0.02236 0.00479 0.00419 0.01168
C26 1 0.936578 0.304394 0.806261 11.00000 0.02539 0.02714 =
0.03706 0.00558 0.00391 0.01448
AFIX 43
H26 2 1.009196 0.266638 0.811020 11.00000 -1.20000
AFIX 0
C27 1 0.977081 0.428616 0.817272 11.00000 0.02168 0.02598 =
0.03978 0.00592 0.00479 0.00759
AFIX 43
H27 2 1.076283 0.474732 0.830261 11.00000 -1.20000
AFIX 0
C28 1 0.752339 0.095951 0.776495 11.00000 0.02866 0.02119 =
0.02867 0.00523 0.00348 0.01202
C29 1 0.590808 0.033284 0.748275 11.00000 0.03025 0.01968 =
0.04167 0.00588 0.00625 0.00713
AFIX 137
H29A 2 0.537672 0.059455 0.790546 11.00000 -1.50000
H29B 2 0.570431 -0.054050 0.741081 11.00000 -1.50000
H29C 2 0.560719 0.054255 0.695097 11.00000 -1.50000
AFIX 0
C30 1 0.831992 0.050484 0.709743 11.00000 0.03288 0.02628 =
0.04260 -0.00260 0.00693 0.01267
AFIX 137
H30A 2 0.808999 0.077558 0.657793 11.00000 -1.50000
H30B 2 0.801615 -0.037641 0.699604 11.00000 -1.50000
H30C 2 0.936143 0.082550 0.729276 11.00000 -1.50000
AFIX 0
C31 1 0.798081 0.061457 0.859855 11.00000 0.04915 0.02638 =
0.03754 0.01119 -0.00095 0.01577
AFIX 137
H31A 2 0.902082 0.099535 0.877774 11.00000 -1.50000
H31B 2 0.774929 -0.026150 0.852401 11.00000 -1.50000
H31C 2 0.746315 0.089054 0.902386 11.00000 -1.50000
AFIX 0
C32 1 0.928068 0.682300 0.616397 11.00000 0.02460 0.02689 =
0.02926 0.00860 0.00543 0.01295
C33 1 0.902033 0.614155 0.536645 11.00000 0.02779 0.02366 =
0.03363 0.00496 0.00197 0.01126
AFIX 43
H33 2 0.868253 0.528857 0.529137 11.00000 -1.20000
AFIX 0
C34 1 0.924742 0.669065 0.466960 11.00000 0.02978 0.03091 =
0.02999 0.00407 0.00079 0.01591
C35 1 0.972365 0.793771 0.480096 11.00000 0.03520 0.03075 =
0.03245 0.01001 0.00516 0.01681
AFIX 43
H35 2 0.988008 0.832852 0.433702 11.00000 -1.20000
AFIX 0
C36 1 0.997732 0.862899 0.559848 11.00000 0.04106 0.02536 =
0.03514 0.00782 0.00521 0.01466
AFIX 43
H36 2 1.029797 0.948185 0.567020 11.00000 -1.20000
AFIX 0
C37 1 0.976730 0.808687 0.628856 11.00000 0.03405 0.02633 =
0.03148 0.00528 0.00522 0.01544
AFIX 43
H37 2 0.994786 0.855806 0.683334 11.00000 -1.20000
AFIX 0
C38 1 0.898725 0.593995 0.381447 11.00000 0.05634 0.03444 =
0.03045 0.00400 -0.00102 0.02314
AFIX 137
H38A 2 0.955999 0.538846 0.381276 11.00000 -1.50000
H38B 2 0.926960 0.646511 0.341058 11.00000 -1.50000
H38C 2 0.796204 0.547539 0.366089 11.00000 -1.50000
AFIX 0
CL1 3 0.589425 0.122558 0.099048 11.00000 0.05049 0.02383 =
0.03672 0.00496 0.00988 0.01752
CL2 3 0.662740 0.312020 0.004250 11.00000 0.04833 0.03725 =
0.03015 0.01026 0.01308 0.01810
CL3 3 0.938820 0.634671 0.986523 11.00000 0.05259 0.02723 =
0.02863 0.00704 0.01085 0.01347
CL4 3 1.018593 0.845528 0.912085 11.00000 0.05825 0.01963 =
0.03774 0.00383 0.01265 0.00782
N1 4 0.638651 0.470493 0.150502 11.00000 0.02519 0.02491 =
0.03298 0.00993 0.00550 0.01038
N2 4 0.636191 0.544414 0.214067 11.00000 0.02457 0.02277 =
0.03352 0.00718 0.00521 0.01079
N3 4 0.937726 0.681979 0.753311 11.00000 0.02897 0.02520 =
0.02987 0.00786 0.00742 0.01141
N4 4 0.903572 0.615426 0.682301 11.00000 0.02527 0.02590 =
0.03115 0.00788 0.00443 0.01156
HKLF 4
REM rev-(IV) in P-1
REM wR2 = 0.1707, GooF = S = 1.041, Restrained GooF = 1.041 for all data
REM R1 = 0.0577 for 6948 Fo > 4sig(Fo) and 0.0598 for all 7515 data
REM 423 parameters refined using 0 restraints
END
WGHT 0.1247 0.6991
REM Highest difference peak 0.930, deepest hole -0.629, 1-sigma level 0.092
Q1 1 0.9957 0.8252 0.8570 11.00000 0.05 0.93
Q2 1 0.5718 0.1035 0.0386 11.00000 0.05 0.74
Q3 1 0.6847 0.3308 0.0671 11.00000 0.05 0.72
;
_shelx_res_checksum 40809
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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
C C1 0.61178(18) 0.35073(16) 0.16342(12) 0.0249(4) Uani d 1 . .
C C2 0.6208(2) 0.27286(17) 0.09726(12) 0.0286(4) Uani d 1 . .
C C3 0.58777(18) 0.31800(15) 0.24597(11) 0.0230(3) Uani d 1 . .
C C4 0.46666(19) 0.32673(16) 0.28085(12) 0.0265(4) Uani d 1 . .
H H4 0.393723 0.347551 0.249429 0.032 Uiso calc 1 . .
C C5 0.45226(19) 0.30530(16) 0.36066(12) 0.0265(4) Uani d 1 . .
H H5 0.369067 0.311600 0.383040 0.032 Uiso calc 1 . .
C C6 0.55770(18) 0.27437(15) 0.40967(11) 0.0239(3) Uani d 1 . .
C C7 0.67636(19) 0.26365(16) 0.37312(12) 0.0255(4) Uani d 1 . .
H H7 0.748785 0.241541 0.403958 0.031 Uiso calc 1 . .
C C8 0.69106(18) 0.28451(16) 0.29288(12) 0.0255(4) Uani d 1 . .
H H8 0.772654 0.275817 0.269671 0.031 Uiso calc 1 . .
C C9 0.5398(2) 0.25476(16) 0.49849(12) 0.0272(4) Uani d 1 . .
C C10 0.5205(2) 0.36724(18) 0.54994(13) 0.0333(4) Uani d 1 . .
H H10A 0.603703 0.437581 0.550108 0.050 Uiso calc 1 . .
H H10B 0.512989 0.355418 0.607413 0.050 Uiso calc 1 . .
H H10C 0.432478 0.380217 0.525009 0.050 Uiso calc 1 . .
C C11 0.4060(2) 0.14560(18) 0.49507(13) 0.0344(4) Uani d 1 . .
H H11A 0.320435 0.160683 0.468623 0.052 Uiso calc 1 . .
H H11B 0.394079 0.132610 0.551906 0.052 Uiso calc 1 . .
H H11C 0.418147 0.073943 0.462518 0.052 Uiso calc 1 . .
C C12 0.6708(2) 0.2312(2) 0.54356(13) 0.0343(4) Uani d 1 . .
H H12A 0.681949 0.157211 0.513836 0.051 Uiso calc 1 . .
H H12B 0.656545 0.222374 0.600823 0.051 Uiso calc 1 . .
H H12C 0.757630 0.298939 0.544841 0.051 Uiso calc 1 . .
C C13 0.67080(18) 0.66543(17) 0.20121(12) 0.0267(4) Uani d 1 . .
C C14 0.67993(19) 0.69894(17) 0.12348(12) 0.0273(4) Uani d 1 . .
H H14 0.659272 0.638881 0.074597 0.033 Uiso calc 1 . .
C C15 0.7192(2) 0.81996(18) 0.11699(13) 0.0300(4) Uani d 1 . .
C C16 0.7485(2) 0.90601(17) 0.18984(13) 0.0313(4) Uani d 1 . .
H H16 0.776188 0.988838 0.186220 0.038 Uiso calc 1 . .
C C17 0.7382(2) 0.87368(18) 0.26740(13) 0.0313(4) Uani d 1 . .
H H17 0.757830 0.933887 0.316095 0.038 Uiso calc 1 . .
C C18 0.69929(19) 0.75318(17) 0.27368(13) 0.0284(4) Uani d 1 . .
H H18 0.691972 0.730266 0.326601 0.034 Uiso calc 1 . .
C C19 0.7313(3) 0.85617(19) 0.03339(14) 0.0372(5) Uani d 1 . .
H H19A 0.681665 0.915895 0.027531 0.056 Uiso calc 1 . .
H H19B 0.686864 0.785258 -0.010902 0.056 Uiso calc 1 . .
H H19C 0.833165 0.891001 0.028971 0.056 Uiso calc 1 . .
C C20 0.91894(19) 0.62019(16) 0.82034(12) 0.0257(4) Uani d 1 . .
C C21 0.9535(2) 0.69058(16) 0.89645(12) 0.0290(4) Uani d 1 . .
C C22 0.87259(19) 0.48653(16) 0.80936(11) 0.0237(3) Uani d 1 . .
C C23 0.72883(19) 0.41702(17) 0.79251(12) 0.0278(4) Uani d 1 . .
H H23 0.656334 0.454890 0.787674 0.033 Uiso calc 1 . .
C C24 0.68937(18) 0.29242(16) 0.78259(12) 0.0261(4) Uani d 1 . .
H H24 0.589993 0.246660 0.771607 0.031 Uiso calc 1 . .
C C25 0.79213(18) 0.23299(15) 0.78837(11) 0.0228(3) Uani d 1 . .
C C26 0.93658(19) 0.30439(17) 0.80626(12) 0.0286(4) Uani d 1 . .
H H26 1.009196 0.266638 0.811020 0.034 Uiso calc 1 . .
C C27 0.97708(19) 0.42862(17) 0.81727(13) 0.0292(4) Uani d 1 . .
H H27 1.076283 0.474732 0.830261 0.035 Uiso calc 1 . .
C C28 0.75234(19) 0.09595(16) 0.77649(11) 0.0253(4) Uani d 1 . .
C C29 0.5908(2) 0.03328(16) 0.74827(13) 0.0306(4) Uani d 1 . .
H H29A 0.537672 0.059455 0.790546 0.046 Uiso calc 1 . .
H H29B 0.570431 -0.054050 0.741081 0.046 Uiso calc 1 . .
H H29C 0.560719 0.054255 0.695097 0.046 Uiso calc 1 . .
C C30 0.8320(2) 0.05048(18) 0.70974(14) 0.0341(4) Uani d 1 . .
H H30A 0.808999 0.077558 0.657793 0.051 Uiso calc 1 . .
H H30B 0.801615 -0.037641 0.699604 0.051 Uiso calc 1 . .
H H30C 0.936143 0.082550 0.729276 0.051 Uiso calc 1 . .
C C31 0.7981(2) 0.06146(18) 0.85985(14) 0.0369(5) Uani d 1 . .
H H31A 0.902082 0.099535 0.877774 0.055 Uiso calc 1 . .
H H31B 0.774929 -0.026150 0.852401 0.055 Uiso calc 1 . .
H H31C 0.746315 0.089054 0.902386 0.055 Uiso calc 1 . .
C C32 0.92807(19) 0.68230(17) 0.61640(12) 0.0254(4) Uani d 1 . .
C C33 0.90203(19) 0.61415(17) 0.53664(12) 0.0279(4) Uani d 1 . .
H H33 0.868253 0.528857 0.529137 0.034 Uiso calc 1 . .
C C34 0.9247(2) 0.66907(18) 0.46696(12) 0.0293(4) Uani d 1 . .
C C35 0.9724(2) 0.79377(18) 0.48010(13) 0.0310(4) Uani d 1 . .
H H35 0.988008 0.832852 0.433702 0.037 Uiso calc 1 . .
C C36 0.9977(2) 0.86290(18) 0.55985(13) 0.0328(4) Uani d 1 . .
H H36 1.029797 0.948185 0.567020 0.039 Uiso calc 1 . .
C C37 0.9767(2) 0.80869(17) 0.62886(12) 0.0293(4) Uani d 1 . .
H H37 0.994786 0.855806 0.683334 0.035 Uiso calc 1 . .
C C38 0.8987(3) 0.5940(2) 0.38145(13) 0.0393(5) Uani d 1 . .
H H38A 0.955999 0.538846 0.381276 0.059 Uiso calc 1 . .
H H38B 0.926960 0.646511 0.341058 0.059 Uiso calc 1 . .
H H38C 0.796204 0.547539 0.366089 0.059 Uiso calc 1 . .
Cl Cl1 0.58942(6) 0.12256(4) 0.09905(3) 0.03558(15) Uani d 1 . .
Cl Cl2 0.66274(6) 0.31202(5) 0.00425(3) 0.03661(15) Uani d 1 . .
Cl Cl3 0.93882(6) 0.63467(4) 0.98652(3) 0.03543(15) Uani d 1 . .
Cl Cl4 1.01859(6) 0.84553(4) 0.91208(3) 0.03931(16) Uani d 1 . .
N N1 0.63865(16) 0.47049(14) 0.15050(10) 0.0266(3) Uani d 1 . .
N N2 0.63619(16) 0.54441(14) 0.21407(10) 0.0260(3) Uani d 1 . .
N N3 0.93773(17) 0.68198(14) 0.75331(10) 0.0269(3) Uani d 1 . .
N N4 0.90357(16) 0.61543(14) 0.68230(10) 0.0264(3) Uani d 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
C1 0.0242(8) 0.0224(8) 0.0308(9) 0.0099(6) 0.0048(6) 0.0082(7)
C2 0.0314(9) 0.0264(9) 0.0314(9) 0.0123(7) 0.0071(7) 0.0083(7)
C3 0.0257(8) 0.0165(7) 0.0286(9) 0.0091(6) 0.0043(6) 0.0050(6)
C4 0.0261(8) 0.0235(9) 0.0346(9) 0.0135(7) 0.0045(7) 0.0085(7)
C5 0.0254(8) 0.0246(9) 0.0339(10) 0.0126(7) 0.0073(7) 0.0075(7)
C6 0.0260(8) 0.0180(8) 0.0289(9) 0.0088(6) 0.0043(7) 0.0047(6)
C7 0.0256(8) 0.0229(8) 0.0308(9) 0.0113(6) 0.0035(7) 0.0075(7)
C8 0.0232(8) 0.0231(8) 0.0339(9) 0.0116(6) 0.0058(7) 0.0067(7)
C9 0.0302(9) 0.0251(9) 0.0286(9) 0.0109(7) 0.0061(7) 0.0065(7)
C10 0.0399(10) 0.0312(10) 0.0331(10) 0.0164(8) 0.0101(8) 0.0048(8)
C11 0.0365(10) 0.0300(10) 0.0355(10) 0.0056(8) 0.0084(8) 0.0102(8)
C12 0.0386(10) 0.0387(11) 0.0311(10) 0.0184(8) 0.0056(8) 0.0107(8)
C13 0.0223(8) 0.0256(9) 0.0354(10) 0.0103(7) 0.0055(7) 0.0093(7)
C14 0.0268(8) 0.0248(9) 0.0329(9) 0.0121(7) 0.0042(7) 0.0057(7)
C15 0.0276(8) 0.0309(10) 0.0346(10) 0.0117(7) 0.0048(7) 0.0109(8)
C16 0.0284(9) 0.0236(9) 0.0430(11) 0.0100(7) 0.0040(8) 0.0075(8)
C17 0.0306(9) 0.0262(9) 0.0367(10) 0.0113(7) 0.0027(7) 0.0013(7)
C18 0.0267(8) 0.0266(9) 0.0344(10) 0.0118(7) 0.0044(7) 0.0064(7)
C19 0.0501(12) 0.0270(10) 0.0386(11) 0.0146(9) 0.0089(9) 0.0129(8)
C20 0.0255(8) 0.0235(9) 0.0303(9) 0.0093(7) 0.0070(7) 0.0070(7)
C21 0.0361(9) 0.0206(8) 0.0327(10) 0.0097(7) 0.0094(7) 0.0082(7)
C22 0.0280(8) 0.0214(8) 0.0237(8) 0.0101(7) 0.0059(6) 0.0048(6)
C23 0.0270(8) 0.0233(9) 0.0364(10) 0.0137(7) 0.0045(7) 0.0048(7)
C24 0.0214(8) 0.0232(9) 0.0344(9) 0.0086(6) 0.0033(7) 0.0053(7)
C25 0.0269(8) 0.0221(8) 0.0224(8) 0.0117(7) 0.0042(6) 0.0048(6)
C26 0.0254(8) 0.0271(9) 0.0371(10) 0.0145(7) 0.0039(7) 0.0056(7)
C27 0.0217(8) 0.0260(9) 0.0398(10) 0.0076(7) 0.0048(7) 0.0059(7)
C28 0.0287(8) 0.0212(8) 0.0287(9) 0.0120(7) 0.0035(7) 0.0052(6)
C29 0.0303(9) 0.0197(8) 0.0417(11) 0.0071(7) 0.0063(8) 0.0059(7)
C30 0.0329(9) 0.0263(9) 0.0426(11) 0.0127(7) 0.0069(8) -0.0026(8)
C31 0.0492(12) 0.0264(10) 0.0375(11) 0.0158(8) -0.0009(9) 0.0112(8)
C32 0.0246(8) 0.0269(9) 0.0293(9) 0.0130(7) 0.0054(7) 0.0086(7)
C33 0.0278(8) 0.0237(9) 0.0336(10) 0.0113(7) 0.0020(7) 0.0050(7)
C34 0.0298(9) 0.0309(10) 0.0300(9) 0.0159(7) 0.0008(7) 0.0041(7)
C35 0.0352(9) 0.0308(10) 0.0324(10) 0.0168(8) 0.0052(7) 0.0100(7)
C36 0.0411(10) 0.0254(9) 0.0351(10) 0.0147(8) 0.0052(8) 0.0078(8)
C37 0.0340(9) 0.0263(9) 0.0315(9) 0.0154(7) 0.0052(7) 0.0053(7)
C38 0.0563(13) 0.0344(11) 0.0305(10) 0.0231(10) -0.0010(9) 0.0040(8)
Cl1 0.0505(3) 0.0238(3) 0.0367(3) 0.0175(2) 0.0099(2) 0.00496(19)
Cl2 0.0483(3) 0.0372(3) 0.0302(3) 0.0181(2) 0.0131(2) 0.01026(19)
Cl3 0.0526(3) 0.0272(3) 0.0286(3) 0.0135(2) 0.0108(2) 0.00704(18)
Cl4 0.0583(3) 0.0196(2) 0.0377(3) 0.0078(2) 0.0127(2) 0.00383(18)
N1 0.0252(7) 0.0249(8) 0.0330(8) 0.0104(6) 0.0055(6) 0.0099(6)
N2 0.0246(7) 0.0228(7) 0.0335(8) 0.0108(6) 0.0052(6) 0.0072(6)
N3 0.0290(7) 0.0252(8) 0.0299(8) 0.0114(6) 0.0074(6) 0.0079(6)
N4 0.0253(7) 0.0259(8) 0.0311(8) 0.0116(6) 0.0044(6) 0.0079(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
C2 C1 N1 . . 114.51(16) ?
C2 C1 C3 . . 123.57(16) ?
N1 C1 C3 . . 121.73(16) ?
C1 C2 Cl2 . . 124.11(15) ?
C1 C2 Cl1 . . 122.10(15) ?
Cl2 C2 Cl1 . . 113.79(11) ?
C8 C3 C4 . . 118.29(17) ?
C8 C3 C1 . . 120.08(15) ?
C4 C3 C1 . . 121.52(15) ?
C5 C4 C3 . . 120.57(16) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
C4 C5 C6 . . 121.76(16) ?
C4 C5 H5 . . 119.1 ?
C6 C5 H5 . . 119.1 ?
C7 C6 C5 . . 116.83(16) ?
C7 C6 C9 . . 123.00(15) ?
C5 C6 C9 . . 120.17(16) ?
C8 C7 C6 . . 121.65(16) ?
C8 C7 H7 . . 119.2 ?
C6 C7 H7 . . 119.2 ?
C7 C8 C3 . . 120.87(16) ?
C7 C8 H8 . . 119.6 ?
C3 C8 H8 . . 119.6 ?
C6 C9 C12 . . 112.17(15) ?
C6 C9 C11 . . 109.16(15) ?
C12 C9 C11 . . 108.39(16) ?
C6 C9 C10 . . 109.85(15) ?
C12 C9 C10 . . 107.88(16) ?
C11 C9 C10 . . 109.34(16) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C9 C11 H11A . . 109.5 ?
C9 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C9 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C9 C12 H12A . . 109.5 ?
C9 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C9 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C14 C13 C18 . . 120.31(17) ?
C14 C13 N2 . . 124.27(17) ?
C18 C13 N2 . . 115.41(17) ?
C15 C14 C13 . . 120.41(18) ?
C15 C14 H14 . . 119.8 ?
C13 C14 H14 . . 119.8 ?
C14 C15 C16 . . 118.46(18) ?
C14 C15 C19 . . 120.42(18) ?
C16 C15 C19 . . 121.12(18) ?
C17 C16 C15 . . 121.63(18) ?
C17 C16 H16 . . 119.2 ?
C15 C16 H16 . . 119.2 ?
C16 C17 C18 . . 119.78(18) ?
C16 C17 H17 . . 120.1 ?
C18 C17 H17 . . 120.1 ?
C17 C18 C13 . . 119.40(18) ?
C17 C18 H18 . . 120.3 ?
C13 C18 H18 . . 120.3 ?
C15 C19 H19A . . 109.5 ?
C15 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C15 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C21 C20 N3 . . 115.13(16) ?
C21 C20 C22 . . 121.64(16) ?
N3 C20 C22 . . 123.14(16) ?
C20 C21 Cl3 . . 123.03(15) ?
C20 C21 Cl4 . . 123.05(15) ?
Cl3 C21 Cl4 . . 113.91(11) ?
C23 C22 C27 . . 118.47(16) ?
C23 C22 C20 . . 122.24(16) ?
C27 C22 C20 . . 119.28(16) ?
C22 C23 C24 . . 120.73(16) ?
C22 C23 H23 . . 119.6 ?
C24 C23 H23 . . 119.6 ?
C23 C24 C25 . . 121.58(16) ?
C23 C24 H24 . . 119.2 ?
C25 C24 H24 . . 119.2 ?
C24 C25 C26 . . 117.00(16) ?
C24 C25 C28 . . 122.87(15) ?
C26 C25 C28 . . 120.13(15) ?
C27 C26 C25 . . 121.91(16) ?
C27 C26 H26 . . 119.0 ?
C25 C26 H26 . . 119.0 ?
C26 C27 C22 . . 120.28(16) ?
C26 C27 H27 . . 119.9 ?
C22 C27 H27 . . 119.9 ?
C29 C28 C25 . . 112.29(14) ?
C29 C28 C30 . . 107.92(15) ?
C25 C28 C30 . . 109.58(15) ?
C29 C28 C31 . . 108.82(16) ?
C25 C28 C31 . . 109.01(15) ?
C30 C28 C31 . . 109.17(16) ?
C28 C29 H29A . . 109.5 ?
C28 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C28 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 109.5 ?
C28 C30 H30A . . 109.5 ?
C28 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C28 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C28 C31 H31A . . 109.5 ?
C28 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C28 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C33 C32 C37 . . 120.41(17) ?
C33 C32 N4 . . 115.61(16) ?
C37 C32 N4 . . 123.98(17) ?
C32 C33 C34 . . 121.09(17) ?
C32 C33 H33 . . 119.5 ?
C34 C33 H33 . . 119.5 ?
C35 C34 C33 . . 117.91(18) ?
C35 C34 C38 . . 121.73(18) ?
C33 C34 C38 . . 120.36(18) ?
C34 C35 C36 . . 121.39(18) ?
C34 C35 H35 . . 119.3 ?
C36 C35 H35 . . 119.3 ?
C37 C36 C35 . . 120.73(18) ?
C37 C36 H36 . . 119.6 ?
C35 C36 H36 . . 119.6 ?
C36 C37 C32 . . 118.46(18) ?
C36 C37 H37 . . 120.8 ?
C32 C37 H37 . . 120.8 ?
C34 C38 H38A . . 109.5 ?
C34 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C34 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
N2 N1 C1 . . 114.26(15) ?
N1 N2 C13 . . 113.47(16) ?
N4 N3 C20 . . 114.67(16) ?
N3 N4 C32 . . 112.53(15) ?
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
C1 C2 . 1.346(3) ?
C1 N1 . 1.416(2) ?
C1 C3 . 1.485(2) ?
C2 Cl2 . 1.715(2) ?
C2 Cl1 . 1.7193(19) ?
C3 C8 . 1.392(2) ?
C3 C4 . 1.400(2) ?
C4 C5 . 1.383(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.409(2) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.398(2) ?
C6 C9 . 1.528(2) ?
C7 C8 . 1.389(3) ?
C7 H7 . 0.9500 ?
C8 H8 . 0.9500 ?
C9 C12 . 1.533(3) ?
C9 C11 . 1.538(3) ?
C9 C10 . 1.542(3) ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 C14 . 1.393(3) ?
C13 C18 . 1.402(3) ?
C13 N2 . 1.425(2) ?
C14 C15 . 1.393(3) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.395(3) ?
C15 C19 . 1.501(3) ?
C16 C17 . 1.386(3) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.386(3) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 C21 . 1.344(3) ?
C20 N3 . 1.406(2) ?
C20 C22 . 1.489(2) ?
C21 Cl3 . 1.7074(19) ?
C21 Cl4 . 1.7252(19) ?
C22 C23 . 1.384(3) ?
C22 C27 . 1.399(2) ?
C23 C24 . 1.390(3) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.394(2) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.396(3) ?
C25 C28 . 1.530(2) ?
C26 C27 . 1.384(3) ?
C26 H26 . 0.9500 ?
C27 H27 . 0.9500 ?
C28 C29 . 1.528(2) ?
C28 C30 . 1.537(3) ?
C28 C31 . 1.541(3) ?
C29 H29A . 0.9800 ?
C29 H29B . 0.9800 ?
C29 H29C . 0.9800 ?
C30 H30A . 0.9800 ?
C30 H30B . 0.9800 ?
C30 H30C . 0.9800 ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 C33 . 1.387(3) ?
C32 C37 . 1.406(3) ?
C32 N4 . 1.430(2) ?
C33 C34 . 1.402(3) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.387(3) ?
C34 C38 . 1.499(3) ?
C35 C36 . 1.392(3) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.385(3) ?
C36 H36 . 0.9500 ?
C37 H37 . 0.9500 ?
C38 H38A . 0.9800 ?
C38 H38B . 0.9800 ?
C38 H38C . 0.9800 ?
N1 N2 . 1.267(2) ?
N3 N4 . 1.257(2) ?
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
C7 H7 Cg4 2_766 0.95 2.91 3.768(2) 151 yes
C24 H24 Cg2 2_666 0.95 2.97 3.824(2) 150 yes
C29 H29B Cg1 2_656 0.98 2.78 3.706(2) 157 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
N1 C1 C2 Cl2 . . . . 0.6(2) ?
C3 C1 C2 Cl2 . . . . -174.56(13) ?
N1 C1 C2 Cl1 . . . . -178.98(13) ?
C3 C1 C2 Cl1 . . . . 5.9(3) ?
C2 C1 C3 C8 . . . . 64.6(2) ?
N1 C1 C3 C8 . . . . -110.21(19) ?
C2 C1 C3 C4 . . . . -119.3(2) ?
N1 C1 C3 C4 . . . . 65.9(2) ?
C8 C3 C4 C5 . . . . 1.5(3) ?
C1 C3 C4 C5 . . . . -174.67(16) ?
C3 C4 C5 C6 . . . . 0.1(3) ?
C4 C5 C6 C7 . . . . -1.4(3) ?
C4 C5 C6 C9 . . . . 178.32(16) ?
C5 C6 C7 C8 . . . . 1.1(3) ?
C9 C6 C7 C8 . . . . -178.62(16) ?
C6 C7 C8 C3 . . . . 0.5(3) ?
C4 C3 C8 C7 . . . . -1.8(3) ?
C1 C3 C8 C7 . . . . 174.42(16) ?
C7 C6 C9 C12 . . . . 4.0(2) ?
C5 C6 C9 C12 . . . . -175.72(17) ?
C7 C6 C9 C11 . . . . -116.16(19) ?
C5 C6 C9 C11 . . . . 64.1(2) ?
C7 C6 C9 C10 . . . . 123.96(18) ?
C5 C6 C9 C10 . . . . -55.7(2) ?
C18 C13 C14 C15 . . . . 0.8(3) ?
N2 C13 C14 C15 . . . . -177.87(16) ?
C13 C14 C15 C16 . . . . -0.2(3) ?
C13 C14 C15 C19 . . . . 179.04(17) ?
C14 C15 C16 C17 . . . . -0.6(3) ?
C19 C15 C16 C17 . . . . -179.74(18) ?
C15 C16 C17 C18 . . . . 0.6(3) ?
C16 C17 C18 C13 . . . . 0.0(3) ?
C14 C13 C18 C17 . . . . -0.7(3) ?
N2 C13 C18 C17 . . . . 178.04(16) ?
N3 C20 C21 Cl3 . . . . 179.92(13) ?
C22 C20 C21 Cl3 . . . . -3.5(3) ?
N3 C20 C21 Cl4 . . . . -0.8(2) ?
C22 C20 C21 Cl4 . . . . 175.73(13) ?
C21 C20 C22 C23 . . . . 97.6(2) ?
N3 C20 C22 C23 . . . . -86.1(2) ?
C21 C20 C22 C27 . . . . -81.6(2) ?
N3 C20 C22 C27 . . . . 94.7(2) ?
C27 C22 C23 C24 . . . . -0.8(3) ?
C20 C22 C23 C24 . . . . 179.97(17) ?
C22 C23 C24 C25 . . . . -0.6(3) ?
C23 C24 C25 C26 . . . . 1.3(3) ?
C23 C24 C25 C28 . . . . -179.07(17) ?
C24 C25 C26 C27 . . . . -0.5(3) ?
C28 C25 C26 C27 . . . . 179.86(17) ?
C25 C26 C27 C22 . . . . -1.0(3) ?
C23 C22 C27 C26 . . . . 1.6(3) ?
C20 C22 C27 C26 . . . . -179.16(17) ?
C24 C25 C28 C29 . . . . 6.5(2) ?
C26 C25 C28 C29 . . . . -173.87(17) ?
C24 C25 C28 C30 . . . . 126.39(19) ?
C26 C25 C28 C30 . . . . -54.0(2) ?
C24 C25 C28 C31 . . . . -114.2(2) ?
C26 C25 C28 C31 . . . . 65.5(2) ?
C37 C32 C33 C34 . . . . 0.6(3) ?
N4 C32 C33 C34 . . . . -178.73(16) ?
C32 C33 C34 C35 . . . . -0.8(3) ?
C32 C33 C34 C38 . . . . 178.83(18) ?
C33 C34 C35 C36 . . . . 0.3(3) ?
C38 C34 C35 C36 . . . . -179.32(19) ?
C34 C35 C36 C37 . . . . 0.4(3) ?
C35 C36 C37 C32 . . . . -0.5(3) ?
C33 C32 C37 C36 . . . . 0.0(3) ?
N4 C32 C37 C36 . . . . 179.35(17) ?
C2 C1 N1 N2 . . . . -177.09(16) ?
C3 C1 N1 N2 . . . . -1.8(2) ?
C1 N1 N2 C13 . . . . 176.92(14) ?
C14 C13 N2 N1 . . . . 11.6(2) ?
C18 C13 N2 N1 . . . . -167.08(15) ?
C21 C20 N3 N4 . . . . -179.22(16) ?
C22 C20 N3 N4 . . . . 4.3(2) ?
C20 N3 N4 C32 . . . . -178.50(14) ?
C33 C32 N4 N3 . . . . 175.76(15) ?
C37 C32 N4 N3 . . . . -3.6(2) ?
_cod_database_fobs_code 2022793