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#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/04/7050425.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7050425
loop_
_publ_author_name
'Chowdhury, Shubhamoy'
'Iveson, Peter B.'
'Drew, Michael G. B.'
'Tocher, Derek A.'
'Datta, Dipankar'
_publ_section_title
;
 A novel copper(i) complex that is a monomeric single helix in solid
 state but a dimeric double helix in solution
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              193
_journal_paper_doi               10.1039/b207057j
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C28.5 H25 Cl2 Cu N6 O4'
_chemical_formula_weight         649.65
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.32(3)
_cell_length_b                   20.70(3)
_cell_length_c                   18.71(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5899(17)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1648
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10667
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_type   'DIFABS (Walker and Stuart,1983)'
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2664
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         10667
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.2344
_refine_ls_R_factor_gt           0.0907
_refine_ls_shift/su_max          0.257
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w=1/[\s^2^(Fo^2^)+(0.1147P)^2^+0.0000P] where 
P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_gt          0.1916
_refine_ls_wR_factor_ref         0.2517
_reflns_number_gt                4361
_reflns_number_total             10667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207057j.txt
_cod_data_source_block           1
_cod_original_cell_volume        5900(15)
_cod_original_sg_symbol_H-M      P21/a
_cod_original_formula_sum        'C28.5 H25 Cl2 Cu N6 O4 '
_cod_database_code               7050425
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.20716(7) 0.65630(5) 0.28058(6) 0.0592(4) Uani 1 d . . .
C1A C 0.3558(7) 0.5826(5) 0.4707(7) 0.104(4) Uani 1 d . . .
H1A1 H 0.4136 0.5953 0.4609 0.125 Uiso 1 calc R . .
H1A2 H 0.3546 0.5369 0.4788 0.125 Uiso 1 calc R . .
H1A3 H 0.3408 0.6049 0.5126 0.125 Uiso 1 calc R . .
C2A C 0.2921(5) 0.5993(4) 0.4088(5) 0.051(2) Uani 1 d . . .
N3A N 0.2907(4) 0.6558(3) 0.3779(4) 0.0467(17) Uani 1 d . . .
N4A N 0.3531(4) 0.7004(3) 0.3996(4) 0.0536(19) Uani 1 d . . .
C5A C 0.3279(5) 0.7579(4) 0.4151(4) 0.0420(19) Uani 1 d . . .
C6A C 0.2357(5) 0.7798(3) 0.4158(5) 0.042(2) Uani 1 d . . .
N7A N 0.1769(4) 0.7817(3) 0.3608(4) 0.0474(17) Uani 1 d . . .
N8A N 0.1987(4) 0.7545(3) 0.2979(4) 0.0468(17) Uani 1 d . . .
C9A C 0.2174(5) 0.7905(4) 0.2440(5) 0.045(2) Uani 1 d . . .
C10A C 0.2226(7) 0.8624(4) 0.2484(6) 0.082(3) Uani 1 d . . .
H10A H 0.2020 0.8767 0.2924 0.098 Uiso 1 calc R . .
H10B H 0.1868 0.8810 0.2083 0.098 Uiso 1 calc R . .
H10C H 0.2824 0.8758 0.2472 0.098 Uiso 1 calc R . .
C91A C 0.2326(5) 0.7548(4) 0.1778(5) 0.050(2) Uani 1 d . . .
C96A C 0.2507(5) 0.7849(4) 0.1156(5) 0.055(2) Uani 1 d . . .
H96A H 0.2554 0.8296 0.1137 0.066 Uiso 1 calc R . .
C95A C 0.2616(6) 0.7477(5) 0.0559(6) 0.072(3) Uani 1 d . . .
H95A H 0.2730 0.7679 0.0136 0.087 Uiso 1 calc R . .
C94A C 0.2561(6) 0.6823(5) 0.0579(6) 0.072(3) Uani 1 d . . .
H94A H 0.2626 0.6570 0.0178 0.086 Uiso 1 calc R . .
C93A C 0.2399(5) 0.6551(5) 0.1241(6) 0.068(3) Uani 1 d . . .
H93A H 0.2358 0.6104 0.1269 0.082 Uiso 1 calc R . .
N92A N 0.2303(4) 0.6894(3) 0.1833(4) 0.0544(19) Uani 1 d . . .
C21A C 0.2246(5) 0.5527(4) 0.3782(5) 0.049(2) Uani 1 d . . .
C26A C 0.2148(6) 0.4929(4) 0.4074(5) 0.065(3) Uani 1 d . . .
H26A H 0.2530 0.4796 0.4467 0.078 Uiso 1 calc R . .
C25A C 0.1473(7) 0.4513(5) 0.3786(7) 0.085(3) Uani 1 d . . .
H25A H 0.1392 0.4109 0.3986 0.102 Uiso 1 calc R . .
C24A C 0.0939(7) 0.4729(5) 0.3197(6) 0.075(3) Uani 1 d . . .
H24A H 0.0479 0.4470 0.2998 0.091 Uiso 1 calc R . .
C23A C 0.1078(6) 0.5328(4) 0.2896(6) 0.066(3) Uani 1 d . . .
H23A H 0.0724 0.5461 0.2488 0.080 Uiso 1 calc R . .
N22A N 0.1734(4) 0.5725(3) 0.3196(4) 0.0509(18) Uani 1 d . . .
C51A C 0.3977(5) 0.8060(4) 0.4320(5) 0.049(2) Uani 1 d . . .
C52A C 0.4867(5) 0.7872(4) 0.4474(5) 0.057(2) Uani 1 d . . .
H52A H 0.5017 0.7436 0.4479 0.069 Uiso 1 calc R . .
C53A C 0.5526(6) 0.8343(5) 0.4618(6) 0.085(3) Uani 1 d . . .
H53A H 0.6106 0.8214 0.4730 0.102 Uiso 1 calc R . .
C54A C 0.5325(6) 0.8985(5) 0.4594(6) 0.078(3) Uani 1 d . . .
H54A H 0.5765 0.9293 0.4686 0.094 Uiso 1 calc R . .
C55A C 0.4479(7) 0.9170(5) 0.4435(6) 0.084(3) Uani 1 d . . .
H55A H 0.4340 0.9608 0.4428 0.101 Uiso 1 calc R . .
C56A C 0.3813(5) 0.8716(4) 0.4282(6) 0.071(3) Uani 1 d . . .
H56A H 0.3243 0.8858 0.4150 0.085 Uiso 1 calc R . .
C61A C 0.2080(4) 0.8054(4) 0.4826(5) 0.045(2) Uani 1 d . . .
C62A C 0.1379(5) 0.8502(4) 0.4831(5) 0.054(2) Uani 1 d . . .
H62A H 0.1093 0.8651 0.4399 0.065 Uiso 1 calc R . .
C63A C 0.1114(6) 0.8722(4) 0.5485(7) 0.075(3) Uani 1 d . . .
H63A H 0.0664 0.9023 0.5483 0.090 Uiso 1 calc R . .
C64A C 0.1514(7) 0.8494(5) 0.6123(7) 0.078(3) Uani 1 d . . .
H64A H 0.1326 0.8638 0.6552 0.094 Uiso 1 calc R . .
C65A C 0.2180(6) 0.8061(5) 0.6140(6) 0.077(3) Uani 1 d . . .
H65A H 0.2452 0.7918 0.6579 0.092 Uiso 1 calc R . .
C66A C 0.2462(6) 0.7828(4) 0.5497(6) 0.064(3) Uani 1 d . . .
H66A H 0.2906 0.7520 0.5516 0.077 Uiso 1 calc R . .
Cu2 Cu 0.52610(7) 0.67867(5) 1.03190(7) 0.0591(4) Uani 1 d . . .
C1B C 0.3890(6) 0.5962(5) 0.8384(6) 0.079(3) Uani 1 d . . .
H1B1 H 0.3661 0.5535 0.8440 0.095 Uiso 1 calc R . .
H1B2 H 0.4234 0.5968 0.7984 0.095 Uiso 1 calc R . .
H1B3 H 0.3413 0.6262 0.8298 0.095 Uiso 1 calc R . .
C2B C 0.4451(5) 0.6149(4) 0.9050(5) 0.045(2) Uani 1 d . . .
N3B N 0.4367(4) 0.6679(3) 0.9378(4) 0.0481(17) Uani 1 d . . .
N4B N 0.3702(4) 0.7106(3) 0.9141(4) 0.0464(17) Uani 1 d . . .
C5B C 0.3938(4) 0.7659(4) 0.8896(4) 0.042(2) Uani 1 d . . .
C6B C 0.4888(5) 0.7834(3) 0.8780(5) 0.047(2) Uani 1 d . . .
N7B N 0.5496(4) 0.7909(3) 0.9305(4) 0.0513(18) Uani 1 d . . .
N8B N 0.5324(4) 0.7746(3) 0.9973(4) 0.0470(17) Uani 1 d . . .
C9B C 0.5204(5) 0.8173(4) 1.0456(5) 0.048(2) Uani 1 d . . .
C10B C 0.5190(6) 0.8883(4) 1.0306(5) 0.073(3) Uani 1 d . . .
H10D H 0.5490 0.8967 0.9891 0.088 Uiso 1 calc R . .
H10E H 0.5479 0.9108 1.0713 0.088 Uiso 1 calc R . .
H10F H 0.4593 0.9028 1.0218 0.088 Uiso 1 calc R . .
N92B N 0.5051(4) 0.7250(3) 1.1220(4) 0.0526(18) Uani 1 d . . .
C93B C 0.4881(5) 0.6986(5) 1.1836(6) 0.067(3) Uani 1 d . . .
H93B H 0.4854 0.6538 1.1868 0.080 Uiso 1 calc R . .
C94B C 0.4740(6) 0.7357(6) 1.2441(6) 0.078(3) Uani 1 d . . .
H94B H 0.4643 0.7161 1.2873 0.094 Uiso 1 calc R . .
C95B C 0.4749(6) 0.8005(5) 1.2376(6) 0.067(3) Uani 1 d . . .
H95B H 0.4661 0.8259 1.2772 0.081 Uiso 1 calc R . .
C96B C 0.4885(5) 0.8302(4) 1.1739(5) 0.059(2) Uani 1 d . . .
H96B H 0.4864 0.8749 1.1693 0.071 Uiso 1 calc R . .
C91B C 0.5053(5) 0.7908(4) 1.1164(5) 0.047(2) Uani 1 d . . .
C21B C 0.5182(5) 0.5730(3) 0.9359(5) 0.047(2) Uani 1 d . . .
N22B N 0.5696(4) 0.5963(3) 0.9930(4) 0.0530(19) Uani 1 d . . .
C23B C 0.6392(6) 0.5622(4) 1.0213(6) 0.064(3) Uani 1 d . . .
H23B H 0.6733 0.5783 1.0614 0.077 Uiso 1 calc R . .
C24B C 0.6619(6) 0.5034(4) 0.9926(6) 0.066(3) Uani 1 d . . .
H24B H 0.7120 0.4813 1.0117 0.079 Uiso 1 calc R . .
C25B C 0.6087(6) 0.4786(4) 0.9353(6) 0.064(3) Uani 1 d . . .
H25B H 0.6216 0.4383 0.9169 0.077 Uiso 1 calc R . .
C26B C 0.5353(5) 0.5127(4) 0.9040(5) 0.055(2) Uani 1 d . . .
H26B H 0.4999 0.4968 0.8644 0.066 Uiso 1 calc R . .
C51B C 0.3272(5) 0.8138(4) 0.8655(4) 0.048(2) Uani 1 d . . .
C52B C 0.3477(6) 0.8784(4) 0.8567(5) 0.064(3) Uani 1 d . . .
H52B H 0.4054 0.8921 0.8673 0.077 Uiso 1 calc R . .
C53B C 0.2833(7) 0.9231(5) 0.8322(6) 0.077(3) Uani 1 d . . .
H53B H 0.2978 0.9662 0.8258 0.092 Uiso 1 calc R . .
C55B C 0.1747(6) 0.8408(6) 0.8271(6) 0.080(3) Uani 1 d . . .
H55B H 0.1162 0.8283 0.8180 0.096 Uiso 1 calc R . .
C54B C 0.1975(7) 0.9023(5) 0.8175(6) 0.082(3) Uani 1 d . . .
H54B H 0.1545 0.9319 0.8005 0.098 Uiso 1 calc R . .
C56B C 0.2385(5) 0.7954(4) 0.8508(5) 0.060(2) Uani 1 d . . .
H56B H 0.2224 0.7526 0.8569 0.072 Uiso 1 calc R . .
C61B C 0.5077(5) 0.7953(4) 0.8030(5) 0.050(2) Uani 1 d . . .
C62B C 0.4609(6) 0.7656(5) 0.7468(6) 0.073(3) Uani 1 d . . .
H62B H 0.4146 0.7384 0.7550 0.087 Uiso 1 calc R . .
C63B C 0.4813(8) 0.7754(6) 0.6769(6) 0.092(3) Uani 1 d . . .
H63B H 0.4475 0.7567 0.6381 0.111 Uiso 1 calc R . .
C64B C 0.5524(9) 0.8132(6) 0.6665(7) 0.097(4) Uani 1 d . . .
H64B H 0.5687 0.8180 0.6203 0.117 Uiso 1 calc R . .
C65B C 0.5980(8) 0.8429(6) 0.7201(8) 0.092(4) Uani 1 d . . .
H65B H 0.6429 0.8711 0.7113 0.110 Uiso 1 calc R . .
C66B C 0.5788(6) 0.8320(4) 0.7913(6) 0.070(3) Uani 1 d . . .
H66B H 0.6143 0.8496 0.8298 0.084 Uiso 1 calc R . .
Cl4 Cl 0.4793(2) 0.53217(16) 1.3002(2) 0.1073(11) Uani 0.547(10) d PD A 1
O43 O 0.5118(10) 0.5349(9) 1.3765(7) 0.143(2) Uiso 0.547(10) d PD A 1
O44 O 0.4790(11) 0.4581(6) 1.2864(10) 0.143(2) Uiso 0.547(10) d PD A 1
O41 O 0.3950(9) 0.5566(8) 1.2783(10) 0.143(2) Uiso 0.547(10) d PD A 1
O42 O 0.5453(11) 0.5539(8) 1.2548(10) 0.143(2) Uiso 0.547(10) d PD A 1
Cl6 Cl 0.4793(2) 0.53217(16) 1.3002(2) 0.1073(11) Uani 0.453(10) d PD A 2
O61 O 0.4963(12) 0.5916(8) 1.3437(10) 0.143(2) Uiso 0.453(10) d PD A 2
O62 O 0.4657(13) 0.4754(8) 1.3335(11) 0.143(2) Uiso 0.453(10) d PD A 2
O63 O 0.3995(11) 0.5520(10) 1.2452(10) 0.143(2) Uiso 0.453(10) d PD A 2
O64 O 0.5509(12) 0.5305(10) 1.2524(11) 0.143(2) Uiso 0.453(10) d PD A 2
Cl5 Cl -0.13619(15) 0.50307(12) 0.14501(17) 0.0804(8) Uani 0.368(7) d PD B 1
O51 O -0.2029(10) 0.4546(8) 0.1421(12) 0.1022(16) Uiso 0.368(7) d PD B 1
O53 O -0.0517(10) 0.4825(9) 0.1221(11) 0.1022(16) Uiso 0.368(7) d PD B 1
O54 O -0.166(2) 0.5614(9) 0.1063(14) 0.1022(16) Uiso 0.368(7) d PD B 1
O52 O -0.1149(12) 0.5217(9) 0.2245(8) 0.1022(16) Uiso 0.368(7) d PD B 1
Cl7 Cl -0.13619(15) 0.50307(12) 0.14501(17) 0.0804(8) Uani 0.632(7) d PD B 2
O71 O -0.1634(7) 0.4489(5) 0.0909(6) 0.1022(16) Uiso 0.632(7) d PD B 2
O72 O -0.1835(7) 0.4877(5) 0.2053(6) 0.1022(16) Uiso 0.632(7) d PD B 2
O73 O -0.0434(6) 0.4995(6) 0.1593(7) 0.1022(16) Uiso 0.632(7) d PD B 2
O74 O -0.1642(12) 0.5642(6) 0.1139(9) 0.1022(16) Uiso 0.632(7) d PD B 2
C91 C 0.7010(10) 0.4495(6) 1.3322(9) 0.152(6) Uani 1 d . C 1
H91A H 0.7172 0.4555 1.2840 0.182 Uiso 1 calc R C 1
H91B H 0.6479 0.4742 1.3366 0.182 Uiso 1 calc R C 1
Cl92 Cl 0.7816(4) 0.4756(3) 1.3923(3) 0.215(3) Uani 1 d . C 1
Cl93 Cl 0.6814(4) 0.3652(2) 1.3480(3) 0.191(2) Uani 1 d . C 1
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N22A Cu1 N92A 135.5(3) . . ?
N22A Cu1 N8A 141.6(3) . . ?
N92A Cu1 N8A 80.1(3) . . ?
N22A Cu1 N3A 80.5(3) . . ?
N92A Cu1 N3A 129.3(3) . . ?
N8A Cu1 N3A 84.9(3) . . ?
N3A C2A C1A 122.4(8) . . ?
N3A C2A C21A 115.7(8) . . ?
C1A C2A C21A 121.8(8) . . ?
C2A N3A N4A 120.0(7) . . ?
C2A N3A Cu1 111.5(5) . . ?
N4A N3A Cu1 126.6(5) . . ?
C5A N4A N3A 118.3(6) . . ?
N4A C5A C51A 116.3(7) . . ?
N4A C5A C6A 126.2(7) . . ?
C51A C5A C6A 117.5(6) . . ?
N7A C6A C61A 115.3(7) . . ?
N7A C6A C5A 125.7(7) . . ?
C61A C6A C5A 118.9(8) . . ?
C6A N7A N8A 117.0(6) . . ?
C9A N8A N7A 121.2(6) . . ?
C9A N8A Cu1 114.5(5) . . ?
N7A N8A Cu1 124.2(5) . . ?
N8A C9A C91A 115.3(7) . . ?
N8A C9A C10A 122.7(8) . . ?
C91A C9A C10A 122.0(8) . . ?
N92A C91A C96A 121.7(8) . . ?
N92A C91A C9A 115.1(8) . . ?
C96A C91A C9A 123.1(8) . . ?
C91A C96A C95A 119.0(8) . . ?
C94A C95A C96A 121.4(9) . . ?
C95A C94A C93A 116.1(10) . . ?
N92A C93A C94A 124.3(9) . . ?
C93A N92A C91A 117.4(8) . . ?
C93A N92A Cu1 127.9(6) . . ?
C91A N92A Cu1 114.6(6) . . ?
N22A C21A C26A 121.5(8) . . ?
N22A C21A C2A 116.1(7) . . ?
C26A C21A C2A 122.4(9) . . ?
C21A C26A C25A 120.5(9) . . ?
C24A C25A C26A 117.2(10) . . ?
C25A C24A C23A 120.8(10) . . ?
N22A C23A C24A 120.5(10) . . ?
C21A N22A C23A 119.4(7) . . ?
C21A N22A Cu1 114.6(5) . . ?
C23A N22A Cu1 125.9(7) . . ?
C56A C51A C52A 116.5(7) . . ?
C56A C51A C5A 122.1(7) . . ?
C52A C51A C5A 121.2(7) . . ?
C53A C52A C51A 120.1(8) . . ?
C54A C53A C52A 120.9(9) . . ?
C55A C54A C53A 119.3(8) . . ?
C54A C55A C56A 121.1(9) . . ?
C51A C56A C55A 121.8(8) . . ?
C66A C61A C62A 116.9(8) . . ?
C66A C61A C6A 120.8(7) . . ?
C62A C61A C6A 122.2(8) . . ?
C63A C62A C61A 120.5(9) . . ?
C64A C63A C62A 120.3(9) . . ?
C65A C64A C63A 121.0(10) . . ?
C64A C65A C66A 120.4(11) . . ?
C65A C66A C61A 120.9(9) . . ?
N22B Cu2 N92B 144.0(3) . . ?
N22B Cu2 N8B 131.9(3) . . ?
N92B Cu2 N8B 79.8(3) . . ?
N22B Cu2 N3B 79.6(3) . . ?
N92B Cu2 N3B 127.1(3) . . ?
N8B Cu2 N3B 83.7(3) . . ?
N3B C2B C21B 115.4(8) . . ?
N3B C2B C1B 123.4(7) . . ?
C21B C2B C1B 121.2(8) . . ?
C2B N3B N4B 120.4(7) . . ?
C2B N3B Cu2 113.7(5) . . ?
N4B N3B Cu2 125.8(5) . . ?
C5B N4B N3B 116.9(6) . . ?
N4B C5B C51B 119.7(6) . . ?
N4B C5B C6B 124.1(6) . . ?
C51B C5B C6B 116.0(7) . . ?
N7B C6B C61B 120.1(8) . . ?
N7B C6B C5B 122.6(8) . . ?
C61B C6B C5B 117.2(8) . . ?
C6B N7B N8B 118.6(7) . . ?
C9B N8B N7B 122.3(7) . . ?
C9B N8B Cu2 114.7(6) . . ?
N7B N8B Cu2 123.0(5) . . ?
N8B C9B C91B 115.0(7) . . ?
N8B C9B C10B 122.8(8) . . ?
C91B C9B C10B 122.2(7) . . ?
C93B N92B C91B 118.7(8) . . ?
C93B N92B Cu2 127.0(7) . . ?
C91B N92B Cu2 114.3(6) . . ?
N92B C93B C94B 122.5(9) . . ?
C95B C94B C93B 118.0(10) . . ?
C94B C95B C96B 121.7(10) . . ?
C95B C96B C91B 117.7(9) . . ?
N92B C91B C96B 121.4(8) . . ?
N92B C91B C9B 116.2(7) . . ?
C96B C91B C9B 122.3(8) . . ?
N22B C21B C26B 122.0(8) . . ?
N22B C21B C2B 116.8(7) . . ?
C26B C21B C2B 121.1(8) . . ?
C23B N22B C21B 119.8(7) . . ?
C23B N22B Cu2 126.1(7) . . ?
C21B N22B Cu2 113.9(5) . . ?
N22B C23B C24B 122.1(9) . . ?
C25B C24B C23B 118.4(8) . . ?
C24B C25B C26B 121.3(8) . . ?
C25B C26B C21B 116.4(8) . . ?
C52B C51B C56B 117.6(7) . . ?
C52B C51B C5B 122.1(8) . . ?
C56B C51B C5B 120.3(7) . . ?
C51B C52B C53B 121.1(9) . . ?
C54B C53B C52B 119.0(9) . . ?
C54B C55B C56B 120.0(10) . . ?
C55B C54B C53B 121.7(9) . . ?
C55B C56B C51B 120.6(9) . . ?
C62B C61B C66B 119.5(9) . . ?
C62B C61B C6B 121.2(8) . . ?
C66B C61B C6B 119.0(9) . . ?
C61B C62B C63B 120.6(10) . . ?
C64B C63B C62B 118.7(12) . . ?
C65B C64B C63B 121.5(12) . . ?
C64B C65B C66B 119.9(11) . . ?
C61B C66B C65B 119.5(11) . . ?
O41 Cl4 O43 118.4(9) . . ?
O41 Cl4 O42 113.1(10) . . ?
O43 Cl4 O42 111.8(10) . . ?
O41 Cl4 O44 108.7(9) . . ?
O43 Cl4 O44 101.3(8) . . ?
O42 Cl4 O44 101.3(8) . . ?
O62 Cl6 O61 119.5(11) . . ?
O62 Cl6 O64 114.5(10) . . ?
O61 Cl6 O64 104.6(10) . . ?
O62 Cl6 O63 112.5(11) . . ?
O61 Cl6 O63 102.8(9) . . ?
O64 Cl6 O63 100.6(10) . . ?
O51 Cl5 O54 112.2(12) . . ?
O51 Cl5 O53 115.7(10) . . ?
O54 Cl5 O53 109.6(12) . . ?
O51 Cl5 O52 106.8(10) . . ?
O54 Cl5 O52 107.2(12) . . ?
O53 Cl5 O52 104.7(10) . . ?
O73 Cl7 O74 111.7(8) . . ?
O73 Cl7 O72 114.8(7) . . ?
O74 Cl7 O72 110.9(8) . . ?
O73 Cl7 O71 106.3(6) . . ?
O74 Cl7 O71 109.1(9) . . ?
O72 Cl7 O71 103.4(6) . . ?
Cl92 C91 Cl93 109.1(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N22A 1.973(7) . ?
Cu1 N92A 2.012(8) . ?
Cu1 N8A 2.064(7) . ?
Cu1 N3A 2.110(7) . ?
C1A C2A 1.473(13) . ?
C2A N3A 1.304(10) . ?
C2A C21A 1.483(12) . ?
N3A N4A 1.359(9) . ?
N4A C5A 1.293(9) . ?
C5A C51A 1.471(11) . ?
C5A C6A 1.485(10) . ?
C6A N7A 1.294(10) . ?
C6A C61A 1.461(11) . ?
N7A N8A 1.377(9) . ?
N8A C9A 1.310(10) . ?
C9A C91A 1.483(11) . ?
C9A C10A 1.493(11) . ?
C91A N92A 1.358(10) . ?
C91A C96A 1.373(11) . ?
C96A C95A 1.382(12) . ?
C95A C94A 1.356(12) . ?
C94A C93A 1.407(13) . ?
C93A N92A 1.337(11) . ?
C21A N22A 1.341(11) . ?
C21A C26A 1.370(11) . ?
C26A C25A 1.407(13) . ?
C25A C24A 1.375(14) . ?
C24A C23A 1.388(12) . ?
C23A N22A 1.369(11) . ?
C51A C56A 1.380(11) . ?
C51A C52A 1.418(11) . ?
C52A C53A 1.408(12) . ?
C53A C54A 1.365(12) . ?
C54A C55A 1.353(13) . ?
C55A C56A 1.395(12) . ?
C61A C66A 1.407(12) . ?
C61A C62A 1.420(10) . ?
C62A C63A 1.406(13) . ?
C63A C64A 1.365(14) . ?
C64A C65A 1.356(13) . ?
C65A C66A 1.407(13) . ?
Cu2 N22B 1.995(7) . ?
Cu2 N92B 1.995(7) . ?
Cu2 N8B 2.093(7) . ?
Cu2 N3B 2.123(8) . ?
C1B C2B 1.488(12) . ?
C2B N3B 1.270(9) . ?
C2B C21B 1.483(11) . ?
N3B N4B 1.386(8) . ?
N4B C5B 1.299(9) . ?
C5B C51B 1.458(11) . ?
C5B C6B 1.538(11) . ?
C6B N7B 1.287(10) . ?
C6B C61B 1.484(12) . ?
N7B N8B 1.348(9) . ?
N8B C9B 1.292(10) . ?
C9B C91B 1.474(12) . ?
C9B C10B 1.495(11) . ?
N92B C93B 1.327(11) . ?
N92B C91B 1.367(10) . ?
C93B C94B 1.403(13) . ?
C94B C95B 1.348(13) . ?
C95B C96B 1.378(13) . ?
C96B C91B 1.395(11) . ?
C21B N22B 1.348(10) . ?
C21B C26B 1.420(11) . ?
N22B C23B 1.340(10) . ?
C23B C24B 1.390(12) . ?
C24B C25B 1.375(13) . ?
C25B C26B 1.401(12) . ?
C51B C52B 1.387(11) . ?
C51B C56B 1.410(11) . ?
C52B C53B 1.394(12) . ?
C53B C54B 1.382(14) . ?
C55B C54B 1.337(13) . ?
C55B C56B 1.394(12) . ?
C61B C62B 1.356(13) . ?
C61B C66B 1.365(11) . ?
C62B C63B 1.392(13) . ?
C63B C64B 1.374(15) . ?
C64B C65B 1.312(15) . ?
C65B C66B 1.413(15) . ?
Cl4 O41 1.406(12) . ?
Cl4 O43 1.462(12) . ?
Cl4 O42 1.460(12) . ?
Cl4 O44 1.555(12) . ?
Cl6 O62 1.356(13) . ?
Cl6 O61 1.483(13) . ?
Cl6 O64 1.490(13) . ?
Cl6 O63 1.566(13) . ?
Cl5 O51 1.429(12) . ?
Cl5 O54 1.457(13) . ?
Cl5 O53 1.470(13) . ?
Cl5 O52 1.538(13) . ?
Cl7 O73 1.421(10) . ?
Cl7 O74 1.439(10) . ?
Cl7 O72 1.442(9) . ?
Cl7 O71 1.537(10) . ?
C91 Cl92 1.667(14) . ?
C91 Cl93 1.800(14) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139175127
