#------------------------------------------------------------------------------
#$Date: 2025-08-20 20:34:49 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301835 $
#$URL: svn://www.crystallography.net/cod/cif/4/13/44/4134429.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_4134429
loop_
_publ_author_name
'Ayme, Jean-François'
'Lehn, Jean-Marie'
'Bailly, Corinne'
'Karmazin, Lydia'
_publ_section_title
;
 Simultaneous Generation of a [2 × 2] Grid-Like Complex and a Linear
 Double Helicate: a Three-Level Self-Sorting Process.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5819
_journal_page_last               5824
_journal_paper_doi               10.1021/jacs.0c00896
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C64 H52 Cu2 N8 O4, 2(Cl O4), 2(C H Cl3)'
_chemical_formula_sum            'C66 H54 Cl8 Cu2 N8 O12'
_chemical_formula_weight         1561.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 111.5510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0032(7)
_cell_length_b                   16.0440(5)
_cell_length_c                   21.1775(7)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.34
_cell_volume                     6637.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            155410
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.018
_diffrn_reflns_theta_min         1.637
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       prism
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.450
_refine_diff_density_max         1.559
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         19372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0641P)²+16.3199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15005
_reflns_number_total             19372
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c00896_si_004.cif
_cod_data_source_block           jmljfa161207
_cod_depositor_comments
'Adding full bibliography for 4134428--4134431.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4134429
_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   0.626
_shelx_estimated_absorpt_t_max   0.654
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8577(3) 0.8171(2) 0.8144(3) 0.0613(12) Uani 1 1 d . . . . .
H1A H 0.8360 0.8303 0.8470 0.092 Uiso 1 1 calc R U . . .
H1B H 0.8421 0.8568 0.7766 0.092 Uiso 1 1 calc R U . . .
H1C H 0.9075 0.8209 0.8369 0.092 Uiso 1 1 calc R U . . .
C2 C 0.85264(16) 0.67232(19) 0.83649(18) 0.0339(7) Uani 1 1 d . . . . .
C3 C 0.88109(17) 0.68353(18) 0.90629(18) 0.0341(7) Uani 1 1 d . . . . .
H3 H 0.8922 0.7380 0.9247 0.041 Uiso 1 1 calc R U . . .
C4 C 0.89329(16) 0.61488(18) 0.94914(16) 0.0292(6) Uani 1 1 d . . . . .
H4 H 0.9127 0.6224 0.9969 0.035 Uiso 1 1 calc R U . . .
C5 C 0.87711(13) 0.53513(17) 0.92214(14) 0.0231(5) Uani 1 1 d . . . . .
C6 C 0.84730(14) 0.52496(18) 0.85190(15) 0.0265(6) Uani 1 1 d . . . . .
H6 H 0.8354 0.4708 0.8332 0.032 Uiso 1 1 calc R U . . .
C7 C 0.83506(16) 0.5929(2) 0.80955(16) 0.0322(6) Uani 1 1 d . . . . .
H7 H 0.8145 0.5856 0.7618 0.039 Uiso 1 1 calc R U . . .
C8 C 0.92836(13) 0.46017(17) 1.02444(14) 0.0241(5) Uani 1 1 d . . . . .
H8 H 0.9583 0.5057 1.0430 0.029 Uiso 1 1 calc R U . . .
C9 C 0.92995(13) 0.38665(17) 1.06529(14) 0.0229(5) Uani 1 1 d . . . . .
C10 C 0.98099(14) 0.3760(2) 1.12908(15) 0.0301(6) Uani 1 1 d . . . . .
H10 H 1.0149 0.4175 1.1480 0.036 Uiso 1 1 calc R U . . .
C11 C 0.98098(15) 0.3031(2) 1.16426(16) 0.0338(7) Uani 1 1 d . . . . .
H11 H 1.0156 0.2935 1.2075 0.041 Uiso 1 1 calc R U . . .
C12 C 0.92997(15) 0.2444(2) 1.13585(15) 0.0300(6) Uani 1 1 d . . . . .
H12 H 0.9298 0.1937 1.1590 0.036 Uiso 1 1 calc R U . . .
C13 C 0.87894(13) 0.26062(17) 1.07285(14) 0.0215(5) Uani 1 1 d . . . . .
C14 C 0.81798(13) 0.20612(16) 1.04392(14) 0.0215(5) Uani 1 1 d . . . . .
C15 C 0.82026(16) 0.11924(18) 1.04976(17) 0.0307(6) Uani 1 1 d . . . . .
H15 H 0.8625 0.0917 1.0730 0.037 Uiso 1 1 calc R U . . .
C16 C 0.76020(17) 0.07343(18) 1.02117(19) 0.0345(7) Uani 1 1 d . . . . .
H16 H 0.7619 0.0144 1.0244 0.041 Uiso 1 1 calc R U . . .
C17 C 0.69806(15) 0.11256(17) 0.98817(16) 0.0287(6) Uani 1 1 d . . . . .
H17 H 0.6576 0.0804 0.9687 0.034 Uiso 1 1 calc R U . . .
C18 C 0.69496(13) 0.19963(16) 0.98350(14) 0.0208(5) Uani 1 1 d . . . . .
C19 C 0.75503(12) 0.24518(15) 1.01137(13) 0.0194(5) Uani 1 1 d . . . . .
H19 H 0.7532 0.3043 1.0082 0.023 Uiso 1 1 calc R U . . .
C20 C 0.63070(13) 0.24647(16) 0.94927(14) 0.0213(5) Uani 1 1 d . . . . .
C21 C 0.57997(15) 0.21574(19) 0.89059(15) 0.0292(6) Uani 1 1 d . . . . .
H21 H 0.5838 0.1614 0.8745 0.035 Uiso 1 1 calc R U . . .
C22 C 0.52412(15) 0.2651(2) 0.85617(16) 0.0334(7) Uani 1 1 d . . . . .
H22 H 0.4891 0.2451 0.8163 0.040 Uiso 1 1 calc R U . . .
C23 C 0.51972(14) 0.3442(2) 0.88041(16) 0.0306(6) Uani 1 1 d . . . . .
H23 H 0.4826 0.3800 0.8566 0.037 Uiso 1 1 calc R U . . .
C24 C 0.57068(13) 0.36994(17) 0.94023(14) 0.0228(5) Uani 1 1 d . . . . .
C25 C 0.56795(13) 0.45135(17) 0.96997(15) 0.0257(5) Uani 1 1 d . . . . .
H25 H 0.5349 0.4915 0.9453 0.031 Uiso 1 1 calc R U . . .
C26 C 0.61512(14) 0.54940(17) 1.05739(16) 0.0269(6) Uani 1 1 d . . . . .
C27 C 0.59182(18) 0.62051(19) 1.01651(19) 0.0349(7) Uani 1 1 d . . . . .
H27 H 0.5702 0.6149 0.9687 0.042 Uiso 1 1 calc R U . . .
C28 C 0.60049(19) 0.6985(2) 1.0461(2) 0.0408(8) Uani 1 1 d . . . . .
H28 H 0.5846 0.7464 1.0184 0.049 Uiso 1 1 calc R U . . .
C29 C 0.63202(18) 0.7073(2) 1.1155(2) 0.0388(8) Uani 1 1 d . . . . .
C30 C 0.65602(17) 0.6375(2) 1.1568(2) 0.0365(7) Uani 1 1 d . . . . .
H30 H 0.6781 0.6434 1.2046 0.044 Uiso 1 1 calc R U . . .
C31 C 0.64698(15) 0.55883(19) 1.12657(17) 0.0308(6) Uani 1 1 d . . . . .
H31 H 0.6631 0.5109 1.1542 0.037 Uiso 1 1 calc R U . . .
C32 C 0.6661(2) 0.8006(3) 1.2105(3) 0.0632(13) Uani 1 1 d . . . . .
H32A H 0.6385 0.7713 1.2322 0.095 Uiso 1 1 calc R U . . .
H32B H 0.6666 0.8603 1.2202 0.095 Uiso 1 1 calc R U . . .
H32C H 0.7130 0.7790 1.2283 0.095 Uiso 1 1 calc R U . . .
C33 C 0.99815(18) -0.0396(2) 0.91834(19) 0.0431(8) Uani 1 1 d . . . . .
H33A H 1.0038 -0.0129 0.8791 0.065 Uiso 1 1 calc R U . . .
H33B H 1.0129 -0.0979 0.9210 0.065 Uiso 1 1 calc R U . . .
H33C H 1.0261 -0.0104 0.9599 0.065 Uiso 1 1 calc R U . . .
C34 C 0.89636(16) 0.04065(19) 0.90162(16) 0.0300(6) Uani 1 1 d . . . . .
C35 C 0.82533(16) 0.03907(18) 0.87847(18) 0.0329(6) Uani 1 1 d . . . . .
H35 H 0.8018 -0.0127 0.8700 0.039 Uiso 1 1 calc R U . . .
C36 C 0.78882(15) 0.11287(18) 0.86779(17) 0.0293(6) Uani 1 1 d . . . . .
H36 H 0.7402 0.1117 0.8515 0.035 Uiso 1 1 calc R U . . .
C37 C 0.82330(14) 0.18915(16) 0.88100(13) 0.0223(5) Uani 1 1 d . . . . .
C38 C 0.89425(14) 0.19000(18) 0.90555(14) 0.0255(5) Uani 1 1 d . . . . .
H38 H 0.9179 0.2417 0.9160 0.031 Uiso 1 1 calc R U . . .
C39 C 0.93124(15) 0.11591(19) 0.91507(15) 0.0288(6) Uani 1 1 d . . . . .
H39 H 0.9798 0.1170 0.9306 0.035 Uiso 1 1 calc R U . . .
C40 C 0.72651(14) 0.27324(17) 0.82960(14) 0.0240(5) Uani 1 1 d . . . . .
H40 H 0.7056 0.2279 0.8006 0.029 Uiso 1 1 calc R U . . .
C41 C 0.68911(13) 0.35080(17) 0.82582(13) 0.0220(5) Uani 1 1 d . . . . .
C42 C 0.62630(15) 0.3651(2) 0.77414(15) 0.0301(6) Uani 1 1 d . . . . .
H42 H 0.6053 0.3234 0.7412 0.036 Uiso 1 1 calc R U . . .
C43 C 0.59514(16) 0.4415(2) 0.77195(16) 0.0342(7) Uani 1 1 d . . . . .
H43 H 0.5529 0.4537 0.7364 0.041 Uiso 1 1 calc R U . . .
C44 C 0.62558(15) 0.4999(2) 0.82148(15) 0.0295(6) Uani 1 1 d . . . . .
H44 H 0.6048 0.5528 0.8202 0.035 Uiso 1 1 calc R U . . .
C45 C 0.68768(13) 0.48014(16) 0.87383(14) 0.0216(5) Uani 1 1 d . . . . .
C46 C 0.71798(13) 0.53607(16) 0.93304(14) 0.0216(5) Uani 1 1 d . . . . .
C47 C 0.71543(16) 0.62318(17) 0.92859(16) 0.0292(6) Uani 1 1 d . . . . .
H47 H 0.6941 0.6497 0.8859 0.035 Uiso 1 1 calc R U . . .
C48 C 0.74433(17) 0.67055(18) 0.98716(17) 0.0327(6) Uani 1 1 d . . . . .
H48 H 0.7433 0.7296 0.9840 0.039 Uiso 1 1 calc R U . . .
C49 C 0.77465(16) 0.63295(17) 1.05008(16) 0.0281(6) Uani 1 1 d . . . . .
H49 H 0.7943 0.6662 1.0896 0.034 Uiso 1 1 calc R U . . .
C50 C 0.77626(13) 0.54591(16) 1.05522(14) 0.0210(5) Uani 1 1 d . . . . .
C51 C 0.74822(13) 0.49922(15) 0.99652(13) 0.0198(5) Uani 1 1 d . . . . .
H51 H 0.7497 0.4401 0.9997 0.024 Uiso 1 1 calc R U . . .
C52 C 0.80701(13) 0.50152(16) 1.12053(13) 0.0209(5) Uani 1 1 d . . . . .
C53 C 0.86645(15) 0.53081(19) 1.17168(15) 0.0292(6) Uani 1 1 d . . . . .
H53 H 0.8854 0.5831 1.1670 0.035 Uiso 1 1 calc R U . . .
C54 C 0.89718(16) 0.4831(2) 1.22901(16) 0.0350(7) Uani 1 1 d . . . . .
H54 H 0.9376 0.5020 1.2641 0.042 Uiso 1 1 calc R U . . .
C55 C 0.86840(16) 0.4071(2) 1.23485(15) 0.0319(6) Uani 1 1 d . . . . .
H55 H 0.8893 0.3725 1.2733 0.038 Uiso 1 1 calc R U . . .
C56 C 0.80839(14) 0.38272(17) 1.18330(13) 0.0227(5) Uani 1 1 d . . . . .
C57 C 0.77477(15) 0.30466(17) 1.18693(14) 0.0254(5) Uani 1 1 d . . . . .
H57 H 0.7969 0.2651 1.2214 0.030 Uiso 1 1 calc R U . . .
C58 C 0.68478(18) 0.20940(18) 1.13987(16) 0.0312(6) Uani 1 1 d . . . . .
C59 C 0.7250(2) 0.1377(2) 1.1635(2) 0.0433(8) Uani 1 1 d . . . . .
H59 H 0.7733 0.1429 1.1853 0.052 Uiso 1 1 calc R U . . .
C60 C 0.6953(3) 0.0602(2) 1.1553(3) 0.0571(11) Uani 1 1 d . . . . .
H60 H 0.7228 0.0120 1.1714 0.069 Uiso 1 1 calc R U . . .
C61 C 0.6264(3) 0.0528(2) 1.1241(2) 0.0544(11) Uani 1 1 d . . . . .
C62 C 0.5848(2) 0.1218(3) 1.1004(2) 0.0482(9) Uani 1 1 d . . . . .
H62 H 0.5366 0.1157 1.0794 0.058 Uiso 1 1 calc R U . . .
C63 C 0.61523(19) 0.2015(2) 1.10803(17) 0.0396(8) Uani 1 1 d . . . . .
H63 H 0.5877 0.2495 1.0912 0.048 Uiso 1 1 calc R U . . .
C64 C 0.5338(3) -0.0441(3) 1.0936(3) 0.0824(18) Uani 1 1 d . . . . .
H64A H 0.5130 -0.0171 1.1228 0.124 Uiso 1 1 calc R U . . .
H64B H 0.5261 -0.1044 1.0931 0.124 Uiso 1 1 calc R U . . .
H64C H 0.5130 -0.0221 1.0474 0.124 Uiso 1 1 calc R U . . .
C65 C 0.86446(19) 0.8509(2) 0.1213(2) 0.0429(8) Uani 1 1 d . . . . .
H65 H 0.8883 0.7973 0.1399 0.051 Uiso 1 1 calc R U . . .
C66 C 0.6196(2) 0.8776(3) 0.8682(2) 0.0590(12) Uani 1 1 d . . . . .
H66 H 0.6007 0.9280 0.8397 0.071 Uiso 1 1 calc R U . . .
N1 N 0.88533(11) 0.46218(14) 0.96245(12) 0.0215(4) Uani 1 1 d . . . . .
N2 N 0.87904(11) 0.33067(14) 1.03747(11) 0.0201(4) Uani 1 1 d . . . . .
N3 N 0.62601(11) 0.32238(14) 0.97444(11) 0.0206(4) Uani 1 1 d . . . . .
N4 N 0.61080(11) 0.46805(14) 1.02995(12) 0.0232(4) Uani 1 1 d . . . . .
N5 N 0.78830(11) 0.26706(14) 0.87274(11) 0.0205(4) Uani 1 1 d . . . . .
N6 N 0.71935(11) 0.40690(14) 0.87584(11) 0.0200(4) Uani 1 1 d . . . . .
N7 N 0.77802(11) 0.42839(13) 1.12640(11) 0.0199(4) Uani 1 1 d . . . . .
N8 N 0.71462(12) 0.28970(14) 1.14278(12) 0.0238(4) Uani 1 1 d . . . . .
O1 O 0.83945(15) 0.73519(16) 0.78930(15) 0.0501(7) Uani 1 1 d . . . . .
O2 O 0.63718(16) 0.78753(15) 1.13887(17) 0.0533(7) Uani 1 1 d . . . . .
O3 O 0.92748(13) -0.03635(15) 0.91097(14) 0.0424(6) Uani 1 1 d . . . . .
O4 O 0.6026(2) -0.0284(2) 1.1181(2) 0.0843(12) Uani 1 1 d . . . . .
O5 O 1.0212(2) 0.2071(3) 0.3142(2) 0.1102(18) Uani 1 1 d . . . . .
O6 O 0.9837(2) 0.1194(3) 0.37777(19) 0.0836(12) Uani 1 1 d . . . . .
O7 O 0.9706(2) 0.0864(3) 0.2667(2) 0.1012(16) Uani 1 1 d . . . . .
O8 O 0.90472(18) 0.1884(3) 0.28630(16) 0.0778(12) Uani 1 1 d . . . . .
O9 O 0.5329(6) 0.0380(6) 0.6713(6) 0.0993(12) Uani 0.5 1 d . . P A 1
O10 O 0.5128(5) 0.1436(7) 0.7323(5) 0.0993(12) Uani 0.5 1 d . . P A 1
O11 O 0.6292(5) 0.1125(7) 0.7385(5) 0.0993(12) Uani 0.5 1 d . . P A 1
O12 O 0.5694(5) 0.0440(6) 0.7892(5) 0.0993(12) Uani 0.5 1 d . . P A 1
O9B O 0.5277(6) 0.0757(6) 0.6566(6) 0.0993(12) Uani 0.5 1 d . . P A 2
O10B O 0.5105(6) 0.0986(7) 0.7621(5) 0.0993(12) Uani 0.5 1 d . . P A 2
O11B O 0.6006(5) 0.1558(7) 0.7381(5) 0.0993(12) Uani 0.5 1 d . . P A 2
O12B O 0.5742(5) -0.0002(6) 0.7420(5) 0.0993(12) Uani 0.5 1 d . . P A 2
Cl1 Cl 0.96995(4) 0.15080(5) 0.31190(4) 0.03601(17) Uani 1 1 d . . . . .
Cl2 Cl 0.56194(5) 0.08556(6) 0.72876(5) 0.0437(2) Uani 1 1 d . . . . .
Cl3 Cl 0.77855(5) 0.84376(6) 0.11486(5) 0.0463(2) Uani 1 1 d . . . . .
Cl4 Cl 0.90570(6) 0.93281(7) 0.17707(5) 0.0546(3) Uani 1 1 d . . . . .
Cl5 Cl 0.86789(6) 0.86848(8) 0.04024(6) 0.0594(3) Uani 1 1 d . . . . .
Cl6 Cl 0.62856(8) 0.89888(8) 0.95318(7) 0.0772(4) Uani 1 1 d . . . . .
Cl7 Cl 0.69990(7) 0.85252(10) 0.86431(9) 0.0871(5) Uani 1 1 d . . . . .
Cl8 Cl 0.56293(6) 0.79400(9) 0.83708(7) 0.0706(3) Uani 1 1 d . . . . .
Cu1 Cu 0.82222(2) 0.36435(2) 0.93421(2) 0.02130(8) Uani 1 1 d . . . . .
Cu2 Cu 0.67905(2) 0.37754(2) 1.07138(2) 0.02195(8) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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'
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
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.9(3) . . ?
O1 C2 C7 115.0(3) . . ?
C3 C2 C7 120.1(3) . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 N1 123.6(3) . . ?
C6 C5 N1 116.9(2) . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 120.1(3) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
N1 C8 C9 118.6(2) . . ?
N1 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
N2 C9 C10 122.9(3) . . ?
N2 C9 C8 115.9(2) . . ?
C10 C9 C8 121.2(3) . . ?
C11 C10 C9 118.3(3) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C13 119.2(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
N2 C13 C12 121.9(3) . . ?
N2 C13 C14 116.0(2) . . ?
C12 C13 C14 121.9(3) . . ?
C19 C14 C15 119.1(3) . . ?
C19 C14 C13 117.2(2) . . ?
C15 C14 C13 123.7(2) . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 118.9(2) . . ?
C19 C18 C20 117.6(2) . . ?
C17 C18 C20 123.4(2) . . ?
C18 C19 C14 121.5(2) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
N3 C20 C21 121.9(2) . . ?
N3 C20 C18 116.8(2) . . ?
C21 C20 C18 121.1(3) . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 119.3(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 118.5(3) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
N3 C24 C23 122.8(3) . . ?
N3 C24 C25 115.8(2) . . ?
C23 C24 C25 121.4(3) . . ?
N4 C25 C24 119.2(2) . . ?
N4 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C31 C26 C27 119.3(3) . . ?
C31 C26 N4 118.0(3) . . ?
C27 C26 N4 122.6(3) . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
O2 C29 C28 115.1(3) . . ?
O2 C29 C30 124.5(4) . . ?
C28 C29 C30 120.4(3) . . ?
C29 C30 C31 118.8(3) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C26 C31 C30 121.2(3) . . ?
C26 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
O2 C32 H32A 109.5 . . ?
O2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O3 C34 C39 124.4(3) . . ?
O3 C34 C35 115.2(3) . . ?
C39 C34 C35 120.4(3) . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.1(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 119.4(3) . . ?
C38 C37 N5 118.1(2) . . ?
C36 C37 N5 122.4(2) . . ?
C37 C38 C39 120.7(3) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C34 C39 C38 119.3(3) . . ?
C34 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
N5 C40 C41 119.1(2) . . ?
N5 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
N6 C41 C42 122.8(3) . . ?
N6 C41 C40 115.8(2) . . ?
C42 C41 C40 121.4(3) . . ?
C43 C42 C41 118.3(3) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C44 C43 C42 119.8(3) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 119.1(3) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
N6 C45 C44 121.9(3) . . ?
N6 C45 C46 116.7(2) . . ?
C44 C45 C46 121.2(2) . . ?
C51 C46 C47 118.8(3) . . ?
C51 C46 C45 117.5(2) . . ?
C47 C46 C45 123.6(3) . . ?
C48 C47 C46 119.5(3) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C49 C48 C47 121.0(3) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C48 C49 C50 119.9(3) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C51 C50 C49 118.7(3) . . ?
C51 C50 C52 118.4(2) . . ?
C49 C50 C52 122.9(2) . . ?
C50 C51 C46 122.1(2) . . ?
C50 C51 H51 119.0 . . ?
C46 C51 H51 119.0 . . ?
N7 C52 C53 121.7(3) . . ?
N7 C52 C50 116.7(2) . . ?
C53 C52 C50 121.4(2) . . ?
C54 C53 C52 119.4(3) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C55 119.3(3) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C54 C55 C56 118.5(3) . . ?
C54 C55 H55 120.7 . . ?
C56 C55 H55 120.7 . . ?
N7 C56 C55 122.9(3) . . ?
N7 C56 C57 115.7(2) . . ?
C55 C56 C57 121.3(3) . . ?
N8 C57 C56 119.2(2) . . ?
N8 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
C63 C58 C59 119.5(3) . . ?
C63 C58 N8 118.5(3) . . ?
C59 C58 N8 121.8(3) . . ?
C60 C59 C58 120.7(4) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C61 C60 C59 119.6(4) . . ?
C61 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C60 C61 O4 114.2(4) . . ?
C60 C61 C62 121.6(4) . . ?
O4 C61 C62 124.1(5) . . ?
C61 C62 C63 118.9(4) . . ?
C61 C62 H62 120.5 . . ?
C63 C62 H62 120.5 . . ?
C58 C63 C62 119.7(4) . . ?
C58 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
O4 C64 H64A 109.5 . . ?
O4 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
O4 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Cl3 C65 Cl4 109.7(2) . . ?
Cl3 C65 Cl5 109.9(2) . . ?
Cl4 C65 Cl5 110.2(2) . . ?
Cl3 C65 H65 109.0 . . ?
Cl4 C65 H65 109.0 . . ?
Cl5 C65 H65 109.0 . . ?
Cl8 C66 Cl7 109.6(3) . . ?
Cl8 C66 Cl6 109.5(3) . . ?
Cl7 C66 Cl6 110.1(2) . . ?
Cl8 C66 H66 109.2 . . ?
Cl7 C66 H66 109.2 . . ?
Cl6 C66 H66 109.2 . . ?
C8 N1 C5 121.1(2) . . ?
C8 N1 Cu1 115.08(19) . . ?
C5 N1 Cu1 123.10(17) . . ?
C13 N2 C9 118.2(2) . . ?
C13 N2 Cu1 131.51(18) . . ?
C9 N2 Cu1 109.37(17) . . ?
C20 N3 C24 118.0(2) . . ?
C20 N3 Cu2 131.83(18) . . ?
C24 N3 Cu2 108.81(18) . . ?
C25 N4 C26 120.8(2) . . ?
C25 N4 Cu2 114.21(19) . . ?
C26 N4 Cu2 124.07(19) . . ?
C40 N5 C37 119.6(2) . . ?
C40 N5 Cu1 115.42(19) . . ?
C37 N5 Cu1 124.21(17) . . ?
C45 N6 C41 118.1(2) . . ?
C45 N6 Cu1 132.20(18) . . ?
C41 N6 Cu1 108.59(17) . . ?
C52 N7 C56 118.2(2) . . ?
C52 N7 Cu2 131.60(18) . . ?
C56 N7 Cu2 108.96(17) . . ?
C57 N8 C58 119.9(3) . . ?
C57 N8 Cu2 114.32(19) . . ?
C58 N8 Cu2 124.6(2) . . ?
C2 O1 C1 117.0(3) . . ?
C29 O2 C32 117.9(3) . . ?
C34 O3 C33 117.8(3) . . ?
C64 O4 C61 120.2(4) . . ?
O5 Cl1 O6 108.8(3) . . ?
O5 Cl1 O8 111.4(3) . . ?
O6 Cl1 O8 110.5(2) . . ?
O5 Cl1 O7 107.3(3) . . ?
O6 Cl1 O7 111.1(3) . . ?
O8 Cl1 O7 107.6(2) . . ?
O9 Cl2 O12 114.2(6) . . ?
O11B Cl2 O12B 136.4(6) . . ?
O9 Cl2 O10 108.6(6) . . ?
O12 Cl2 O10 96.0(6) . . ?
O9 Cl2 O11 113.0(6) . . ?
O12 Cl2 O11 103.9(6) . . ?
O10 Cl2 O11 120.0(6) . . ?
O11B Cl2 O9B 106.5(6) . . ?
O12B Cl2 O9B 95.1(6) . . ?
O11B Cl2 O10B 108.0(6) . . ?
O12B Cl2 O10B 98.7(6) . . ?
O9B Cl2 O10B 110.4(6) . . ?
N5 Cu1 N1 148.28(9) . . ?
N5 Cu1 N2 113.68(9) . . ?
N1 Cu1 N2 80.39(9) . . ?
N5 Cu1 N6 80.31(9) . . ?
N1 Cu1 N6 109.62(9) . . ?
N2 Cu1 N6 136.62(8) . . ?
N8 Cu2 N4 148.28(10) . . ?
N8 Cu2 N3 110.67(9) . . ?
N4 Cu2 N3 80.95(9) . . ?
N8 Cu2 N7 80.70(9) . . ?
N4 Cu2 N7 111.01(9) . . ?
N3 Cu2 N7 137.92(9) . . ?
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
C1 O1 1.416(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O1 1.375(4) . ?
C2 C3 1.388(5) . ?
C2 C7 1.389(4) . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(4) . ?
C5 N1 1.421(3) . ?
C6 C7 1.375(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 N1 1.292(3) . ?
C8 C9 1.456(4) . ?
C8 H8 0.9500 . ?
C9 N2 1.354(3) . ?
C9 C10 1.393(4) . ?
C10 C11 1.386(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(4) . ?
C12 H12 0.9500 . ?
C13 N2 1.351(3) . ?
C13 C14 1.484(4) . ?
C14 C19 1.395(3) . ?
C14 C15 1.399(4) . ?
C15 C16 1.392(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(3) . ?
C18 C20 1.481(4) . ?
C19 H19 0.9500 . ?
C20 N3 1.347(3) . ?
C20 C21 1.396(4) . ?
C21 C22 1.381(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C24 N3 1.356(3) . ?
C24 C25 1.460(4) . ?
C25 N4 1.287(4) . ?
C25 H25 0.9500 . ?
C26 C31 1.377(5) . ?
C26 C27 1.407(4) . ?
C26 N4 1.418(4) . ?
C27 C28 1.381(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(6) . ?
C28 H28 0.9500 . ?
C29 O2 1.368(4) . ?
C29 C30 1.396(5) . ?
C30 C31 1.397(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 O2 1.427(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 O3 1.435(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 O3 1.378(4) . ?
C34 C39 1.386(4) . ?
C34 C35 1.389(4) . ?
C35 C36 1.383(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.397(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(4) . ?
C37 N5 1.428(3) . ?
C38 C39 1.394(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 N5 1.288(3) . ?
C40 C41 1.458(4) . ?
C40 H40 0.9500 . ?
C41 N6 1.357(3) . ?
C41 C42 1.389(4) . ?
C42 C43 1.383(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.403(4) . ?
C44 H44 0.9500 . ?
C45 N6 1.343(3) . ?
C45 C46 1.482(4) . ?
C46 C51 1.390(4) . ?
C46 C47 1.400(4) . ?
C47 C48 1.390(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.386(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.400(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.384(4) . ?
C50 C52 1.477(4) . ?
C51 H51 0.9500 . ?
C52 N7 1.348(3) . ?
C52 C53 1.400(4) . ?
C53 C54 1.379(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.386(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.386(4) . ?
C55 H55 0.9500 . ?
C56 N7 1.353(3) . ?
C56 C57 1.454(4) . ?
C57 N8 1.288(4) . ?
C57 H57 0.9500 . ?
C58 C63 1.371(5) . ?
C58 C59 1.407(5) . ?
C58 N8 1.424(4) . ?
C59 C60 1.373(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.358(7) . ?
C60 H60 0.9500 . ?
C61 O4 1.384(5) . ?
C61 C62 1.385(6) . ?
C62 C63 1.412(5) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 O4 1.367(7) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 Cl3 1.762(4) . ?
C65 Cl4 1.766(4) . ?
C65 Cl5 1.767(4) . ?
C65 H65 1.0000 . ?
C66 Cl8 1.753(5) . ?
C66 Cl7 1.766(5) . ?
C66 Cl6 1.773(5) . ?
C66 H66 1.0000 . ?
N1 Cu1 1.999(2) . ?
N2 Cu1 2.140(2) . ?
N3 Cu2 2.135(2) . ?
N4 Cu2 2.002(2) . ?
N5 Cu1 1.989(2) . ?
N6 Cu1 2.168(2) . ?
N7 Cu2 2.136(2) . ?
N8 Cu2 2.000(2) . ?
O5 Cl1 1.393(4) . ?
O6 Cl1 1.410(3) . ?
O7 Cl1 1.412(4) . ?
O8 Cl1 1.411(3) . ?
O9 Cl2 1.375(10) . ?
O10 Cl2 1.413(11) . ?
O11 Cl2 1.419(10) . ?
O12 Cl2 1.399(11) . ?
O9B Cl2 1.439(11) . ?
O10B Cl2 1.506(11) . ?
O11B Cl2 1.360(10) . ?
O12B Cl2 1.409(10) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C4 -178.8(3) . . . . ?
C7 C2 C3 C4 1.4(5) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C3 C4 C5 N1 -177.3(3) . . . . ?
C4 C5 C6 C7 1.1(4) . . . . ?
N1 C5 C6 C7 177.4(3) . . . . ?
C5 C6 C7 C2 0.3(5) . . . . ?
O1 C2 C7 C6 178.6(3) . . . . ?
C3 C2 C7 C6 -1.6(5) . . . . ?
N1 C8 C9 N2 -8.9(4) . . . . ?
N1 C8 C9 C10 171.4(3) . . . . ?
N2 C9 C10 C11 2.6(5) . . . . ?
C8 C9 C10 C11 -177.7(3) . . . . ?
C9 C10 C11 C12 -1.2(5) . . . . ?
C10 C11 C12 C13 -1.2(5) . . . . ?
C11 C12 C13 N2 2.4(4) . . . . ?
C11 C12 C13 C14 -171.6(3) . . . . ?
N2 C13 C14 C19 -35.2(3) . . . . ?
C12 C13 C14 C19 139.1(3) . . . . ?
N2 C13 C14 C15 147.1(3) . . . . ?
C12 C13 C14 C15 -38.6(4) . . . . ?
C19 C14 C15 C16 2.0(5) . . . . ?
C13 C14 C15 C16 179.7(3) . . . . ?
C14 C15 C16 C17 -1.2(5) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C16 C17 C18 C19 1.1(4) . . . . ?
C16 C17 C18 C20 -179.9(3) . . . . ?
C17 C18 C19 C14 -0.2(4) . . . . ?
C20 C18 C19 C14 -179.3(2) . . . . ?
C15 C14 C19 C18 -1.3(4) . . . . ?
C13 C14 C19 C18 -179.1(2) . . . . ?
C19 C18 C20 N3 -32.6(4) . . . . ?
C17 C18 C20 N3 148.3(3) . . . . ?
C19 C18 C20 C21 142.5(3) . . . . ?
C17 C18 C20 C21 -36.6(4) . . . . ?
N3 C20 C21 C22 1.7(4) . . . . ?
C18 C20 C21 C22 -173.2(3) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C21 C22 C23 C24 -2.3(5) . . . . ?
C22 C23 C24 N3 2.8(5) . . . . ?
C22 C23 C24 C25 -177.8(3) . . . . ?
N3 C24 C25 N4 -10.2(4) . . . . ?
C23 C24 C25 N4 170.3(3) . . . . ?
C31 C26 C27 C28 -0.6(5) . . . . ?
N4 C26 C27 C28 -176.9(3) . . . . ?
C26 C27 C28 C29 0.2(5) . . . . ?
C27 C28 C29 O2 -179.6(3) . . . . ?
C27 C28 C29 C30 0.4(5) . . . . ?
O2 C29 C30 C31 179.4(3) . . . . ?
C28 C29 C30 C31 -0.5(5) . . . . ?
C27 C26 C31 C30 0.5(5) . . . . ?
N4 C26 C31 C30 176.9(3) . . . . ?
C29 C30 C31 C26 0.1(5) . . . . ?
O3 C34 C35 C36 179.5(3) . . . . ?
C39 C34 C35 C36 0.9(5) . . . . ?
C34 C35 C36 C37 -0.7(5) . . . . ?
C35 C36 C37 C38 -0.7(5) . . . . ?
C35 C36 C37 N5 -178.2(3) . . . . ?
C36 C37 C38 C39 2.1(4) . . . . ?
N5 C37 C38 C39 179.6(3) . . . . ?
O3 C34 C39 C38 -178.1(3) . . . . ?
C35 C34 C39 C38 0.4(5) . . . . ?
C37 C38 C39 C34 -1.9(4) . . . . ?
N5 C40 C41 N6 -9.6(4) . . . . ?
N5 C40 C41 C42 170.8(3) . . . . ?
N6 C41 C42 C43 3.3(5) . . . . ?
C40 C41 C42 C43 -177.1(3) . . . . ?
C41 C42 C43 C44 -2.0(5) . . . . ?
C42 C43 C44 C45 -0.6(5) . . . . ?
C43 C44 C45 N6 2.1(4) . . . . ?
C43 C44 C45 C46 -172.0(3) . . . . ?
N6 C45 C46 C51 -34.2(3) . . . . ?
C44 C45 C46 C51 140.2(3) . . . . ?
N6 C45 C46 C47 148.3(3) . . . . ?
C44 C45 C46 C47 -37.4(4) . . . . ?
C51 C46 C47 C48 1.4(4) . . . . ?
C45 C46 C47 C48 178.9(3) . . . . ?
C46 C47 C48 C49 -1.1(5) . . . . ?
C47 C48 C49 C50 -0.2(5) . . . . ?
C48 C49 C50 C51 1.1(4) . . . . ?
C48 C49 C50 C52 -179.4(3) . . . . ?
C49 C50 C51 C46 -0.7(4) . . . . ?
C52 C50 C51 C46 179.7(2) . . . . ?
C47 C46 C51 C50 -0.5(4) . . . . ?
C45 C46 C51 C50 -178.2(2) . . . . ?
C51 C50 C52 N7 -33.0(4) . . . . ?
C49 C50 C52 N7 147.4(3) . . . . ?
C51 C50 C52 C53 142.2(3) . . . . ?
C49 C50 C52 C53 -37.4(4) . . . . ?
N7 C52 C53 C54 1.4(4) . . . . ?
C50 C52 C53 C54 -173.5(3) . . . . ?
C52 C53 C54 C55 -0.2(5) . . . . ?
C53 C54 C55 C56 -1.7(5) . . . . ?
C54 C55 C56 N7 2.5(5) . . . . ?
C54 C55 C56 C57 -178.7(3) . . . . ?
N7 C56 C57 N8 -10.4(4) . . . . ?
C55 C56 C57 N8 170.6(3) . . . . ?
C63 C58 C59 C60 -0.4(5) . . . . ?
N8 C58 C59 C60 -174.9(3) . . . . ?
C58 C59 C60 C61 0.0(6) . . . . ?
C59 C60 C61 O4 179.2(4) . . . . ?
C59 C60 C61 C62 -0.4(7) . . . . ?
C60 C61 C62 C63 1.1(6) . . . . ?
O4 C61 C62 C63 -178.5(4) . . . . ?
C59 C58 C63 C62 1.1(5) . . . . ?
N8 C58 C63 C62 175.8(3) . . . . ?
C61 C62 C63 C58 -1.5(5) . . . . ?
C9 C8 N1 C5 174.2(2) . . . . ?
C9 C8 N1 Cu1 3.9(3) . . . . ?
C4 C5 N1 C8 -23.6(4) . . . . ?
C6 C5 N1 C8 160.3(3) . . . . ?
C4 C5 N1 Cu1 145.9(2) . . . . ?
C6 C5 N1 Cu1 -30.2(3) . . . . ?
C12 C13 N2 C9 -1.1(4) . . . . ?
C14 C13 N2 C9 173.2(2) . . . . ?
C12 C13 N2 Cu1 166.5(2) . . . . ?
C14 C13 N2 Cu1 -19.2(3) . . . . ?
C10 C9 N2 C13 -1.5(4) . . . . ?
C8 C9 N2 C13 178.8(2) . . . . ?
C10 C9 N2 Cu1 -171.7(2) . . . . ?
C8 C9 N2 Cu1 8.6(3) . . . . ?
C21 C20 N3 C24 -1.3(4) . . . . ?
C18 C20 N3 C24 173.8(2) . . . . ?
C21 C20 N3 Cu2 163.9(2) . . . . ?
C18 C20 N3 Cu2 -21.0(4) . . . . ?
C23 C24 N3 C20 -0.9(4) . . . . ?
C25 C24 N3 C20 179.6(2) . . . . ?
C23 C24 N3 Cu2 -169.3(2) . . . . ?
C25 C24 N3 Cu2 11.2(3) . . . . ?
C24 C25 N4 C26 172.6(2) . . . . ?
C24 C25 N4 Cu2 2.9(3) . . . . ?
C31 C26 N4 C25 162.4(3) . . . . ?
C27 C26 N4 C25 -21.3(4) . . . . ?
C31 C26 N4 Cu2 -29.0(4) . . . . ?
C27 C26 N4 Cu2 147.3(2) . . . . ?
C41 C40 N5 C37 174.6(2) . . . . ?
C41 C40 N5 Cu1 4.3(3) . . . . ?
C38 C37 N5 C40 155.4(3) . . . . ?
C36 C37 N5 C40 -27.2(4) . . . . ?
C38 C37 N5 Cu1 -35.3(3) . . . . ?
C36 C37 N5 Cu1 142.2(2) . . . . ?
C44 C45 N6 C41 -0.9(4) . . . . ?
C46 C45 N6 C41 173.4(2) . . . . ?
C44 C45 N6 Cu1 165.6(2) . . . . ?
C46 C45 N6 Cu1 -20.0(4) . . . . ?
C42 C41 N6 C45 -1.9(4) . . . . ?
C40 C41 N6 C45 178.6(2) . . . . ?
C42 C41 N6 Cu1 -171.4(2) . . . . ?
C40 C41 N6 Cu1 9.1(3) . . . . ?
C53 C52 N7 C56 -0.7(4) . . . . ?
C50 C52 N7 C56 174.5(2) . . . . ?
C53 C52 N7 Cu2 164.8(2) . . . . ?
C50 C52 N7 Cu2 -20.0(4) . . . . ?
C55 C56 N7 C52 -1.3(4) . . . . ?
C57 C56 N7 C52 179.8(2) . . . . ?
C55 C56 N7 Cu2 -169.8(2) . . . . ?
C57 C56 N7 Cu2 11.3(3) . . . . ?
C56 C57 N8 C58 171.6(3) . . . . ?
C56 C57 N8 Cu2 3.2(3) . . . . ?
C63 C58 N8 C57 160.8(3) . . . . ?
C59 C58 N8 C57 -24.6(4) . . . . ?
C63 C58 N8 Cu2 -32.1(4) . . . . ?
C59 C58 N8 Cu2 142.4(3) . . . . ?
C3 C2 O1 C1 1.3(5) . . . . ?
C7 C2 O1 C1 -178.9(3) . . . . ?
C28 C29 O2 C32 176.9(3) . . . . ?
C30 C29 O2 C32 -3.1(5) . . . . ?
C39 C34 O3 C33 -16.5(5) . . . . ?
C35 C34 O3 C33 164.9(3) . . . . ?
C60 C61 O4 C64 173.7(5) . . . . ?
C62 C61 O4 C64 -6.7(7) . . . . ?
loop_
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1 PubChem 168336295
