#------------------------------------------------------------------------------
#$Date: 2020-03-05 02:13:51 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248965 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/32/7703287.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_7703287
loop_
_publ_author_name
'Zhang, Rui'
'Meng, De-Xian'
'Ge, Fa-Yuan'
'Huang, Jv-Hua'
'Wang, Li-Fei'
'Xv, Yong-Kai'
'Liu, Xing-Gui'
'Meng, Mei-Mei'
'Yan, Hong'
'Lu, Zhen-Zhong'
'Zheng, He-Gen'
'Huang, Wei'
_publ_section_title
;
 Tetrazole-based porous metal-organic frameworks for selective
 CO₂ adsorption and isomerization studies.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2145
_journal_page_last               2150
_journal_paper_doi               10.1039/c9dt04068d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'4(C16 H16 Cl1.25 Cu3 N12 O4), 10(C2 H3 N), 11(Cl), 8(H0.25 O0.125), 7[C2 H3 N]'
_chemical_formula_sum            'C98 H117 Cl16 Cu12 N65 O17'
_chemical_formula_weight         3807.24
_space_group_crystal_system      cubic
_space_group_IT_number           226
_space_group_name_Hall           '-F 4a 2 3'
_space_group_name_H-M_alt        'F m -3 c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-12-23 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   60.7581(3)
_cell_length_b                   60.7581(3)
_cell_length_c                   60.7581(3)
_cell_measurement_reflns_used    4640
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.047
_cell_measurement_theta_min      2.22
_cell_volume                     224291.4(19)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       'omega rotation'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       73
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_k_max       71
_diffrn_reflns_limit_k_min       -73
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            321969
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         1.896
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    0.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Octahedron-shaped
_exptl_crystal_F_000             45984
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         8848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.05P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0954
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6307
_reflns_number_total             8848
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04068d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7703287--7703289.cif.'
_cod_original_cell_volume        224291(3)
_cod_original_sg_symbol_Hall     '-F 4c 2 3'
_cod_database_code               7703287
_shelx_shelxl_version_number     2018/3
_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   0.841
_shelx_estimated_absorpt_t_max   0.841
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y+1/2, x+1, -z+1'
'-y+1/2, -x+1, -z+1'
'y+1/2, -x+1, z+1'
'-y+1/2, x+1, z+1'
'x+1/2, z+1, -y+1'
'-x+1/2, z+1, y+1'
'-x+1/2, -z+1, -y+1'
'x+1/2, -z+1, y+1'
'z+1/2, y+1, -x+1'
'z+1/2, -y+1, x+1'
'-z+1/2, y+1, x+1'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1, x+1/2, -z+1'
'-y+1, -x+1/2, -z+1'
'y+1, -x+1/2, z+1'
'-y+1, x+1/2, z+1'
'x+1, z+1/2, -y+1'
'-x+1, z+1/2, y+1'
'-x+1, -z+1/2, -y+1'
'x+1, -z+1/2, y+1'
'z+1, y+1/2, -x+1'
'z+1, -y+1/2, x+1'
'-z+1, y+1/2, x+1'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1, x+1, -z+1/2'
'-y+1, -x+1, -z+1/2'
'y+1, -x+1, z+1/2'
'-y+1, x+1, z+1/2'
'x+1, z+1, -y+1/2'
'-x+1, z+1, y+1/2'
'-x+1, -z+1, -y+1/2'
'x+1, -z+1, y+1/2'
'z+1, y+1, -x+1/2'
'z+1, -y+1, x+1/2'
'-z+1, y+1, x+1/2'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y-1/2, -x, z'
'y-1/2, x, z'
'-y-1/2, x, -z'
'y-1/2, -x, -z'
'-x-1/2, -z, y'
'x-1/2, -z, -y'
'x-1/2, z, y'
'-x-1/2, z, -y'
'-z-1/2, -y, x'
'-z-1/2, y, -x'
'z-1/2, -y, -x'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y, -x-1/2, z'
'y, x-1/2, z'
'-y, x-1/2, -z'
'y, -x-1/2, -z'
'-x, -z-1/2, y'
'x, -z-1/2, -y'
'x, z-1/2, y'
'-x, z-1/2, -y'
'-z, -y-1/2, x'
'-z, y-1/2, -x'
'z, -y-1/2, -x'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-y, x, -z-1/2'
'y, -x, -z-1/2'
'-x, -z, y-1/2'
'x, -z, -y-1/2'
'x, z, y-1/2'
'-x, z, -y-1/2'
'-z, -y, x-1/2'
'-z, y, -x-1/2'
'z, -y, -x-1/2'
'z, y, x-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 0.30466(4) 0.95030(4) 0.28615(4) 0.0294(6) Uani 1 1 d . . . . .
C2 C 0.31681(4) 0.93140(4) 0.29390(4) 0.0298(5) Uani 1 1 d . . . . .
C3 C 0.30998(4) 0.92056(4) 0.31297(4) 0.0307(5) Uani 1 1 d . . . . .
H3 H 0.297651 0.925413 0.320629 0.037 Uiso 1 1 calc R U . . .
C4 C 0.32187(4) 0.90233(4) 0.32045(4) 0.0311(5) Uani 1 1 d . . . . .
H4 H 0.317481 0.895119 0.333221 0.037 Uiso 1 1 calc R U . . .
C5 C 0.33992(4) 0.89503(4) 0.30912(4) 0.0297(5) Uani 1 1 d . . . . .
C6 C 0.34668(4) 0.90551(4) 0.28999(4) 0.0310(6) Uani 1 1 d . . . . .
H6 H 0.358900 0.900409 0.282319 0.037 Uiso 1 1 calc R U . . .
C7 C 0.33499(4) 0.92380(4) 0.28233(4) 0.0305(6) Uani 1 1 d . . . . .
H7 H 0.339399 0.930873 0.269490 0.037 Uiso 1 1 calc R U . . .
C8 C 0.35022(4) 0.86286(4) 0.33294(4) 0.0296(5) Uani 1 1 d . . . . .
C9 C 0.250000 0.91618(7) 0.250000 0.0266(10) Uani 1 4 d S T P . .
H9A H 0.264490 0.911042 0.246540 0.040 Uiso 0.125 1 d R U P A 1
H9B H 0.239760 0.911042 0.239180 0.040 Uiso 0.125 1 d R U P A 1
H9C H 0.245750 0.911042 0.264280 0.040 Uiso 0.125 1 d R U P A 1
H9D H 0.258250 0.911042 0.262400 0.040 Uiso 0.125 1 d R U P B 2
H9E H 0.256620 0.911042 0.236650 0.040 Uiso 0.125 1 d R U P B 2
H9F H 0.235130 0.911042 0.250940 0.040 Uiso 0.125 1 d R U P B 2
C10 C 0.250000 0.93952(8) 0.250000 0.0280(10) Uani 1 4 d S T P . .
C11 C 0.39728(4) 0.87612(4) 0.29401(4) 0.0326(6) Uani 1 1 d . . . . .
H11A H 0.392765 0.866703 0.305865 0.049 Uiso 1 1 calc R U . . .
H11B H 0.399074 0.890870 0.299392 0.049 Uiso 1 1 calc R U . . .
H11C H 0.410997 0.870963 0.288111 0.049 Uiso 1 1 calc R U . . .
C12 C 0.38096(4) 0.87588(4) 0.27720(4) 0.0340(6) Uani 1 1 d . . . . .
Cl1 Cl 0.33110(2) 1.000000 0.23396(2) 0.03068(19) Uani 1 2 d S T P C .
Cl2 Cl 0.250000 1.000000 0.250000 0.0288(4) Uani 1 8 d S T P . .
Cl3 Cl 0.32267(2) 0.82267(2) 0.250000 0.03209(19) Uani 1 2 d S T P . .
Cl4 Cl 0.32045(2) 0.88619(2) 0.23889(2) 0.03671(17) Uani 0.875 1 d . . P . .
O3W O 0.32045(2) 0.88619(2) 0.23889(2) 0.03671(17) Uani 0.125 1 d . . P . .
H3WA H 0.315028 0.888315 0.226168 0.055 Uiso 0.125 1 d R U P . .
H3WB H 0.334298 0.884475 0.237828 0.055 Uiso 0.125 1 d R U P . .
Cu1 Cu 0.29109(2) 1.000000 0.24180(2) 0.02834(11) Uani 1 2 d S T P . .
Cu2 Cu 0.32678(2) 0.95758(2) 0.23492(2) 0.03117(9) Uani 1 1 d . . . . .
N1 N 0.30821(3) 0.96046(3) 0.26645(3) 0.0274(4) Uani 1 1 d . . . . .
N2 N 0.29406(3) 0.97703(3) 0.26657(3) 0.0263(4) Uani 1 1 d . . . . .
N3 N 0.28207(3) 0.97694(3) 0.28423(3) 0.0303(4) Uani 1 1 d . . . . .
N4 N 0.28789(3) 0.96040(3) 0.29746(3) 0.0266(4) Uani 1 1 d . . . . .
N5 N 0.35278(3) 0.87628(3) 0.31569(3) 0.0307(5) Uani 1 1 d . . . . .
N6 N 0.36526(3) 0.84662(3) 0.33293(3) 0.0316(5) Uani 1 1 d . . . . .
N7 N 0.250000 0.95876(6) 0.250000 0.0335(9) Uani 1 4 d S T P . .
N8 N 0.36749(3) 0.87591(3) 0.26355(3) 0.0360(5) Uani 1 1 d . . . . .
O1WA O 0.35983(17) 0.95037(11) 0.22798(16) 0.0326(17) Uani 0.5 1 d . . P C 1
H1W1 H 0.367482 0.963858 0.224972 0.049 Uiso 0.25 1 d R U P C 1
H1W3 H 0.366428 0.943233 0.240440 0.049 Uiso 0.25 1 d R U P C 1
H1W4 H 0.362276 0.934786 0.228892 0.049 Uiso 0.25 1 d R U P C 1
H1W6 H 0.363332 0.955409 0.213426 0.049 Uiso 0.25 1 d R U P C 1
O2WA O 0.31047(10) 0.92791(13) 0.24241(12) 0.0340(15) Uani 0.5 1 d . . P C 1
H2W2 H 0.320181 0.918457 0.250536 0.051 Uiso 0.25 1 d R U P C 1
H2W3 H 0.306176 0.920753 0.228989 0.051 Uiso 0.25 1 d R U P C 1
H2W5 H 0.295807 0.928330 0.236538 0.051 Uiso 0.25 1 d R U P C 1
H2W6 H 0.309812 0.926032 0.258085 0.051 Uiso 0.25 1 d R U P C 1
O1WB O 0.36131(16) 0.95854(10) 0.23097(16) 0.0262(14) Uani 0.5 1 d . . P C 2
H1W7 H 0.365773 0.973311 0.227569 0.039 Uiso 0.25 1 d R U P C 2
H1W9 H 0.368186 0.953927 0.244426 0.039 Uiso 0.25 1 d R U P C 2
H1WX H 0.367325 0.944107 0.233257 0.039 Uiso 0.25 1 d R U P C 2
H1WZ H 0.364913 0.963492 0.216400 0.039 Uiso 0.25 1 d R U P C 2
O2WB O 0.31688(9) 0.92447(11) 0.23660(10) 0.0288(13) Uani 0.5 1 d . . P C 2
H2W7 H 0.301319 0.923754 0.239259 0.043 Uiso 0.25 1 d R U P C 2
H2W8 H 0.324565 0.917223 0.248353 0.043 Uiso 0.25 1 d R U P C 2
H2WX H 0.329416 0.915103 0.234429 0.043 Uiso 0.25 1 d R U P C 2
H2WY H 0.306171 0.921633 0.225335 0.043 Uiso 0.25 1 d R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 C1 N4 110.74(18) . .
N1 C1 C2 124.4(2) . .
N4 C1 C2 124.8(2) . .
C7 C2 C3 120.0(2) . .
C7 C2 C1 120.4(2) . .
C3 C2 C1 119.6(2) . .
C2 C3 C4 119.4(2) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C5 C4 C3 120.5(2) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C4 C5 C6 120.6(2) . .
C4 C5 N5 123.53(19) . .
C6 C5 N5 115.8(2) . .
C5 C6 C7 119.6(2) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C2 C7 C6 120.0(2) . .
C2 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
N5 C8 N6 111.59(19) . .
N5 C8 N6 120.5(2) . 29_554
N6 C8 N6 127.6(2) . 29_554
C10 C9 H9A 109.0 . .
C10 C9 H9B 109.0 . .
H9A C9 H9B 109.9 . .
C10 C9 H9C 109.0 . .
H9A C9 H9C 109.9 . .
H9B C9 H9C 109.9 . .
C10 C9 H9D 109.0 . .
C10 C9 H9E 109.0 . .
H9D C9 H9E 109.9 . .
C10 C9 H9F 109.0 . .
H9D C9 H9F 109.9 . .
H9E C9 H9F 109.9 . .
C10 C9 H9A 109.026(3) . 51
H9A C9 H9A 142.0 . 51
H9B C9 H9A 56.4 . 51
H9C C9 H9A 56.4 . 51
C10 C9 H9A 109.026(3) . 93_445
H9A C9 H9A 83.9 . 93_445
H9B C9 H9A 28.3 . 93_445
H9C C9 H9A 131.9 . 93_445
H9A C9 H9A 83.9 51 93_445
C10 C9 H9A 109.026(3) . 47_544
H9A C9 H9A 83.9 . 47_544
H9B C9 H9A 131.9 . 47_544
H9C C9 H9A 28.3 . 47_544
H9A C9 H9A 83.9 51 47_544
H9A C9 H9A 141.9 93_445 47_544
C10 C9 H9B 109.028(4) . 51
H9A C9 H9B 56.4 . 51
H9B C9 H9B 142.0 . 51
H9C C9 H9B 56.4 . 51
H9A C9 H9B 109.9 51 51
H9A C9 H9B 131.9 93_445 51
H9A C9 H9B 28.3 47_544 51
C10 C9 H9B 109.028(3) . 93_445
H9A C9 H9B 131.9 . 93_445
H9B C9 H9B 83.9 . 93_445
H9C C9 H9B 28.3 . 93_445
H9A C9 H9B 28.3 51 93_445
H9A C9 H9B 109.9 93_445 93_445
H9A C9 H9B 56.4 47_544 93_445
H9B C9 H9B 83.9 51 93_445
C10 C9 H9B 109.028(4) . 47_544
H9A C9 H9B 28.3 . 47_544
H9B C9 H9B 83.9 . 47_544
H9C C9 H9B 131.9 . 47_544
H9A C9 H9B 131.9 51 47_544
H9A C9 H9B 56.4 93_445 47_544
H9A C9 H9B 109.9 47_544 47_544
H9B C9 H9B 83.9 51 47_544
H9B C9 H9B 141.9 93_445 47_544
C10 C9 H9C 109.021(3) . 51
H9A C9 H9C 56.4 . 51
H9B C9 H9C 56.4 . 51
H9C C9 H9C 142.0 . 51
H9A C9 H9C 109.9 51 51
H9A C9 H9C 28.3 93_445 51
H9A C9 H9C 131.9 47_544 51
H9B C9 H9C 109.9 51 51
H9B C9 H9C 131.9 93_445 51
H9B C9 H9C 28.3 47_544 51
C10 C9 H9C 109.021(4) . 93_445
H9A C9 H9C 28.3 . 93_445
H9B C9 H9C 131.9 . 93_445
H9C C9 H9C 83.9 . 93_445
H9A C9 H9C 131.9 51 93_445
H9A C9 H9C 109.9 93_445 93_445
H9A C9 H9C 56.4 47_544 93_445
H9B C9 H9C 28.3 51 93_445
H9B C9 H9C 109.9 93_445 93_445
H9B C9 H9C 56.4 47_544 93_445
H9C C9 H9C 83.9 51 93_445
C10 C9 H9C 109.021(4) . 47_544
H9A C9 H9C 131.9 . 47_544
H9B C9 H9C 28.3 . 47_544
H9C C9 H9C 83.9 . 47_544
H9A C9 H9C 28.3 51 47_544
H9A C9 H9C 56.4 93_445 47_544
H9A C9 H9C 109.9 47_544 47_544
H9B C9 H9C 131.9 51 47_544
H9B C9 H9C 56.4 93_445 47_544
H9B C9 H9C 109.9 47_544 47_544
H9C C9 H9C 83.9 51 47_544
H9C C9 H9C 142.0 93_445 47_544
C10 C9 H9D 109.034(3) . 51
H9A C9 H9D 101.7 . 51
H9B C9 H9D 9.3 . 51
H9C C9 H9D 117.8 . 51
H9A C9 H9D 65.5 51 51
H9A C9 H9D 19.1 93_445 51
H9A C9 H9D 137.1 47_544 51
H9B C9 H9D 140.7 51 51
H9B C9 H9D 92.6 93_445 51
H9B C9 H9D 75.0 47_544 51
H9C C9 H9D 47.3 51 51
H9C C9 H9D 125.5 93_445 51
H9C C9 H9D 37.5 47_544 51
C10 C9 H9D 109.034(4) . 93_445
H9A C9 H9D 19.1 . 93_445
H9B C9 H9D 92.6 . 93_445
H9C C9 H9D 125.5 . 93_445
H9A C9 H9D 137.1 51 93_445
H9A C9 H9D 65.5 93_445 93_445
H9A C9 H9D 101.7 47_544 93_445
H9B C9 H9D 75.0 51 93_445
H9B C9 H9D 140.7 93_445 93_445
H9B C9 H9D 9.3 47_544 93_445
H9C C9 H9D 37.5 51 93_445
H9C C9 H9D 47.3 93_445 93_445
H9C C9 H9D 117.8 47_544 93_445
C10 C9 H9D 109.034(4) . 47_544
H9A C9 H9D 137.1 . 47_544
H9B C9 H9D 75.0 . 47_544
H9C C9 H9D 37.5 . 47_544
H9A C9 H9D 19.1 51 47_544
H9A C9 H9D 101.7 93_445 47_544
H9A C9 H9D 65.5 47_544 47_544
H9B C9 H9D 92.6 51 47_544
H9B C9 H9D 9.3 93_445 47_544
H9B C9 H9D 140.7 47_544 47_544
H9C C9 H9D 125.5 51 47_544
H9C C9 H9D 117.8 93_445 47_544
H9C C9 H9D 47.3 47_544 47_544
C10 C9 H9E 109.018(3) . 51
H9A C9 H9E 117.8 . 51
H9B C9 H9E 101.7 . 51
H9C C9 H9E 9.3 . 51
H9A C9 H9E 47.3 51 51
H9A C9 H9E 125.5 93_445 51
H9A C9 H9E 37.6 47_544 51
H9B C9 H9E 65.5 51 51
H9B C9 H9E 19.1 93_445 51
H9B C9 H9E 137.1 47_544 51
H9C C9 H9E 140.8 51 51
H9C C9 H9E 92.6 93_445 51
H9C C9 H9E 75.0 47_544 51
C10 C9 H9E 109.018(4) . 93_445
H9A C9 H9E 125.5 . 93_445
H9B C9 H9E 19.1 . 93_445
H9C C9 H9E 92.6 . 93_445
H9A C9 H9E 37.6 51 93_445
H9A C9 H9E 47.3 93_445 93_445
H9A C9 H9E 117.8 47_544 93_445
H9B C9 H9E 137.1 51 93_445
H9B C9 H9E 65.5 93_445 93_445
H9B C9 H9E 101.7 47_544 93_445
H9C C9 H9E 75.0 51 93_445
H9C C9 H9E 140.8 93_445 93_445
H9C C9 H9E 9.3 47_544 93_445
C10 C9 H9E 109.018(4) . 47_544
H9A C9 H9E 37.6 . 47_544
H9B C9 H9E 137.1 . 47_544
H9C C9 H9E 75.0 . 47_544
H9A C9 H9E 125.5 51 47_544
H9A C9 H9E 117.8 93_445 47_544
H9A C9 H9E 47.3 47_544 47_544
H9B C9 H9E 19.1 51 47_544
H9B C9 H9E 101.7 93_445 47_544
H9B C9 H9E 65.5 47_544 47_544
H9C C9 H9E 92.6 51 47_544
H9C C9 H9E 9.3 93_445 47_544
H9C C9 H9E 140.8 47_544 47_544
C10 C9 H9F 109.023(4) . 51
H9A C9 H9F 9.3 . 51
H9B C9 H9F 117.8 . 51
H9C C9 H9F 101.7 . 51
H9A C9 H9F 140.7 51 51
H9A C9 H9F 92.7 93_445 51
H9A C9 H9F 75.0 47_544 51
H9B C9 H9F 47.3 51 51
H9B C9 H9F 125.5 93_445 51
H9B C9 H9F 37.6 47_544 51
H9C C9 H9F 65.5 51 51
H9C C9 H9F 19.1 93_445 51
H9C C9 H9F 137.1 47_544 51
C10 C9 H9F 109.023(3) . 93_445
H9A C9 H9F 92.6 . 93_445
H9B C9 H9F 125.5 . 93_445
H9C C9 H9F 19.1 . 93_445
H9A C9 H9F 75.0 51 93_445
H9A C9 H9F 140.7 93_445 93_445
H9A C9 H9F 9.3 47_544 93_445
H9B C9 H9F 37.6 51 93_445
H9B C9 H9F 47.3 93_445 93_445
H9B C9 H9F 117.8 47_544 93_445
H9C C9 H9F 137.1 51 93_445
H9C C9 H9F 65.5 93_445 93_445
H9C C9 H9F 101.7 47_544 93_445
C10 C9 H9F 109.023(3) . 47_544
H9A C9 H9F 75.0 . 47_544
H9B C9 H9F 37.6 . 47_544
H9C C9 H9F 137.1 . 47_544
H9A C9 H9F 92.7 51 47_544
H9A C9 H9F 9.3 93_445 47_544
H9A C9 H9F 140.7 47_544 47_544
H9B C9 H9F 125.5 51 47_544
H9B C9 H9F 117.8 93_445 47_544
H9B C9 H9F 47.3 47_544 47_544
H9C C9 H9F 19.1 51 47_544
H9C C9 H9F 101.7 93_445 47_544
H9C C9 H9F 65.5 47_544 47_544
N7 C10 C9 180.0 . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N8 C12 C11 179.2(3) . .
Cu1 Cl1 Cu2 84.046(18) . .
Cu1 Cl1 Cu2 84.042(18) . 99_575
Cu2 Cl1 Cu2 168.08(4) . 99_575
Cu1 Cl2 Cu1 90.0 . 141_675
Cu1 Cl2 Cu1 90.0 . 93_445
Cu1 Cl2 Cu1 180.0 141_675 93_445
Cu1 Cl2 Cu1 180.0 . 145_575
Cu1 Cl2 Cu1 90.0 141_675 145_575
Cu1 Cl2 Cu1 90.0 93_445 145_575
H3WA O3W H3WB 109.5 . .
N3 Cu1 N3 85.77(11) 93_445 191_576
N3 Cu1 N2 94.08(7) 93_445 .
N3 Cu1 N2 173.25(7) 191_576 .
N3 Cu1 N2 173.24(7) 93_445 99_575
N3 Cu1 N2 94.09(7) 191_576 99_575
N2 Cu1 N2 85.26(10) . 99_575
N3 Cu1 Cl1 93.63(5) 93_445 .
N3 Cu1 Cl1 93.63(5) 191_576 .
N2 Cu1 Cl1 93.12(5) . .
N2 Cu1 Cl1 93.12(5) 99_575 .
N3 Cu1 Cl2 86.52(5) 93_445 .
N3 Cu1 Cl2 86.52(5) 191_576 .
N2 Cu1 Cl2 86.73(5) . .
N2 Cu1 Cl2 86.72(5) 99_575 .
Cl1 Cu1 Cl2 179.79(3) . .
O1WA Cu2 O2WA 108.4(2) . .
O2WB Cu2 O1WB 108.4(2) . .
O1WA Cu2 N1 132.3(3) . .
O2WB Cu2 N1 83.61(15) . .
O2WA Cu2 N1 69.13(16) . .
O1WB Cu2 N1 126.7(3) . .
O1WA Cu2 N4 130.2(3) . 93_445
O2WB Cu2 N4 82.93(18) . 93_445
O2WA Cu2 N4 80.0(2) . 93_445
O1WB Cu2 N4 135.2(3) . 93_445
N1 Cu2 N4 96.99(6) . 93_445
O1WA Cu2 Cl1 96.10(18) . .
O2WB Cu2 Cl1 169.07(14) . .
O2WA Cu2 Cl1 154.63(12) . .
O1WB Cu2 Cl1 82.49(17) . .
N1 Cu2 Cl1 89.56(5) . .
N4 Cu2 Cl1 89.47(5) 93_445 .
N2 N1 C1 103.68(18) . .
N2 N1 Cu2 113.16(14) . .
C1 N1 Cu2 142.96(15) . .
N3 N2 N1 111.50(18) . .
N3 N2 Cu1 123.90(14) . .
N1 N2 Cu1 124.59(15) . .
N2 N3 N4 110.63(17) . .
N2 N3 Cu1 124.08(15) . 141_675
N4 N3 Cu1 125.26(15) . 141_675
N3 N4 C1 103.38(17) . .
N3 N4 Cu2 111.64(14) . 47_544
C1 N4 Cu2 144.51(15) . 47_544
C8 N5 C5 129.60(18) . .
C8 N6 C8 112.3(2) . 81_455
C12 N8 N8 116.8(2) . 13_455
Cu2 O1WA H1W1 108.9 . .
Cu2 O1WA H1W3 109.6 . .
H1W1 O1WA H1W3 109.5 . .
Cu2 O1WA H1W4 110.0 . .
H1W1 O1WA H1W4 141.1 . .
H1W3 O1WA H1W4 56.3 . .
Cu2 O1WA H1W6 109.3 . .
H1W1 O1WA H1W6 56.3 . .
H1W3 O1WA H1W6 141.1 . .
H1W4 O1WA H1W6 109.5 . .
Cu2 O2WA H2W2 109.5 . .
Cu2 O2WA H2W3 109.4 . .
H2W2 O2WA H2W3 109.5 . .
Cu2 O2WA H2W5 109.5 . .
H2W2 O2WA H2W5 141.1 . .
H2W3 O2WA H2W5 56.3 . .
Cu2 O2WA H2W6 109.6 . .
H2W2 O2WA H2W6 56.2 . .
H2W3 O2WA H2W6 141.0 . .
H2W5 O2WA H2W6 109.5 . .
Cu2 O1WB H1W7 109.3 . .
Cu2 O1WB H1W9 109.1 . .
H1W7 O1WB H1W9 109.5 . .
Cu2 O1WB H1WX 109.6 . .
H1W7 O1WB H1WX 141.1 . .
H1W9 O1WB H1WX 56.3 . .
Cu2 O1WB H1WZ 109.9 . .
H1W7 O1WB H1WZ 56.3 . .
H1W9 O1WB H1WZ 141.1 . .
H1WX O1WB H1WZ 109.5 . .
Cu2 O2WB H2W7 109.5 . .
Cu2 O2WB H2W8 109.6 . .
H2W7 O2WB H2W8 109.5 . .
Cu2 O2WB H2WX 109.5 . .
H2W7 O2WB H2WX 141.1 . .
H2W8 O2WB H2WX 56.3 . .
Cu2 O2WB H2WY 109.3 . .
H2W7 O2WB H2WY 56.3 . .
H2W8 O2WB H2WY 141.1 . .
H2WX O2WB H2WY 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.364(3) .
C1 N4 1.374(3) .
C1 C2 1.444(3) .
C2 C7 1.389(3) .
C2 C3 1.396(3) .
C3 C4 1.398(3) .
C3 H3 0.9300 .
C4 C5 1.369(3) .
C4 H4 0.9300 .
C5 C6 1.387(3) .
C5 N5 1.438(3) .
C6 C7 1.398(3) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 N5 1.337(3) .
C8 N6 1.345(3) .
C8 N6 1.348(3) 29_554
C9 C10 1.418(6) .
C9 H9A 0.9574 .
C9 H9B 0.9574 .
C9 H9C 0.9575 .
C9 H9D 0.9572 .
C9 H9E 0.9576 .
C9 H9F 0.9576 .
C9 H9A 0.9574 51
C9 H9A 0.9574 93_445
C9 H9A 0.9574 47_544
C9 H9B 0.9573 51
C9 H9B 0.9573 93_445
C9 H9B 0.9573 47_544
C9 H9C 0.9577 51
C9 H9C 0.9577 93_445
C9 H9C 0.9577 47_544
C9 H9D 0.9570 51
C9 H9D 0.9570 93_445
C9 H9D 0.9570 47_544
C9 H9E 0.9578 51
C9 H9E 0.9578 93_445
C9 H9E 0.9578 47_544
C9 H9F 0.9575 51
C9 H9F 0.9575 93_445
C9 H9F 0.9575 47_544
C10 N7 1.169(5) .
C11 C12 1.424(3) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 N8 1.165(3) .
Cl1 Cu1 2.4770(9) .
Cl1 Cu2 2.5914(3) .
Cl1 Cu2 2.5917(3) 99_575
Cl2 Cu1 2.5459(4) .
Cl2 Cu1 2.5459(4) 141_675
Cl2 Cu1 2.5459(4) 93_445
Cl2 Cu1 2.5459(4) 145_575
O3W H3WA 0.8500 .
O3W H3WB 0.8503 .
Cu1 N3 2.0590(18) 93_445
Cu1 N3 2.0590(18) 191_576
Cu1 N2 2.0609(18) .
Cu1 N2 2.0609(18) 99_575
Cu2 O1WA 2.098(10) .
Cu2 O2WB 2.102(7) .
Cu2 O2WA 2.107(8) .
Cu2 O1WB 2.113(10) .
Cu2 N1 2.2301(19) .
Cu2 N4 2.2632(18) 93_445
N1 N2 1.323(2) .
N2 N3 1.297(3) .
N3 N4 1.335(2) .
N8 N8 1.799(4) 13_455
O1WA H1W1 0.9600 .
O1WA H1W3 0.9601 .
O1WA H1W4 0.9600 .
O1WA H1W6 0.9599 .
O2WA H2W2 0.9600 .
O2WA H2W3 0.9600 .
O2WA H2W5 0.9599 .
O2WA H2W6 0.9600 .
O1WB H1W7 0.9600 .
O1WB H1W9 0.9600 .
O1WB H1WX 0.9600 .
O1WB H1WZ 0.9600 .
O2WB H2W7 0.9600 .
O2WB H2W8 0.9600 .
O2WB H2WX 0.9599 .
O2WB H2WY 0.9600 .
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_4
N1 C1 C2 C7 7.4(4) . .
N4 C1 C2 C7 -173.2(2) . .
N1 C1 C2 C3 -171.7(2) . .
N4 C1 C2 C3 7.7(4) . .
C7 C2 C3 C4 1.2(4) . .
C1 C2 C3 C4 -179.7(2) . .
C2 C3 C4 C5 -0.6(4) . .
C3 C4 C5 C6 -0.3(4) . .
C3 C4 C5 N5 -179.3(2) . .
C4 C5 C6 C7 0.4(4) . .
N5 C5 C6 C7 179.5(2) . .
C3 C2 C7 C6 -1.1(4) . .
C1 C2 C7 C6 179.8(2) . .
C5 C6 C7 C2 0.2(4) . .
N4 C1 N1 N2 2.3(2) . .
C2 C1 N1 N2 -178.2(2) . .
N4 C1 N1 Cu2 -171.72(17) . .
C2 C1 N1 Cu2 7.8(4) . .
C1 N1 N2 N3 -2.3(2) . .
Cu2 N1 N2 N3 173.76(13) . .
C1 N1 N2 Cu1 178.25(14) . .
Cu2 N1 N2 Cu1 -5.7(2) . .
N1 N2 N3 N4 1.6(2) . .
Cu1 N2 N3 N4 -179.01(13) . .
N1 N2 N3 Cu1 179.46(13) . 141_675
Cu1 N2 N3 Cu1 -1.1(2) . 141_675
N2 N3 N4 C1 0.0(2) . .
Cu1 N3 N4 C1 -177.92(14) 141_675 .
N2 N3 N4 Cu2 -174.17(13) . 47_544
Cu1 N3 N4 Cu2 8.0(2) 141_675 47_544
N1 C1 N4 N3 -1.4(2) . .
C2 C1 N4 N3 179.1(2) . .
N1 C1 N4 Cu2 169.15(17) . 47_544
C2 C1 N4 Cu2 -10.3(4) . 47_544
N6 C8 N5 C5 177.6(2) . .
N6 C8 N5 C5 3.6(4) 29_554 .
C4 C5 N5 C8 0.0(4) . .
C6 C5 N5 C8 -179.1(2) . .
N5 C8 N6 C8 -179.93(14) . 81_455
N6 C8 N6 C8 -6.4(5) 29_554 81_455
