#------------------------------------------------------------------------------
#$Date: 2023-07-26 04:17:24 +0300 (Wed, 26 Jul 2023) $
#$Revision: 285347 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/71/7247102.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_7247102
loop_
_publ_author_name
'Xia, Liang-hong'
'Wang, Yan-na'
'Yang, Xiao-ming'
'Liang, Lin-na'
'Li, Zhi-min'
'Zhang, Tong-lai'
_publ_section_title
;
 Cupric coordination compounds with multiple anions: a promising strategy
 for the regulation of energetic materials
;
_journal_issue                   32
_journal_name_full               'RSC Advances'
_journal_page_first              22549
_journal_page_last               22558
_journal_paper_doi               10.1039/D3RA01739G
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C15 H31 Cl4 Cu3 N31 O20'
_chemical_formula_weight         1298.13
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-11-21 deposited with the CCDC.	2023-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.2030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.0613(13)
_cell_length_b                   13.9583(8)
_cell_length_c                   14.5135(8)
_cell_measurement_reflns_used    7604
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.47
_cell_measurement_theta_min      2.28
_cell_volume                     4450.8(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1240
_diffrn_reflns_av_unetI/netI     0.0945
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            66258
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.052
_diffrn_reflns_theta_max         25.052
_diffrn_reflns_theta_min         2.028
_exptl_absorpt_coefficient_mu    1.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_description       Block
_exptl_crystal_F_000             2612
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         7873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0896P)²+33.7620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.2038
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4943
_reflns_number_total             7873
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra01739g2.cif
_cod_data_source_block           1_a_sq
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7247102
_shelx_shelxl_version_number     2014/7
_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   0.718
_shelx_estimated_absorpt_t_max   0.718
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 0.7292(4) 0.0424(6) 0.7582(6) 0.029(2) Uani 1 1 d . . . A 1
C2 C 0.6472(4) -0.0011(7) 0.8074(7) 0.036(2) Uani 1 1 d . . . A 1
C3 C 0.6299(4) 0.1351(6) 0.9122(6) 0.0265(19) Uani 1 1 d . . . A 1
H3A H 0.6516 0.1328 0.9734 0.032 Uiso 1 1 calc R U . A 1
H3B H 0.5901 0.1065 0.9159 0.032 Uiso 1 1 calc R U . A 1
C4 C 0.6226(4) 0.2356(6) 0.8825(6) 0.0240(19) Uani 1 1 d . . . A 1
C5 C 0.5841(4) 0.3791(6) 0.8579(6) 0.028(2) Uani 1 1 d . . . A 1
C6 C 0.5841(4) 0.5088(6) 0.6145(6) 0.030(2) Uani 1 1 d . . . A 1
C7 C 0.6079(4) 0.6449(6) 0.5687(6) 0.030(2) Uani 1 1 d . . . A 1
C8 C 0.6720(3) 0.6982(5) 0.7106(6) 0.027(2) Uani 1 1 d . . . A 1
H8A H 0.6524 0.7070 0.7671 0.033 Uiso 1 1 calc R U . A 1
H8B H 0.6736 0.7598 0.6799 0.033 Uiso 1 1 calc R U . A 1
C9 C 0.7343(3) 0.6614(6) 0.7329(5) 0.0222(18) Uani 1 1 d . . . A 1
C10 C 0.8320(4) 0.6493(6) 0.7678(6) 0.027(2) Uani 1 1 d . . . A 1
C11 C 0.9376(3) 0.4878(5) 0.6632(5) 0.0213(18) Uani 1 1 d . . . A 1
C12 C 1.0188(3) 0.4237(5) 0.7226(6) 0.0231(19) Uani 1 1 d . . . A 1
C13 C 0.9789(4) 0.3510(6) 0.8631(6) 0.027(2) Uani 1 1 d . . . A 1
H13A H 0.9814 0.3936 0.9161 0.032 Uiso 1 1 calc R U . A 1
H13B H 1.0158 0.3127 0.8667 0.032 Uiso 1 1 calc R U . A 1
C14 C 0.9248(4) 0.2864(6) 0.8662(5) 0.0228(18) Uani 1 1 d . . . A 1
C15 C 0.8671(4) 0.1665(6) 0.8984(5) 0.0218(18) Uani 1 1 d . . . A 1
Cl1 Cl 0.75446(11) 0.32162(18) 0.60646(16) 0.0412(6) Uani 1 1 d . . . A 1
Cu1 Cu 0.74392(4) 0.24984(7) 0.82635(7) 0.0238(3) Uani 1 1 d . . . A 1
Cu2 Cu 0.84111(4) 0.43200(7) 0.79241(7) 0.0241(3) Uani 1 1 d . . . A 1
Cu3 Cu 0.68804(4) 0.46904(7) 0.76434(7) 0.0265(3) Uani 1 1 d . . . A 1
N1 N 0.7794(4) 0.0414(6) 0.7105(5) 0.044(2) Uani 1 1 d . . . A 1
H1A H 0.8060 0.0863 0.7186 0.053 Uiso 1 1 calc R U . A 1
H1B H 0.7846 -0.0042 0.6721 0.053 Uiso 1 1 calc R U . A 1
N2 N 0.5985(4) -0.0527(6) 0.8229(6) 0.051(2) Uani 1 1 d . . . A 1
H2A H 0.5743 -0.0332 0.8622 0.062 Uiso 1 1 calc R U . A 1
H2B H 0.5911 -0.1055 0.7935 0.062 Uiso 1 1 calc R U . A 1
N3 N 0.6884(4) -0.0276(5) 0.7500(5) 0.0389(19) Uani 1 1 d . . . A 1
N4 N 0.7184(3) 0.1104(5) 0.8184(5) 0.0256(16) Uani 1 1 d . . . A 1
N5 N 0.6627(3) 0.0813(5) 0.8491(5) 0.0266(16) Uani 1 1 d . . . A 1
N6 N 0.6589(3) 0.2828(4) 0.8329(5) 0.0224(15) Uani 1 1 d . . . A 1
N7 N 0.6347(3) 0.3740(5) 0.8151(5) 0.0250(16) Uani 1 1 d . . . A 1
N8 N 0.5748(3) 0.2934(5) 0.8987(5) 0.0261(16) Uani 1 1 d . . . A 1
N9 N 0.5298(3) 0.2684(5) 0.9551(5) 0.039(2) Uani 1 1 d . . . A 1
H9A H 0.5031 0.3101 0.9681 0.046 Uiso 1 1 calc R U . A 1
H9B H 0.5285 0.2113 0.9771 0.046 Uiso 1 1 calc R U . A 1
N10 N 0.5472(3) 0.4531(5) 0.8597(6) 0.040(2) Uani 1 1 d . . . A 1
H10A H 0.5550 0.5050 0.8311 0.048 Uiso 1 1 calc R U . A 1
H10B H 0.5153 0.4496 0.8894 0.048 Uiso 1 1 calc R U . A 1
N11 N 0.5567(4) 0.4227(5) 0.6129(6) 0.044(2) Uani 1 1 d . . . A 1
H11A H 0.5638 0.3837 0.6585 0.053 Uiso 1 1 calc R U . A 1
H11B H 0.5320 0.4065 0.5662 0.053 Uiso 1 1 calc R U . A 1
N12 N 0.6101(3) 0.7275(6) 0.5196(6) 0.042(2) Uani 1 1 d . . . A 1
H12A H 0.6317 0.7748 0.5419 0.051 Uiso 1 1 calc R U . A 1
H12B H 0.5899 0.7325 0.4663 0.051 Uiso 1 1 calc R U . A 1
N13 N 0.5732(3) 0.5699(5) 0.5416(5) 0.0320(18) Uani 1 1 d . . . A 1
N14 N 0.6231(3) 0.5401(5) 0.6839(5) 0.0299(17) Uani 1 1 d . . . A 1
N15 N 0.6378(3) 0.6317(5) 0.6514(5) 0.0284(17) Uani 1 1 d . . . A 1
N16 N 0.7858(3) 0.7124(4) 0.7462(4) 0.0202(15) Uani 1 1 d . . . A 1
N17 N 0.7469(3) 0.5703(5) 0.7460(5) 0.0245(16) Uani 1 1 d . . . A 1
N18 N 0.8094(3) 0.5615(5) 0.7680(5) 0.0255(16) Uani 1 1 d . . . A 1
N19 N 0.8897(3) 0.6767(5) 0.7874(6) 0.040(2) Uani 1 1 d . . . A 1
H19A H 0.9075 0.6365 0.8290 0.061 Uiso 1 1 d R U . A 1
H19B H 0.9087 0.6745 0.7359 0.061 Uiso 1 1 d R U . A 1
N20 N 0.7945(4) 0.8096(6) 0.7288(6) 0.035(2) Uani 1 1 d . . . A 1
H20A H 0.777(4) 0.838(7) 0.775(7) 0.042 Uiso 1 1 d . U . B 1
H20B H 0.789(5) 0.820(7) 0.677(7) 0.042 Uiso 1 1 d . U . C 1
N21 N 0.8989(3) 0.5328(5) 0.5986(5) 0.0335(18) Uani 1 1 d . . . A 1
H21A H 0.8611 0.5392 0.6074 0.040 Uiso 1 1 calc R U . A 1
H21B H 0.9123 0.5548 0.5489 0.040 Uiso 1 1 calc R U . A 1
N22 N 1.0769(3) 0.3926(5) 0.7397(5) 0.0342(18) Uani 1 1 d . . . A 1
H22A H 1.0779 0.3306 0.7417 0.041 Uiso 1 1 d R U . A 1
H22B H 1.0981 0.4119 0.6959 0.041 Uiso 1 1 d R U . A 1
N23 N 0.9963(3) 0.4735(5) 0.6487(5) 0.0256(16) Uani 1 1 d . . . A 1
N24 N 0.9214(3) 0.4518(5) 0.7409(5) 0.0218(15) Uani 1 1 d . . . A 1
N25 N 0.9748(3) 0.4073(5) 0.7786(5) 0.0257(16) Uani 1 1 d . . . A 1
N26 N 0.9259(3) 0.1998(5) 0.9082(4) 0.0215(15) Uani 1 1 d . . . A 1
N27 N 0.8702(3) 0.3072(5) 0.8336(5) 0.0237(16) Uani 1 1 d . . . A 1
N28 N 0.8324(3) 0.2302(5) 0.8523(5) 0.0264(16) Uani 1 1 d . . . A 1
N29 N 0.8517(3) 0.0800(5) 0.9252(5) 0.0299(17) Uani 1 1 d . . . A 1
H29A H 0.8151 0.0596 0.9126 0.036 Uiso 1 1 calc R U . A 1
H29B H 0.8783 0.0441 0.9553 0.036 Uiso 1 1 calc R U . A 1
N30 N 0.9764(3) 0.1531(5) 0.9500(5) 0.0343(18) Uani 1 1 d . . . A 1
H30A H 1.0117 0.1793 0.9509 0.041 Uiso 1 1 calc R U . A 1
H30B H 0.9725 0.0979 0.9750 0.041 Uiso 1 1 calc R U . A 1
O1 O 0.7544(4) 0.2423(5) 0.6675(5) 0.068(2) Uani 1 1 d . . . A 1
O2 O 0.7519(3) 0.2891(5) 0.5153(4) 0.0473(18) Uani 1 1 d . . . A 1
O3 O 0.8057(3) 0.3793(6) 0.6304(5) 0.064(2) Uani 1 1 d . . . A 1
O4 O 0.7010(4) 0.3761(7) 0.6207(5) 0.074(3) Uani 1 1 d . . . A 1
O17 O 0.7585(2) 0.3928(4) 0.8262(4) 0.0241(13) Uani 1 1 d . . . A 1
H17 H 0.7590 0.4106 0.8916 0.036 Uiso 1 1 calc R U . A 1
N31 N 0.7118(4) 0.5577(7) 0.9842(6) 0.045(2) Uani 1 1 d . . . . .
Cl3 Cl 0.50591(12) 0.80239(18) 0.28608(18) 0.0458(6) Uani 1 1 d . . . . .
Cl4 Cl 0.94409(11) 0.34516(18) 0.13646(16) 0.0416(6) Uani 1 1 d . . . . .
Cl2 Cl 0.77160(15) 0.6497(2) 0.46906(19) 0.0607(8) Uani 1 1 d . . . D 2
O5 O 0.7491(6) 0.5526(8) 0.4735(10) 0.137(5) Uani 1 1 d . . . D 2
O6 O 0.8306(5) 0.6470(10) 0.4367(7) 0.121(4) Uani 1 1 d . . . D 2
O7 O 0.7312(5) 0.7047(9) 0.4098(6) 0.107(4) Uani 1 1 d . . . D 2
O8 O 0.7789(6) 0.6842(7) 0.5580(5) 0.106(4) Uani 1 1 d . . . D 2
O9 O 0.5345(3) 0.7259(5) 0.2399(6) 0.064(2) Uani 1 1 d . . . . .
O10 O 0.4483(4) 0.7704(6) 0.3128(6) 0.075(3) Uani 1 1 d . . . . .
O11 O 0.4954(3) 0.8792(5) 0.2243(5) 0.061(2) Uani 1 1 d . . . . .
O12 O 0.5443(4) 0.8309(6) 0.3642(6) 0.081(3) Uani 1 1 d . . . . .
O13 O 0.8944(7) 0.3427(13) 0.0726(12) 0.188(8) Uani 1 1 d . . . . .
O14 O 0.9288(11) 0.3702(10) 0.2175(8) 0.259(13) Uani 1 1 d . . . . .
O15 O 0.9620(9) 0.2533(8) 0.1379(12) 0.195(8) Uani 1 1 d . . . . .
O16 O 0.9860(5) 0.4087(9) 0.1016(8) 0.125(4) Uani 1 1 d . . . . .
O18 O 0.7493(4) 0.4875(7) 0.9903(6) 0.081(3) Uani 1 1 d . . . . .
O19 O 0.6742(3) 0.5647(5) 0.9167(5) 0.055(2) Uani 1 1 d . . . . .
O20 O 0.7111(4) 0.6119(6) 1.0512(5) 0.067(2) 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
N4 C1 N3 115.2(8) . . ?
N4 C1 N1 123.1(8) . . ?
N3 C1 N1 121.7(8) . . ?
N5 C2 N2 124.7(9) . . ?
N5 C2 N3 111.2(8) . . ?
N2 C2 N3 124.0(9) . . ?
N5 C3 C4 111.1(7) . . ?
N5 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
N5 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N6 C4 N8 108.6(7) . . ?
N6 C4 C3 126.0(7) . . ?
N8 C4 C3 125.3(7) . . ?
N10 C5 N7 126.8(8) . . ?
N10 C5 N8 124.4(8) . . ?
N7 C5 N8 108.8(7) . . ?
N14 C6 N11 124.3(8) . . ?
N14 C6 N13 115.8(8) . . ?
N11 C6 N13 119.9(8) . . ?
N15 C7 N13 112.5(8) . . ?
N15 C7 N12 123.5(8) . . ?
N13 C7 N12 123.9(8) . . ?
N15 C8 C9 109.6(7) . . ?
N15 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
N15 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
N17 C9 N16 109.2(7) . . ?
N17 C9 C8 123.3(7) . . ?
N16 C9 C8 127.4(7) . . ?
N18 C10 N19 128.0(8) . . ?
N18 C10 N16 109.0(7) . . ?
N19 C10 N16 122.9(8) . . ?
N24 C11 N23 114.7(7) . . ?
N24 C11 N21 124.4(7) . . ?
N23 C11 N21 120.8(7) . . ?
N23 C12 N25 109.8(6) . . ?
N23 C12 N22 126.2(7) . . ?
N25 C12 N22 124.0(8) . . ?
N25 C13 C14 111.2(6) . . ?
N25 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N25 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N27 C14 N26 110.3(7) . . ?
N27 C14 C13 125.1(7) . . ?
N26 C14 C13 124.6(7) . . ?
N28 C15 N29 127.9(8) . . ?
N28 C15 N26 108.9(7) . . ?
N29 C15 N26 122.9(7) . . ?
O2 Cl1 O3 112.5(4) . . ?
O2 Cl1 O1 109.7(5) . . ?
O3 Cl1 O1 109.8(5) . . ?
O2 Cl1 O4 110.3(4) . . ?
O3 Cl1 O4 108.3(5) . . ?
O1 Cl1 O4 106.1(5) . . ?
N6 Cu1 N28 165.2(3) . . ?
N6 Cu1 O17 85.4(2) . . ?
N28 Cu1 O17 89.0(2) . . ?
N6 Cu1 N4 88.0(3) . . ?
N28 Cu1 N4 98.2(3) . . ?
O17 Cu1 N4 172.5(2) . . ?
N6 Cu1 O1 104.0(3) . . ?
N28 Cu1 O1 89.8(3) . . ?
O17 Cu1 O1 90.8(2) . . ?
N4 Cu1 O1 87.3(3) . . ?
N27 Cu2 N18 172.3(3) . . ?
N27 Cu2 N24 87.7(3) . . ?
N18 Cu2 N24 96.8(3) . . ?
N27 Cu2 O17 87.8(2) . . ?
N18 Cu2 O17 88.8(2) . . ?
N24 Cu2 O17 169.3(3) . . ?
N17 Cu3 N7 165.8(3) . . ?
N17 Cu3 N14 90.7(3) . . ?
N7 Cu3 N14 97.5(3) . . ?
N17 Cu3 O17 87.0(2) . . ?
N7 Cu3 O17 86.6(2) . . ?
N14 Cu3 O17 171.1(3) . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C2 N2 H2A 120.0 . . ?
C2 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C1 N3 C2 103.6(7) . . ?
C1 N4 N5 102.5(6) . . ?
C1 N4 Cu1 131.3(6) . . ?
N5 N4 Cu1 120.4(5) . . ?
C2 N5 N4 107.5(7) . . ?
C2 N5 C3 128.5(7) . . ?
N4 N5 C3 124.0(6) . . ?
C4 N6 N7 108.6(6) . . ?
C4 N6 Cu1 123.5(5) . . ?
N7 N6 Cu1 124.2(5) . . ?
C5 N7 N6 106.7(6) . . ?
C5 N7 Cu3 134.3(6) . . ?
N6 N7 Cu3 116.9(4) . . ?
C5 N8 C4 107.3(6) . . ?
C5 N8 N9 128.4(7) . . ?
C4 N8 N9 124.0(7) . . ?
N8 N9 H9A 120.0 . . ?
N8 N9 H9B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
C5 N10 H10A 120.0 . . ?
C5 N10 H10B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
C6 N11 H11A 120.0 . . ?
C6 N11 H11B 120.0 . . ?
H11A N11 H11B 120.0 . . ?
C7 N12 H12A 120.0 . . ?
C7 N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
C7 N13 C6 101.9(7) . . ?
C6 N14 N15 101.4(7) . . ?
C6 N14 Cu3 130.4(6) . . ?
N15 N14 Cu3 117.6(5) . . ?
C7 N15 N14 108.4(7) . . ?
C7 N15 C8 130.1(7) . . ?
N14 N15 C8 120.8(7) . . ?
C9 N16 C10 107.3(6) . . ?
C9 N16 N20 128.3(7) . . ?
C10 N16 N20 123.9(7) . . ?
C9 N17 N18 108.1(6) . . ?
C9 N17 Cu3 126.0(5) . . ?
N18 N17 Cu3 124.2(5) . . ?
C10 N18 N17 106.4(6) . . ?
C10 N18 Cu2 136.7(6) . . ?
N17 N18 Cu2 116.9(5) . . ?
C10 N19 H19A 108.6 . . ?
C10 N19 H19B 109.0 . . ?
H19A N19 H19B 109.5 . . ?
N16 N20 H20A 103(6) . . ?
N16 N20 H20B 110(8) . . ?
H20A N20 H20B 127(10) . . ?
C11 N21 H21A 120.0 . . ?
C11 N21 H21B 120.0 . . ?
H21A N21 H21B 120.0 . . ?
C12 N22 H22A 110.3 . . ?
C12 N22 H22B 109.4 . . ?
H22A N22 H22B 108.7 . . ?
C12 N23 C11 104.2(6) . . ?
C11 N24 N25 102.8(6) . . ?
C11 N24 Cu2 133.7(5) . . ?
N25 N24 Cu2 122.3(5) . . ?
C12 N25 N24 108.5(6) . . ?
C12 N25 C13 127.6(7) . . ?
N24 N25 C13 123.9(6) . . ?
C14 N26 C15 106.1(6) . . ?
C14 N26 N30 126.9(7) . . ?
C15 N26 N30 127.0(7) . . ?
C14 N27 N28 108.0(6) . . ?
C14 N27 Cu2 126.2(6) . . ?
N28 N27 Cu2 124.4(5) . . ?
C15 N28 N27 106.7(6) . . ?
C15 N28 Cu1 135.3(5) . . ?
N27 N28 Cu1 116.9(5) . . ?
C15 N29 H29A 120.0 . . ?
C15 N29 H29B 120.0 . . ?
H29A N29 H29B 120.0 . . ?
N26 N30 H30A 120.0 . . ?
N26 N30 H30B 120.0 . . ?
H30A N30 H30B 120.0 . . ?
Cl1 O1 Cu1 125.9(5) . . ?
Cu2 O17 Cu1 114.7(3) . . ?
Cu2 O17 Cu3 115.3(3) . . ?
Cu1 O17 Cu3 113.8(2) . . ?
Cu2 O17 H17 103.7 . . ?
Cu1 O17 H17 103.7 . . ?
Cu3 O17 H17 103.7 . . ?
O19 N31 O20 121.6(9) . . ?
O19 N31 O18 120.1(9) . . ?
O20 N31 O18 118.0(9) . . ?
O11 Cl3 O12 110.5(5) . . ?
O11 Cl3 O10 108.2(5) . . ?
O12 Cl3 O10 110.7(6) . . ?
O11 Cl3 O9 108.9(5) . . ?
O12 Cl3 O9 109.1(5) . . ?
O10 Cl3 O9 109.4(5) . . ?
O14 Cl4 O15 110.1(10) . . ?
O14 Cl4 O13 111.1(14) . . ?
O15 Cl4 O13 101.7(12) . . ?
O14 Cl4 O16 112.9(8) . . ?
O15 Cl4 O16 113.9(9) . . ?
O13 Cl4 O16 106.5(8) . . ?
O8 Cl2 O7 113.3(7) . . ?
O8 Cl2 O6 106.7(8) . . ?
O7 Cl2 O6 111.1(6) . . ?
O8 Cl2 O5 107.3(8) . . ?
O7 Cl2 O5 109.7(8) . . ?
O6 Cl2 O5 108.5(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
C1 N4 1.326(10) . ?
C1 N3 1.326(11) . ?
C1 N1 1.359(11) . ?
C2 N5 1.330(11) . ?
C2 N2 1.330(12) . ?
C2 N3 1.338(12) . ?
C3 N5 1.430(10) . ?
C3 C4 1.472(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N6 1.304(10) . ?
C4 N8 1.364(10) . ?
C5 N10 1.317(11) . ?
C5 N7 1.328(10) . ?
C5 N8 1.359(11) . ?
C6 N14 1.337(11) . ?
C6 N11 1.344(11) . ?
C6 N13 1.363(11) . ?
C7 N15 1.330(11) . ?
C7 N13 1.335(11) . ?
C7 N12 1.358(11) . ?
C8 N15 1.432(11) . ?
C8 C9 1.476(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N17 1.311(10) . ?
C9 N16 1.339(10) . ?
C10 N18 1.323(10) . ?
C10 N19 1.334(11) . ?
C10 N16 1.361(10) . ?
C11 N24 1.314(10) . ?
C11 N23 1.346(10) . ?
C11 N21 1.362(10) . ?
C12 N23 1.336(10) . ?
C12 N25 1.342(10) . ?
C12 N22 1.355(10) . ?
C13 N25 1.452(10) . ?
C13 C14 1.501(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N27 1.287(10) . ?
C14 N26 1.353(10) . ?
C15 N28 1.316(10) . ?
C15 N29 1.322(10) . ?
C15 N26 1.374(10) . ?
Cl1 O2 1.395(6) . ?
Cl1 O3 1.406(7) . ?
Cl1 O1 1.418(7) . ?
Cl1 O4 1.433(7) . ?
Cu1 N6 1.941(6) . ?
Cu1 N28 1.973(7) . ?
Cu1 O17 2.022(6) . ?
Cu1 N4 2.026(7) . ?
Cu1 O1 2.341(7) . ?
Cu2 N27 1.932(6) . ?
Cu2 N18 1.959(7) . ?
Cu2 N24 2.003(6) . ?
Cu2 O17 2.006(5) . ?
Cu3 N17 1.953(7) . ?
Cu3 N7 1.961(6) . ?
Cu3 N14 2.024(7) . ?
Cu3 O17 2.025(5) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N4 N5 1.405(9) . ?
N6 N7 1.396(9) . ?
N8 N9 1.388(9) . ?
N9 H9A 0.8600 . ?
N9 H9B 0.8600 . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
N11 H11A 0.8600 . ?
N11 H11B 0.8600 . ?
N12 H12A 0.8600 . ?
N12 H12B 0.8600 . ?
N14 N15 1.412(9) . ?
N16 N20 1.398(10) . ?
N17 N18 1.394(9) . ?
N19 H19A 0.8900 . ?
N19 H19B 0.8900 . ?
N20 H20A 0.90(10) . ?
N20 H20B 0.77(10) . ?
N21 H21A 0.8600 . ?
N21 H21B 0.8600 . ?
N22 H22A 0.8667 . ?
N22 H22B 0.8661 . ?
N24 N25 1.398(9) . ?
N26 N30 1.382(9) . ?
N27 N28 1.402(9) . ?
N29 H29A 0.8600 . ?
N29 H29B 0.8600 . ?
N30 H30A 0.8600 . ?
N30 H30B 0.8600 . ?
O17 H17 0.9800 . ?
N31 O19 1.228(10) . ?
N31 O20 1.234(10) . ?
N31 O18 1.280(11) . ?
Cl3 O11 1.403(7) . ?
Cl3 O12 1.410(8) . ?
Cl3 O10 1.434(8) . ?
Cl3 O9 1.436(8) . ?
Cl4 O14 1.300(11) . ?
Cl4 O15 1.341(11) . ?
Cl4 O13 1.371(13) . ?
Cl4 O16 1.408(9) . ?
Cl2 O8 1.373(8) . ?
Cl2 O7 1.409(9) . ?
Cl2 O6 1.424(10) . ?
Cl2 O5 1.446(11) . ?
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
N5 C3 C4 N6 -27.1(12) . . . . ?
N5 C3 C4 N8 149.4(8) . . . . ?
N15 C8 C9 N17 -36.5(11) . . . . ?
N15 C8 C9 N16 146.1(8) . . . . ?
N25 C13 C14 N27 -34.9(11) . . . . ?
N25 C13 C14 N26 148.7(7) . . . . ?
N4 C1 N3 C2 1.8(10) . . . . ?
N1 C1 N3 C2 179.5(8) . . . . ?
N5 C2 N3 C1 -0.3(10) . . . . ?
N2 C2 N3 C1 -178.1(9) . . . . ?
N3 C1 N4 N5 -2.4(10) . . . . ?
N1 C1 N4 N5 179.9(8) . . . . ?
N3 C1 N4 Cu1 -154.6(6) . . . . ?
N1 C1 N4 Cu1 27.7(13) . . . . ?
N2 C2 N5 N4 176.6(8) . . . . ?
N3 C2 N5 N4 -1.1(10) . . . . ?
N2 C2 N5 C3 -4.8(15) . . . . ?
N3 C2 N5 C3 177.4(8) . . . . ?
C1 N4 N5 C2 2.0(9) . . . . ?
Cu1 N4 N5 C2 158.1(6) . . . . ?
C1 N4 N5 C3 -176.6(7) . . . . ?
Cu1 N4 N5 C3 -20.5(10) . . . . ?
C4 C3 N5 C2 -128.0(9) . . . . ?
C4 C3 N5 N4 50.2(10) . . . . ?
N8 C4 N6 N7 -0.3(9) . . . . ?
C3 C4 N6 N7 176.8(8) . . . . ?
N8 C4 N6 Cu1 158.9(5) . . . . ?
C3 C4 N6 Cu1 -24.1(12) . . . . ?
N10 C5 N7 N6 179.4(8) . . . . ?
N8 C5 N7 N6 -2.2(9) . . . . ?
N10 C5 N7 Cu3 17.0(14) . . . . ?
N8 C5 N7 Cu3 -164.7(6) . . . . ?
C4 N6 N7 C5 1.6(9) . . . . ?
Cu1 N6 N7 C5 -157.4(6) . . . . ?
C4 N6 N7 Cu3 167.6(6) . . . . ?
Cu1 N6 N7 Cu3 8.6(8) . . . . ?
N10 C5 N8 C4 -179.5(8) . . . . ?
N7 C5 N8 C4 2.0(9) . . . . ?
N10 C5 N8 N9 -5.9(14) . . . . ?
N7 C5 N8 N9 175.7(8) . . . . ?
N6 C4 N8 C5 -1.0(9) . . . . ?
C3 C4 N8 C5 -178.1(8) . . . . ?
N6 C4 N8 N9 -175.0(7) . . . . ?
C3 C4 N8 N9 7.9(13) . . . . ?
N15 C7 N13 C6 -0.1(9) . . . . ?
N12 C7 N13 C6 -176.8(8) . . . . ?
N14 C6 N13 C7 -0.4(10) . . . . ?
N11 C6 N13 C7 -179.7(8) . . . . ?
N11 C6 N14 N15 179.9(8) . . . . ?
N13 C6 N14 N15 0.7(9) . . . . ?
N11 C6 N14 Cu3 37.6(13) . . . . ?
N13 C6 N14 Cu3 -141.6(6) . . . . ?
N13 C7 N15 N14 0.6(9) . . . . ?
N12 C7 N15 N14 177.3(7) . . . . ?
N13 C7 N15 C8 -169.6(8) . . . . ?
N12 C7 N15 C8 7.1(14) . . . . ?
C6 N14 N15 C7 -0.7(8) . . . . ?
Cu3 N14 N15 C7 147.6(6) . . . . ?
C6 N14 N15 C8 170.5(7) . . . . ?
Cu3 N14 N15 C8 -41.2(9) . . . . ?
C9 C8 N15 C7 -124.3(9) . . . . ?
C9 C8 N15 N14 66.6(10) . . . . ?
N17 C9 N16 C10 0.5(9) . . . . ?
C8 C9 N16 C10 178.2(8) . . . . ?
N17 C9 N16 N20 171.6(8) . . . . ?
C8 C9 N16 N20 -10.7(14) . . . . ?
N18 C10 N16 C9 -0.1(9) . . . . ?
N19 C10 N16 C9 -178.5(8) . . . . ?
N18 C10 N16 N20 -171.7(7) . . . . ?
N19 C10 N16 N20 9.9(13) . . . . ?
N16 C9 N17 N18 -0.6(9) . . . . ?
C8 C9 N17 N18 -178.5(7) . . . . ?
N16 C9 N17 Cu3 164.5(5) . . . . ?
C8 C9 N17 Cu3 -13.3(12) . . . . ?
N19 C10 N18 N17 178.1(8) . . . . ?
N16 C10 N18 N17 -0.2(9) . . . . ?
N19 C10 N18 Cu2 -0.6(15) . . . . ?
N16 C10 N18 Cu2 -178.9(6) . . . . ?
C9 N17 N18 C10 0.5(9) . . . . ?
Cu3 N17 N18 C10 -165.0(6) . . . . ?
C9 N17 N18 Cu2 179.5(5) . . . . ?
Cu3 N17 N18 Cu2 14.0(8) . . . . ?
N25 C12 N23 C11 1.0(9) . . . . ?
N22 C12 N23 C11 -179.6(8) . . . . ?
N24 C11 N23 C12 0.8(9) . . . . ?
N21 C11 N23 C12 -176.7(7) . . . . ?
N23 C11 N24 N25 -2.1(9) . . . . ?
N21 C11 N24 N25 175.3(7) . . . . ?
N23 C11 N24 Cu2 -169.4(6) . . . . ?
N21 C11 N24 Cu2 7.9(13) . . . . ?
N23 C12 N25 N24 -2.3(9) . . . . ?
N22 C12 N25 N24 178.3(7) . . . . ?
N23 C12 N25 C13 175.9(7) . . . . ?
N22 C12 N25 C13 -3.5(13) . . . . ?
C11 N24 N25 C12 2.5(8) . . . . ?
Cu2 N24 N25 C12 171.7(5) . . . . ?
C11 N24 N25 C13 -175.7(7) . . . . ?
Cu2 N24 N25 C13 -6.5(10) . . . . ?
C14 C13 N25 C12 -135.0(8) . . . . ?
C14 C13 N25 N24 42.9(10) . . . . ?
N27 C14 N26 C15 0.7(9) . . . . ?
C13 C14 N26 C15 177.5(7) . . . . ?
N27 C14 N26 N30 178.9(7) . . . . ?
C13 C14 N26 N30 -4.3(12) . . . . ?
N28 C15 N26 C14 0.3(9) . . . . ?
N29 C15 N26 C14 174.7(7) . . . . ?
N28 C15 N26 N30 -177.9(7) . . . . ?
N29 C15 N26 N30 -3.5(12) . . . . ?
N26 C14 N27 N28 -1.4(9) . . . . ?
C13 C14 N27 N28 -178.2(7) . . . . ?
N26 C14 N27 Cu2 165.3(5) . . . . ?
C13 C14 N27 Cu2 -11.5(12) . . . . ?
N29 C15 N28 N27 -175.2(8) . . . . ?
N26 C15 N28 N27 -1.1(8) . . . . ?
N29 C15 N28 Cu1 17.9(13) . . . . ?
N26 C15 N28 Cu1 -168.0(6) . . . . ?
C14 N27 N28 C15 1.5(8) . . . . ?
Cu2 N27 N28 C15 -165.5(5) . . . . ?
C14 N27 N28 Cu1 171.3(5) . . . . ?
Cu2 N27 N28 Cu1 4.2(8) . . . . ?
O2 Cl1 O1 Cu1 -170.6(5) . . . . ?
O3 Cl1 O1 Cu1 65.3(7) . . . . ?
O4 Cl1 O1 Cu1 -51.5(7) . . . . ?
