#------------------------------------------------------------------------------
#$Date: 2022-08-16 01:57:21 +0300 (Tue, 16 Aug 2022) $
#$Revision: 277250 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/09/7710976.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_7710976
loop_
_publ_author_name
'Stephan, Michel'
'Dammannn, Wiebke'
'Burger, Peter'
_publ_section_title
;
 Synthesis and Reactivity of Dinuclear Copper(I) Pyridine, Diimine
 Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02307E
_journal_year                    2022
_chemical_formula_moiety         'C48 H66 Cl Cu2 N6, Cl2 Cu, C H2 Cl2'
_chemical_formula_sum            'C49 H68 Cl5 Cu3 N6'
_chemical_formula_weight         1108.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2c80nb
_audit_creation_date             2021-11-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-06-28 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.4530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.448(2)
_cell_length_b                   11.4613(9)
_cell_length_c                   37.179(3)
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.16
_cell_volume                     10500.7(14)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.937
_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  0.0696
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            160292
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.860
_diffrn_reflns_theta_min         1.112
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1097 before and 0.0532 after correction. The Ratio of minimum to maximum transmission is 0.8746. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       bar
_exptl_crystal_F_000             4608
_exptl_crystal_recrystallization_method 'DCM/n-hexane diffusion'
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1195
_refine_ls_number_reflns         25824
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0411
_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)+(0.0319P)²+10.7358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0942
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18206
_reflns_number_total             25824
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02307e2.cif
_cod_data_source_block           ms_25_1
_cod_database_code               7710976
_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_max   0.921
_shelx_estimated_absorpt_t_min   0.624
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cu4-Cl4 \\sim Cu3-Cl3 \\sim Cu4-Cl5 \\sim Cu3-Cl2
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Cu4 \\sim Cl4 \\sim Cl3 \\sim Cu3 \\sim Cl5 \\sim Cl2: within 1.7A with sigma
of 0.001 and sigma for terminal atoms of 0.001 within 1.7A
4. Others
 Sof(Cl4)=Sof(Cu4)=Sof(Cl5)=1-FVAR(1)
 Sof(Cu3)=Sof(Cl2)=Sof(Cl3)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C01T(H01E,H01F), C02I(H02F,H02G), C024(H02Z,H), C027(H02,HA), C01O(H01K,H01L),
  C01U(H01M,H01O), C01V(H01P,H01R), C02G(H3,HD), C03H(H18,H28), C03F(H19,H29)
5.b Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C01C(H01C), C01J(H01J), C01N(H01N), C01S(H01S), C01W(H01W),
 C02A(H02A), C02C(H02C), C013(H013), C020(H020), C01B(H01G), C01F(H01H),
 C01I(H01I), C01Q(H01Q), C02D(H1), C02J(H4), C02S(H9), C022(H022), C023(H023),
 C026(H026)
5.c Idealised Me refined as rotating group:
 C01P(H01A,H01B,H01D), C02E(H02B,H02D,H02E), C02M(H02H,H02I,H02J), C02R(H02K,
 H02L,H02M), C02U(H02N,H02O,H02P), C02X(H02Q,H02R,H02S), C02Y(H02T,H02U,H02V),
 C02Z(H02W,H02X,H02Y), C03C(H03A,H03B,H03C), C03D(H03D,H03E,H03F), C03E(H03G,
 H03H,H03I), C031(H03J,H03K,H03L), C032(H03M,H03N,H03O), C035(H03P,H03Q,H03R),
 C037(H03S,H03T,H03U), C038(H03V,H03W,H03X), C02F(H2,HB,HC), C02L(H5,HE,HF),
 C02N(H6,HG,HH), C02O(H7,HI,HJ), C02P(H8,HK,HL), C02T(H10,HM,HN), C02V(H11,HO,
 HP), C03A(H03Y,HQ,HR), C03B(H03Z,HS,HT), C03G(H03,HU,HV), C03I(H12,HW,HX),
 C029(H13,HY,HZ), C033(H14,H20,H21), C034(H15,H22,H23), C036(H16,H24,H25),
 C039(H17,H26,H27)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Cu1 Cu 0.92311(2) 0.01929(3) 0.40868(2) 0.01527(7) Uani 1 1 d . . . . .
Cu2 Cu 0.88215(2) 0.23344(3) 0.41038(2) 0.01674(7) Uani 1 1 d . . . . .
Cl1 Cl 0.93659(3) 0.13876(6) 0.45737(2) 0.01959(14) Uani 1 1 d . . . . .
N5 N 0.82900(8) 0.24431(17) 0.36044(6) 0.0123(4) Uani 1 1 d . . . . .
N2 N 0.89377(8) -0.00978(17) 0.35423(6) 0.0130(4) Uani 1 1 d . . . . .
N3 N 0.84755(9) -0.08069(17) 0.40524(6) 0.0138(4) Uani 1 1 d . . . . .
N1 N 0.99431(8) 0.03086(18) 0.38408(6) 0.0149(5) Uani 1 1 d . . . . .
N6 N 0.79438(9) 0.22177(18) 0.42067(6) 0.0165(5) Uani 1 1 d . . . . .
N4 N 0.92961(8) 0.31953(17) 0.37446(6) 0.0139(4) Uani 1 1 d . . . . .
C00T C 0.84388(10) -0.0007(2) 0.27921(7) 0.0132(5) Uani 1 1 d . . . . .
C00U C 0.81453(10) 0.0139(2) 0.23955(7) 0.0126(5) Uani 1 1 d . . . . .
C00V C 0.77808(10) 0.2041(2) 0.35563(7) 0.0129(5) Uani 1 1 d . . . . .
C00W C 0.81666(10) -0.0468(2) 0.30426(7) 0.0137(5) Uani 1 1 d . . . . .
H00W H 0.780822 -0.076327 0.295756 0.016 Uiso 1 1 calc R U . . .
C00X C 0.84296(10) -0.0487(2) 0.34202(7) 0.0127(5) Uani 1 1 d . . . . .
C00Z C 0.92297(10) 0.0214(2) 0.33017(7) 0.0125(5) Uani 1 1 d . . . . .
C01C C 0.81855(10) 0.2429(2) 0.29491(7) 0.0133(5) Uani 1 1 d . . . . .
H01C H 0.832259 0.262612 0.274159 0.016 Uiso 1 1 calc R U . . .
C01D C 0.76848(10) 0.1870(2) 0.28971(7) 0.0123(5) Uani 1 1 d . . . . .
C01E C 0.75979(10) 0.1912(2) 0.39092(7) 0.0154(5) Uani 1 1 d . . . . .
C01H C 0.98123(10) 0.0492(2) 0.34892(7) 0.0145(5) Uani 1 1 d . . . . .
C01J C 0.65455(11) 0.1559(2) 0.20321(8) 0.0190(6) Uani 1 1 d . . . . .
H01J H 0.617597 0.179079 0.195464 0.023 Uiso 1 1 calc R U . . .
C01L C 0.73831(10) 0.1438(2) 0.25236(7) 0.0131(5) Uani 1 1 d . . . . .
C01N C 0.74684(10) 0.1742(2) 0.32058(7) 0.0133(5) Uani 1 1 d . . . . .
H01N H 0.711019 0.145335 0.317588 0.016 Uiso 1 1 calc R U . . .
C01P C 1.01775(10) 0.0920(2) 0.32540(7) 0.0184(6) Uani 1 1 d . . . . .
H01A H 1.009153 0.173559 0.318470 0.028 Uiso 1 1 calc R U . . .
H01B H 1.012115 0.044197 0.302895 0.028 Uiso 1 1 calc R U . . .
H01D H 1.055698 0.085974 0.339538 0.028 Uiso 1 1 calc R U . . .
C01S C 0.67860(11) 0.0987(2) 0.17924(8) 0.0187(6) Uani 1 1 d . . . . .
H01S H 0.658767 0.087271 0.154232 0.022 Uiso 1 1 calc R U . . .
C01T C 1.04878(10) 0.0500(2) 0.40763(7) 0.0164(5) Uani 1 1 d . . . . .
H01E H 1.046491 0.100437 0.428797 0.020 Uiso 1 1 calc R U . . .
H01F H 1.070884 0.091190 0.393158 0.020 Uiso 1 1 calc R U . . .
C01W C 0.68529(10) 0.1801(2) 0.23957(7) 0.0164(6) Uani 1 1 d . . . . .
H01W H 0.668919 0.222889 0.255791 0.020 Uiso 1 1 calc R U . . .
C01X C 0.73234(10) 0.0563(2) 0.19091(7) 0.0152(5) Uani 1 1 d . . . . .
C02A C 0.75603(11) -0.0019(2) 0.16525(7) 0.0183(6) Uani 1 1 d . . . . .
H02A H 0.735842 -0.010243 0.140182 0.022 Uiso 1 1 calc R U . . .
C02B C 0.85275(11) -0.2275(2) 0.45571(7) 0.0182(6) Uani 1 1 d . . . . .
C02C C 0.80704(11) -0.0461(2) 0.17583(7) 0.0181(6) Uani 1 1 d . . . . .
H02C H 0.823186 -0.080793 0.157994 0.022 Uiso 1 1 calc R U . . .
C02E C 0.92652(11) 0.3562(2) 0.30753(7) 0.0194(6) Uani 1 1 d . . . . .
H02B H 0.904347 0.420828 0.294720 0.029 Uiso 1 1 calc R U . . .
H02D H 0.924873 0.290914 0.290242 0.029 Uiso 1 1 calc R U . . .
H02E H 0.964227 0.382028 0.316547 0.029 Uiso 1 1 calc R U . . .
C02I C 0.98690(10) 0.3518(2) 0.38777(7) 0.0164(6) Uani 1 1 d . . . . .
H02F H 1.003500 0.353834 0.366369 0.020 Uiso 1 1 calc R U . . .
H02G H 1.005807 0.290857 0.405098 0.020 Uiso 1 1 calc R U . . .
C02M C 1.12786(11) -0.0337(2) 0.45282(8) 0.0213(6) Uani 1 1 d . . . . .
H02H H 1.149572 0.022784 0.442945 0.032 Uiso 1 1 calc R U . . .
H02I H 1.149380 -0.104232 0.460790 0.032 Uiso 1 1 calc R U . . .
H02J H 1.117194 0.000589 0.474093 0.032 Uiso 1 1 calc R U . . .
C02Q C 0.99594(11) 0.4706(2) 0.40763(8) 0.0195(6) Uani 1 1 d . . . . .
C02R C 0.76025(11) -0.1334(2) 0.36000(8) 0.0221(6) Uani 1 1 d . . . . .
H02K H 0.759585 -0.203830 0.344945 0.033 Uiso 1 1 calc R U . . .
H02L H 0.736895 -0.073698 0.345226 0.033 Uiso 1 1 calc R U . . .
H02M H 0.747010 -0.152207 0.381913 0.033 Uiso 1 1 calc R U . . .
C02U C 0.82721(13) -0.2544(2) 0.48798(8) 0.0257(7) Uani 1 1 d . . . . .
H02N H 0.833725 -0.188987 0.505521 0.038 Uiso 1 1 calc R U . . .
H02O H 0.843514 -0.325401 0.500694 0.038 Uiso 1 1 calc R U . . .
H02P H 0.788053 -0.265900 0.478373 0.038 Uiso 1 1 calc R U . . .
C02X C 1.03950(12) -0.1389(2) 0.43999(8) 0.0249(7) Uani 1 1 d . . . . .
H02Q H 1.027584 -0.092338 0.458603 0.037 Uiso 1 1 calc R U . . .
H02R H 1.059176 -0.207835 0.451891 0.037 Uiso 1 1 calc R U . . .
H02S H 1.007784 -0.163590 0.420607 0.037 Uiso 1 1 calc R U . . .
C02Y C 0.70352(11) 0.1455(3) 0.38798(8) 0.0284(7) Uani 1 1 d . . . . .
H02T H 0.704051 0.060014 0.387602 0.043 Uiso 1 1 calc R U . . .
H02U H 0.679016 0.174394 0.365045 0.043 Uiso 1 1 calc R U . . .
H02V H 0.690816 0.172280 0.409384 0.043 Uiso 1 1 calc R U . . .
C02Z C 1.05751(11) 0.4870(3) 0.42202(9) 0.0286(7) Uani 1 1 d . . . . .
H02W H 1.072327 0.424682 0.439709 0.043 Uiso 1 1 calc R U . . .
H02X H 1.064978 0.562797 0.434421 0.043 Uiso 1 1 calc R U . . .
H02Y H 1.074518 0.483831 0.401119 0.043 Uiso 1 1 calc R U . . .
C03C C 0.84304(12) 0.3865(2) 0.48213(8) 0.0261(7) Uani 1 1 d . . . . .
H03A H 0.868295 0.331372 0.497682 0.039 Uiso 1 1 calc R U . . .
H03B H 0.845126 0.461758 0.494892 0.039 Uiso 1 1 calc R U . . .
H03C H 0.852753 0.396819 0.458426 0.039 Uiso 1 1 calc R U . . .
C03D C 0.97347(13) 0.5684(2) 0.38045(9) 0.0345(8) Uani 1 1 d . . . . .
H03D H 0.992390 0.568935 0.360496 0.052 Uiso 1 1 calc R U . . .
H03E H 0.978954 0.643371 0.393513 0.052 Uiso 1 1 calc R U . . .
H03F H 0.934597 0.555777 0.369833 0.052 Uiso 1 1 calc R U . . .
C03E C 0.96989(14) 0.4716(3) 0.44028(9) 0.0353(8) Uani 1 1 d . . . . .
H03G H 0.930625 0.460567 0.431175 0.053 Uiso 1 1 calc R U . . .
H03H H 0.977129 0.546588 0.453245 0.053 Uiso 1 1 calc R U . . .
H03I H 0.985152 0.408332 0.457441 0.053 Uiso 1 1 calc R U . . .
C013 C 0.89893(10) 0.0276(2) 0.29230(7) 0.0136(5) Uani 1 1 d . . . . .
H013 H 0.919587 0.050879 0.275480 0.016 Uiso 1 1 calc R U . . .
C014 C 0.90520(10) 0.3173(2) 0.33990(7) 0.0132(5) Uani 1 1 d . . . . .
C015 C 0.76285(10) 0.0722(2) 0.22868(7) 0.0125(5) Uani 1 1 d . . . . .
C016 C 0.84828(10) 0.2695(2) 0.33083(7) 0.0127(5) Uani 1 1 d . . . . .
C020 C 0.83588(11) -0.0403(2) 0.21338(7) 0.0168(6) Uani 1 1 d . . . . .
H020 H 0.870903 -0.074609 0.220823 0.020 Uiso 1 1 calc R U . . .
C024 C 0.78230(11) 0.2168(2) 0.45701(7) 0.0179(6) Uani 1 1 d . . . . .
H02Z H 0.808516 0.164161 0.473484 0.022 Uiso 1 1 calc R U . . .
H H 0.745473 0.184206 0.454247 0.022 Uiso 1 1 calc R U . . .
C025 C 0.81728(10) -0.0882(2) 0.37214(7) 0.0147(5) Uani 1 1 d . . . . .
C027 C 0.82820(11) -0.1118(2) 0.43791(7) 0.0160(5) Uani 1 1 d . . . . .
H02 H 0.788164 -0.118766 0.430586 0.019 Uiso 1 1 calc R U . . .
HA H 0.837713 -0.048539 0.456532 0.019 Uiso 1 1 calc R U . . .
C028 C 1.07695(11) -0.0653(2) 0.42257(7) 0.0172(6) Uani 1 1 d . . . . .
C030 C 0.78537(11) 0.3388(2) 0.47494(7) 0.0190(6) Uani 1 1 d . . . . .
C031 C 0.74529(13) 0.4215(3) 0.44991(8) 0.0282(7) Uani 1 1 d . . . . .
H03J H 0.755955 0.433130 0.426588 0.042 Uiso 1 1 calc R U . . .
H03K H 0.745413 0.496719 0.462466 0.042 Uiso 1 1 calc R U . . .
H03L H 0.708780 0.387752 0.444595 0.042 Uiso 1 1 calc R U . . .
C032 C 0.83936(14) -0.3260(2) 0.42693(8) 0.0275(7) Uani 1 1 d . . . . .
H03M H 0.799989 -0.329983 0.416693 0.041 Uiso 1 1 calc R U . . .
H03N H 0.852424 -0.400357 0.438852 0.041 Uiso 1 1 calc R U . . .
H03O H 0.857101 -0.310448 0.406864 0.041 Uiso 1 1 calc R U . . .
C035 C 0.76975(13) 0.3258(3) 0.51197(8) 0.0277(7) Uani 1 1 d . . . . .
H03P H 0.732676 0.295435 0.507402 0.042 Uiso 1 1 calc R U . . .
H03Q H 0.771740 0.402085 0.524149 0.042 Uiso 1 1 calc R U . . .
H03R H 0.794859 0.271603 0.528030 0.042 Uiso 1 1 calc R U . . .
C037 C 0.91439(12) -0.2162(3) 0.47037(9) 0.0281(7) Uani 1 1 d . . . . .
H03S H 0.930752 -0.201145 0.449593 0.042 Uiso 1 1 calc R U . . .
H03T H 0.929131 -0.288856 0.482790 0.042 Uiso 1 1 calc R U . . .
H03U H 0.922707 -0.151470 0.488092 0.042 Uiso 1 1 calc R U . . .
C038 C 1.09258(12) -0.1333(3) 0.39163(8) 0.0268(7) Uani 1 1 d . . . . .
H03V H 1.059877 -0.151108 0.372078 0.040 Uiso 1 1 calc R U . . .
H03W H 1.110486 -0.206236 0.401671 0.040 Uiso 1 1 calc R U . . .
H03X H 1.117428 -0.086453 0.381221 0.040 Uiso 1 1 calc R U . . .
Cu6 Cu 0.41340(2) 0.99028(3) 0.41000(2) 0.01519(7) Uani 1 1 d . . . . .
Cu5 Cu 0.44182(2) 0.77839(3) 0.38854(2) 0.01739(8) Uani 1 1 d . . . . .
Cl6 Cl 0.47880(3) 0.87505(6) 0.44126(2) 0.01845(14) Uani 1 1 d . . . . .
N8 N 0.39157(8) 0.74802(18) 0.33763(6) 0.0140(4) Uani 1 1 d . . . . .
N11 N 0.34857(9) 1.00501(17) 0.36752(6) 0.0140(4) Uani 1 1 d . . . . .
N7 N 0.49522(8) 0.78934(18) 0.34864(6) 0.0154(5) Uani 1 1 d . . . . .
N10 N 0.44342(8) 1.08694(18) 0.36866(6) 0.0147(5) Uani 1 1 d . . . . .
N12 N 0.34399(9) 0.97251(18) 0.43532(6) 0.0154(5) Uani 1 1 d . . . . .
N9 N 0.36477(9) 0.68582(18) 0.39887(6) 0.0153(5) Uani 1 1 d . . . . .
C00Y C 0.29999(10) 0.9444(2) 0.41129(7) 0.0145(5) Uani 1 1 d . . . . .
C01A C 0.33910(10) 0.7238(2) 0.33437(7) 0.0134(5) Uani 1 1 d . . . . .
C01B C 0.31158(10) 1.0381(2) 0.30305(7) 0.0143(5) Uani 1 1 d . . . . .
H01G H 0.315785 1.066395 0.279916 0.017 Uiso 1 1 calc R U . . .
C01F C 0.29961(10) 0.7475(2) 0.30186(7) 0.0140(5) Uani 1 1 d . . . . .
H01H H 0.262796 0.727103 0.299786 0.017 Uiso 1 1 calc R U . . .
C01G C 0.22470(10) 0.9050(2) 0.24060(7) 0.0156(5) Uani 1 1 d . . . . .
C01I C 0.37033(10) 0.8144(2) 0.27481(7) 0.0146(5) Uani 1 1 d . . . . .
H01I H 0.382326 0.841655 0.254071 0.017 Uiso 1 1 calc R U . . .
C01K C 0.21731(10) 0.9680(2) 0.27240(7) 0.0149(5) Uani 1 1 d . . . . .
C01M C 0.46840(10) 0.7997(2) 0.31479(7) 0.0163(5) Uani 1 1 d . . . . .
C01O C 0.35161(11) 0.9516(2) 0.47524(7) 0.0173(6) Uani 1 1 d . . . . .
H01K H 0.386894 0.912345 0.485184 0.021 Uiso 1 1 calc R U . . .
H01L H 0.322628 0.899066 0.479092 0.021 Uiso 1 1 calc R U . . .
C01Q C 0.25571(10) 0.9624(2) 0.34130(7) 0.0157(5) Uani 1 1 d . . . . .
H01Q H 0.221526 0.937043 0.344313 0.019 Uiso 1 1 calc R U . . .
C01R C 0.27246(10) 0.8388(2) 0.23864(7) 0.0142(5) Uani 1 1 d . . . . .
C01U C 0.55467(10) 0.7967(2) 0.35979(7) 0.0150(5) Uani 1 1 d . . . . .
H01M H 0.565670 0.854826 0.379979 0.018 Uiso 1 1 calc R U . . .
H01O H 0.568110 0.823886 0.338434 0.018 Uiso 1 1 calc R U . . .
C01V C 0.50065(10) 1.1186(2) 0.37517(8) 0.0166(6) Uani 1 1 d . . . . .
H01P H 0.510113 1.126378 0.351015 0.020 Uiso 1 1 calc R U . . .
H01R H 0.523278 1.055574 0.389351 0.020 Uiso 1 1 calc R U . . .
C01Y C 0.51347(10) 1.2349(2) 0.39698(7) 0.0156(5) Uani 1 1 d . . . . .
C01Z C 0.18076(11) 0.9083(2) 0.20784(8) 0.0180(6) Uani 1 1 d . . . . .
C02D C 0.18723(11) 0.8586(2) 0.17426(8) 0.0211(6) Uani 1 1 d . . . . .
H1 H 0.157588 0.859164 0.152858 0.025 Uiso 1 1 calc R U . . .
C02F C 0.42312(11) 1.1203(3) 0.30005(8) 0.0226(6) Uani 1 1 d . . . . .
H2 H 0.401430 1.188890 0.289991 0.034 Uiso 1 1 calc R U . . .
HB H 0.414055 1.055709 0.282291 0.034 Uiso 1 1 calc R U . . .
HC H 0.461769 1.138973 0.304364 0.034 Uiso 1 1 calc R U . . .
C02G C 0.35766(11) 0.6543(2) 0.43547(7) 0.0182(6) Uani 1 1 d . . . . .
H3 H 0.318608 0.640739 0.433435 0.022 Uiso 1 1 calc R U . . .
HD H 0.369313 0.720778 0.452619 0.022 Uiso 1 1 calc R U . . .
C02H C 0.58097(10) 0.6778(2) 0.37329(8) 0.0177(6) Uani 1 1 d . . . . .
C02J C 0.13061(11) 0.9615(2) 0.20882(8) 0.0223(6) Uani 1 1 d . . . . .
H4 H 0.101539 0.961726 0.187076 0.027 Uiso 1 1 calc R U . . .
C02K C 0.38963(11) 0.5451(2) 0.45220(7) 0.0175(6) Uani 1 1 d . . . . .
C02L C 0.57432(11) 1.2581(2) 0.40254(8) 0.0233(6) Uani 1 1 d . . . . .
H5 H 0.595129 1.196523 0.418107 0.035 Uiso 1 1 calc R U . . .
HE H 0.583549 1.333836 0.414702 0.035 Uiso 1 1 calc R U . . .
HF H 0.583170 1.258727 0.378352 0.035 Uiso 1 1 calc R U . . .
C02N C 0.27036(11) 0.6281(2) 0.36497(8) 0.0196(6) Uani 1 1 d . . . . .
H6 H 0.267530 0.594677 0.388685 0.029 Uiso 1 1 calc R U . . .
HG H 0.263762 0.566975 0.345927 0.029 Uiso 1 1 calc R U . . .
HH H 0.243346 0.690142 0.357539 0.029 Uiso 1 1 calc R U . . .
C02O C 0.56644(11) 0.5875(2) 0.34194(8) 0.0230(6) Uani 1 1 d . . . . .
H7 H 0.526909 0.579191 0.333829 0.035 Uiso 1 1 calc R U . . .
HI H 0.582689 0.512106 0.350988 0.035 Uiso 1 1 calc R U . . .
HJ H 0.580435 0.613308 0.320984 0.035 Uiso 1 1 calc R U . . .
C02P C 0.49997(12) 1.2257(3) 0.43477(8) 0.0237(6) Uani 1 1 d . . . . .
H8 H 0.460827 1.214075 0.431063 0.036 Uiso 1 1 calc R U . . .
HK H 0.510902 1.297794 0.448843 0.036 Uiso 1 1 calc R U . . .
HL H 0.519524 1.159514 0.448593 0.036 Uiso 1 1 calc R U . . .
C02S C 0.12366(11) 1.0120(2) 0.24048(8) 0.0223(6) Uani 1 1 d . . . . .
H9 H 0.089482 1.044016 0.241137 0.027 Uiso 1 1 calc R U . . .
C02T C 0.48123(11) 1.3338(2) 0.37411(8) 0.0235(6) Uani 1 1 d . . . . .
H10 H 0.490969 1.339798 0.350280 0.035 Uiso 1 1 calc R U . . .
HM H 0.489732 1.407474 0.387710 0.035 Uiso 1 1 calc R U . . .
HN H 0.442323 1.317674 0.369659 0.035 Uiso 1 1 calc R U . . .
C02V C 0.64285(11) 0.6953(2) 0.38406(8) 0.0228(6) Uani 1 1 d . . . . .
H11 H 0.654776 0.721738 0.362310 0.034 Uiso 1 1 calc R U . . .
HO H 0.660683 0.621205 0.392933 0.034 Uiso 1 1 calc R U . . .
HP H 0.652516 0.753908 0.403784 0.034 Uiso 1 1 calc R U . . .
C02W C 0.35024(11) 1.0660(2) 0.49660(8) 0.0192(6) Uani 1 1 d . . . . .
C03A C 0.45057(11) 0.5614(3) 0.45583(9) 0.0272(7) Uani 1 1 d . . . . .
H03Y H 0.463550 0.629587 0.471417 0.041 Uiso 1 1 calc R U . . .
HQ H 0.456898 0.573223 0.431147 0.041 Uiso 1 1 calc R U . . .
HR H 0.470176 0.491755 0.467247 0.041 Uiso 1 1 calc R U . . .
C03B C 0.38009(14) 0.5265(3) 0.49089(8) 0.0322(8) Uani 1 1 d . . . . .
H03Z H 0.402544 0.461527 0.503200 0.048 Uiso 1 1 calc R U . . .
HS H 0.341735 0.508546 0.488547 0.048 Uiso 1 1 calc R U . . .
HT H 0.389894 0.597651 0.505681 0.048 Uiso 1 1 calc R U . . .
C03G C 0.39128(14) 1.1517(3) 0.48816(8) 0.0332(8) Uani 1 1 d . . . . .
H03 H 0.427264 1.115364 0.493815 0.050 Uiso 1 1 calc R U . . .
HU H 0.392439 1.221891 0.503407 0.050 Uiso 1 1 calc R U . . .
HV H 0.380555 1.173157 0.461816 0.050 Uiso 1 1 calc R U . . .
C03I C 0.29326(14) 1.1186(3) 0.48637(10) 0.0443(10) Uani 1 1 d . . . . .
H12 H 0.282223 1.133086 0.459553 0.066 Uiso 1 1 calc R U . . .
HW H 0.293293 1.192330 0.499725 0.066 Uiso 1 1 calc R U . . .
HX H 0.267725 1.064158 0.493256 0.066 Uiso 1 1 calc R U . . .
C010 C 0.29979(10) 0.9725(2) 0.37184(7) 0.0144(5) Uani 1 1 d . . . . .
C011 C 0.26226(10) 0.9900(2) 0.30585(7) 0.0146(5) Uani 1 1 d . . . . .
C012 C 0.40772(10) 0.7867(2) 0.30797(7) 0.0145(5) Uani 1 1 d . . . . .
C017 C 0.35459(10) 1.0438(2) 0.33484(7) 0.0136(5) Uani 1 1 d . . . . .
C018 C 0.31473(10) 0.8015(2) 0.27243(7) 0.0130(5) Uani 1 1 d . . . . .
C019 C 0.32626(10) 0.6777(2) 0.36922(7) 0.0145(5) Uani 1 1 d . . . . .
C021 C 0.41102(11) 1.0853(2) 0.33608(7) 0.0153(5) Uani 1 1 d . . . . .
C022 C 0.27736(11) 0.7991(2) 0.20465(7) 0.0175(6) Uani 1 1 d . . . . .
H022 H 0.310358 0.763195 0.203088 0.021 Uiso 1 1 calc R U . . .
C023 C 0.23516(11) 0.8100(2) 0.17219(8) 0.0212(6) Uani 1 1 d . . . . .
H023 H 0.240090 0.783620 0.149026 0.025 Uiso 1 1 calc R U . . .
C026 C 0.16741(11) 1.0163(2) 0.27216(8) 0.0192(6) Uani 1 1 d . . . . .
H026 H 0.162603 1.053389 0.293969 0.023 Uiso 1 1 calc R U . . .
C029 C 0.25026(11) 0.8894(2) 0.41893(8) 0.0197(6) Uani 1 1 d . . . . .
H13 H 0.217753 0.922780 0.402222 0.030 Uiso 1 1 calc R U . . .
HY H 0.249560 0.904428 0.444755 0.030 Uiso 1 1 calc R U . . .
HZ H 0.251056 0.805011 0.414802 0.030 Uiso 1 1 calc R U . . .
C033 C 0.36964(13) 0.4390(2) 0.42782(8) 0.0267(7) Uani 1 1 d . . . . .
H14 H 0.331021 0.426537 0.426199 0.040 Uiso 1 1 calc R U . . .
H20 H 0.390279 0.369940 0.438714 0.040 Uiso 1 1 calc R U . . .
H21 H 0.374784 0.452429 0.402890 0.040 Uiso 1 1 calc R U . . .
C034 C 0.56222(12) 0.6350(2) 0.40705(8) 0.0232(6) Uani 1 1 d . . . . .
H15 H 0.569837 0.694982 0.426446 0.035 Uiso 1 1 calc R U . . .
H22 H 0.581682 0.563209 0.416595 0.035 Uiso 1 1 calc R U . . .
H23 H 0.523132 0.619362 0.399731 0.035 Uiso 1 1 calc R U . . .
C036 C 0.36620(13) 1.0359(3) 0.53801(8) 0.0283(7) Uani 1 1 d . . . . .
H16 H 0.341586 0.976088 0.543198 0.042 Uiso 1 1 calc R U . . .
H24 H 0.363741 1.106086 0.552565 0.042 Uiso 1 1 calc R U . . .
H25 H 0.403513 1.006351 0.544780 0.042 Uiso 1 1 calc R U . . .
C039 C 0.49066(12) 0.8201(3) 0.28141(8) 0.0304(7) Uani 1 1 d . . . . .
H17 H 0.490512 0.903851 0.276146 0.046 Uiso 1 1 calc R U . . .
H26 H 0.468050 0.779169 0.259908 0.046 Uiso 1 1 calc R U . . .
H27 H 0.527909 0.790411 0.286463 0.046 Uiso 1 1 calc R U . . .
Cu7 Cu 0.11865(2) 1.54977(3) 0.30717(2) 0.02988(9) Uani 1 1 d . . . . .
Cl7 Cl 0.08339(3) 1.38956(7) 0.31573(2) 0.03042(17) Uani 1 1 d . . . . .
Cl10 Cl 0.18368(3) 1.16406(7) 0.38273(2) 0.03586(19) Uani 1 1 d . . . . .
Cl8 Cl 0.15222(3) 1.70918(8) 0.29559(3) 0.0508(3) Uani 1 1 d . . . . .
Cl9 Cl 0.21222(4) 1.37984(8) 0.42507(3) 0.0522(3) Uani 1 1 d . . . . .
C03H C 0.15984(13) 1.2881(3) 0.40168(10) 0.0348(8) Uani 1 1 d . . . . .
H18 H 0.135349 1.332546 0.381434 0.042 Uiso 1 1 calc R U . . .
H28 H 0.138462 1.262690 0.419161 0.042 Uiso 1 1 calc R U . . .
Cu3 Cu 0.61817(2) -0.02082(5) 0.29427(2) 0.02633(12) Uani 0.9695(12) 1 d D U P A
1
Cl12 Cl 0.51172(3) 0.27690(7) 0.19918(2) 0.03239(18) Uani 1 1 d . . . . .
Cl2 Cl 0.64582(3) -0.19135(9) 0.28847(2) 0.0314(2) Uani 0.9695(12) 1 d D U P A 1
Cl3 Cl 0.59072(3) 0.14743(8) 0.30326(2) 0.03132(19) Uani 0.9695(12) 1 d D U P A
1
Cl11 Cl 0.51105(3) 0.40622(7) 0.26726(2) 0.03125(17) Uani 1 1 d . . . . .
C03F C 0.48700(12) 0.2819(3) 0.23963(8) 0.0292(7) Uani 1 1 d . . . . .
H19 H 0.498523 0.210481 0.254499 0.035 Uiso 1 1 calc R U . . .
H29 H 0.446837 0.283232 0.232337 0.035 Uiso 1 1 calc R U . . .
Cl4 Cl 0.5727(10) 0.2068(18) 0.2967(7) 0.0316(7) Uani 0.0305(12) 1 d D U P A 2
Cu4 Cu 0.6074(6) 0.0427(15) 0.2912(4) 0.0290(5) Uani 0.0305(12) 1 d D U P A 2
Cl5 Cl 0.6438(10) -0.120(2) 0.2860(7) 0.0289(5) Uani 0.0305(12) 1 d D U P A 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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -1.00 0.1690
2.00 -1.00 0.00 0.1020
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
Cl1 Cu1 Cu2 53.003(19) . . ?
Cl1 Cu1 N1 108.72(6) . . ?
N2 Cu1 Cu2 97.32(6) . . ?
N2 Cu1 Cl1 150.08(6) . . ?
N2 Cu1 N3 75.90(8) . . ?
N2 Cu1 N1 74.40(8) . . ?
N3 Cu1 Cu2 97.96(5) . . ?
N3 Cu1 Cl1 108.70(6) . . ?
N3 Cu1 N1 142.22(8) . . ?
N1 Cu1 Cu2 108.47(5) . . ?
Cl1 Cu2 Cu1 53.139(19) . . ?
Cl1 Cu2 N6 105.91(6) . . ?
Cl1 Cu2 N4 111.13(6) . . ?
N5 Cu2 Cu1 102.22(6) . . ?
N5 Cu2 Cl1 154.17(6) . . ?
N5 Cu2 N6 73.00(8) . . ?
N5 Cu2 N4 76.15(8) . . ?
N6 Cu2 Cu1 109.98(5) . . ?
N4 Cu2 Cu1 96.83(5) . . ?
N4 Cu2 N6 142.52(8) . . ?
Cu2 Cl1 Cu1 73.86(2) . . ?
C00V N5 Cu2 120.37(17) . . ?
C016 N5 Cu2 118.10(17) . . ?
C016 N5 C00V 120.1(2) . . ?
C00X N2 Cu1 118.95(17) . . ?
C00X N2 C00Z 120.7(2) . . ?
C00Z N2 Cu1 119.96(17) . . ?
C025 N3 Cu1 113.30(17) . . ?
C025 N3 C027 122.3(2) . . ?
C027 N3 Cu1 123.03(16) . . ?
C01H N1 Cu1 113.41(17) . . ?
C01H N1 C01T 123.5(2) . . ?
C01T N1 Cu1 120.70(17) . . ?
C01E N6 Cu2 110.50(17) . . ?
C01E N6 C024 122.1(2) . . ?
C024 N6 Cu2 125.33(17) . . ?
C02I N4 Cu2 123.28(16) . . ?
C014 N4 Cu2 112.99(17) . . ?
C014 N4 C02I 122.5(2) . . ?
C00W C00T C00U 119.6(2) . . ?
C00W C00T C013 118.4(2) . . ?
C013 C00T C00U 122.0(2) . . ?
C015 C00U C00T 121.9(2) . . ?
C020 C00U C00T 117.5(2) . . ?
C020 C00U C015 120.3(2) . . ?
N5 C00V C01E 114.6(2) . . ?
N5 C00V C01N 121.1(2) . . ?
C01N C00V C01E 124.4(2) . . ?
C00T C00W H00W 120.5 . . ?
C00T C00W C00X 118.9(2) . . ?
C00X C00W H00W 120.5 . . ?
N2 C00X C00W 121.1(2) . . ?
N2 C00X C025 114.3(2) . . ?
C00W C00X C025 124.5(2) . . ?
N2 C00Z C01H 113.0(2) . . ?
N2 C00Z C013 120.7(2) . . ?
C013 C00Z C01H 126.3(2) . . ?
C01D C01C H01C 120.3 . . ?
C016 C01C H01C 120.3 . . ?
C016 C01C C01D 119.4(2) . . ?
C01C C01D C01L 121.4(2) . . ?
C01C C01D C01N 117.8(2) . . ?
C01N C01D C01L 120.8(2) . . ?
N6 C01E C00V 115.5(2) . . ?
N6 C01E C02Y 126.6(2) . . ?
C02Y C01E C00V 117.9(2) . . ?
N1 C01H C00Z 114.3(2) . . ?
N1 C01H C01P 127.1(2) . . ?
C00Z C01H C01P 118.5(2) . . ?
C01S C01J H01J 120.4 . . ?
C01S C01J C01W 119.2(2) . . ?
C01W C01J H01J 120.4 . . ?
C01W C01L C01D 116.9(2) . . ?
C01W C01L C015 119.6(2) . . ?
C015 C01L C01D 123.5(2) . . ?
C00V C01N C01D 119.6(2) . . ?
C00V C01N H01N 120.2 . . ?
C01D C01N H01N 120.2 . . ?
C01H C01P H01A 109.5 . . ?
C01H C01P H01B 109.5 . . ?
C01H C01P H01D 109.5 . . ?
H01A C01P H01B 109.5 . . ?
H01A C01P H01D 109.5 . . ?
H01B C01P H01D 109.5 . . ?
C01J C01S H01S 119.3 . . ?
C01J C01S C01X 121.4(2) . . ?
C01X C01S H01S 119.3 . . ?
N1 C01T H01E 109.2 . . ?
N1 C01T H01F 109.2 . . ?
N1 C01T C028 112.0(2) . . ?
H01E C01T H01F 107.9 . . ?
C028 C01T H01E 109.2 . . ?
C028 C01T H01F 109.2 . . ?
C01J C01W H01W 118.9 . . ?
C01L C01W C01J 122.2(2) . . ?
C01L C01W H01W 118.9 . . ?
C01S C01X C02A 119.8(2) . . ?
C01S C01X C015 120.1(2) . . ?
C02A C01X C015 120.0(2) . . ?
C01X C02A H02A 119.4 . . ?
C02C C02A C01X 121.2(2) . . ?
C02C C02A H02A 119.4 . . ?
C02U C02B C027 107.6(2) . . ?
C02U C02B C032 109.6(2) . . ?
C02U C02B C037 109.6(2) . . ?
C032 C02B C027 109.7(2) . . ?
C037 C02B C027 110.4(2) . . ?
C037 C02B C032 109.9(2) . . ?
C02A C02C H02C 120.2 . . ?
C02A C02C C020 119.6(2) . . ?
C020 C02C H02C 120.2 . . ?
H02B C02E H02D 109.5 . . ?
H02B C02E H02E 109.5 . . ?
H02D C02E H02E 109.5 . . ?
C014 C02E H02B 109.5 . . ?
C014 C02E H02D 109.5 . . ?
C014 C02E H02E 109.5 . . ?
N4 C02I H02F 108.8 . . ?
N4 C02I H02G 108.8 . . ?
N4 C02I C02Q 113.8(2) . . ?
H02F C02I H02G 107.7 . . ?
C02Q C02I H02F 108.8 . . ?
C02Q C02I H02G 108.8 . . ?
H02H C02M H02I 109.5 . . ?
H02H C02M H02J 109.5 . . ?
H02I C02M H02J 109.5 . . ?
C028 C02M H02H 109.5 . . ?
C028 C02M H02I 109.5 . . ?
C028 C02M H02J 109.5 . . ?
C02Z C02Q C02I 107.0(2) . . ?
C03D C02Q C02I 110.3(2) . . ?
C03D C02Q C02Z 108.9(2) . . ?
C03D C02Q C03E 111.0(3) . . ?
C03E C02Q C02I 110.3(2) . . ?
C03E C02Q C02Z 109.3(2) . . ?
H02K C02R H02L 109.5 . . ?
H02K C02R H02M 109.5 . . ?
H02L C02R H02M 109.5 . . ?
C025 C02R H02K 109.5 . . ?
C025 C02R H02L 109.5 . . ?
C025 C02R H02M 109.5 . . ?
C02B C02U H02N 109.5 . . ?
C02B C02U H02O 109.5 . . ?
C02B C02U H02P 109.5 . . ?
H02N C02U H02O 109.5 . . ?
H02N C02U H02P 109.5 . . ?
H02O C02U H02P 109.5 . . ?
H02Q C02X H02R 109.5 . . ?
H02Q C02X H02S 109.5 . . ?
H02R C02X H02S 109.5 . . ?
C028 C02X H02Q 109.5 . . ?
C028 C02X H02R 109.5 . . ?
C028 C02X H02S 109.5 . . ?
C01E C02Y H02T 109.5 . . ?
C01E C02Y H02U 109.5 . . ?
C01E C02Y H02V 109.5 . . ?
H02T C02Y H02U 109.5 . . ?
H02T C02Y H02V 109.5 . . ?
H02U C02Y H02V 109.5 . . ?
C02Q C02Z H02W 109.5 . . ?
C02Q C02Z H02X 109.5 . . ?
C02Q C02Z H02Y 109.5 . . ?
H02W C02Z H02X 109.5 . . ?
H02W C02Z H02Y 109.5 . . ?
H02X C02Z H02Y 109.5 . . ?
H03A C03C H03B 109.5 . . ?
H03A C03C H03C 109.5 . . ?
H03B C03C H03C 109.5 . . ?
C030 C03C H03A 109.5 . . ?
C030 C03C H03B 109.5 . . ?
C030 C03C H03C 109.5 . . ?
C02Q C03D H03D 109.5 . . ?
C02Q C03D H03E 109.5 . . ?
C02Q C03D H03F 109.5 . . ?
H03D C03D H03E 109.5 . . ?
H03D C03D H03F 109.5 . . ?
H03E C03D H03F 109.5 . . ?
C02Q C03E H03G 109.5 . . ?
C02Q C03E H03H 109.5 . . ?
C02Q C03E H03I 109.5 . . ?
H03G C03E H03H 109.5 . . ?
H03G C03E H03I 109.5 . . ?
H03H C03E H03I 109.5 . . ?
C00T C013 H013 120.4 . . ?
C00Z C013 C00T 119.3(2) . . ?
C00Z C013 H013 120.4 . . ?
N4 C014 C02E 127.9(2) . . ?
N4 C014 C016 115.5(2) . . ?
C02E C014 C016 116.5(2) . . ?
C00U C015 C01L 126.3(2) . . ?
C01X C015 C00U 116.7(2) . . ?
C01X C015 C01L 117.0(2) . . ?
N5 C016 C01C 121.1(2) . . ?
N5 C016 C014 115.0(2) . . ?
C01C C016 C014 123.8(2) . . ?
C00U C020 C02C 121.5(2) . . ?
C00U C020 H020 119.2 . . ?
C02C C020 H020 119.2 . . ?
N6 C024 H02Z 109.4 . . ?
N6 C024 H 109.4 . . ?
N6 C024 C030 111.4(2) . . ?
H02Z C024 H 108.0 . . ?
C030 C024 H02Z 109.3 . . ?
C030 C024 H 109.4 . . ?
N3 C025 C00X 115.3(2) . . ?
N3 C025 C02R 128.1(2) . . ?
C02R C025 C00X 116.7(2) . . ?
N3 C027 C02B 112.4(2) . . ?
N3 C027 H02 109.1 . . ?
N3 C027 HA 109.1 . . ?
C02B C027 H02 109.1 . . ?
C02B C027 HA 109.1 . . ?
H02 C027 HA 107.9 . . ?
C02M C028 C01T 107.1(2) . . ?
C02M C028 C02X 108.7(2) . . ?
C02X C028 C01T 110.0(2) . . ?
C038 C028 C01T 110.7(2) . . ?
C038 C028 C02M 110.1(2) . . ?
C038 C028 C02X 110.1(2) . . ?
C03C C030 C024 110.0(2) . . ?
C03C C030 C031 110.6(2) . . ?
C03C C030 C035 109.3(2) . . ?
C031 C030 C024 110.2(2) . . ?
C031 C030 C035 108.9(2) . . ?
C035 C030 C024 107.7(2) . . ?
C030 C031 H03J 109.5 . . ?
C030 C031 H03K 109.5 . . ?
C030 C031 H03L 109.5 . . ?
H03J C031 H03K 109.5 . . ?
H03J C031 H03L 109.5 . . ?
H03K C031 H03L 109.5 . . ?
C02B C032 H03M 109.5 . . ?
C02B C032 H03N 109.5 . . ?
C02B C032 H03O 109.5 . . ?
H03M C032 H03N 109.5 . . ?
H03M C032 H03O 109.5 . . ?
H03N C032 H03O 109.5 . . ?
C030 C035 H03P 109.5 . . ?
C030 C035 H03Q 109.5 . . ?
C030 C035 H03R 109.5 . . ?
H03P C035 H03Q 109.5 . . ?
H03P C035 H03R 109.5 . . ?
H03Q C035 H03R 109.5 . . ?
C02B C037 H03S 109.5 . . ?
C02B C037 H03T 109.5 . . ?
C02B C037 H03U 109.5 . . ?
H03S C037 H03T 109.5 . . ?
H03S C037 H03U 109.5 . . ?
H03T C037 H03U 109.5 . . ?
C028 C038 H03V 109.5 . . ?
C028 C038 H03W 109.5 . . ?
C028 C038 H03X 109.5 . . ?
H03V C038 H03W 109.5 . . ?
H03V C038 H03X 109.5 . . ?
H03W C038 H03X 109.5 . . ?
Cl6 Cu6 Cu5 53.057(19) . . ?
N11 Cu6 Cu5 94.12(6) . . ?
N11 Cu6 Cl6 146.60(6) . . ?
N11 Cu6 N10 76.36(8) . . ?
N11 Cu6 N12 75.69(8) . . ?
N10 Cu6 Cu5 94.68(6) . . ?
N10 Cu6 Cl6 108.86(6) . . ?
N10 Cu6 N12 143.62(8) . . ?
N12 Cu6 Cu5 110.09(6) . . ?
N12 Cu6 Cl6 107.32(6) . . ?
Cl6 Cu5 Cu6 52.045(19) . . ?
Cl6 Cu5 N7 110.95(6) . . ?
Cl6 Cu5 N9 105.43(6) . . ?
N8 Cu5 Cu6 105.99(6) . . ?
N8 Cu5 Cl6 158.02(6) . . ?
N8 Cu5 N7 74.87(8) . . ?
N8 Cu5 N9 73.58(8) . . ?
N7 Cu5 Cu6 113.16(5) . . ?
N7 Cu5 N9 143.17(8) . . ?
N9 Cu5 Cu6 93.54(5) . . ?
Cu6 Cl6 Cu5 74.90(2) . . ?
C01A N8 Cu5 120.06(17) . . ?
C01A N8 C012 119.7(2) . . ?
C012 N8 Cu5 117.21(17) . . ?
C010 N11 Cu6 119.37(17) . . ?
C017 N11 Cu6 119.33(17) . . ?
C017 N11 C010 121.3(2) . . ?
C01M N7 Cu5 113.07(17) . . ?
C01M N7 C01U 122.2(2) . . ?
C01U N7 Cu5 124.47(16) . . ?
C01V N10 Cu6 121.28(17) . . ?
C021 N10 Cu6 113.68(17) . . ?
C021 N10 C01V 122.6(2) . . ?
C00Y N12 Cu6 112.14(17) . . ?
C00Y N12 C01O 122.3(2) . . ?
C01O N12 Cu6 121.89(17) . . ?
C02G N9 Cu5 124.55(17) . . ?
C019 N9 Cu5 112.52(17) . . ?
C019 N9 C02G 122.5(2) . . ?
N12 C00Y C010 114.5(2) . . ?
N12 C00Y C029 127.0(2) . . ?
C010 C00Y C029 118.5(2) . . ?
N8 C01A C01F 121.7(2) . . ?
N8 C01A C019 114.8(2) . . ?
C01F C01A C019 123.4(2) . . ?
C011 C01B H01G 120.5 . . ?
C017 C01B H01G 120.5 . . ?
C017 C01B C011 118.9(2) . . ?
C01A C01F H01H 120.4 . . ?
C018 C01F C01A 119.2(2) . . ?
C018 C01F H01H 120.4 . . ?
C01K C01G C01R 126.0(2) . . ?
C01Z C01G C01K 116.8(2) . . ?
C01Z C01G C01R 117.2(2) . . ?
C012 C01I H01I 120.4 . . ?
C012 C01I C018 119.1(2) . . ?
C018 C01I H01I 120.4 . . ?
C01G C01K C011 122.8(2) . . ?
C026 C01K C01G 120.3(2) . . ?
C026 C01K C011 116.8(2) . . ?
N7 C01M C012 115.4(2) . . ?
N7 C01M C039 127.4(2) . . ?
C039 C01M C012 117.2(2) . . ?
N12 C01O H01K 109.3 . . ?
N12 C01O H01L 109.3 . . ?
N12 C01O C02W 111.7(2) . . ?
H01K C01O H01L 107.9 . . ?
C02W C01O H01K 109.3 . . ?
C02W C01O H01L 109.3 . . ?
C010 C01Q H01Q 120.4 . . ?
C010 C01Q C011 119.2(2) . . ?
C011 C01Q H01Q 120.4 . . ?
C01G C01R C018 122.9(2) . . ?
C022 C01R C01G 119.2(2) . . ?
C022 C01R C018 117.7(2) . . ?
N7 C01U H01M 109.2 . . ?
N7 C01U H01O 109.2 . . ?
N7 C01U C02H 111.9(2) . . ?
H01M C01U H01O 107.9 . . ?
C02H C01U H01M 109.2 . . ?
C02H C01U H01O 109.2 . . ?
N10 C01V H01P 109.3 . . ?
N10 C01V H01R 109.3 . . ?
N10 C01V C01Y 111.8(2) . . ?
H01P C01V H01R 107.9 . . ?
C01Y C01V H01P 109.3 . . ?
C01Y C01V H01R 109.3 . . ?
C02L C01Y C01V 107.0(2) . . ?
C02P C01Y C01V 110.8(2) . . ?
C02P C01Y C02L 109.8(2) . . ?
C02T C01Y C01V 109.4(2) . . ?
C02T C01Y C02L 109.3(2) . . ?
C02T C01Y C02P 110.4(2) . . ?
C02D C01Z C01G 120.0(2) . . ?
C02D C01Z C02J 119.8(2) . . ?
C02J C01Z C01G 120.3(3) . . ?
C01Z C02D H1 119.4 . . ?
C023 C02D C01Z 121.1(3) . . ?
C023 C02D H1 119.4 . . ?
H2 C02F HB 109.5 . . ?
H2 C02F HC 109.5 . . ?
HB C02F HC 109.5 . . ?
C021 C02F H2 109.5 . . ?
C021 C02F HB 109.5 . . ?
C021 C02F HC 109.5 . . ?
N9 C02G H3 108.8 . . ?
N9 C02G HD 108.8 . . ?
N9 C02G C02K 113.7(2) . . ?
H3 C02G HD 107.7 . . ?
C02K C02G H3 108.8 . . ?
C02K C02G HD 108.8 . . ?
C02O C02H C01U 110.2(2) . . ?
C02O C02H C02V 108.8(2) . . ?
C02V C02H C01U 107.6(2) . . ?
C034 C02H C01U 110.5(2) . . ?
C034 C02H C02O 109.9(2) . . ?
C034 C02H C02V 109.7(2) . . ?
C01Z C02J H4 119.5 . . ?
C02S C02J C01Z 121.0(3) . . ?
C02S C02J H4 119.5 . . ?
C03A C02K C02G 111.0(2) . . ?
C03B C02K C02G 107.5(2) . . ?
C03B C02K C03A 109.1(2) . . ?
C033 C02K C02G 110.1(2) . . ?
C033 C02K C03A 109.2(2) . . ?
C033 C02K C03B 109.8(2) . . ?
C01Y C02L H5 109.5 . . ?
C01Y C02L HE 109.5 . . ?
C01Y C02L HF 109.5 . . ?
H5 C02L HE 109.5 . . ?
H5 C02L HF 109.5 . . ?
HE C02L HF 109.5 . . ?
H6 C02N HG 109.5 . . ?
H6 C02N HH 109.5 . . ?
HG C02N HH 109.5 . . ?
C019 C02N H6 109.5 . . ?
C019 C02N HG 109.5 . . ?
C019 C02N HH 109.5 . . ?
C02H C02O H7 109.5 . . ?
C02H C02O HI 109.5 . . ?
C02H C02O HJ 109.5 . . ?
H7 C02O HI 109.5 . . ?
H7 C02O HJ 109.5 . . ?
HI C02O HJ 109.5 . . ?
C01Y C02P H8 109.5 . . ?
C01Y C02P HK 109.5 . . ?
C01Y C02P HL 109.5 . . ?
H8 C02P HK 109.5 . . ?
H8 C02P HL 109.5 . . ?
HK C02P HL 109.5 . . ?
C02J C02S H9 120.2 . . ?
C02J C02S C026 119.5(3) . . ?
C026 C02S H9 120.2 . . ?
C01Y C02T H10 109.5 . . ?
C01Y C02T HM 109.5 . . ?
C01Y C02T HN 109.5 . . ?
H10 C02T HM 109.5 . . ?
H10 C02T HN 109.5 . . ?
HM C02T HN 109.5 . . ?
C02H C02V H11 109.5 . . ?
C02H C02V HO 109.5 . . ?
C02H C02V HP 109.5 . . ?
H11 C02V HO 109.5 . . ?
H11 C02V HP 109.5 . . ?
HO C02V HP 109.5 . . ?
C03G C02W C01O 109.8(2) . . ?
C03G C02W C03I 110.5(3) . . ?
C03G C02W C036 109.2(2) . . ?
C03I C02W C01O 110.5(2) . . ?
C03I C02W C036 109.7(2) . . ?
C036 C02W C01O 107.1(2) . . ?
C02K C03A H03Y 109.5 . . ?
C02K C03A HQ 109.5 . . ?
C02K C03A HR 109.5 . . ?
H03Y C03A HQ 109.5 . . ?
H03Y C03A HR 109.5 . . ?
HQ C03A HR 109.5 . . ?
C02K C03B H03Z 109.5 . . ?
C02K C03B HS 109.5 . . ?
C02K C03B HT 109.5 . . ?
H03Z C03B HS 109.5 . . ?
H03Z C03B HT 109.5 . . ?
HS C03B HT 109.5 . . ?
C02W C03G H03 109.5 . . ?
C02W C03G HU 109.5 . . ?
C02W C03G HV 109.5 . . ?
H03 C03G HU 109.5 . . ?
H03 C03G HV 109.5 . . ?
HU C03G HV 109.5 . . ?
C02W C03I H12 109.5 . . ?
C02W C03I HW 109.5 . . ?
C02W C03I HX 109.5 . . ?
H12 C03I HW 109.5 . . ?
H12 C03I HX 109.5 . . ?
HW C03I HX 109.5 . . ?
N11 C010 C00Y 113.5(2) . . ?
N11 C010 C01Q 120.5(2) . . ?
C01Q C010 C00Y 125.9(2) . . ?
C01B C011 C01K 121.5(2) . . ?
C01B C011 C01Q 118.5(2) . . ?
C01Q C011 C01K 120.0(2) . . ?
N8 C012 C01I 121.3(2) . . ?
N8 C012 C01M 113.8(2) . . ?
C01I C012 C01M 124.8(2) . . ?
N11 C017 C01B 120.6(2) . . ?
N11 C017 C021 113.7(2) . . ?
C01B C017 C021 125.6(2) . . ?
C01F C018 C01I 118.0(2) . . ?
C01F C018 C01R 120.3(2) . . ?
C01I C018 C01R 121.6(2) . . ?
N9 C019 C01A 115.5(2) . . ?
N9 C019 C02N 128.1(2) . . ?
C02N C019 C01A 116.4(2) . . ?
N10 C021 C02F 127.7(2) . . ?
N10 C021 C017 114.7(2) . . ?
C02F C021 C017 117.7(2) . . ?
C01R C022 H022 118.9 . . ?
C01R C022 C023 122.2(3) . . ?
C023 C022 H022 118.9 . . ?
C02D C023 C022 119.4(3) . . ?
C02D C023 H023 120.3 . . ?
C022 C023 H023 120.3 . . ?
C01K C026 C02S 121.7(3) . . ?
C01K C026 H026 119.2 . . ?
C02S C026 H026 119.2 . . ?
C00Y C029 H13 109.5 . . ?
C00Y C029 HY 109.5 . . ?
C00Y C029 HZ 109.5 . . ?
H13 C029 HY 109.5 . . ?
H13 C029 HZ 109.5 . . ?
HY C029 HZ 109.5 . . ?
C02K C033 H14 109.5 . . ?
C02K C033 H20 109.5 . . ?
C02K C033 H21 109.5 . . ?
H14 C033 H20 109.5 . . ?
H14 C033 H21 109.5 . . ?
H20 C033 H21 109.5 . . ?
C02H C034 H15 109.5 . . ?
C02H C034 H22 109.5 . . ?
C02H C034 H23 109.5 . . ?
H15 C034 H22 109.5 . . ?
H15 C034 H23 109.5 . . ?
H22 C034 H23 109.5 . . ?
C02W C036 H16 109.5 . . ?
C02W C036 H24 109.5 . . ?
C02W C036 H25 109.5 . . ?
H16 C036 H24 109.5 . . ?
H16 C036 H25 109.5 . . ?
H24 C036 H25 109.5 . . ?
C01M C039 H17 109.5 . . ?
C01M C039 H26 109.5 . . ?
C01M C039 H27 109.5 . . ?
H17 C039 H26 109.5 . . ?
H17 C039 H27 109.5 . . ?
H26 C039 H27 109.5 . . ?
Cl7 Cu7 Cl8 177.01(4) . . ?
Cl10 C03H H18 109.0 . . ?
Cl10 C03H H28 109.0 . . ?
Cl9 C03H Cl10 112.86(18) . . ?
Cl9 C03H H18 109.0 . . ?
Cl9 C03H H28 109.0 . . ?
H18 C03H H28 107.8 . . ?
Cl3 Cu3 Cl2 176.73(4) . . ?
Cl12 C03F Cl11 111.93(16) . . ?
Cl12 C03F H19 109.2 . . ?
Cl12 C03F H29 109.2 . . ?
Cl11 C03F H19 109.2 . . ?
Cl11 C03F H29 109.2 . . ?
H19 C03F H29 107.9 . . ?
Cl4 Cu4 Cl5 178.7(13) . . ?
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 Cu2 2.6734(5) . ?
Cu1 Cl1 2.2268(7) . ?
Cu1 N2 2.003(2) . ?
Cu1 N3 2.214(2) . ?
Cu1 N1 2.228(2) . ?
Cu2 Cl1 2.2228(7) . ?
Cu2 N5 2.010(2) . ?
Cu2 N6 2.362(2) . ?
Cu2 N4 2.241(2) . ?
N5 C00V 1.344(3) . ?
N5 C016 1.344(3) . ?
N2 C00X 1.336(3) . ?
N2 C00Z 1.346(3) . ?
N3 C025 1.282(3) . ?
N3 C027 1.464(3) . ?
N1 C01H 1.283(3) . ?
N1 C01T 1.460(3) . ?
N6 C01E 1.279(3) . ?
N6 C024 1.460(3) . ?
N4 C02I 1.465(3) . ?
N4 C014 1.280(3) . ?
C00T C00U 1.487(3) . ?
C00T C00W 1.396(4) . ?
C00T C013 1.402(3) . ?
C00U C015 1.440(3) . ?
C00U C020 1.375(4) . ?
C00V C01E 1.505(4) . ?
C00V C01N 1.390(3) . ?
C00W H00W 0.9500 . ?
C00W C00X 1.397(4) . ?
C00X C025 1.501(4) . ?
C00Z C01H 1.507(3) . ?
C00Z C013 1.390(3) . ?
C01C H01C 0.9500 . ?
C01C C01D 1.396(3) . ?
C01C C016 1.394(3) . ?
C01D C01L 1.494(3) . ?
C01D C01N 1.399(3) . ?
C01E C02Y 1.503(4) . ?
C01H C01P 1.508(4) . ?
C01J H01J 0.9500 . ?
C01J C01S 1.368(4) . ?
C01J C01W 1.410(4) . ?
C01L C01W 1.378(3) . ?
C01L C015 1.454(3) . ?
C01N H01N 0.9500 . ?
C01P H01A 0.9800 . ?
C01P H01B 0.9800 . ?
C01P H01D 0.9800 . ?
C01S H01S 0.9500 . ?
C01S C01X 1.414(4) . ?
C01T H01E 0.9900 . ?
C01T H01F 0.9900 . ?
C01T C028 1.539(3) . ?
C01W H01W 0.9500 . ?
C01X C02A 1.417(4) . ?
C01X C015 1.436(3) . ?
C02A H02A 0.9500 . ?
C02A C02C 1.357(4) . ?
C02B C02U 1.532(4) . ?
C02B C027 1.543(3) . ?
C02B C032 1.533(4) . ?
C02B C037 1.532(4) . ?
C02C H02C 0.9500 . ?
C02C C020 1.407(4) . ?
C02E H02B 0.9800 . ?
C02E H02D 0.9800 . ?
C02E H02E 0.9800 . ?
C02E C014 1.506(4) . ?
C02I H02F 0.9900 . ?
C02I H02G 0.9900 . ?
C02I C02Q 1.538(3) . ?
C02M H02H 0.9800 . ?
C02M H02I 0.9800 . ?
C02M H02J 0.9800 . ?
C02M C028 1.532(4) . ?
C02Q C02Z 1.535(4) . ?
C02Q C03D 1.521(4) . ?
C02Q C03E 1.521(4) . ?
C02R H02K 0.9800 . ?
C02R H02L 0.9800 . ?
C02R H02M 0.9800 . ?
C02R C025 1.500(4) . ?
C02U H02N 0.9800 . ?
C02U H02O 0.9800 . ?
C02U H02P 0.9800 . ?
C02X H02Q 0.9800 . ?
C02X H02R 0.9800 . ?
C02X H02S 0.9800 . ?
C02X C028 1.532(4) . ?
C02Y H02T 0.9800 . ?
C02Y H02U 0.9800 . ?
C02Y H02V 0.9800 . ?
C02Z H02W 0.9800 . ?
C02Z H02X 0.9800 . ?
C02Z H02Y 0.9800 . ?
C03C H03A 0.9800 . ?
C03C H03B 0.9800 . ?
C03C H03C 0.9800 . ?
C03C C030 1.526(4) . ?
C03D H03D 0.9800 . ?
C03D H03E 0.9800 . ?
C03D H03F 0.9800 . ?
C03E H03G 0.9800 . ?
C03E H03H 0.9800 . ?
C03E H03I 0.9800 . ?
C013 H013 0.9500 . ?
C014 C016 1.506(3) . ?
C020 H020 0.9500 . ?
C024 H02Z 0.9900 . ?
C024 H 0.9900 . ?
C024 C030 1.543(4) . ?
C027 H02 0.9900 . ?
C027 HA 0.9900 . ?
C028 C038 1.523(4) . ?
C030 C031 1.527(4) . ?
C030 C035 1.532(4) . ?
C031 H03J 0.9800 . ?
C031 H03K 0.9800 . ?
C031 H03L 0.9800 . ?
C032 H03M 0.9800 . ?
C032 H03N 0.9800 . ?
C032 H03O 0.9800 . ?
C035 H03P 0.9800 . ?
C035 H03Q 0.9800 . ?
C035 H03R 0.9800 . ?
C037 H03S 0.9800 . ?
C037 H03T 0.9800 . ?
C037 H03U 0.9800 . ?
C038 H03V 0.9800 . ?
C038 H03W 0.9800 . ?
C038 H03X 0.9800 . ?
Cu6 Cu5 2.7103(5) . ?
Cu6 Cl6 2.2135(7) . ?
Cu6 N11 1.986(2) . ?
Cu6 N10 2.182(2) . ?
Cu6 N12 2.209(2) . ?
Cu5 Cl6 2.2436(7) . ?
Cu5 N8 2.032(2) . ?
Cu5 N7 2.252(2) . ?
Cu5 N9 2.344(2) . ?
N8 C01A 1.339(3) . ?
N8 C012 1.344(3) . ?
N11 C010 1.343(3) . ?
N11 C017 1.338(3) . ?
N7 C01M 1.278(3) . ?
N7 C01U 1.468(3) . ?
N10 C01V 1.461(3) . ?
N10 C021 1.284(3) . ?
N12 C00Y 1.287(3) . ?
N12 C01O 1.468(3) . ?
N9 C02G 1.462(3) . ?
N9 C019 1.282(3) . ?
C00Y C010 1.500(4) . ?
C00Y C029 1.504(4) . ?
C01A C01F 1.392(4) . ?
C01A C019 1.509(4) . ?
C01B H01G 0.9500 . ?
C01B C011 1.398(4) . ?
C01B C017 1.398(4) . ?
C01F H01H 0.9500 . ?
C01F C018 1.392(4) . ?
C01G C01K 1.437(4) . ?
C01G C01R 1.450(4) . ?
C01G C01Z 1.434(4) . ?
C01I H01I 0.9500 . ?
C01I C012 1.393(4) . ?
C01I C018 1.403(3) . ?
C01K C011 1.486(4) . ?
C01K C026 1.383(4) . ?
C01M C012 1.509(4) . ?
C01M C039 1.506(4) . ?
C01O H01K 0.9900 . ?
C01O H01L 0.9900 . ?
C01O C02W 1.537(4) . ?
C01Q H01Q 0.9500 . ?
C01Q C010 1.388(4) . ?
C01Q C011 1.405(4) . ?
C01R C018 1.498(3) . ?
C01R C022 1.378(4) . ?
C01U H01M 0.9900 . ?
C01U H01O 0.9900 . ?
C01U C02H 1.545(4) . ?
C01V H01P 0.9900 . ?
C01V H01R 0.9900 . ?
C01V C01Y 1.552(3) . ?
C01Y C02L 1.533(4) . ?
C01Y C02P 1.531(4) . ?
C01Y C02T 1.528(4) . ?
C01Z C02D 1.419(4) . ?
C01Z C02J 1.423(4) . ?
C02D H1 0.9500 . ?
C02D C023 1.360(4) . ?
C02F H2 0.9800 . ?
C02F HB 0.9800 . ?
C02F HC 0.9800 . ?
C02F C021 1.502(4) . ?
C02G H3 0.9900 . ?
C02G HD 0.9900 . ?
C02G C02K 1.537(3) . ?
C02H C02O 1.534(4) . ?
C02H C02V 1.538(4) . ?
C02H C034 1.531(4) . ?
C02J H4 0.9500 . ?
C02J C02S 1.362(4) . ?
C02K C03A 1.534(4) . ?
C02K C03B 1.532(4) . ?
C02K C033 1.526(4) . ?
C02L H5 0.9800 . ?
C02L HE 0.9800 . ?
C02L HF 0.9800 . ?
C02N H6 0.9800 . ?
C02N HG 0.9800 . ?
C02N HH 0.9800 . ?
C02N C019 1.504(4) . ?
C02O H7 0.9800 . ?
C02O HI 0.9800 . ?
C02O HJ 0.9800 . ?
C02P H8 0.9800 . ?
C02P HK 0.9800 . ?
C02P HL 0.9800 . ?
C02S H9 0.9500 . ?
C02S C026 1.405(4) . ?
C02T H10 0.9800 . ?
C02T HM 0.9800 . ?
C02T HN 0.9800 . ?
C02V H11 0.9800 . ?
C02V HO 0.9800 . ?
C02V HP 0.9800 . ?
C02W C03G 1.523(4) . ?
C02W C03I 1.528(4) . ?
C02W C036 1.530(4) . ?
C03A H03Y 0.9800 . ?
C03A HQ 0.9800 . ?
C03A HR 0.9800 . ?
C03B H03Z 0.9800 . ?
C03B HS 0.9800 . ?
C03B HT 0.9800 . ?
C03G H03 0.9800 . ?
C03G HU 0.9800 . ?
C03G HV 0.9800 . ?
C03I H12 0.9800 . ?
C03I HW 0.9800 . ?
C03I HX 0.9800 . ?
C017 C021 1.502(4) . ?
C022 H022 0.9500 . ?
C022 C023 1.407(4) . ?
C023 H023 0.9500 . ?
C026 H026 0.9500 . ?
C029 H13 0.9800 . ?
C029 HY 0.9800 . ?
C029 HZ 0.9800 . ?
C033 H14 0.9800 . ?
C033 H20 0.9800 . ?
C033 H21 0.9800 . ?
C034 H15 0.9800 . ?
C034 H22 0.9800 . ?
C034 H23 0.9800 . ?
C036 H16 0.9800 . ?
C036 H24 0.9800 . ?
C036 H25 0.9800 . ?
C039 H17 0.9800 . ?
C039 H26 0.9800 . ?
C039 H27 0.9800 . ?
Cu7 Cl7 2.1025(9) . ?
Cu7 Cl8 2.1064(9) . ?
Cl10 C03H 1.760(3) . ?
Cl9 C03H 1.749(3) . ?
C03H H18 0.9900 . ?
C03H H28 0.9900 . ?
Cu3 Cl2 2.1065(10) . ?
Cu3 Cl3 2.1060(10) . ?
Cl12 C03F 1.770(3) . ?
Cl11 C03F 1.774(3) . ?
C03F H19 0.9900 . ?
C03F H29 0.9900 . ?
Cl4 Cu4 2.109(9) . ?
Cu4 Cl5 2.114(9) . ?
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
Cu1 N2 C00X C00W 166.17(18) . . . . ?
Cu1 N2 C00X C025 -11.4(3) . . . . ?
Cu1 N2 C00Z C01H 14.0(3) . . . . ?
Cu1 N2 C00Z C013 -164.84(18) . . . . ?
Cu1 N3 C025 C00X 10.9(3) . . . . ?
Cu1 N3 C025 C02R -170.3(2) . . . . ?
Cu1 N3 C027 C02B -87.0(2) . . . . ?
Cu1 N1 C01H C00Z -18.4(3) . . . . ?
Cu1 N1 C01H C01P 162.9(2) . . . . ?
Cu1 N1 C01T C028 87.3(2) . . . . ?
Cu2 N5 C00V C01E 19.8(3) . . . . ?
Cu2 N5 C00V C01N -158.17(18) . . . . ?
Cu2 N5 C016 C01C 159.43(18) . . . . ?
Cu2 N5 C016 C014 -15.4(3) . . . . ?
Cu2 N6 C01E C00V -17.0(3) . . . . ?
Cu2 N6 C01E C02Y 163.6(2) . . . . ?
Cu2 N6 C024 C030 79.4(3) . . . . ?
Cu2 N4 C02I C02Q -84.1(2) . . . . ?
Cu2 N4 C014 C02E -173.9(2) . . . . ?
Cu2 N4 C014 C016 5.9(3) . . . . ?
N5 C00V C01E N6 1.2(3) . . . . ?
N5 C00V C01E C02Y -179.4(2) . . . . ?
N5 C00V C01N C01D -0.5(4) . . . . ?
N2 C00X C025 N3 -0.8(3) . . . . ?
N2 C00X C025 C02R -179.7(2) . . . . ?
N2 C00Z C01H N1 4.6(3) . . . . ?
N2 C00Z C01H C01P -176.6(2) . . . . ?
N2 C00Z C013 C00T -1.0(4) . . . . ?
N1 C01T C028 C02M -168.4(2) . . . . ?
N1 C01T C028 C02X -50.4(3) . . . . ?
N1 C01T C028 C038 71.6(3) . . . . ?
N6 C024 C030 C03C -63.3(3) . . . . ?
N6 C024 C030 C031 58.9(3) . . . . ?
N6 C024 C030 C035 177.6(2) . . . . ?
N4 C02I C02Q C02Z 176.2(2) . . . . ?
N4 C02I C02Q C03D -65.6(3) . . . . ?
N4 C02I C02Q C03E 57.4(3) . . . . ?
N4 C014 C016 N5 5.2(3) . . . . ?
N4 C014 C016 C01C -169.4(2) . . . . ?
C00T C00U C015 C01L 13.8(4) . . . . ?
C00T C00U C015 C01X -165.2(2) . . . . ?
C00T C00U C020 C02C 170.5(2) . . . . ?
C00T C00W C00X N2 -1.5(4) . . . . ?
C00T C00W C00X C025 175.8(2) . . . . ?
C00U C00T C00W C00X -173.4(2) . . . . ?
C00U C00T C013 C00Z 174.7(2) . . . . ?
C00V N5 C016 C01C -7.0(4) . . . . ?
C00V N5 C016 C014 178.2(2) . . . . ?
C00W C00T C00U C015 50.6(3) . . . . ?
C00W C00T C00U C020 -123.2(3) . . . . ?
C00W C00T C013 C00Z -7.0(3) . . . . ?
C00W C00X C025 N3 -178.2(2) . . . . ?
C00W C00X C025 C02R 2.8(4) . . . . ?
C00X N2 C00Z C01H -173.1(2) . . . . ?
C00X N2 C00Z C013 8.0(4) . . . . ?
C00Z N2 C00X C00W -6.8(4) . . . . ?
C00Z N2 C00X C025 175.7(2) . . . . ?
C01C C01D C01L C01W -126.7(3) . . . . ?
C01C C01D C01L C015 49.8(3) . . . . ?
C01C C01D C01N C00V -7.6(3) . . . . ?
C01D C01C C016 N5 -1.4(4) . . . . ?
C01D C01C C016 C014 173.0(2) . . . . ?
C01D C01L C01W C01J 172.9(2) . . . . ?
C01D C01L C015 C00U 12.9(4) . . . . ?
C01D C01L C015 C01X -168.1(2) . . . . ?
C01E N6 C024 C030 -118.6(3) . . . . ?
C01E C00V C01N C01D -178.3(2) . . . . ?
C01H N1 C01T C028 -111.2(3) . . . . ?
C01H C00Z C013 C00T -179.7(2) . . . . ?
C01J C01S C01X C02A -179.7(2) . . . . ?
C01J C01S C01X C015 0.4(4) . . . . ?
C01L C01D C01N C00V 173.4(2) . . . . ?
C01N C00V C01E N6 179.1(2) . . . . ?
C01N C00V C01E C02Y -1.4(4) . . . . ?
C01N C01D C01L C01W 52.3(3) . . . . ?
C01N C01D C01L C015 -131.2(3) . . . . ?
C01S C01J C01W C01L -2.7(4) . . . . ?
C01S C01X C02A C02C -178.4(2) . . . . ?
C01S C01X C015 C00U 172.4(2) . . . . ?
C01S C01X C015 C01L -6.7(3) . . . . ?
C01T N1 C01H C00Z 178.9(2) . . . . ?
C01T N1 C01H C01P 0.3(4) . . . . ?
C01W C01J C01S C01X 4.5(4) . . . . ?
C01W C01L C015 C00U -170.6(2) . . . . ?
C01W C01L C015 C01X 8.3(3) . . . . ?
C01X C02A C02C C020 3.8(4) . . . . ?
C02A C01X C015 C00U -7.6(3) . . . . ?
C02A C01X C015 C01L 173.3(2) . . . . ?
C02A C02C C020 C00U -2.9(4) . . . . ?
C02E C014 C016 N5 -174.9(2) . . . . ?
C02E C014 C016 C01C 10.4(4) . . . . ?
C02I N4 C014 C02E -6.3(4) . . . . ?
C02I N4 C014 C016 173.5(2) . . . . ?
C02U C02B C027 N3 -176.8(2) . . . . ?
C013 C00T C00U C015 -131.1(3) . . . . ?
C013 C00T C00U C020 55.0(3) . . . . ?
C013 C00T C00W C00X 8.2(3) . . . . ?
C013 C00Z C01H N1 -176.6(2) . . . . ?
C013 C00Z C01H C01P 2.2(4) . . . . ?
C014 N4 C02I C02Q 109.7(3) . . . . ?
C015 C00U C020 C02C -3.5(4) . . . . ?
C015 C01L C01W C01J -3.8(4) . . . . ?
C015 C01X C02A C02C 1.6(4) . . . . ?
C016 N5 C00V C01E -174.0(2) . . . . ?
C016 N5 C00V C01N 8.0(4) . . . . ?
C016 C01C C01D C01L -172.5(2) . . . . ?
C016 C01C C01D C01N 8.5(3) . . . . ?
C020 C00U C015 C01L -172.5(2) . . . . ?
C020 C00U C015 C01X 8.5(3) . . . . ?
C024 N6 C01E C00V 178.7(2) . . . . ?
C024 N6 C01E C02Y -0.8(4) . . . . ?
C025 N3 C027 C02B 107.3(3) . . . . ?
C027 N3 C025 C00X 177.9(2) . . . . ?
C027 N3 C025 C02R -3.3(4) . . . . ?
C032 C02B C027 N3 -57.6(3) . . . . ?
C037 C02B C027 N3 63.6(3) . . . . ?
Cu6 N11 C010 C00Y 8.5(3) . . . . ?
Cu6 N11 C010 C01Q -168.63(18) . . . . ?
Cu6 N11 C017 C01B 169.96(18) . . . . ?
Cu6 N11 C017 C021 -6.8(3) . . . . ?
Cu6 N10 C01V C01Y -85.7(2) . . . . ?
Cu6 N10 C021 C02F -166.3(2) . . . . ?
Cu6 N10 C021 C017 14.2(3) . . . . ?
Cu6 N12 C00Y C010 -21.3(3) . . . . ?
Cu6 N12 C00Y C029 159.5(2) . . . . ?
Cu6 N12 C01O C02W 95.1(2) . . . . ?
Cu5 N8 C01A C01F 154.03(19) . . . . ?
Cu5 N8 C01A C019 -21.8(3) . . . . ?
Cu5 N8 C012 C01I -153.43(19) . . . . ?
Cu5 N8 C012 C01M 24.8(3) . . . . ?
Cu5 N7 C01M C012 -7.6(3) . . . . ?
Cu5 N7 C01M C039 174.0(2) . . . . ?
Cu5 N7 C01U C02H 75.6(2) . . . . ?
Cu5 N9 C02G C02K -76.7(3) . . . . ?
Cu5 N9 C019 C01A 2.4(3) . . . . ?
Cu5 N9 C019 C02N -177.7(2) . . . . ?
N8 C01A C01F C018 -2.3(4) . . . . ?
N8 C01A C019 N9 11.2(3) . . . . ?
N8 C01A C019 C02N -168.6(2) . . . . ?
N11 C017 C021 N10 -5.9(3) . . . . ?
N11 C017 C021 C02F 174.5(2) . . . . ?
N7 C01M C012 N8 -9.9(3) . . . . ?
N7 C01M C012 C01I 168.3(2) . . . . ?
N7 C01U C02H C02O 61.2(3) . . . . ?
N7 C01U C02H C02V 179.8(2) . . . . ?
N7 C01U C02H C034 -60.5(3) . . . . ?
N10 C01V C01Y C02L 179.3(2) . . . . ?
N10 C01V C01Y C02P 59.6(3) . . . . ?
N10 C01V C01Y C02T -62.4(3) . . . . ?
N12 C00Y C010 N11 10.1(3) . . . . ?
N12 C00Y C010 C01Q -173.0(2) . . . . ?
N12 C01O C02W C03G -54.0(3) . . . . ?
N12 C01O C02W C03I 68.2(3) . . . . ?
N12 C01O C02W C036 -172.4(2) . . . . ?
N9 C02G C02K C03A 58.3(3) . . . . ?
N9 C02G C02K C03B 177.6(2) . . . . ?
N9 C02G C02K C033 -62.7(3) . . . . ?
C00Y N12 C01O C02W -108.3(3) . . . . ?
C01A N8 C012 C01I 7.1(4) . . . . ?
C01A N8 C012 C01M -174.7(2) . . . . ?
C01A C01F C018 C01I 9.1(3) . . . . ?
C01A C01F C018 C01R -173.8(2) . . . . ?
C01B C017 C021 N10 177.6(2) . . . . ?
C01B C017 C021 C02F -2.0(4) . . . . ?
C01F C01A C019 N9 -164.5(2) . . . . ?
C01F C01A C019 C02N 15.6(3) . . . . ?
C01G C01K C011 C01B 51.0(3) . . . . ?
C01G C01K C011 C01Q -129.0(3) . . . . ?
C01G C01K C026 C02S -3.9(4) . . . . ?
C01G C01R C018 C01F 48.5(3) . . . . ?
C01G C01R C018 C01I -134.6(3) . . . . ?
C01G C01R C022 C023 -6.7(4) . . . . ?
C01G C01Z C02D C023 -1.8(4) . . . . ?
C01G C01Z C02J C02S 1.3(4) . . . . ?
C01K C01G C01R C018 16.6(4) . . . . ?
C01K C01G C01R C022 -169.4(2) . . . . ?
C01K C01G C01Z C02D 173.5(2) . . . . ?
C01K C01G C01Z C02J -6.5(4) . . . . ?
C01M N7 C01U C02H -111.2(3) . . . . ?
C01O N12 C00Y C010 -180.0(2) . . . . ?
C01O N12 C00Y C029 0.8(4) . . . . ?
C01R C01G C01K C011 10.9(4) . . . . ?
C01R C01G C01K C026 -172.4(2) . . . . ?
C01R C01G C01Z C02D -6.4(4) . . . . ?
C01R C01G C01Z C02J 173.6(2) . . . . ?
C01R C022 C023 C02D -1.7(4) . . . . ?
C01U N7 C01M C012 178.4(2) . . . . ?
C01U N7 C01M C039 0.1(4) . . . . ?
C01V N10 C021 C02F -3.8(4) . . . . ?
C01V N10 C021 C017 176.6(2) . . . . ?
C01Z C01G C01K C011 -169.0(2) . . . . ?
C01Z C01G C01K C026 7.8(4) . . . . ?
C01Z C01G C01R C018 -163.6(2) . . . . ?
C01Z C01G C01R C022 10.5(3) . . . . ?
C01Z C02D C023 C022 6.0(4) . . . . ?
C01Z C02J C02S C026 2.9(4) . . . . ?
C02D C01Z C02J C02S -178.7(3) . . . . ?
C02G N9 C019 C01A 174.8(2) . . . . ?
C02G N9 C019 C02N -5.4(4) . . . . ?
C02J C01Z C02D C023 178.2(3) . . . . ?
C02J C02S C026 C01K -1.6(4) . . . . ?
C010 N11 C017 C01B -8.0(4) . . . . ?
C010 N11 C017 C021 175.2(2) . . . . ?
C010 C01Q C011 C01B -6.4(4) . . . . ?
C010 C01Q C011 C01K 173.6(2) . . . . ?
C011 C01B C017 N11 -0.6(4) . . . . ?
C011 C01B C017 C021 175.7(2) . . . . ?
C011 C01K C026 C02S 173.0(2) . . . . ?
C011 C01Q C010 N11 -2.0(4) . . . . ?
C011 C01Q C010 C00Y -178.7(2) . . . . ?
C012 N8 C01A C01F -5.9(4) . . . . ?
C012 N8 C01A C019 178.2(2) . . . . ?
C012 C01I C018 C01F -8.0(4) . . . . ?
C012 C01I C018 C01R 175.0(2) . . . . ?
C017 N11 C010 C00Y -173.5(2) . . . . ?
C017 N11 C010 C01Q 9.4(4) . . . . ?
C017 C01B C011 C01K -172.4(2) . . . . ?
C017 C01B C011 C01Q 7.7(4) . . . . ?
C018 C01I C012 N8 0.0(4) . . . . ?
C018 C01I C012 C01M -178.1(2) . . . . ?
C018 C01R C022 C023 167.7(2) . . . . ?
C019 N9 C02G C02K 111.8(3) . . . . ?
C019 C01A C01F C018 173.2(2) . . . . ?
C021 N10 C01V C01Y 113.2(3) . . . . ?
C022 C01R C018 C01F -125.7(3) . . . . ?
C022 C01R C018 C01I 51.3(3) . . . . ?
C026 C01K C011 C01B -125.8(3) . . . . ?
C026 C01K C011 C01Q 54.1(3) . . . . ?
C029 C00Y C010 N11 -170.6(2) . . . . ?
C029 C00Y C010 C01Q 6.3(4) . . . . ?
C039 C01M C012 N8 168.6(2) . . . . ?
C039 C01M C012 C01I -13.2(4) . . . . ?
