#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:20:17 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224230 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/96/7049683.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_7049683
loop_
_publ_author_name
'Xu, Xingyu'
'Zhang, Zengyu'
'Huang, Shiqing'
'Cao, Lei'
'Liu, Wei'
'Yan, Xiaoyu'
_publ_section_title
;
 4-Halo-1,2,3-triazolylidenes: stable carbenes featuring halogen bonding.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6931
_journal_page_last               6941
_journal_paper_doi               10.1039/c9dt01018a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '2(C26 H34 Cl Cu I N3)'
_chemical_formula_sum            'C52 H68 Cl2 Cu2 I2 N6'
_chemical_formula_weight         1228.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-05-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2018-07-24 deposited with the CCDC.    2019-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                101.894(4)
_cell_angle_beta                 98.660(4)
_cell_angle_gamma                108.263(4)
_cell_formula_units_Z            2
_cell_length_a                   12.4075(14)
_cell_length_b                   15.6524(19)
_cell_length_c                   15.669(2)
_cell_measurement_reflns_used    9554
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.396
_cell_measurement_theta_min      2.583
_cell_volume                     2750.9(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200.01
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_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  0.0963
_diffrn_reflns_av_unetI/netI     0.1226
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41940
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.590
_diffrn_reflns_theta_min         2.222
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.031
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1199 before and 0.0721 after correction. The Ratio of minimum to maximum transmission is 0.7674. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.5722
_refine_diff_density_max         1.999
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         12622
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1621
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1389P)²+1.6854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2060
_refine_ls_wR_factor_ref         0.2516
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6787
_reflns_number_total             12622
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01018a2.cif
_cod_data_source_block           mo_xxy2017112302_0m_a
_cod_depositor_comments
'Adding full bibliography for 7049675--7049689.cif.'
_cod_original_cell_volume        2750.8(6)
_cod_database_code               7049683
_shelx_shelxl_version_number     2016/6
_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   0.675
_shelx_estimated_absorpt_t_min   0.631
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C0AA, C51, C50, C36, C35, C37
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 C23(H23), C27(H27), C38(H38), C41(H41), C50(H50), C35(H35), C44(H44), C47(H47)
4.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C21(H21), C14(H14), C33(H33), C32(H32), C13(H13), C15(H15),
 C19(H19), C9(H9), C20(H20), C8(H8), C7(H7)
4.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C39(H39A,H39B,H39C), C26(H26A,H26B,H26C), C25(H25A,H25B,
 H25C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C48(H48A,H48B,H48C), C45(H45A,
 H45B,H45C), C49(H49A,H49B,H49C), C36(H36A,H36B,H36C), C43(H43A,H43B,H43C),
 C46(H46A,H46B,H46C), C28(H28A,H28B,H28C), C37(H37A,H37B,H37C), C51(H51A,H51B,
 H51C), C0AA(H0AA,H0AB,H0AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
I2 I 0.09389(6) 0.55085(4) 0.40779(4) 0.0485(2) Uani 1 1 d . .
I1 I 0.67033(5) 0.03994(4) -0.02311(5) 0.0540(2) Uani 1 1 d . .
Cu2 Cu 0.01433(9) 0.40979(7) 0.46926(7) 0.0372(3) Uani 1 1 d . .
Cu1 Cu 0.52149(10) 0.09971(7) 0.03813(7) 0.0392(3) Uani 1 1 d . .
Cl1 Cl 0.3816(2) 0.20940(14) 0.20431(15) 0.0444(5) Uani 1 1 d . .
Cl2 Cl 0.2180(2) 0.32536(15) 0.34675(16) 0.0477(6) Uani 1 1 d . .
N1 N 0.5816(5) 0.3043(4) 0.0580(4) 0.0284(14) Uani 1 1 d . .
N3 N 0.4923(5) 0.3545(4) 0.1465(4) 0.0288(14) Uani 1 1 d . .
N2 N 0.5640(5) 0.3815(4) 0.0933(4) 0.0295(14) Uani 1 1 d . .
N6 N 0.0865(6) 0.1695(4) 0.3791(4) 0.0320(15) Uani 1 1 d . .
N4 N -0.0318(5) 0.2075(4) 0.4457(4) 0.0291(14) Uani 1 1 d . .
N5 N -0.0029(5) 0.1333(4) 0.4147(4) 0.0288(14) Uani 1 1 d . .
C11 C 0.4412(7) 0.4164(5) 0.1918(5) 0.0296(17) Uani 1 1 d . .
C2 C 0.4693(7) 0.2629(5) 0.1416(5) 0.0295(17) Uani 1 1 d . .
C4 C 0.1095(7) 0.2625(5) 0.3885(5) 0.0334(18) Uani 1 1 d . .
C17 C -0.1299(7) 0.1924(5) 0.4887(5) 0.0289(18) Uani 1 1 d . .
C18 C -0.1093(7) 0.1954(5) 0.5792(5) 0.0307(18) Uani 1 1 d . .
C34 C 0.1070(7) 0.0645(6) 0.2499(5) 0.0361(19) Uani 1 1 d . .
C5 C 0.6545(7) 0.3096(5) -0.0072(5) 0.0313(18) Uani 1 1 d . .
C29 C 0.1455(7) 0.1096(5) 0.3412(5) 0.0331(18) Uani 1 1 d . .
C1 C 0.5266(7) 0.2255(5) 0.0837(5) 0.0309(17) Uani 1 1 d . .
C12 C 0.4956(7) 0.4647(5) 0.2820(6) 0.036(2) Uani 1 1 d . .
C10 C 0.5987(7) 0.2852(5) -0.0966(5) 0.0352(19) Uani 1 1 d . .
C3 C 0.0323(7) 0.2896(5) 0.4326(5) 0.0303(17) Uani 1 1 d . .
C16 C 0.3430(7) 0.4240(6) 0.1448(6) 0.041(2) Uani 1 1 d . .
C23 C 0.0134(7) 0.2140(6) 0.6337(5) 0.0357(19) Uani 1 1 d . .
H23 H 0.070366 0.246684 0.601606 0.043 Uiso 1 1 calc R .
C30 C 0.2381(8) 0.1034(6) 0.3961(6) 0.038(2) Uani 1 1 d . .
C6 C 0.7749(7) 0.3387(6) 0.0253(6) 0.044(2) Uani 1 1 d . .
C22 C -0.2398(7) 0.1756(5) 0.4361(5) 0.0353(19) Uani 1 1 d . .
C31 C 0.2982(8) 0.0490(6) 0.3576(6) 0.042(2) Uani 1 1 d . .
H31 H 0.362859 0.043033 0.393556 0.051 Uiso 1 1 calc R .
C27 C -0.2595(8) 0.1743(6) 0.3378(5) 0.040(2) Uani 1 1 d . .
H27 H -0.184771 0.178588 0.319203 0.048 Uiso 1 1 calc R .
C21 C -0.3309(7) 0.1628(6) 0.4795(6) 0.044(2) Uani 1 1 d . .
H21 H -0.406745 0.153664 0.447438 0.052 Uiso 1 1 calc R .
C14 C 0.3407(9) 0.5283(6) 0.2797(8) 0.055(3) Uani 1 1 d . .
H14 H 0.306077 0.567553 0.310690 0.066 Uiso 1 1 calc R .
C33 C 0.1697(8) 0.0114(6) 0.2146(6) 0.044(2) Uani 1 1 d . .
H33 H 0.147114 -0.020418 0.152518 0.052 Uiso 1 1 calc R .
C32 C 0.2631(8) 0.0044(6) 0.2676(6) 0.042(2) Uani 1 1 d . .
H32 H 0.304319 -0.032099 0.241646 0.051 Uiso 1 1 calc R .
C13 C 0.4387(9) 0.5189(6) 0.3239(6) 0.044(2) Uani 1 1 d . .
H13 H 0.469087 0.550806 0.385785 0.053 Uiso 1 1 calc R .
C15 C 0.2923(8) 0.4813(6) 0.1911(7) 0.048(2) Uani 1 1 d . .
H15 H 0.223969 0.487689 0.161133 0.057 Uiso 1 1 calc R .
C19 C -0.2022(7) 0.1803(6) 0.6183(6) 0.040(2) Uani 1 1 d . .
H19 H -0.191252 0.181430 0.679938 0.048 Uiso 1 1 calc R .
C38 C 0.2749(8) 0.1501(6) 0.4968(6) 0.041(2) Uani 1 1 d . .
H38 H 0.213039 0.174040 0.513699 0.050 Uiso 1 1 calc R .
C41 C 0.6055(8) 0.4583(6) 0.3295(6) 0.045(2) Uani 1 1 d . .
H41 H 0.615266 0.401449 0.294060 0.054 Uiso 1 1 calc R .
C9 C 0.6700(8) 0.2905(6) -0.1562(6) 0.049(2) Uani 1 1 d . .
H9 H 0.635203 0.274166 -0.218413 0.059 Uiso 1 1 calc R .
C20 C -0.3125(8) 0.1633(7) 0.5683(6) 0.049(2) Uani 1 1 d . .
H20 H -0.376781 0.151659 0.595960 0.059 Uiso 1 1 calc R .
C24 C 0.0302(8) 0.1213(6) 0.6346(7) 0.051(2) Uani 1 1 d . .
H24A H -0.023024 0.087953 0.666989 0.076 Uiso 1 1 calc GR .
H24B H 0.110932 0.133706 0.664557 0.076 Uiso 1 1 calc GR .
H24C H 0.013456 0.083035 0.572884 0.076 Uiso 1 1 calc GR .
C50 C 0.2935(11) 0.3745(9) 0.0462(8) 0.085(3) Uani 1 1 d . U
H50 H 0.341423 0.336577 0.026759 0.103 Uiso 1 1 calc R .
C8 C 0.7891(9) 0.3183(7) -0.1298(7) 0.056(3) Uani 1 1 d . .
H8 H 0.835650 0.321996 -0.172735 0.068 Uiso 1 1 calc R .
C35 C 0.0029(9) 0.0721(8) 0.1910(6) 0.059(2) Uani 1 1 d . U
H35 H -0.026299 0.115993 0.228286 0.071 Uiso 1 1 calc R .
C44 C 0.8335(7) 0.3676(7) 0.1231(6) 0.050(3) Uani 1 1 d . .
H44 H 0.771848 0.365185 0.157865 0.060 Uiso 1 1 calc R .
C47 C 0.4694(7) 0.2549(6) -0.1280(5) 0.043(2) Uani 1 1 d . .
H47 H 0.436163 0.263537 -0.073914 0.052 Uiso 1 1 calc R .
C39 C 0.2851(11) 0.0816(8) 0.5506(7) 0.068(3) Uani 1 1 d . .
H39A H 0.213025 0.026647 0.531619 0.102 Uiso 1 1 calc GR .
H39B H 0.297789 0.111611 0.614490 0.102 Uiso 1 1 calc GR .
H39C H 0.351032 0.062332 0.540377 0.102 Uiso 1 1 calc GR .
C26 C -0.2889(11) 0.2570(8) 0.3228(7) 0.068(3) Uani 1 1 d . .
H26A H -0.362924 0.253981 0.339166 0.103 Uiso 1 1 calc GR .
H26B H -0.296143 0.256131 0.259410 0.103 Uiso 1 1 calc GR .
H26C H -0.226876 0.314759 0.359862 0.103 Uiso 1 1 calc GR .
C25 C 0.0412(9) 0.2771(7) 0.7273(7) 0.063(3) Uani 1 1 d . .
H25A H 0.027113 0.334704 0.724198 0.095 Uiso 1 1 calc GR .
H25B H 0.123231 0.292381 0.755959 0.095 Uiso 1 1 calc GR .
H25C H -0.008733 0.245086 0.762468 0.095 Uiso 1 1 calc GR .
C40 C 0.3897(9) 0.2342(7) 0.5200(7) 0.064(3) Uani 1 1 d . .
H40A H 0.451095 0.213148 0.501225 0.095 Uiso 1 1 calc GR .
H40B H 0.412290 0.263081 0.584793 0.095 Uiso 1 1 calc GR .
H40C H 0.378846 0.280083 0.488598 0.095 Uiso 1 1 calc GR .
C42 C 0.7101(9) 0.5431(8) 0.3313(9) 0.082(4) Uani 1 1 d . .
H42A H 0.714059 0.545177 0.269730 0.122 Uiso 1 1 calc GR .
H42B H 0.781918 0.538019 0.361763 0.122 Uiso 1 1 calc GR .
H42C H 0.701231 0.600270 0.363480 0.122 Uiso 1 1 calc GR .
C7 C 0.8395(8) 0.3405(7) -0.0406(7) 0.058(3) Uani 1 1 d . .
H7 H 0.921758 0.357872 -0.022565 0.069 Uiso 1 1 calc R .
C48 C 0.4184(10) 0.1510(7) -0.1780(7) 0.065(3) Uani 1 1 d . .
H48A H 0.452741 0.140167 -0.229749 0.097 Uiso 1 1 calc GR .
H48B H 0.333647 0.131855 -0.198619 0.097 Uiso 1 1 calc GR .
H48C H 0.436188 0.114546 -0.137663 0.097 Uiso 1 1 calc GR .
C45 C 0.8954(10) 0.3054(8) 0.1494(8) 0.073(3) Uani 1 1 d . .
H45A H 0.841238 0.240503 0.129985 0.110 Uiso 1 1 calc GR .
H45B H 0.924173 0.324114 0.214663 0.110 Uiso 1 1 calc GR .
H45C H 0.961332 0.311059 0.120708 0.110 Uiso 1 1 calc GR .
C49 C 0.4344(9) 0.3136(8) -0.1861(8) 0.073(3) Uani 1 1 d . .
H49A H 0.467045 0.379679 -0.152274 0.109 Uiso 1 1 calc GR .
H49B H 0.349113 0.293527 -0.202846 0.109 Uiso 1 1 calc GR .
H49C H 0.464480 0.305367 -0.240369 0.109 Uiso 1 1 calc GR .
C36 C 0.0336(12) 0.1079(10) 0.1150(8) 0.088(4) Uani 1 1 d . U
H36A H 0.096718 0.168953 0.137370 0.131 Uiso 1 1 calc GR .
H36B H -0.034811 0.114333 0.080549 0.131 Uiso 1 1 calc GR .
H36C H 0.059344 0.064205 0.076354 0.131 Uiso 1 1 calc GR .
C43 C 0.6028(12) 0.4476(10) 0.4252(7) 0.088(4) Uani 1 1 d . .
H43A H 0.595708 0.503335 0.462236 0.132 Uiso 1 1 calc GR .
H43B H 0.674992 0.440245 0.451584 0.132 Uiso 1 1 calc GR .
H43C H 0.535854 0.392423 0.422312 0.132 Uiso 1 1 calc GR .
C46 C 0.9195(12) 0.4694(8) 0.1499(9) 0.102(5) Uani 1 1 d . .
H46A H 0.966423 0.478153 0.105194 0.153 Uiso 1 1 calc GR .
H46B H 0.970955 0.482740 0.208709 0.153 Uiso 1 1 calc GR .
H46C H 0.875787 0.511871 0.152766 0.153 Uiso 1 1 calc GR .
C28 C -0.3515(13) 0.0848(8) 0.2801(8) 0.097(5) Uani 1 1 d . .
H28A H -0.329786 0.031889 0.289675 0.145 Uiso 1 1 calc GR .
H28B H -0.358481 0.084715 0.216915 0.145 Uiso 1 1 calc GR .
H28C H -0.426421 0.079309 0.295878 0.145 Uiso 1 1 calc GR .
C37 C -0.0942(12) -0.0239(10) 0.1571(10) 0.101(4) Uani 1 1 d . U
H37A H -0.067702 -0.067318 0.118942 0.151 Uiso 1 1 calc GR .
H37B H -0.163300 -0.018588 0.122443 0.151 Uiso 1 1 calc GR .
H37C H -0.113825 -0.047214 0.208336 0.151 Uiso 1 1 calc GR .
C51 C 0.2983(16) 0.4401(12) -0.0091(12) 0.130(4) Uani 1 1 d . U
H51A H 0.219476 0.439213 -0.030641 0.195 Uiso 1 1 calc GR .
H51B H 0.330234 0.421594 -0.060482 0.195 Uiso 1 1 calc GR .
H51C H 0.348331 0.503232 0.026803 0.195 Uiso 1 1 calc GR .
C0AA C 0.1701(15) 0.3112(12) 0.0231(12) 0.130(4) Uani 1 1 d . U
H0AA H 0.159549 0.269530 0.062574 0.196 Uiso 1 1 calc GR .
H0AB H 0.149284 0.273880 -0.039364 0.196 Uiso 1 1 calc GR .
H0AC H 0.119796 0.348166 0.030999 0.196 Uiso 1 1 calc GR .
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'
I I -0.4742 1.8119 '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_
_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
Cu2 I2 Cu2 69.56(4) . 2_566
Cu1 I1 Cu1 69.65(4) . 2_655
I2 Cu2 I2 110.44(4) . 2_566
I2 Cu2 Cu2 54.82(3) 2_566 2_566
I2 Cu2 Cu2 55.61(4) . 2_566
C3 Cu2 I2 123.3(2) . 2_566
C3 Cu2 I2 126.3(2) . .
C3 Cu2 Cu2 178.0(2) . 2_566
I1 Cu1 I1 110.35(4) . 2_655
I1 Cu1 Cu1 56.43(4) . 2_655
I1 Cu1 Cu1 53.93(4) 2_655 2_655
C1 Cu1 I1 130.7(2) . .
C1 Cu1 I1 118.8(2) . 2_655
C1 Cu1 Cu1 172.1(2) . 2_655
N2 N1 C5 116.7(6) . .
N2 N1 C1 117.2(6) . .
C1 N1 C5 126.1(6) . .
N2 N3 C11 121.2(6) . .
N2 N3 C2 110.1(6) . .
C2 N3 C11 128.3(6) . .
N1 N2 N3 103.0(6) . .
N5 N6 C4 111.0(6) . .
N5 N6 C29 118.7(6) . .
C4 N6 C29 130.3(7) . .
N5 N4 C17 117.3(6) . .
N5 N4 C3 116.6(6) . .
C3 N4 C17 126.1(6) . .
N6 N5 N4 102.4(6) . .
C12 C11 N3 117.1(7) . .
C16 C11 N3 118.5(7) . .
C16 C11 C12 124.4(7) . .
N3 C2 Cl1 120.5(5) . .
N3 C2 C1 110.8(7) . .
C1 C2 Cl1 128.7(6) . .
N6 C4 Cl2 120.6(6) . .
N6 C4 C3 109.1(7) . .
C3 C4 Cl2 130.4(6) . .
C18 C17 N4 118.5(7) . .
C18 C17 C22 123.8(7) . .
C22 C17 N4 117.8(7) . .
C17 C18 C23 121.5(7) . .
C19 C18 C17 117.8(8) . .
C19 C18 C23 120.7(8) . .
C29 C34 C33 116.1(8) . .
C29 C34 C35 122.6(8) . .
C33 C34 C35 121.2(7) . .
C10 C5 N1 117.3(7) . .
C10 C5 C6 124.9(7) . .
C6 C5 N1 117.8(7) . .
C34 C29 N6 117.6(7) . .
C30 C29 N6 118.3(7) . .
C30 C29 C34 124.0(7) . .
N1 C1 Cu1 128.2(5) . .
C2 C1 Cu1 132.4(6) . .
C2 C1 N1 99.0(6) . .
C11 C12 C41 122.9(7) . .
C13 C12 C11 114.7(8) . .
C13 C12 C41 122.4(8) . .
C5 C10 C47 122.9(7) . .
C9 C10 C5 115.8(8) . .
C9 C10 C47 121.3(8) . .
N4 C3 Cu2 127.2(6) . .
N4 C3 C4 100.9(6) . .
C4 C3 Cu2 131.8(6) . .
C11 C16 C15 117.4(9) . .
C11 C16 C50 121.6(7) . .
C15 C16 C50 121.0(9) . .
C18 C23 H23 107.1 . .
C24 C23 C18 110.0(7) . .
C24 C23 H23 107.1 . .
C25 C23 C18 113.4(7) . .
C25 C23 H23 107.1 . .
C25 C23 C24 111.8(8) . .
C29 C30 C31 117.8(8) . .
C29 C30 C38 122.8(7) . .
C31 C30 C38 119.4(8) . .
C5 C6 C44 123.8(8) . .
C5 C6 C7 114.9(8) . .
C7 C6 C44 121.3(8) . .
C17 C22 C27 122.6(7) . .
C21 C22 C17 116.2(8) . .
C21 C22 C27 121.1(8) . .
C30 C31 H31 120.2 . .
C32 C31 C30 119.6(9) . .
C32 C31 H31 120.2 . .
C22 C27 H27 107.6 . .
C26 C27 C22 111.6(7) . .
C26 C27 H27 107.6 . .
C28 C27 C22 111.7(8) . .
C28 C27 H27 107.6 . .
C28 C27 C26 110.7(9) . .
C22 C21 H21 119.6 . .
C20 C21 C22 120.7(8) . .
C20 C21 H21 119.6 . .
C13 C14 H14 119.8 . .
C13 C14 C15 120.4(8) . .
C15 C14 H14 119.8 . .
C34 C33 H33 119.4 . .
C32 C33 C34 121.3(8) . .
C32 C33 H33 119.4 . .
C31 C32 H32 119.4 . .
C33 C32 C31 121.2(8) . .
C33 C32 H32 119.4 . .
C12 C13 H13 118.6 . .
C14 C13 C12 122.7(9) . .
C14 C13 H13 118.6 . .
C16 C15 H15 119.9 . .
C14 C15 C16 120.3(9) . .
C14 C15 H15 119.9 . .
C18 C19 H19 120.0 . .
C18 C19 C20 120.1(8) . .
C20 C19 H19 120.0 . .
C30 C38 H38 107.7 . .
C30 C38 C40 110.5(8) . .
C39 C38 C30 111.9(7) . .
C39 C38 H38 107.7 . .
C39 C38 C40 111.0(8) . .
C40 C38 H38 107.7 . .
C12 C41 H41 107.5 . .
C12 C41 C42 109.8(8) . .
C12 C41 C43 113.2(8) . .
C42 C41 H41 107.5 . .
C42 C41 C43 110.9(9) . .
C43 C41 H41 107.5 . .
C10 C9 H9 118.6 . .
C8 C9 C10 122.9(9) . .
C8 C9 H9 118.6 . .
C21 C20 C19 121.4(8) . .
C21 C20 H20 119.3 . .
C19 C20 H20 119.3 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C16 C50 H50 108.0 . .
C51 C50 C16 112.3(11) . .
C51 C50 H50 108.0 . .
C51 C50 C0AA 105.6(12) . .
C0AA C50 C16 114.8(13) . .
C0AA C50 H50 108.0 . .
C9 C8 H8 120.6 . .
C7 C8 C9 118.8(8) . .
C7 C8 H8 120.6 . .
C34 C35 H35 108.4 . .
C34 C35 C37 109.1(10) . .
C36 C35 C34 112.2(9) . .
C36 C35 H35 108.4 . .
C36 C35 C37 110.1(10) . .
C37 C35 H35 108.4 . .
C6 C44 H44 107.7 . .
C6 C44 C46 110.0(9) . .
C45 C44 C6 113.8(8) . .
C45 C44 H44 107.7 . .
C45 C44 C46 109.8(9) . .
C46 C44 H44 107.7 . .
C10 C47 H47 107.8 . .
C10 C47 C48 110.0(8) . .
C10 C47 C49 112.1(8) . .
C48 C47 H47 107.8 . .
C49 C47 H47 107.8 . .
C49 C47 C48 111.1(8) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C27 C26 H26A 109.5 . .
C27 C26 H26B 109.5 . .
C27 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C6 C7 H7 118.7 . .
C8 C7 C6 122.6(9) . .
C8 C7 H7 118.7 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48B 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45B 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43B 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C50 C0AA H0AA 109.5 . .
C50 C0AA H0AB 109.5 . .
C50 C0AA H0AC 109.5 . .
H0AA C0AA H0AB 109.5 . .
H0AA C0AA H0AC 109.5 . .
H0AB C0AA H0AC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I2 Cu2 2.5641(12) .
I2 Cu2 2.5888(12) 2_566
I1 Cu1 2.6185(13) 2_655
I1 Cu1 2.5402(12) .
Cu2 Cu2 2.9395(19) 2_566
Cu2 C3 1.943(7) .
Cu1 Cu1 2.9466(19) 2_655
Cu1 C1 1.929(7) .
Cl1 C2 1.714(8) .
Cl2 C4 1.705(8) .
N1 N2 1.320(8) .
N1 C5 1.460(9) .
N1 C1 1.382(10) .
N3 N2 1.340(8) .
N3 C11 1.442(9) .
N3 C2 1.355(9) .
N6 N5 1.337(8) .
N6 C4 1.364(10) .
N6 C29 1.450(10) .
N4 N5 1.338(8) .
N4 C17 1.457(9) .
N4 C3 1.358(9) .
C11 C12 1.406(11) .
C11 C16 1.378(12) .
C2 C1 1.381(10) .
C4 C3 1.381(11) .
C17 C18 1.391(11) .
C17 C22 1.398(11) .
C18 C23 1.536(11) .
C18 C19 1.365(11) .
C34 C29 1.392(11) .
C34 C33 1.396(12) .
C34 C35 1.521(13) .
C5 C10 1.382(11) .
C5 C6 1.395(12) .
C29 C30 1.369(12) .
C12 C13 1.391(11) .
C12 C41 1.495(13) .
C10 C9 1.378(12) .
C10 C47 1.494(12) .
C16 C15 1.397(12) .
C16 C50 1.512(14) .
C23 H23 1.0000 .
C23 C24 1.532(12) .
C23 C25 1.511(12) .
C30 C31 1.404(11) .
C30 C38 1.527(11) .
C6 C44 1.501(13) .
C6 C7 1.399(13) .
C22 C27 1.517(12) .
C22 C21 1.387(11) .
C31 H31 0.9500 .
C31 C32 1.372(12) .
C27 H27 1.0000 .
C27 C26 1.503(13) .
C27 C28 1.500(14) .
C21 H21 0.9500 .
C21 C20 1.374(13) .
C14 H14 0.9500 .
C14 C13 1.371(14) .
C14 C15 1.372(14) .
C33 H33 0.9500 .
C33 C32 1.369(13) .
C32 H32 0.9500 .
C13 H13 0.9500 .
C15 H15 0.9500 .
C19 H19 0.9500 .
C19 C20 1.386(13) .
C38 H38 1.0000 .
C38 C39 1.517(14) .
C38 C40 1.538(13) .
C41 H41 1.0000 .
C41 C42 1.530(14) .
C41 C43 1.546(15) .
C9 H9 0.9500 .
C9 C8 1.372(13) .
C20 H20 0.9500 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C50 H50 1.0000 .
C50 C51 1.47(2) .
C50 C0AA 1.480(19) .
C8 H8 0.9500 .
C8 C7 1.366(14) .
C35 H35 1.0000 .
C35 C36 1.468(15) .
C35 C37 1.527(17) .
C44 H44 1.0000 .
C44 C45 1.498(14) .
C44 C46 1.541(15) .
C47 H47 1.0000 .
C47 C48 1.529(13) .
C47 C49 1.529(14) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C7 H7 0.9500 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C0AA H0AA 0.9800 .
C0AA H0AB 0.9800 .
C0AA H0AC 0.9800 .
