# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2142862'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-01-18 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;
_audit_creation_date             2019-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H68 Cl2 Cu4 N6'
_chemical_formula_sum            'C54 H68 Cl2 Cu4 N6'
_chemical_formula_weight         1126.20
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   12.697(4)
_cell_length_b                   20.986(6)
_cell_length_c                   23.210(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.848(4)
_cell_angle_gamma                90
_cell_volume                     6005(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.523
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4099
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1512
_diffrn_reflns_av_unetI/netI     0.1092
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56373
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.326
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5851
_reflns_number_total             10557
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.576
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         10557
_refine_ls_number_restraints     1244
_refine_ls_R_factor_all          0.1642
_refine_ls_R_factor_gt           0.1039
_refine_ls_restrained_S_all      1.037
_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)+(0.1826P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2565
_refine_ls_wR_factor_ref         0.3020
_refine_special_details          ?
_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
 C53-C52 = C52-C51 = C50-C49 = C43-C38 = C44-C43 = C45-C43 = C47-C46 = C21-C19
 = C20-C19 = C19-C15 = C17-C16 = C23-C22 = C27-C26 = C25-C24
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C38 \\sim C4 \\sim C46 \\sim C17 \\sim C20 \\sim C22 \\sim C34 \\sim C5 \\sim
C32 \\sim C16 \\sim C7 \\sim C39 \\sim C43 \\sim C50 \\sim C33 \\sim C40 \\sim
C41 \\sim C14 \\sim C44 \\sim C6 \\sim C51 \\sim C21 \\sim C12 \\sim C54 \\sim
C23 \\sim C13 \\sim C27 \\sim C53 \\sim C47 \\sim C48 \\sim C24 \\sim C18 \\sim
C52 \\sim C25 \\sim C26 \\sim C45 \\sim C9 \\sim C30 \\sim C2 \\sim C36 \\sim
C35 \\sim C8 \\sim C29 \\sim C37 \\sim C28 \\sim C3 \\sim C1 \\sim C10 \\sim
C49 \\sim C15 \\sim C42 \\sim C11 \\sim C31 \\sim C19: within 3.8A with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(N5) \\sim Ueq, Uanis(Cu1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cl2) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 C46(H46), C16(H16), C43(H43), C19(H19)
4.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C50(H50A,H50B), C51(H51A,H51B), C54(H54A,H54B), C23(H23A,
 H23B), C27(H27A,H27B), C53(H53A,H53B), C24(H24A,H24B), C52(H52A,H52B),
 C25(H25A,H25B), C26(H26A,H26B), C49(H49A,H49B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C34(H34), C5(H5), C32(H32), C7(H7), C39(H39), C33(H33), C40(H40),
 C41(H41), C14(H14), C6(H6), C12(H12), C13(H13), C9(H9), C36(H36), C31(H31)
4.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C44(H44A,H44B,H44C), C21(H21A,H21B,
 H21C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C18(H18A,H18B,H18C), C45(H45A,
 H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 -0.62777(9) -0.21082(6) 0.40768(4) 0.0442(3) Uani 1 1 d . U . . .
Cu2 Cu -0.75368(8) -0.19801(6) 0.30627(4) 0.0439(3) Uani 1 1 d . . . . .
Cu4 Cu -0.76030(10) -0.12552(5) 0.40400(5) 0.0473(4) Uani 1 1 d . . . . .
Cu3 Cu -0.61491(10) -0.11432(5) 0.32646(5) 0.0492(4) Uani 1 1 d . . . . .
Cl1 Cl -0.8229(2) -0.07909(13) 0.31324(11) 0.0652(8) Uani 1 1 d . U . . .
Cl2 Cl -0.5562(3) -0.08953(15) 0.42445(12) 0.0762(9) Uani 1 1 d . U . . .
N2 N -0.8714(5) -0.2554(3) 0.3109(3) 0.0318(15) Uani 1 1 d . U . . .
N1 N -0.7486(6) -0.2113(3) 0.4998(3) 0.0405(17) Uani 1 1 d . . . . .
N4 N -0.6313(6) -0.1764(4) 0.2163(3) 0.0439(18) Uani 1 1 d . . . . .
N5 N -0.5137(5) -0.2630(3) 0.3919(3) 0.0362(16) Uani 1 1 d . U . . .
N6 N -0.5590(6) -0.0517(4) 0.2660(3) 0.053(2) Uani 1 1 d . . . . .
N3 N -0.8150(8) -0.0800(4) 0.4749(3) 0.058(2) Uani 1 1 d . . . . .
C38 C -0.3470(8) -0.2673(4) 0.4737(4) 0.0569(18) Uani 1 1 d D U . . .
C4 C -0.9637(8) -0.3233(5) 0.4771(4) 0.0536(17) Uani 1 1 d . U . . .
H4 H -1.005707 -0.345647 0.445155 0.064 Uiso 1 1 calc R . . . .
C46 C -0.5799(9) -0.3876(5) 0.4264(5) 0.064(2) Uani 1 1 d D U . . .
H46 H -0.619370 -0.357846 0.396351 0.077 Uiso 1 1 calc R . . . .
C17 C -1.1605(10) -0.1956(7) 0.2819(6) 0.099(3) Uani 1 1 d D U . . .
H17A H -1.164674 -0.161419 0.308803 0.149 Uiso 1 1 calc GR . . . .
H17B H -1.150127 -0.235165 0.303215 0.149 Uiso 1 1 calc GR . . . .
H17C H -1.226654 -0.197355 0.251468 0.149 Uiso 1 1 calc GR . . . .
C20 C -0.8278(11) -0.4376(5) 0.2736(6) 0.099(4) Uani 1 1 d D U . . .
H20A H -0.839888 -0.462600 0.237974 0.148 Uiso 1 1 calc GR . . . .
H20B H -0.891475 -0.438665 0.289037 0.148 Uiso 1 1 calc GR . . . .
H20C H -0.767453 -0.454886 0.302532 0.148 Uiso 1 1 calc GR . . . .
C22 C -0.6857(9) -0.1616(4) 0.5359(4) 0.0613(18) Uani 1 1 d D U . . .
H22A H -0.620388 -0.153893 0.522251 0.074 Uiso 1 1 calc R . . . .
H22B H -0.664027 -0.176111 0.576734 0.074 Uiso 1 1 calc R . . . .
C34 C -0.5451(8) -0.2045(5) 0.1324(4) 0.0583(17) Uani 1 1 d . U . . .
H34 H -0.582390 -0.174833 0.105256 0.070 Uiso 1 1 calc R . . . .
C5 C -0.9798(9) -0.3329(5) 0.5328(4) 0.0627(19) Uani 1 1 d . U . . .
H5 H -1.032692 -0.361462 0.537996 0.075 Uiso 1 1 calc R . . . .
C32 C -0.4151(9) -0.2909(6) 0.1577(5) 0.065(2) Uani 1 1 d . U . . .
H32 H -0.368562 -0.319482 0.145737 0.078 Uiso 1 1 calc R . . . .
C16 C -1.0648(8) -0.1840(5) 0.2535(5) 0.063(2) Uani 1 1 d D U . . .
H16 H -1.002755 -0.170534 0.285077 0.075 Uiso 1 1 calc R . . . .
C7 C -0.8403(9) -0.2588(5) 0.5754(4) 0.0597(17) Uani 1 1 d . U . . .
H7 H -0.799887 -0.236553 0.607872 0.072 Uiso 1 1 calc R . . . .
C39 C -0.2832(9) -0.2991(5) 0.5218(5) 0.064(2) Uani 1 1 d . U . . .
H39 H -0.217650 -0.281350 0.541986 0.077 Uiso 1 1 calc R . . . .
C43 C -0.3146(8) -0.2014(4) 0.4564(4) 0.064(2) Uani 1 1 d D U . . .
H43 H -0.373125 -0.185786 0.423892 0.077 Uiso 1 1 calc R . . . .
C50 C -0.6205(9) -0.0598(5) 0.2031(5) 0.0686(19) Uani 1 1 d D U . . .
H50A H -0.569369 -0.060573 0.177982 0.082 Uiso 1 1 calc R . . . .
H50B H -0.667279 -0.023102 0.191594 0.082 Uiso 1 1 calc R . . . .
C33 C -0.4703(9) -0.2458(5) 0.1184(5) 0.064(2) Uani 1 1 d . U . . .
H33 H -0.456493 -0.243232 0.080879 0.077 Uiso 1 1 calc R . . . .
C40 C -0.3146(8) -0.3548(5) 0.5395(5) 0.064(2) Uani 1 1 d . U . . .
H40 H -0.271576 -0.374217 0.572914 0.077 Uiso 1 1 calc R . . . .
C41 C -0.4087(9) -0.3845(5) 0.5098(5) 0.066(2) Uani 1 1 d . U . . .
H41 H -0.427013 -0.424344 0.522101 0.079 Uiso 1 1 calc R . . . .
C14 C -0.9732(9) -0.3554(6) 0.1770(5) 0.068(2) Uani 1 1 d . U . . .
H14 H -0.953270 -0.391664 0.159052 0.082 Uiso 1 1 calc R . . . .
C44 C -0.2114(10) -0.2044(7) 0.4337(7) 0.112(4) Uani 1 1 d D U . . .
H44A H -0.153662 -0.222215 0.463891 0.167 Uiso 1 1 calc GR . . . .
H44B H -0.191812 -0.162217 0.424132 0.167 Uiso 1 1 calc GR . . . .
H44C H -0.223775 -0.230663 0.398881 0.167 Uiso 1 1 calc GR . . . .
C6 C -0.9176(9) -0.3002(5) 0.5820(5) 0.063(2) Uani 1 1 d . U . . .
H6 H -0.929930 -0.307135 0.619439 0.076 Uiso 1 1 calc R . . . .
C51 C -0.4411(9) -0.0679(6) 0.2725(4) 0.072(2) Uani 1 1 d D U . . .
H51A H -0.414326 -0.051991 0.239473 0.087 Uiso 1 1 calc R . . . .
H51B H -0.428507 -0.113454 0.276516 0.087 Uiso 1 1 calc R . . . .
C21 C -0.7236(9) -0.3676(6) 0.2193(5) 0.081(3) Uani 1 1 d D U . . .
H21A H -0.656993 -0.387990 0.238976 0.121 Uiso 1 1 calc GR . . . .
H21B H -0.709214 -0.324162 0.210642 0.121 Uiso 1 1 calc GR . . . .
H21C H -0.754815 -0.389661 0.183038 0.121 Uiso 1 1 calc GR . . . .
C12 C -1.0977(9) -0.2705(5) 0.1745(5) 0.067(2) Uani 1 1 d . U . . .
H12 H -1.161562 -0.250151 0.155319 0.081 Uiso 1 1 calc R . . . .
C54 C -0.5580(10) 0.0159(6) 0.2849(5) 0.078(2) Uani 1 1 d . U . . .
H54A H -0.625731 0.026613 0.295003 0.094 Uiso 1 1 calc R . . . .
H54B H -0.548655 0.043904 0.253273 0.094 Uiso 1 1 calc R . . . .
C23 C -0.7498(10) -0.0986(5) 0.5334(5) 0.073(2) Uani 1 1 d D U . . .
H23A H -0.797588 -0.102194 0.560222 0.088 Uiso 1 1 calc R . . . .
H23B H -0.698673 -0.064628 0.548198 0.088 Uiso 1 1 calc R . . . .
C13 C -1.0674(9) -0.3244(6) 0.1513(5) 0.072(2) Uani 1 1 d . U . . .
H13 H -1.111866 -0.340918 0.116802 0.086 Uiso 1 1 calc R . . . .
C27 C -0.8198(10) -0.0111(6) 0.4680(5) 0.084(2) Uani 1 1 d D U . . .
H27A H -0.756836 0.004634 0.455648 0.101 Uiso 1 1 calc R . . . .
H27B H -0.823066 0.009459 0.504999 0.101 Uiso 1 1 calc R . . . .
C53 C -0.4646(10) 0.0232(6) 0.3383(5) 0.083(3) Uani 1 1 d D U . . .
H53A H -0.488342 0.019127 0.374905 0.100 Uiso 1 1 calc R . . . .
H53B H -0.428748 0.064008 0.338058 0.100 Uiso 1 1 calc R . . . .
C47 C -0.5506(11) -0.4467(6) 0.3939(5) 0.097(3) Uani 1 1 d D U . . .
H47A H -0.509132 -0.475920 0.422281 0.145 Uiso 1 1 calc GR . . . .
H47B H -0.508637 -0.433837 0.366541 0.145 Uiso 1 1 calc GR . . . .
H47C H -0.615955 -0.467245 0.372499 0.145 Uiso 1 1 calc GR . . . .
C48 C -0.6545(10) -0.4057(6) 0.4665(6) 0.089(3) Uani 1 1 d . U . . .
H48A H -0.721196 -0.422529 0.442803 0.133 Uiso 1 1 calc GR . . . .
H48B H -0.669462 -0.368592 0.487374 0.133 Uiso 1 1 calc GR . . . .
H48C H -0.619700 -0.437332 0.494519 0.133 Uiso 1 1 calc GR . . . .
C24 C -0.9279(10) -0.0993(5) 0.4675(5) 0.0723(19) Uani 1 1 d D U . . .
H24A H -0.951954 -0.091584 0.503550 0.087 Uiso 1 1 calc R . . . .
H24B H -0.937208 -0.144082 0.457396 0.087 Uiso 1 1 calc R . . . .
C18 C -1.0902(12) -0.1306(6) 0.2088(6) 0.096(3) Uani 1 1 d . U . . .
H18A H -1.148783 -0.143119 0.176402 0.144 Uiso 1 1 calc GR . . . .
H18B H -1.027208 -0.121320 0.194254 0.144 Uiso 1 1 calc GR . . . .
H18C H -1.110783 -0.093257 0.227444 0.144 Uiso 1 1 calc GR . . . .
C52 C -0.3901(9) -0.0322(5) 0.3306(5) 0.083(3) Uani 1 1 d D U . . .
H52A H -0.380992 -0.061117 0.364015 0.100 Uiso 1 1 calc R . . . .
H52B H -0.319309 -0.015920 0.329137 0.100 Uiso 1 1 calc R . . . .
C25 C -0.9908(11) -0.0573(6) 0.4164(5) 0.089(3) Uani 1 1 d D U . . .
H25A H -0.997877 -0.078403 0.378490 0.106 Uiso 1 1 calc R . . . .
H25B H -1.062538 -0.047372 0.421613 0.106 Uiso 1 1 calc R . . . .
C26 C -0.9236(10) 0.0012(6) 0.4202(5) 0.087(3) Uani 1 1 d D U . . .
H26A H -0.962118 0.037623 0.430777 0.105 Uiso 1 1 calc R . . . .
H26B H -0.906541 0.009758 0.382357 0.105 Uiso 1 1 calc R . . . .
C45 C -0.3022(12) -0.1545(6) 0.5077(5) 0.108(4) Uani 1 1 d D U . . .
H45A H -0.370624 -0.149577 0.517996 0.162 Uiso 1 1 calc GR . . . .
H45B H -0.278869 -0.113989 0.496077 0.162 Uiso 1 1 calc GR . . . .
H45C H -0.249304 -0.170370 0.541380 0.162 Uiso 1 1 calc GR . . . .
C9 C -0.8957(7) -0.2755(5) 0.3595(4) 0.0458(15) Uani 1 1 d . U . . .
H9 H -0.952735 -0.304437 0.354313 0.055 Uiso 1 1 calc R . . . .
C30 C -0.5009(8) -0.2519(5) 0.2325(4) 0.0510(16) Uani 1 1 d . U . . .
C2 C -0.8468(8) -0.2590(5) 0.4185(4) 0.0476(16) Uani 1 1 d . U . . .
C36 C -0.4912(8) -0.2716(5) 0.3409(4) 0.0497(16) Uani 1 1 d . U . . .
H36 H -0.438242 -0.301955 0.339999 0.060 Uiso 1 1 calc R . . . .
C35 C -0.5618(8) -0.2096(5) 0.1896(4) 0.0542(16) Uani 1 1 d . U . . .
C8 C -0.8221(8) -0.2501(5) 0.5194(4) 0.0531(16) Uani 1 1 d . U . . .
C29 C -0.5365(7) -0.2409(5) 0.2862(4) 0.0468(16) Uani 1 1 d . U . . .
C37 C -0.4449(8) -0.2962(5) 0.4429(4) 0.0526(16) Uani 1 1 d . U . . .
C28 C -0.6176(8) -0.1940(5) 0.2756(4) 0.0501(16) Uani 1 1 d . U . . .
C3 C -0.8872(8) -0.2818(5) 0.4679(4) 0.0498(16) Uani 1 1 d . U . . .
C1 C -0.7615(8) -0.2153(4) 0.4393(4) 0.0483(16) Uani 1 1 d . U . . .
C10 C -0.9390(8) -0.2785(5) 0.2557(4) 0.0510(16) Uani 1 1 d . U . . .
C49 C -0.6900(8) -0.1205(4) 0.1916(4) 0.0588(18) Uani 1 1 d D U . . .
H49A H -0.752291 -0.115236 0.208541 0.071 Uiso 1 1 calc R . . . .
H49B H -0.716774 -0.126203 0.149103 0.071 Uiso 1 1 calc R . . . .
C15 C -0.9068(7) -0.3330(5) 0.2299(4) 0.0575(18) Uani 1 1 d D U . . .
C42 C -0.4768(8) -0.3542(5) 0.4608(4) 0.0577(18) Uani 1 1 d . U . . .
C11 C -1.0336(8) -0.2447(5) 0.2276(4) 0.0572(18) Uani 1 1 d . U . . .
C31 C -0.4293(8) -0.2935(5) 0.2151(4) 0.0562(17) Uani 1 1 d . U . . .
H31 H -0.390894 -0.323057 0.241877 0.067 Uiso 1 1 calc R . . . .
C19 C -0.8031(7) -0.3690(4) 0.2598(4) 0.061(2) Uani 1 1 d D U . . .
H19 H -0.769330 -0.347498 0.297150 0.074 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.5233(16) . ?
Cu1 Cu4 2.4444(17) . ?
Cu1 Cu3 2.7981(17) . ?
Cu1 Cl2 2.700(3) . ?
Cu1 N5 1.920(7) . ?
Cu1 C1 2.007(9) . ?
Cu2 Cu4 2.7493(17) . ?
Cu2 Cu3 2.4523(16) . ?
Cu2 Cl1 2.664(3) . ?
Cu2 N2 1.942(7) . ?
Cu2 C28 2.021(9) . ?
Cu4 Cu3 2.8795(18) . ?
Cu4 Cl1 2.284(3) . ?
Cu4 Cl2 2.631(3) . ?
Cu4 N3 2.156(8) . ?
Cu4 C1 2.055(9) . ?
Cu3 Cl1 2.688(3) . ?
Cu3 Cl2 2.278(3) . ?
Cu3 N6 2.164(8) . ?
Cu3 C28 2.042(10) . ?
N2 C9 1.310(10) . ?
N2 C10 1.444(11) . ?
N1 C22 1.450(12) . ?
N1 C8 1.393(12) . ?
N1 C1 1.377(11) . ?
N4 C35 1.382(12) . ?
N4 C28 1.397(11) . ?
N4 C49 1.434(12) . ?
N5 C36 1.296(11) . ?
N5 C37 1.467(11) . ?
N6 C50 1.492(12) . ?
N6 C51 1.506(13) . ?
N6 C54 1.484(14) . ?
N3 C23 1.465(13) . ?
N3 C27 1.454(13) . ?
N3 C24 1.458(14) . ?
C38 C39 1.384(13) . ?
C38 C43 1.523(8) . ?
C38 C37 1.415(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(12) . ?
C4 C3 1.361(13) . ?
C46 H46 0.9800 . ?
C46 C47 1.543(9) . ?
C46 C48 1.526(15) . ?
C46 C42 1.531(14) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C16 1.535(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C19 1.523(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.547(8) . ?
C34 H34 0.9300 . ?
C34 C33 1.382(14) . ?
C34 C35 1.398(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.402(15) . ?
C32 H32 0.9300 . ?
C32 C33 1.384(14) . ?
C32 C31 1.386(13) . ?
C16 H16 0.9800 . ?
C16 C18 1.508(15) . ?
C16 C11 1.504(14) . ?
C7 H7 0.9300 . ?
C7 C6 1.346(14) . ?
C7 C8 1.387(13) . ?
C39 H39 0.9300 . ?
C39 C40 1.330(14) . ?
C43 H43 0.9800 . ?
C43 C44 1.526(9) . ?
C43 C45 1.524(9) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49 1.536(8) . ?
C33 H33 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.378(14) . ?
C41 H41 0.9300 . ?
C41 C42 1.405(13) . ?
C14 H14 0.9300 . ?
C14 C13 1.367(15) . ?
C14 C15 1.395(13) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C6 H6 0.9300 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.543(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C19 1.536(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.346(15) . ?
C12 C11 1.412(13) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C53 1.504(16) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C13 H13 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.529(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C52 1.537(9) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.538(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.487(17) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C2 1.405(12) . ?
C30 C35 1.417(13) . ?
C30 C29 1.443(12) . ?
C30 C31 1.388(13) . ?
C2 C3 1.443(12) . ?
C2 C1 1.414(13) . ?
C36 H36 0.9300 . ?
C36 C29 1.416(12) . ?
C8 C3 1.443(13) . ?
C29 C28 1.402(13) . ?
C37 C42 1.378(14) . ?
C10 C15 1.396(13) . ?
C10 C11 1.413(13) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C15 C19 1.533(8) . ?
C31 H31 0.9300 . ?
C19 H19 0.9800 . ?

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
Cu2 Cu1 Cu3 54.59(4) . . ?
Cu2 Cu1 Cl2 98.65(8) . . ?
Cu4 Cu1 Cu2 67.18(5) . . ?
Cu4 Cu1 Cu3 66.23(5) . . ?
Cu4 Cu1 Cl2 61.30(8) . . ?
Cl2 Cu1 Cu3 48.91(7) . . ?
N5 Cu1 Cu2 102.8(2) . . ?
N5 Cu1 Cu4 162.9(2) . . ?
N5 Cu1 Cu3 96.7(2) . . ?
N5 Cu1 Cl2 108.8(2) . . ?
N5 Cu1 C1 141.8(3) . . ?
C1 Cu1 Cu2 86.8(3) . . ?
C1 Cu1 Cu4 53.9(3) . . ?
C1 Cu1 Cu3 118.1(3) . . ?
C1 Cu1 Cl2 106.0(3) . . ?
Cu1 Cu2 Cu4 55.04(4) . . ?
Cu1 Cu2 Cl1 100.82(7) . . ?
Cu3 Cu2 Cu1 68.42(5) . . ?
Cu3 Cu2 Cu4 66.94(5) . . ?
Cu3 Cu2 Cl1 63.24(8) . . ?
Cl1 Cu2 Cu4 49.89(6) . . ?
N2 Cu2 Cu1 101.93(18) . . ?
N2 Cu2 Cu4 97.02(19) . . ?
N2 Cu2 Cu3 163.91(19) . . ?
N2 Cu2 Cl1 108.0(2) . . ?
N2 Cu2 C28 141.1(3) . . ?
C28 Cu2 Cu1 85.9(3) . . ?
C28 Cu2 Cu4 117.7(3) . . ?
C28 Cu2 Cu3 53.3(3) . . ?
C28 Cu2 Cl1 107.7(3) . . ?
Cu1 Cu4 Cu2 57.78(4) . . ?
Cu1 Cu4 Cu3 62.79(5) . . ?
Cu1 Cu4 Cl2 64.14(9) . . ?
Cu2 Cu4 Cu3 51.59(4) . . ?
Cl1 Cu4 Cu1 115.43(8) . . ?
Cl1 Cu4 Cu2 63.11(8) . . ?
Cl1 Cu4 Cu3 61.48(8) . . ?
Cl1 Cu4 Cl2 98.88(11) . . ?
Cl2 Cu4 Cu2 94.84(8) . . ?
Cl2 Cu4 Cu3 48.57(7) . . ?
N3 Cu4 Cu1 130.0(2) . . ?
N3 Cu4 Cu2 162.5(3) . . ?
N3 Cu4 Cu3 144.4(2) . . ?
N3 Cu4 Cl1 114.2(2) . . ?
N3 Cu4 Cl2 102.6(3) . . ?
C1 Cu4 Cu1 52.1(3) . . ?
C1 Cu4 Cu2 80.0(3) . . ?
C1 Cu4 Cu3 113.0(3) . . ?
C1 Cu4 Cl1 136.4(3) . . ?
C1 Cu4 Cl2 107.0(3) . . ?
C1 Cu4 N3 93.8(3) . . ?
Cu1 Cu3 Cu4 50.98(4) . . ?
Cu2 Cu3 Cu1 56.99(4) . . ?
Cu2 Cu3 Cu4 61.46(4) . . ?
Cu2 Cu3 Cl1 62.22(8) . . ?
Cl1 Cu3 Cu1 93.55(7) . . ?
Cl1 Cu3 Cu4 48.29(6) . . ?
Cl2 Cu3 Cu1 63.29(8) . . ?
Cl2 Cu3 Cu2 113.77(8) . . ?
Cl2 Cu3 Cu4 60.02(9) . . ?
Cl2 Cu3 Cl1 97.42(11) . . ?
N6 Cu3 Cu1 163.4(2) . . ?
N6 Cu3 Cu2 130.1(2) . . ?
N6 Cu3 Cu4 144.5(2) . . ?
N6 Cu3 Cl1 103.0(2) . . ?
N6 Cu3 Cl2 115.4(2) . . ?
C28 Cu3 Cu1 78.5(3) . . ?
C28 Cu3 Cu2 52.5(3) . . ?
C28 Cu3 Cu4 111.7(3) . . ?
C28 Cu3 Cl1 106.2(3) . . ?
C28 Cu3 Cl2 136.1(3) . . ?
C28 Cu3 N6 94.9(3) . . ?
Cu2 Cl1 Cu3 54.54(6) . . ?
Cu4 Cl1 Cu2 67.00(7) . . ?
Cu4 Cl1 Cu3 70.23(8) . . ?
Cu4 Cl2 Cu1 54.56(6) . . ?
Cu3 Cl2 Cu1 67.80(8) . . ?
Cu3 Cl2 Cu4 71.41(8) . . ?
C9 N2 Cu2 126.2(6) . . ?
C9 N2 C10 116.3(7) . . ?
C10 N2 Cu2 117.5(5) . . ?
C8 N1 C22 123.4(8) . . ?
C1 N1 C22 123.2(8) . . ?
C1 N1 C8 111.8(8) . . ?
C35 N4 C28 111.5(8) . . ?
C35 N4 C49 124.1(8) . . ?
C28 N4 C49 122.7(8) . . ?
C36 N5 Cu1 126.5(6) . . ?
C36 N5 C37 116.8(8) . . ?
C37 N5 Cu1 116.6(5) . . ?
C50 N6 Cu3 112.9(5) . . ?
C50 N6 C51 110.3(8) . . ?
C51 N6 Cu3 105.6(6) . . ?
C54 N6 Cu3 111.7(7) . . ?
C54 N6 C50 111.4(8) . . ?
C54 N6 C51 104.4(8) . . ?
C23 N3 Cu4 112.1(6) . . ?
C27 N3 Cu4 111.7(7) . . ?
C27 N3 C23 111.4(8) . . ?
C27 N3 C24 104.4(9) . . ?
C24 N3 Cu4 106.0(6) . . ?
C24 N3 C23 110.9(8) . . ?
C39 C38 C43 120.5(9) . . ?
C39 C38 C37 118.3(9) . . ?
C37 C38 C43 121.1(8) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(10) . . ?
C47 C46 H46 107.9 . . ?
C48 C46 H46 107.9 . . ?
C48 C46 C47 110.9(10) . . ?
C48 C46 C42 111.9(9) . . ?
C42 C46 H46 107.9 . . ?
C42 C46 C47 110.3(9) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
N1 C22 H22A 109.1 . . ?
N1 C22 H22B 109.1 . . ?
N1 C22 C23 112.4(9) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C33 C34 H34 121.8 . . ?
C33 C34 C35 116.3(10) . . ?
C35 C34 H34 121.8 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(10) . . ?
C6 C5 H5 119.5 . . ?
C33 C32 H32 120.1 . . ?
C33 C32 C31 119.9(10) . . ?
C31 C32 H32 120.1 . . ?
C17 C16 H16 107.6 . . ?
C18 C16 C17 110.6(10) . . ?
C18 C16 H16 107.6 . . ?
C11 C16 C17 110.4(9) . . ?
C11 C16 H16 107.6 . . ?
C11 C16 C18 112.9(9) . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.8(11) . . ?
C8 C7 H7 120.6 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.8(10) . . ?
C40 C39 H39 119.6 . . ?
C38 C43 H43 107.7 . . ?
C38 C43 C44 111.2(9) . . ?
C38 C43 C45 111.4(9) . . ?
C44 C43 H43 107.7 . . ?
C45 C43 H43 107.7 . . ?
C45 C43 C44 111.1(10) . . ?
N6 C50 H50A 108.7 . . ?
N6 C50 H50B 108.7 . . ?
N6 C50 C49 114.2(8) . . ?
H50A C50 H50B 107.6 . . ?
C49 C50 H50A 108.7 . . ?
C49 C50 H50B 108.7 . . ?
C34 C33 C32 122.8(10) . . ?
C34 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C39 C40 H40 118.9 . . ?
C39 C40 C41 122.1(10) . . ?
C41 C40 H40 118.9 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.4(10) . . ?
C42 C41 H41 120.3 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(11) . . ?
C15 C14 H14 119.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(10) . . ?
C7 C6 H6 119.8 . . ?
N6 C51 H51A 111.7 . . ?
N6 C51 H51B 111.7 . . ?
N6 C51 C52 100.2(9) . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51A 111.7 . . ?
C52 C51 H51B 111.7 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C11 120.6(11) . . ?
C11 C12 H12 119.7 . . ?
N6 C54 H54A 110.3 . . ?
N6 C54 H54B 110.3 . . ?
N6 C54 C53 106.9(9) . . ?
H54A C54 H54B 108.6 . . ?
C53 C54 H54A 110.3 . . ?
C53 C54 H54B 110.3 . . ?
N3 C23 C22 116.0(8) . . ?
N3 C23 H23A 108.3 . . ?
N3 C23 H23B 108.3 . . ?
C22 C23 H23A 108.3 . . ?
C22 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C14 C13 H13 119.0 . . ?
C12 C13 C14 122.0(10) . . ?
C12 C13 H13 119.0 . . ?
N3 C27 H27A 110.8 . . ?
N3 C27 H27B 110.8 . . ?
N3 C27 C26 104.7(10) . . ?
H27A C27 H27B 108.9 . . ?
C26 C27 H27A 110.8 . . ?
C26 C27 H27B 110.8 . . ?
C54 C53 H53A 111.3 . . ?
C54 C53 H53B 111.3 . . ?
C54 C53 C52 102.2(10) . . ?
H53A C53 H53B 109.2 . . ?
C52 C53 H53A 111.3 . . ?
C52 C53 H53B 111.3 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N3 C24 H24A 110.9 . . ?
N3 C24 H24B 110.9 . . ?
N3 C24 C25 104.2(10) . . ?
H24A C24 H24B 108.9 . . ?
C25 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C51 C52 H52A 109.8 . . ?
C51 C52 H52B 109.8 . . ?
C53 C52 C51 109.2(10) . . ?
C53 C52 H52A 109.8 . . ?
C53 C52 H52B 109.8 . . ?
H52A C52 H52B 108.3 . . ?
C24 C25 H25A 110.9 . . ?
C24 C25 H25B 110.9 . . ?
H25A C25 H25B 109.0 . . ?
C26 C25 C24 104.0(10) . . ?
C26 C25 H25A 110.9 . . ?
C26 C25 H25B 110.9 . . ?
C27 C26 H26A 110.4 . . ?
C27 C26 H26B 110.4 . . ?
C25 C26 C27 106.6(10) . . ?
C25 C26 H26A 110.4 . . ?
C25 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N2 C9 H9 115.8 . . ?
N2 C9 C2 128.4(9) . . ?
C2 C9 H9 115.8 . . ?
C35 C30 C29 106.0(9) . . ?
C31 C30 C35 118.3(9) . . ?
C31 C30 C29 135.7(10) . . ?
C9 C2 C3 122.3(9) . . ?
C9 C2 C1 128.0(9) . . ?
C1 C2 C3 109.4(8) . . ?
N5 C36 H36 115.7 . . ?
N5 C36 C29 128.6(9) . . ?
C29 C36 H36 115.7 . . ?
N4 C35 C34 130.1(10) . . ?
N4 C35 C30 107.5(8) . . ?
C34 C35 C30 122.4(10) . . ?
N1 C8 C3 107.2(8) . . ?
C7 C8 N1 131.2(10) . . ?
C7 C8 C3 121.6(10) . . ?
C36 C29 C30 123.8(9) . . ?
C28 C29 C30 109.2(8) . . ?
C28 C29 C36 126.9(9) . . ?
C38 C37 N5 119.0(8) . . ?
C42 C37 N5 120.1(9) . . ?
C42 C37 C38 120.8(9) . . ?
Cu2 C28 Cu3 74.2(3) . . ?
N4 C28 Cu2 116.3(6) . . ?
N4 C28 Cu3 109.5(6) . . ?
N4 C28 C29 105.8(8) . . ?
C29 C28 Cu2 124.2(7) . . ?
C29 C28 Cu3 124.2(7) . . ?
C4 C3 C2 137.7(10) . . ?
C4 C3 C8 117.0(9) . . ?
C8 C3 C2 105.3(8) . . ?
Cu1 C1 Cu4 74.0(3) . . ?
N1 C1 Cu1 117.8(7) . . ?
N1 C1 Cu4 109.9(6) . . ?
N1 C1 C2 106.3(8) . . ?
C2 C1 Cu1 123.5(7) . . ?
C2 C1 Cu4 122.5(7) . . ?
C15 C10 N2 118.8(8) . . ?
C15 C10 C11 121.1(9) . . ?
C11 C10 N2 120.1(9) . . ?
N4 C49 C50 112.7(8) . . ?
N4 C49 H49A 109.0 . . ?
N4 C49 H49B 109.0 . . ?
C50 C49 H49A 109.0 . . ?
C50 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C14 C15 C10 118.5(9) . . ?
C14 C15 C19 120.3(9) . . ?
C10 C15 C19 121.2(8) . . ?
C41 C42 C46 119.9(10) . . ?
C37 C42 C46 121.5(9) . . ?
C37 C42 C41 118.4(10) . . ?
C12 C11 C16 121.5(9) . . ?
C12 C11 C10 117.4(10) . . ?
C10 C11 C16 121.1(9) . . ?
C32 C31 C30 120.0(10) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C20 C19 C21 110.2(9) . . ?
C20 C19 C15 111.4(9) . . ?
C20 C19 H19 108.6 . . ?
C21 C19 H19 108.6 . . ?
C15 C19 C21 109.4(8) . . ?
C15 C19 H19 108.6 . . ?

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 N5 C36 C29 6.6(14) . . . . ?
Cu1 N5 C37 C38 -93.9(9) . . . . ?
Cu1 N5 C37 C42 84.9(10) . . . . ?
Cu2 N2 C9 C2 2.7(14) . . . . ?
Cu2 N2 C10 C15 86.5(10) . . . . ?
Cu2 N2 C10 C11 -90.9(10) . . . . ?
Cu4 N3 C23 C22 -21.0(12) . . . . ?
Cu4 N3 C27 C26 77.5(10) . . . . ?
Cu4 N3 C24 C25 -77.6(9) . . . . ?
Cu3 N6 C50 C49 -14.2(12) . . . . ?
Cu3 N6 C51 C52 -78.8(8) . . . . ?
Cu3 N6 C54 C53 72.8(10) . . . . ?
N2 C9 C2 C3 175.6(9) . . . . ?
N2 C9 C2 C1 2.1(16) . . . . ?
N2 C10 C15 C14 179.3(9) . . . . ?
N2 C10 C15 C19 1.5(15) . . . . ?
N2 C10 C11 C16 1.1(15) . . . . ?
N2 C10 C11 C12 -178.5(9) . . . . ?
N1 C22 C23 N3 -41.6(13) . . . . ?
N1 C8 C3 C4 178.8(8) . . . . ?
N1 C8 C3 C2 0.1(10) . . . . ?
N5 C36 C29 C30 176.6(9) . . . . ?
N5 C36 C29 C28 -0.5(16) . . . . ?
N5 C37 C42 C46 4.0(15) . . . . ?
N5 C37 C42 C41 180.0(9) . . . . ?
N6 C50 C49 N4 -48.6(13) . . . . ?
N6 C51 C52 C53 -25.0(11) . . . . ?
N6 C54 C53 C52 23.4(12) . . . . ?
N3 C27 C26 C25 18.4(13) . . . . ?
N3 C24 C25 C26 -28.1(12) . . . . ?
C38 C39 C40 C41 2.6(18) . . . . ?
C38 C37 C42 C46 -177.2(9) . . . . ?
C38 C37 C42 C41 -1.2(16) . . . . ?
C4 C5 C6 C7 -0.3(17) . . . . ?
C17 C16 C11 C12 74.1(13) . . . . ?
C17 C16 C11 C10 -105.5(12) . . . . ?
C22 N1 C8 C7 -11.5(16) . . . . ?
C22 N1 C8 C3 166.1(8) . . . . ?
C22 N1 C1 Cu1 50.2(10) . . . . ?
C22 N1 C1 Cu4 -31.7(10) . . . . ?
C22 N1 C1 C2 -166.3(8) . . . . ?
C5 C4 C3 C2 -179.9(11) . . . . ?
C5 C4 C3 C8 1.9(15) . . . . ?
C7 C8 C3 C4 -3.4(15) . . . . ?
C7 C8 C3 C2 177.9(9) . . . . ?
C39 C38 C43 C44 67.3(13) . . . . ?
C39 C38 C43 C45 -57.1(14) . . . . ?
C39 C38 C37 N5 179.7(9) . . . . ?
C39 C38 C37 C42 0.9(16) . . . . ?
C39 C40 C41 C42 -2.9(18) . . . . ?
C43 C38 C39 C40 175.5(10) . . . . ?
C43 C38 C37 N5 2.6(14) . . . . ?
C43 C38 C37 C42 -176.2(9) . . . . ?
C50 N6 C51 C52 158.9(8) . . . . ?
C50 N6 C54 C53 -160.0(9) . . . . ?
C33 C34 C35 N4 -178.8(10) . . . . ?
C33 C34 C35 C30 3.9(15) . . . . ?
C33 C32 C31 C30 1.6(15) . . . . ?
C40 C41 C42 C46 178.2(10) . . . . ?
C40 C41 C42 C37 2.2(16) . . . . ?
C14 C15 C19 C20 -57.7(14) . . . . ?
C14 C15 C19 C21 64.4(13) . . . . ?
C6 C7 C8 N1 -179.8(10) . . . . ?
C6 C7 C8 C3 3.0(15) . . . . ?
C51 N6 C50 C49 103.8(10) . . . . ?
C51 N6 C54 C53 -40.9(11) . . . . ?
C54 N6 C50 C49 -140.7(10) . . . . ?
C54 N6 C51 C52 39.1(10) . . . . ?
C54 C53 C52 C51 1.7(12) . . . . ?
C23 N3 C27 C26 -156.2(10) . . . . ?
C23 N3 C24 C25 160.6(8) . . . . ?
C13 C14 C15 C10 0.1(18) . . . . ?
C13 C14 C15 C19 177.9(10) . . . . ?
C13 C12 C11 C16 178.7(11) . . . . ?
C13 C12 C11 C10 -1.7(17) . . . . ?
C27 N3 C23 C22 -147.0(10) . . . . ?
C27 N3 C24 C25 40.4(11) . . . . ?
C47 C46 C42 C41 -67.2(13) . . . . ?
C47 C46 C42 C37 108.7(12) . . . . ?
C48 C46 C42 C41 56.8(14) . . . . ?
C48 C46 C42 C37 -127.3(11) . . . . ?
C24 N3 C23 C22 97.2(11) . . . . ?
C24 N3 C27 C26 -36.5(11) . . . . ?
C24 C25 C26 C27 5.9(13) . . . . ?
C18 C16 C11 C12 -50.3(14) . . . . ?
C18 C16 C11 C10 130.1(11) . . . . ?
C9 N2 C10 C15 -93.4(11) . . . . ?
C9 N2 C10 C11 89.1(11) . . . . ?
C9 C2 C3 C4 6.7(18) . . . . ?
C9 C2 C3 C8 -175.0(9) . . . . ?
C9 C2 C1 Cu1 -44.4(13) . . . . ?
C9 C2 C1 Cu4 47.3(13) . . . . ?
C9 C2 C1 N1 174.7(9) . . . . ?
C30 C29 C28 Cu2 138.3(7) . . . . ?
C30 C29 C28 Cu3 -128.0(7) . . . . ?
C30 C29 C28 N4 -0.2(10) . . . . ?
C36 N5 C37 C38 85.8(11) . . . . ?
C36 N5 C37 C42 -95.4(11) . . . . ?
C36 C29 C28 Cu2 -44.2(13) . . . . ?
C36 C29 C28 Cu3 49.5(13) . . . . ?
C36 C29 C28 N4 177.3(9) . . . . ?
C35 N4 C28 Cu2 -142.9(7) . . . . ?
C35 N4 C28 Cu3 135.5(7) . . . . ?
C35 N4 C28 C29 -0.6(10) . . . . ?
C35 N4 C49 C50 -80.7(11) . . . . ?
C35 C34 C33 C32 1.0(16) . . . . ?
C35 C30 C29 C36 -176.7(9) . . . . ?
C35 C30 C29 C28 0.9(11) . . . . ?
C35 C30 C31 C32 2.9(14) . . . . ?
C8 N1 C22 C23 -83.7(11) . . . . ?
C8 N1 C1 Cu1 -143.9(7) . . . . ?
C8 N1 C1 Cu4 134.2(7) . . . . ?
C8 N1 C1 C2 -0.4(10) . . . . ?
C8 C7 C6 C5 -1.1(16) . . . . ?
C29 C30 C35 N4 -1.3(11) . . . . ?
C29 C30 C35 C34 176.6(9) . . . . ?
C29 C30 C31 C32 179.6(11) . . . . ?
C37 N5 C36 C29 -173.0(9) . . . . ?
C37 C38 C39 C40 -1.6(16) . . . . ?
C37 C38 C43 C44 -115.6(12) . . . . ?
C37 C38 C43 C45 119.9(11) . . . . ?
C28 N4 C35 C34 -176.5(10) . . . . ?
C28 N4 C35 C30 1.2(11) . . . . ?
C28 N4 C49 C50 83.2(11) . . . . ?
C3 C4 C5 C6 -0.2(16) . . . . ?
C3 C2 C1 Cu1 141.4(7) . . . . ?
C3 C2 C1 Cu4 -127.0(7) . . . . ?
C3 C2 C1 N1 0.5(10) . . . . ?
C1 N1 C22 C23 80.6(11) . . . . ?
C1 N1 C8 C7 -177.3(11) . . . . ?
C1 N1 C8 C3 0.2(11) . . . . ?
C1 C2 C3 C4 -178.7(12) . . . . ?
C1 C2 C3 C8 -0.3(11) . . . . ?
C10 N2 C9 C2 -177.4(9) . . . . ?
C10 C15 C19 C20 120.0(11) . . . . ?
C10 C15 C19 C21 -117.9(11) . . . . ?
C49 N4 C35 C34 -11.0(16) . . . . ?
C49 N4 C35 C30 166.7(8) . . . . ?
C49 N4 C28 Cu2 51.3(11) . . . . ?
C49 N4 C28 Cu3 -30.3(10) . . . . ?
C49 N4 C28 C29 -166.3(8) . . . . ?
C15 C14 C13 C12 2.3(19) . . . . ?
C15 C10 C11 C16 -176.3(9) . . . . ?
C15 C10 C11 C12 4.0(16) . . . . ?
C11 C12 C13 C14 -1.5(19) . . . . ?
C11 C10 C15 C14 -3.3(16) . . . . ?
C11 C10 C15 C19 179.0(9) . . . . ?
C31 C32 C33 C34 -3.7(17) . . . . ?
C31 C30 C35 N4 176.3(8) . . . . ?
C31 C30 C35 C34 -5.9(15) . . . . ?
C31 C30 C29 C36 6.4(18) . . . . ?
C31 C30 C29 C28 -176.0(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 567.7 98.2 ?
2 0.000 0.500 0.500 567.7 98.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2142866'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-01-18 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;
_audit_creation_date             2019-11-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H72 Br2 Cu4 N6'
_chemical_formula_sum            'C56 H72 Br2 Cu4 N6'
_chemical_formula_weight         1243.17
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   21.510(3)
_cell_length_b                   11.7559(14)
_cell_length_c                   12.4242(14)
_cell_angle_alpha                90
_cell_angle_beta                 100.044(2)
_cell_angle_gamma                90
_cell_volume                     3093.6(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7392
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.616
_shelx_estimated_absorpt_T_min   0.590
_exptl_absorpt_coefficient_mu    2.685
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3265
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17740
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         1.665
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                5558
_reflns_number_total             7002
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.244(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         7002
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1061
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.756(15)
 0.244(15)
2. 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
3. Rigid bond restraints
 C16, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
5.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19)
5.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C24(H24A,H24B), C22(H22A,H22B), C23(H23A,H23B), C28(H28A,
 H28B), C25(H25A,H25B), C26(H26A,H26B)
5.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C4(H4), C7(H7), C14(H14), C6(H6), C5(H5), C12(H12), C13(H13)
5.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C20(H20A,H20B,
 H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Br1 Br 0.55366(3) 0.38871(6) 0.14501(6) 0.04935(19) Uani 1 1 d . . . . .
Cu2 Cu 0.55273(3) 0.61589(7) 0.06487(6) 0.0426(2) Uani 1 1 d . . . . .
Cu1 Cu 0.45175(3) 0.46513(6) 0.06743(7) 0.0427(2) Uani 1 1 d . . . . .
N1 N 0.3459(2) 0.6092(4) 0.0600(4) 0.0333(10) Uani 1 1 d . . . . .
N3 N 0.3774(2) 0.3715(4) 0.1234(4) 0.0380(11) Uani 1 1 d . . . . .
N2 N 0.5421(2) 0.7129(4) 0.1861(4) 0.0334(10) Uani 1 1 d . . . . .
C2 C 0.4271(3) 0.7009(5) 0.1579(5) 0.0342(12) Uani 1 1 d . . . . .
C1 C 0.4109(2) 0.6201(5) 0.0728(5) 0.0334(12) Uani 1 1 d . . . . .
C8 C 0.3201(3) 0.6774(5) 0.1313(5) 0.0346(12) Uani 1 1 d . . . . .
C3 C 0.3693(3) 0.7371(5) 0.1942(5) 0.0393(14) Uani 1 1 d . . . . .
C9 C 0.4875(3) 0.7408(5) 0.2088(5) 0.0365(13) Uani 1 1 d . . . . .
H9 H 0.487921 0.793077 0.265097 0.044 Uiso 1 1 calc R . . . .
C10 C 0.5964(3) 0.7686(6) 0.2505(5) 0.0395(14) Uani 1 1 d . . . . .
C27 C 0.3443(4) 0.1724(7) 0.1598(7) 0.064(2) Uani 1 1 d . . . . .
H27A H 0.352419 0.093360 0.144766 0.076 Uiso 1 1 calc R . . . .
H27B H 0.300160 0.188172 0.132076 0.076 Uiso 1 1 calc R . . . .
C24 C 0.3889(3) 0.3917(7) 0.2426(5) 0.0527(16) Uani 1 1 d . . . . .
H24A H 0.380245 0.471067 0.255510 0.063 Uiso 1 1 calc R . . . .
H24B H 0.433256 0.378368 0.270687 0.063 Uiso 1 1 calc R . . . .
C22 C 0.3128(3) 0.5141(6) -0.0004(6) 0.0439(15) Uani 1 1 d . . . . .
H22A H 0.333044 0.495769 -0.062161 0.053 Uiso 1 1 calc R . . . .
H22B H 0.269589 0.536288 -0.028594 0.053 Uiso 1 1 calc R . . . .
C11 C 0.6284(3) 0.7148(7) 0.3427(5) 0.0509(17) Uani 1 1 d . . . . .
C15 C 0.6146(3) 0.8754(7) 0.2190(5) 0.0518(17) Uani 1 1 d . . . . .
C23 C 0.3128(3) 0.4101(6) 0.0712(6) 0.0510(17) Uani 1 1 d . . . . .
H23A H 0.288512 0.426711 0.128121 0.061 Uiso 1 1 calc R . . . .
H23B H 0.291853 0.348424 0.027300 0.061 Uiso 1 1 calc R . . . .
C4 C 0.3558(3) 0.8179(7) 0.2707(6) 0.0538(18) Uani 1 1 d . . . . .
H4 H 0.387794 0.860407 0.312300 0.065 Uiso 1 1 calc R . . . .
C28 C 0.3853(3) 0.2482(5) 0.1032(6) 0.0460(15) Uani 1 1 d . . . . .
H28A H 0.429151 0.227820 0.127804 0.055 Uiso 1 1 calc R . . . .
H28B H 0.375429 0.234298 0.025174 0.055 Uiso 1 1 calc R . . . .
C7 C 0.2577(3) 0.6907(6) 0.1456(6) 0.0494(17) Uani 1 1 d . . . . .
H7 H 0.225392 0.648386 0.104656 0.059 Uiso 1 1 calc R . . . .
C14 C 0.6649(4) 0.9297(8) 0.2828(7) 0.068(2) Uani 1 1 d . U . . .
H14 H 0.677240 1.001318 0.262782 0.081 Uiso 1 1 calc R . . . .
C25 C 0.3499(5) 0.3186(9) 0.3067(8) 0.080(3) Uani 1 1 d . . . . .
H25A H 0.305670 0.338951 0.287111 0.095 Uiso 1 1 calc R . . . .
H25B H 0.363036 0.332229 0.384312 0.095 Uiso 1 1 calc R . . . .
C16 C 0.6126(4) 0.5977(7) 0.3777(7) 0.073(2) Uani 1 1 d . U . . .
H16 H 0.579284 0.568216 0.320636 0.088 Uiso 1 1 calc R . . . .
C6 C 0.2452(3) 0.7676(7) 0.2213(7) 0.059(2) Uani 1 1 d . . . . .
H6 H 0.204007 0.777278 0.232844 0.071 Uiso 1 1 calc R . . . .
C5 C 0.2937(4) 0.8318(8) 0.2816(7) 0.065(2) Uani 1 1 d . . . . .
H5 H 0.283699 0.885602 0.330736 0.078 Uiso 1 1 calc R . . . .
C19 C 0.5807(4) 0.9333(7) 0.1159(6) 0.064(2) Uani 1 1 d . . . . .
H19 H 0.543189 0.888001 0.087445 0.077 Uiso 1 1 calc R . . . .
C26 C 0.3584(5) 0.1933(8) 0.2821(7) 0.078(3) Uani 1 1 d . . . . .
H26A H 0.401391 0.170385 0.310863 0.094 Uiso 1 1 calc R . . . .
H26B H 0.330195 0.147884 0.317593 0.094 Uiso 1 1 calc R . . . .
C21 C 0.6212(5) 0.9359(9) 0.0310(8) 0.090(3) Uani 1 1 d . U . . .
H21A H 0.658924 0.978386 0.057439 0.135 Uiso 1 1 calc GR . . . .
H21B H 0.598742 0.971388 -0.033884 0.135 Uiso 1 1 calc GR . . . .
H21C H 0.632329 0.859584 0.014349 0.135 Uiso 1 1 calc GR . . . .
C12 C 0.6807(4) 0.7756(8) 0.4049(7) 0.070(2) Uani 1 1 d . U . . .
H12 H 0.703771 0.741951 0.467041 0.084 Uiso 1 1 calc R . . . .
C13 C 0.6968(4) 0.8782(9) 0.3758(7) 0.076(2) Uani 1 1 d . U . . .
H13 H 0.730094 0.916153 0.418732 0.091 Uiso 1 1 calc R . . . .
C18 C 0.6650(6) 0.5168(12) 0.3877(11) 0.116(4) Uani 1 1 d . U . . .
H18A H 0.677390 0.506923 0.317642 0.174 Uiso 1 1 calc GR . . . .
H18B H 0.651947 0.445009 0.412953 0.174 Uiso 1 1 calc GR . . . .
H18C H 0.700147 0.545489 0.438900 0.174 Uiso 1 1 calc GR . . . .
C17 C 0.5845(7) 0.6053(15) 0.4825(12) 0.140(5) Uani 1 1 d . U . . .
H17A H 0.616978 0.625709 0.542598 0.210 Uiso 1 1 calc GR . . . .
H17B H 0.566876 0.533030 0.496887 0.210 Uiso 1 1 calc GR . . . .
H17C H 0.551903 0.662125 0.473694 0.210 Uiso 1 1 calc GR . . . .
C20 C 0.5587(6) 1.0525(13) 0.1377(11) 0.125(5) Uani 1 1 d . U . . .
H20A H 0.526671 1.048320 0.182560 0.187 Uiso 1 1 calc GR . . . .
H20B H 0.541752 1.088676 0.069632 0.187 Uiso 1 1 calc GR . . . .
H20C H 0.593807 1.095993 0.174781 0.187 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Br1 Cu2 2.8491(11) . ?
Br1 Cu1 2.4093(10) . ?
Br1 Cu1 2.7714(11) 2_655 ?
Cu2 Cu2 2.5432(14) 2_655 ?
Cu2 Cu1 2.4076(10) 2_655 ?
Cu2 Cu1 2.8078(11) . ?
Cu2 N2 1.935(5) . ?
Cu2 C1 2.001(6) 2_655 ?
Cu1 Cu1 2.8861(15) 2_655 ?
Cu1 N3 2.155(5) . ?
Cu1 C1 2.028(6) . ?
N1 C1 1.386(7) . ?
N1 C8 1.381(8) . ?
N1 C22 1.460(8) . ?
N3 C24 1.477(8) . ?
N3 C23 1.497(8) . ?
N3 C28 1.485(8) . ?
N2 C9 1.297(7) . ?
N2 C10 1.450(7) . ?
C2 C1 1.420(9) . ?
C2 C3 1.458(8) . ?
C2 C9 1.422(8) . ?
C8 C3 1.390(9) . ?
C8 C7 1.395(8) . ?
C3 C4 1.410(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(9) . ?
C10 C15 1.392(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.510(10) . ?
C27 C26 1.516(12) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.520(11) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.512(10) . ?
C11 C16 1.500(12) . ?
C11 C12 1.440(11) . ?
C15 C14 1.380(10) . ?
C15 C19 1.520(11) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C4 H4 0.9300 . ?
C4 C5 1.377(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C6 1.364(11) . ?
C14 H14 0.9300 . ?
C14 C13 1.377(12) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.521(13) . ?
C16 H16 0.9800 . ?
C16 C18 1.463(14) . ?
C16 C17 1.531(16) . ?
C6 H6 0.9300 . ?
C6 C5 1.394(12) . ?
C5 H5 0.9300 . ?
C19 H19 0.9800 . ?
C19 C21 1.482(12) . ?
C19 C20 1.518(17) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C13 1.322(13) . ?
C13 H13 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
Cu1 Br1 Cu2 63.91(3) . . ?
Cu1 Br1 Cu2 50.70(2) 2_655 . ?
Cu1 Br1 Cu1 67.29(3) . 2_655 ?
Cu2 Cu2 Br1 99.94(2) 2_655 . ?
Cu2 Cu2 Cu1 53.20(3) 2_655 . ?
Cu1 Cu2 Br1 62.98(3) 2_655 . ?
Cu1 Cu2 Br1 50.41(2) . . ?
Cu1 Cu2 Cu2 69.04(3) 2_655 2_655 ?
Cu1 Cu2 Cu1 66.69(4) 2_655 . ?
N2 Cu2 Br1 105.97(15) . . ?
N2 Cu2 Cu2 106.29(13) . 2_655 ?
N2 Cu2 Cu1 165.83(14) . 2_655 ?
N2 Cu2 Cu1 99.61(14) . . ?
N2 Cu2 C1 140.1(2) . 2_655 ?
C1 Cu2 Br1 109.99(18) 2_655 . ?
C1 Cu2 Cu2 84.06(16) 2_655 2_655 ?
C1 Cu2 Cu1 116.33(17) 2_655 . ?
C1 Cu2 Cu1 53.83(17) 2_655 2_655 ?
Br1 Cu1 Br1 98.29(4) . 2_655 ?
Br1 Cu1 Cu2 65.68(3) . . ?
Br1 Cu1 Cu2 95.61(3) 2_655 . ?
Br1 Cu1 Cu1 50.36(3) 2_655 2_655 ?
Br1 Cu1 Cu1 62.35(3) . 2_655 ?
Cu2 Cu1 Br1 66.32(3) 2_655 2_655 ?
Cu2 Cu1 Br1 118.22(4) 2_655 . ?
Cu2 Cu1 Cu2 57.76(3) 2_655 . ?
Cu2 Cu1 Cu1 50.00(2) . 2_655 ?
Cu2 Cu1 Cu1 63.31(3) 2_655 2_655 ?
N3 Cu1 Br1 103.39(14) . 2_655 ?
N3 Cu1 Br1 110.81(14) . . ?
N3 Cu1 Cu2 130.76(14) . 2_655 ?
N3 Cu1 Cu2 160.99(14) . . ?
N3 Cu1 Cu1 146.83(14) . 2_655 ?
C1 Cu1 Br1 112.07(16) . 2_655 ?
C1 Cu1 Br1 133.68(16) . . ?
C1 Cu1 Cu2 76.91(15) . . ?
C1 Cu1 Cu2 52.78(16) . 2_655 ?
C1 Cu1 Cu1 112.22(15) . 2_655 ?
C1 Cu1 N3 95.6(2) . . ?
C1 N1 C22 121.5(5) . . ?
C8 N1 C1 112.5(5) . . ?
C8 N1 C22 124.0(5) . . ?
C24 N3 Cu1 103.7(4) . . ?
C24 N3 C23 111.5(5) . . ?
C24 N3 C28 108.8(5) . . ?
C23 N3 Cu1 112.9(4) . . ?
C28 N3 Cu1 109.3(4) . . ?
C28 N3 C23 110.4(5) . . ?
C9 N2 Cu2 123.5(4) . . ?
C9 N2 C10 116.0(5) . . ?
C10 N2 Cu2 120.2(4) . . ?
C1 C2 C3 108.3(5) . . ?
C1 C2 C9 129.6(5) . . ?
C9 C2 C3 122.0(5) . . ?
Cu2 C1 Cu1 73.4(2) 2_655 . ?
N1 C1 Cu2 115.9(4) . 2_655 ?
N1 C1 Cu1 110.3(4) . . ?
N1 C1 C2 105.0(5) . . ?
C2 C1 Cu2 124.9(4) . 2_655 ?
C2 C1 Cu1 125.1(4) . . ?
N1 C8 C3 107.6(5) . . ?
N1 C8 C7 130.6(6) . . ?
C3 C8 C7 121.8(6) . . ?
C8 C3 C2 106.6(5) . . ?
C8 C3 C4 119.6(5) . . ?
C4 C3 C2 133.7(6) . . ?
N2 C9 C2 127.8(6) . . ?
N2 C9 H9 116.1 . . ?
C2 C9 H9 116.1 . . ?
C11 C10 N2 119.2(6) . . ?
C11 C10 C15 121.5(6) . . ?
C15 C10 N2 119.4(6) . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
C28 C27 C26 109.9(7) . . ?
C26 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
N3 C24 H24A 108.5 . . ?
N3 C24 H24B 108.5 . . ?
N3 C24 C25 115.0(6) . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
N1 C22 H22A 109.3 . . ?
N1 C22 H22B 109.3 . . ?
N1 C22 C23 111.5(5) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C10 C11 C16 123.7(6) . . ?
C10 C11 C12 116.6(7) . . ?
C12 C11 C16 119.7(7) . . ?
C10 C15 C19 121.6(6) . . ?
C14 C15 C10 119.1(7) . . ?
C14 C15 C19 119.3(7) . . ?
N3 C23 C22 113.9(5) . . ?
N3 C23 H23A 108.8 . . ?
N3 C23 H23B 108.8 . . ?
C22 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C3 C4 H4 121.2 . . ?
C5 C4 C3 117.6(7) . . ?
C5 C4 H4 121.2 . . ?
N3 C28 C27 113.8(6) . . ?
N3 C28 H28A 108.8 . . ?
N3 C28 H28B 108.8 . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C8 C7 H7 120.9 . . ?
C6 C7 C8 118.1(7) . . ?
C6 C7 H7 120.9 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.3(9) . . ?
C13 C14 H14 119.9 . . ?
C24 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C24 C25 C26 110.2(8) . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C11 C16 H16 106.7 . . ?
C11 C16 C17 109.6(9) . . ?
C18 C16 C11 114.3(9) . . ?
C18 C16 H16 106.7 . . ?
C18 C16 C17 112.3(9) . . ?
C17 C16 H16 106.7 . . ?
C7 C6 H6 119.6 . . ?
C7 C6 C5 120.7(7) . . ?
C5 C6 H6 119.6 . . ?
C4 C5 C6 122.1(7) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C15 C19 H19 107.7 . . ?
C21 C19 C15 110.7(8) . . ?
C21 C19 H19 107.7 . . ?
C21 C19 C20 110.4(8) . . ?
C20 C19 C15 112.4(8) . . ?
C20 C19 H19 107.7 . . ?
C27 C26 C25 110.4(7) . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.5(9) . . ?
C13 C12 H12 119.2 . . ?
C14 C13 H13 119.5 . . ?
C12 C13 C14 121.0(9) . . ?
C12 C13 H13 119.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.382 0.500 353.2 37.6 ?
2 0.500 0.118 0.500 353.2 37.6 ?
3 0.208 0.234 0.132 10.5 0.0 ?
4 0.292 0.734 0.868 10.5 0.0 ?
5 0.708 0.734 0.132 10.5 0.0 ?
6 0.792 0.234 0.868 10.5 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.756(15)
2 0.244(15)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20210428b_sq
_database_code_depnum_ccdc_archive 'CCDC 2142867'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-01-18 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;
_audit_creation_date             2021-04-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H72 Cu4 I2 N6, 1.02[C7H8]'
_chemical_formula_sum            'C56 H72 Cu4 I2 N6'
_chemical_formula_weight         1337.15
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   21.7379(12)
_cell_length_b                   11.7973(6)
_cell_length_c                   12.4396(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.382(2)
_cell_angle_gamma                90
_cell_volume                     3137.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      30.113
_cell_measurement_theta_min      2.747
_shelx_estimated_absorpt_T_max   0.798
_shelx_estimated_absorpt_T_min   0.719
_exptl_absorpt_coefficient_mu    2.357
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.2899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1246 before and 0.0715 after correction.
The Ratio of minimum to maximum transmission is 0.3884.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            61272
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.353
_diffrn_reflns_theta_min         2.747
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.962
_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_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_full    0.941
_reflns_Friedel_fraction_max     0.781
_reflns_number_gt                7638
_reflns_number_total             9825
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Flack x determined using 2875 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         9825
_refine_ls_number_restraints     559
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²+2.3064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0797
_refine_special_details          ?
_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. Shared sites
{C16, C16A}
3. Restrained distances
 C27A-C25A = C25A-C26A
 1.54 with sigma of 0.02
 C24A-C22A = C22A-C23A
 1.54 with sigma of 0.02
 C27A-C26A
 2.515 with sigma of 0.04
 C24A-C23A
 2.515 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim
C24 \\sim C25 \\sim C26 \\sim C27 \\sim C16A \\sim C17A \\sim C18A \\sim C19A
\\sim C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A
\\sim C27A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 2A
Uanis(C16) = Uanis(C16A)
5. Rigid body (RIGU) restrains
 C16, C24, C22, C17, C26, C18, C23, C19, C25, C20, C27, C21, N3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C16A, C24A, C22A, C17A, C26A, C18A, C23A, C19A, C25A, C20A, C27A, C21A, N3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C16A)=Sof(C17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=
 Sof(H20A)=Sof(C21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25A)=
 Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=
 Sof(H27F)=1-FVAR(1)
 Sof(C16)=Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=
 Sof(C21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=
 Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C22(H22), C25(H25), C22A(H22A), C25A(H25A)
7.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C007(H007), C7(H7), C18(H18), C19(H19), C20(H20),
 C18A(H18A), C19A(H19A), C20A(H20A)
7.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F), C26A(H26D,H26E,H26F),
 C27A(H27D,H27E,H27F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
I1 I 0.44261(2) 0.78128(3) 0.34576(2) 0.03956(8) Uani 1 1 d . . . . .
Cu1 Cu 0.54989(3) 0.69984(5) 0.43522(5) 0.03435(13) Uani 1 1 d . . . . .
Cu2 Cu 0.44719(3) 0.54908(5) 0.43430(4) 0.03508(13) Uani 1 1 d . . . . .
N1 N 0.65184(16) 0.5496(3) 0.4377(3) 0.0293(7) Uani 1 1 d . . . . .
N2 N 0.62431(16) 0.7884(4) 0.3778(3) 0.0326(7) Uani 1 1 d . . . . .
N3 N 0.45612(16) 0.4493(3) 0.3143(3) 0.0283(7) Uani 1 1 d . . . . .
C1 C 0.58713(18) 0.5402(4) 0.4258(3) 0.0273(8) Uani 1 1 d . . . . .
C2 C 0.5698(2) 0.4601(4) 0.3410(3) 0.0299(8) Uani 1 1 d . . . . .
C3 C 0.6260(2) 0.4216(4) 0.3046(4) 0.0350(9) Uani 1 1 d . . . . .
C4 C 0.6383(3) 0.3401(5) 0.2279(5) 0.0470(12) Uani 1 1 d . . . . .
H4 H 0.606070 0.298156 0.187303 0.056 Uiso 1 1 calc R U . . .
C5 C 0.6998(3) 0.3243(6) 0.2146(5) 0.0606(16) Uani 1 1 d . . . . .
H5 H 0.708670 0.271176 0.164248 0.073 Uiso 1 1 calc R U . . .
C6 C 0.7485(3) 0.3865(6) 0.2751(5) 0.0573(15) Uani 1 1 d . . . . .
H6 H 0.789162 0.374031 0.264382 0.069 Uiso 1 1 calc R U . . .
C007 C 0.50960(19) 0.4209(4) 0.2912(3) 0.0303(8) Uani 1 1 d . . . . .
H007 H 0.508584 0.368334 0.235133 0.036 Uiso 1 1 calc R U . . .
C7 C 0.7377(2) 0.4662(5) 0.3505(4) 0.0463(12) Uani 1 1 d . . . . .
H7 H 0.770267 0.508562 0.389754 0.056 Uiso 1 1 calc R U . . .
C8 C 0.6760(2) 0.4810(4) 0.3661(4) 0.0335(9) Uani 1 1 d . . . . .
C9 C 0.6866(2) 0.6418(4) 0.4997(4) 0.0388(10) Uani 1 1 d . . . . .
H9A H 0.729171 0.617285 0.526678 0.047 Uiso 1 1 calc R U . . .
H9B H 0.667449 0.659843 0.562250 0.047 Uiso 1 1 calc R U . . .
C10 C 0.6876(2) 0.7484(4) 0.4293(5) 0.0468(12) Uani 1 1 d . . . . .
H10A H 0.708825 0.808635 0.474604 0.056 Uiso 1 1 calc R U . . .
H10B H 0.711596 0.732518 0.372385 0.056 Uiso 1 1 calc R U . . .
C11 C 0.6119(2) 0.7658(5) 0.2578(4) 0.0456(12) Uani 1 1 d . . . . .
H11A H 0.568168 0.780851 0.229169 0.055 Uiso 1 1 calc R U . . .
H11B H 0.619538 0.686196 0.245703 0.055 Uiso 1 1 calc R U . . .
C12 C 0.6518(4) 0.8365(7) 0.1947(5) 0.0678(19) Uani 1 1 d . . . . .
H12A H 0.695169 0.813877 0.215513 0.081 Uiso 1 1 calc R U . . .
H12B H 0.638974 0.821894 0.117131 0.081 Uiso 1 1 calc R U . . .
C13 C 0.6461(4) 0.9617(7) 0.2158(6) 0.072(2) Uani 1 1 d . . . . .
H13A H 0.604091 0.987249 0.185700 0.087 Uiso 1 1 calc R U . . .
H13B H 0.675222 1.003494 0.180220 0.087 Uiso 1 1 calc R U . . .
C14 C 0.6602(3) 0.9840(5) 0.3385(5) 0.0570(15) Uani 1 1 d . . . . .
H14A H 0.703725 0.966568 0.366811 0.068 Uiso 1 1 calc R U . . .
H14B H 0.653438 1.063578 0.352252 0.068 Uiso 1 1 calc R U . . .
C15 C 0.6188(3) 0.9124(4) 0.3964(4) 0.0412(11) Uani 1 1 d . . . . .
H15A H 0.629258 0.927340 0.474253 0.049 Uiso 1 1 calc R U . . .
H15B H 0.575638 0.935078 0.371904 0.049 Uiso 1 1 calc R U . . .
C16 C 0.4022(2) 0.3930(4) 0.2512(4) 0.0358(8) Uani 0.493(15) 1 d . U P A 1
C17 C 0.3663(12) 0.438(2) 0.160(2) 0.044(2) Uani 0.493(15) 1 d . U P A 1
C18 C 0.3165(8) 0.3693(16) 0.1032(15) 0.050(3) Uani 0.493(15) 1 d . U P A 1
H18 H 0.292025 0.397454 0.039823 0.060 Uiso 0.493(15) 1 calc R U P A 1
C19 C 0.3036(8) 0.2637(15) 0.1387(14) 0.052(3) Uani 0.493(15) 1 d . U P A 1
H19 H 0.270952 0.221400 0.099462 0.062 Uiso 0.493(15) 1 calc R U P A 1
C20 C 0.3397(8) 0.2193(16) 0.2346(14) 0.052(3) Uani 0.493(15) 1 d . U P A 1
H20 H 0.330856 0.148006 0.259857 0.062 Uiso 0.493(15) 1 calc R U P A 1
C21 C 0.3886(12) 0.283(3) 0.291(2) 0.045(2) Uani 0.493(15) 1 d . U P A 1
C22 C 0.3795(8) 0.5546(18) 0.1221(17) 0.054(2) Uani 0.493(15) 1 d . U P A 1
H22 H 0.413596 0.586995 0.175702 0.064 Uiso 0.493(15) 1 calc R U P A 1
C23 C 0.3220(8) 0.6306(16) 0.1173(17) 0.066(3) Uani 0.493(15) 1 d . U P A 1
H23A H 0.290653 0.608846 0.056246 0.099 Uiso 0.493(15) 1 calc R U P A 1
H23B H 0.333655 0.708154 0.109138 0.099 Uiso 0.493(15) 1 calc R U P A 1
H23C H 0.305698 0.622303 0.183663 0.099 Uiso 0.493(15) 1 calc R U P A 1
C24 C 0.4010(9) 0.5546(16) 0.0050(12) 0.067(3) Uani 0.493(15) 1 d . U P A 1
H24A H 0.431612 0.496268 0.003532 0.100 Uiso 0.493(15) 1 calc R U P A 1
H24B H 0.418738 0.626900 -0.007164 0.100 Uiso 0.493(15) 1 calc R U P A 1
H24C H 0.365344 0.540487 -0.051232 0.100 Uiso 0.493(15) 1 calc R U P A 1
C25 C 0.4270(9) 0.2272(19) 0.3908(18) 0.057(2) Uani 0.493(15) 1 d . U P A 1
H25 H 0.458901 0.282419 0.422449 0.068 Uiso 0.493(15) 1 calc R U P A 1
C26 C 0.3873(9) 0.2025(17) 0.4795(14) 0.068(3) Uani 0.493(15) 1 d . U P A 1
H26A H 0.371052 0.272308 0.502504 0.102 Uiso 0.493(15) 1 calc R U P A 1
H26B H 0.412964 0.166599 0.541036 0.102 Uiso 0.493(15) 1 calc R U P A 1
H26C H 0.353291 0.153189 0.450137 0.102 Uiso 0.493(15) 1 calc R U P A 1
C27 C 0.4611(10) 0.1265(16) 0.3612(16) 0.079(3) Uani 0.493(15) 1 d . U P A 1
H27A H 0.432630 0.077791 0.314535 0.118 Uiso 0.493(15) 1 calc R U P A 1
H27B H 0.479091 0.086186 0.426329 0.118 Uiso 0.493(15) 1 calc R U P A 1
H27C H 0.493761 0.150351 0.323510 0.118 Uiso 0.493(15) 1 calc R U P A 1
C16A C 0.4022(2) 0.3930(4) 0.2512(4) 0.0358(8) Uani 0.507(15) 1 d . U P A 2
C17A C 0.3725(11) 0.454(2) 0.1519(19) 0.044(2) Uani 0.507(15) 1 d . U P A 2
C18A C 0.3231(8) 0.4004(15) 0.0856(14) 0.049(3) Uani 0.507(15) 1 d . U P A 2
H18A H 0.303810 0.435251 0.021243 0.059 Uiso 0.507(15) 1 calc R U P A 2
C19A C 0.3022(8) 0.2979(17) 0.1128(13) 0.053(3) Uani 0.507(15) 1 d . U P A 2
H19A H 0.269853 0.262595 0.065399 0.064 Uiso 0.507(15) 1 calc R U P A 2
C20A C 0.3282(8) 0.2445(14) 0.2102(14) 0.051(3) Uani 0.507(15) 1 d . U P A 2
H20A H 0.310808 0.177397 0.230200 0.061 Uiso 0.507(15) 1 calc R U P A 2
C21A C 0.3811(11) 0.292(2) 0.279(2) 0.044(2) Uani 0.507(15) 1 d . U P A 2
C22A C 0.3939(8) 0.5666(17) 0.1154(17) 0.057(2) Uani 0.507(15) 1 d D U P A 2
H22A H 0.423462 0.595542 0.178366 0.068 Uiso 0.507(15) 1 calc R U P A 2
C23A C 0.3418(8) 0.6533(15) 0.0951(16) 0.068(3) Uani 0.507(15) 1 d D U P A 2
H23D H 0.313192 0.634136 0.029456 0.103 Uiso 0.507(15) 1 calc R U P A 2
H23E H 0.359127 0.727060 0.087298 0.103 Uiso 0.507(15) 1 calc R U P A 2
H23F H 0.319980 0.653720 0.155693 0.103 Uiso 0.507(15) 1 calc R U P A 2
C24A C 0.4322(9) 0.5496(17) 0.0273(13) 0.074(3) Uani 0.507(15) 1 d D U P A 2
H24D H 0.456731 0.481811 0.041973 0.110 Uiso 0.507(15) 1 calc R U P A 2
H24E H 0.459454 0.613382 0.025792 0.110 Uiso 0.507(15) 1 calc R U P A 2
H24F H 0.404861 0.542675 -0.042192 0.110 Uiso 0.507(15) 1 calc R U P A 2
C25A C 0.4107(8) 0.2340(17) 0.3845(17) 0.055(2) Uani 0.507(15) 1 d D U P A 2
H25A H 0.449479 0.273555 0.415465 0.066 Uiso 0.507(15) 1 calc R U P A 2
C26A C 0.3650(8) 0.2402(15) 0.4668(12) 0.063(3) Uani 0.507(15) 1 d D U P A 2
H26D H 0.346640 0.314406 0.464306 0.095 Uiso 0.507(15) 1 calc R U P A 2
H26E H 0.387414 0.225480 0.539255 0.095 Uiso 0.507(15) 1 calc R U P A 2
H26F H 0.332601 0.184604 0.447816 0.095 Uiso 0.507(15) 1 calc R U P A 2
C27A C 0.4262(9) 0.1073(13) 0.3623(14) 0.070(3) Uani 0.507(15) 1 d D U P A 2
H27D H 0.388095 0.066538 0.337471 0.106 Uiso 0.507(15) 1 calc R U P A 2
H27E H 0.448121 0.073558 0.428429 0.106 Uiso 0.507(15) 1 calc R U P A 2
H27F H 0.451991 0.104303 0.307225 0.106 Uiso 0.507(15) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
I1 Cu1 2.5816(6) . ?
I1 Cu1 2.8657(7) 2_656 ?
I1 Cu2 2.9475(7) . ?
Cu1 Cu1 2.9261(11) 2_656 ?
Cu1 Cu2 2.4009(7) 2_656 ?
Cu1 Cu2 2.8527(8) . ?
Cu1 N2 2.153(4) . ?
Cu1 C1 2.062(4) . ?
Cu2 Cu2 2.5671(10) 2_656 ?
Cu2 N3 1.937(4) . ?
Cu2 C1 2.015(4) 2_656 ?
N1 C1 1.392(5) . ?
N1 C8 1.375(6) . ?
N1 C9 1.462(6) . ?
N2 C10 1.487(6) . ?
N2 C11 1.493(6) . ?
N2 C15 1.490(6) . ?
N3 C007 1.292(6) . ?
N3 C16 1.450(5) . ?
N3 C16A 1.450(5) . ?
C1 C2 1.416(6) . ?
C2 C3 1.449(6) . ?
C2 C007 1.421(6) . ?
C3 C4 1.414(7) . ?
C3 C8 1.400(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.377(8) . ?
C007 H007 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.401(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.534(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.519(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.509(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.525(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.509(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.37(2) . ?
C16 C21 1.44(3) . ?
C17 C18 1.43(2) . ?
C17 C22 1.49(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.37(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.406(19) . ?
C20 H20 0.9300 . ?
C20 C21 1.39(3) . ?
C21 C25 1.52(2) . ?
C22 H22 0.9800 . ?
C22 C23 1.53(2) . ?
C22 C24 1.61(2) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.55(2) . ?
C25 C27 1.48(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C16A C17A 1.48(2) . ?
C16A C21A 1.35(3) . ?
C17A C18A 1.38(2) . ?
C17A C22A 1.50(2) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.36(2) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.393(18) . ?
C20A H20A 0.9300 . ?
C20A C21A 1.42(2) . ?
C21A C25A 1.51(2) . ?
C22A H22A 0.9800 . ?
C22A C23A 1.514(18) . ?
C22A C24A 1.504(18) . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C25A H25A 0.9800 . ?
C25A C26A 1.552(18) . ?
C25A C27A 1.567(19) . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?

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
Cu1 I1 Cu1 64.74(2) . 2_656 ?
Cu1 I1 Cu2 61.703(17) . . ?
Cu1 I1 Cu2 48.765(15) 2_656 . ?
I1 Cu1 I1 100.21(2) . 2_656 ?
I1 Cu1 Cu1 62.34(2) . 2_656 ?
I1 Cu1 Cu1 52.926(18) 2_656 2_656 ?
I1 Cu1 Cu2 65.471(19) . . ?
Cu2 Cu1 I1 67.40(2) 2_656 2_656 ?
Cu2 Cu1 I1 97.08(2) . 2_656 ?
Cu2 Cu1 I1 118.61(3) 2_656 . ?
Cu2 Cu1 Cu1 63.87(2) 2_656 2_656 ?
Cu2 Cu1 Cu1 49.079(17) . 2_656 ?
Cu2 Cu1 Cu2 57.73(3) 2_656 . ?
N2 Cu1 I1 103.61(9) . 2_656 ?
N2 Cu1 I1 110.54(11) . . ?
N2 Cu1 Cu1 149.17(11) . 2_656 ?
N2 Cu1 Cu2 159.30(10) . . ?
N2 Cu1 Cu2 130.83(11) . 2_656 ?
C1 Cu1 I1 130.47(11) . . ?
C1 Cu1 I1 113.86(11) . 2_656 ?
C1 Cu1 Cu1 111.64(11) . 2_656 ?
C1 Cu1 Cu2 75.24(11) . . ?
C1 Cu1 Cu2 53.04(11) . 2_656 ?
C1 Cu1 N2 95.64(16) . . ?
Cu1 Cu2 I1 52.826(16) . . ?
Cu1 Cu2 I1 63.84(2) 2_656 . ?
Cu1 Cu2 Cu1 67.05(3) 2_656 . ?
Cu1 Cu2 Cu2 70.00(2) 2_656 2_656 ?
Cu2 Cu2 I1 101.772(15) 2_656 . ?
Cu2 Cu2 Cu1 52.266(18) 2_656 . ?
N3 Cu2 I1 106.14(11) . . ?
N3 Cu2 Cu1 101.23(11) . . ?
N3 Cu2 Cu1 167.55(11) . 2_656 ?
N3 Cu2 Cu2 106.75(11) . 2_656 ?
N3 Cu2 C1 137.51(16) . 2_656 ?
C1 Cu2 I1 112.22(12) 2_656 . ?
C1 Cu2 Cu1 116.11(12) 2_656 . ?
C1 Cu2 Cu1 54.82(12) 2_656 2_656 ?
C1 Cu2 Cu2 83.00(11) 2_656 2_656 ?
C1 N1 C9 122.1(4) . . ?
C8 N1 C1 112.4(3) . . ?
C8 N1 C9 123.9(4) . . ?
C10 N2 Cu1 113.3(3) . . ?
C10 N2 C11 111.1(4) . . ?
C10 N2 C15 109.8(4) . . ?
C11 N2 Cu1 103.6(3) . . ?
C15 N2 Cu1 109.8(3) . . ?
C15 N2 C11 109.0(4) . . ?
C007 N3 Cu2 123.3(3) . . ?
C007 N3 C16 115.6(4) . . ?
C007 N3 C16A 115.6(4) . . ?
C16 N3 Cu2 120.8(3) . . ?
C16A N3 Cu2 120.8(3) . . ?
Cu2 C1 Cu1 72.14(13) 2_656 . ?
N1 C1 Cu1 108.7(3) . . ?
N1 C1 Cu2 115.4(3) . 2_656 ?
N1 C1 C2 105.1(3) . . ?
C2 C1 Cu1 126.7(3) . . ?
C2 C1 Cu2 126.0(3) . 2_656 ?
C1 C2 C3 108.4(4) . . ?
C1 C2 C007 130.0(4) . . ?
C007 C2 C3 121.5(4) . . ?
C4 C3 C2 134.2(5) . . ?
C8 C3 C2 106.7(4) . . ?
C8 C3 C4 119.1(4) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.5(5) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(5) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.5(5) . . ?
C7 C6 H6 119.2 . . ?
N3 C007 C2 127.8(4) . . ?
N3 C007 H007 116.1 . . ?
C2 C007 H007 116.1 . . ?
C6 C7 H7 121.2 . . ?
C6 C7 C8 117.7(5) . . ?
C8 C7 H7 121.2 . . ?
N1 C8 C3 107.4(4) . . ?
N1 C8 C7 130.5(4) . . ?
C3 C8 C7 122.1(5) . . ?
N1 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
N1 C9 C10 111.6(4) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
N2 C10 C9 113.5(4) . . ?
N2 C10 H10A 108.9 . . ?
N2 C10 H10B 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N2 C11 H11A 108.8 . . ?
N2 C11 H11B 108.8 . . ?
N2 C11 C12 113.7(5) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 C11 112.1(6) . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
C12 C13 C14 109.6(6) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 C13 110.6(5) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
N2 C15 C14 113.8(5) . . ?
N2 C15 H15A 108.8 . . ?
N2 C15 H15B 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 N3 123.8(9) . . ?
C17 C16 C21 121.2(13) . . ?
C21 C16 N3 115.0(9) . . ?
C16 C17 C18 117.0(15) . . ?
C16 C17 C22 120.4(16) . . ?
C18 C17 C22 122.7(17) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 C17 122.8(15) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(14) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.1(16) . . ?
C21 C20 H20 120.4 . . ?
C16 C21 C25 124.0(18) . . ?
C20 C21 C16 120.1(15) . . ?
C20 C21 C25 116(2) . . ?
C17 C22 H22 108.1 . . ?
C17 C22 C23 110.4(14) . . ?
C17 C22 C24 112.7(17) . . ?
C23 C22 H22 108.1 . . ?
C23 C22 C24 109.5(14) . . ?
C24 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 106.5 . . ?
C21 C25 C26 111.7(16) . . ?
C26 C25 H25 106.5 . . ?
C27 C25 C21 111.9(19) . . ?
C27 C25 H25 106.5 . . ?
C27 C25 C26 113.2(17) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C16A C17A 114.8(9) . . ?
C21A C16A N3 123.1(9) . . ?
C21A C16A C17A 122.1(12) . . ?
C16A C17A C22A 124.8(15) . . ?
C18A C17A C16A 116.7(14) . . ?
C18A C17A C22A 118.4(16) . . ?
C17A C18A H18A 119.4 . . ?
C19A C18A C17A 121.3(14) . . ?
C19A C18A H18A 119.4 . . ?
C18A C19A H19A 119.4 . . ?
C18A C19A C20A 121.2(13) . . ?
C20A C19A H19A 119.4 . . ?
C19A C20A H20A 119.8 . . ?
C19A C20A C21A 120.4(15) . . ?
C21A C20A H20A 119.8 . . ?
C16A C21A C20A 118.0(15) . . ?
C16A C21A C25A 120.8(16) . . ?
C20A C21A C25A 121.1(19) . . ?
C17A C22A H22A 105.1 . . ?
C17A C22A C23A 112.5(14) . . ?
C17A C22A C24A 110.2(17) . . ?
C23A C22A H22A 105.1 . . ?
C24A C22A H22A 105.1 . . ?
C24A C22A C23A 117.7(15) . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C21A C25A H25A 109.0 . . ?
C21A C25A C26A 109.1(14) . . ?
C21A C25A C27A 110.4(17) . . ?
C26A C25A H25A 109.0 . . ?
C26A C25A C27A 110.2(14) . . ?
C27A C25A H25A 109.0 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?

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 C10 C9 8.3(5) . . . . ?
Cu1 N2 C11 C12 169.9(5) . . . . ?
Cu1 N2 C15 C14 -168.0(4) . . . . ?
Cu1 C1 C2 C3 128.8(4) . . . . ?
Cu1 C1 C2 C007 -49.1(7) . . . . ?
Cu2 N3 C007 C2 -4.4(7) . . . . ?
Cu2 N3 C16 C17 89.8(16) . . . . ?
Cu2 N3 C16 C21 -90.6(15) . . . . ?
Cu2 N3 C16A C17A 93.2(13) . . . . ?
Cu2 N3 C16A C21A -87.9(17) . . . . ?
Cu2 C1 C2 C3 -137.3(3) 2_656 . . . ?
Cu2 C1 C2 C007 44.8(7) 2_656 . . . ?
N1 C1 C2 C3 0.9(5) . . . . ?
N1 C1 C2 C007 -177.1(4) . . . . ?
N1 C9 C10 N2 55.1(6) . . . . ?
N2 C11 C12 C13 -54.4(8) . . . . ?
N3 C16 C17 C18 176.9(13) . . . . ?
N3 C16 C17 C22 -3(3) . . . . ?
N3 C16 C21 C20 -177.3(18) . . . . ?
N3 C16 C21 C25 -1(3) . . . . ?
N3 C16A C17A C18A 176.3(15) . . . . ?
N3 C16A C17A C22A 0(3) . . . . ?
N3 C16A C21A C20A -179.4(14) . . . . ?
N3 C16A C21A C25A 4(3) . . . . ?
C1 N1 C8 C3 -0.9(5) . . . . ?
C1 N1 C8 C7 179.2(5) . . . . ?
C1 N1 C9 C10 -84.8(5) . . . . ?
C1 C2 C3 C4 176.5(5) . . . . ?
C1 C2 C3 C8 -1.4(5) . . . . ?
C1 C2 C007 N3 -1.2(8) . . . . ?
C2 C3 C4 C5 -179.3(6) . . . . ?
C2 C3 C8 N1 1.4(5) . . . . ?
C2 C3 C8 C7 -178.7(4) . . . . ?
C3 C2 C007 N3 -178.9(4) . . . . ?
C3 C4 C5 C6 0.2(10) . . . . ?
C4 C3 C8 N1 -176.9(4) . . . . ?
C4 C3 C8 C7 3.0(7) . . . . ?
C4 C5 C6 C7 0.0(11) . . . . ?
C5 C6 C7 C8 1.3(9) . . . . ?
C6 C7 C8 N1 177.0(5) . . . . ?
C6 C7 C8 C3 -2.8(8) . . . . ?
C007 N3 C16 C17 -95.9(16) . . . . ?
C007 N3 C16 C21 83.7(15) . . . . ?
C007 N3 C16A C17A -92.5(13) . . . . ?
C007 N3 C16A C21A 86.4(17) . . . . ?
C007 C2 C3 C4 -5.4(8) . . . . ?
C007 C2 C3 C8 176.7(4) . . . . ?
C8 N1 C1 Cu1 -138.1(3) . . . . ?
C8 N1 C1 Cu2 143.3(3) . . . 2_656 ?
C8 N1 C1 C2 0.0(5) . . . . ?
C8 N1 C9 C10 79.6(5) . . . . ?
C8 C3 C4 C5 -1.6(8) . . . . ?
C9 N1 C1 Cu1 27.9(5) . . . . ?
C9 N1 C1 Cu2 -50.7(5) . . . 2_656 ?
C9 N1 C1 C2 166.1(4) . . . . ?
C9 N1 C8 C3 -166.7(4) . . . . ?
C9 N1 C8 C7 13.5(8) . . . . ?
C10 N2 C11 C12 -68.1(7) . . . . ?
C10 N2 C15 C14 66.8(6) . . . . ?
C11 N2 C10 C9 -107.9(5) . . . . ?
C11 N2 C15 C14 -55.2(6) . . . . ?
C11 C12 C13 C14 53.6(8) . . . . ?
C12 C13 C14 C15 -54.8(8) . . . . ?
C13 C14 C15 N2 57.5(7) . . . . ?
C15 N2 C10 C9 131.5(5) . . . . ?
C15 N2 C11 C12 53.0(6) . . . . ?
C16 N3 C007 C2 -178.5(4) . . . . ?
C16 C17 C18 C19 1(3) . . . . ?
C16 C17 C22 C23 -122(2) . . . . ?
C16 C17 C22 C24 116(2) . . . . ?
C16 C21 C25 C26 120(2) . . . . ?
C16 C21 C25 C27 -112(3) . . . . ?
C17 C16 C21 C20 2(3) . . . . ?
C17 C16 C21 C25 179(2) . . . . ?
C17 C18 C19 C20 0(3) . . . . ?
C18 C17 C22 C23 58(3) . . . . ?
C18 C17 C22 C24 -64(3) . . . . ?
C18 C19 C20 C21 -1(3) . . . . ?
C19 C20 C21 C16 0(3) . . . . ?
C19 C20 C21 C25 -177.3(19) . . . . ?
C20 C21 C25 C26 -63(3) . . . . ?
C20 C21 C25 C27 65(3) . . . . ?
C21 C16 C17 C18 -3(3) . . . . ?
C21 C16 C17 C22 177(2) . . . . ?
C22 C17 C18 C19 -178.6(19) . . . . ?
C16A N3 C007 C2 -178.5(4) . . . . ?
C16A C17A C18A C19A 2(3) . . . . ?
C16A C17A C22A C23A -127(2) . . . . ?
C16A C17A C22A C24A 100(2) . . . . ?
C16A C21A C25A C26A 108(2) . . . . ?
C16A C21A C25A C27A -131(2) . . . . ?
C17A C16A C21A C20A -1(3) . . . . ?
C17A C16A C21A C25A -176.9(19) . . . . ?
C17A C18A C19A C20A 2(3) . . . . ?
C18A C17A C22A C23A 57(3) . . . . ?
C18A C17A C22A C24A -77(2) . . . . ?
C18A C19A C20A C21A -6(3) . . . . ?
C19A C20A C21A C16A 5(3) . . . . ?
C19A C20A C21A C25A -179.0(19) . . . . ?
C20A C21A C25A C26A -68(3) . . . . ?
C20A C21A C25A C27A 53(3) . . . . ?
C21A C16A C17A C18A -3(3) . . . . ?
C21A C16A C17A C22A -179(2) . . . . ?
C22A C17A C18A C19A 178.8(18) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 108 electrons were 
found in a volume of 482Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.02[C7H8] per Asymmetric Unit 
which account for 102 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.035 0.000 241 54 '1.02 C7H8'
2 0.000 0.535 0.000 241 54 '1.02 C7H8'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2142864'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-01-18 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;
_audit_creation_date             2019-08-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H68 Cu4 I2 N6'
_chemical_formula_sum            'C54 H68 Cu4 I2 N6'
_chemical_formula_weight         1309.10
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   12.426(11)
_cell_length_b                   11.631(13)
_cell_length_c                   44.05(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.409(16)
_cell_angle_gamma                90
_cell_volume                     6338(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.51
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   0.653
_shelx_estimated_absorpt_T_min   0.628
_exptl_absorpt_coefficient_mu    2.333
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5302
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            103003
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.647
_diffrn_reflns_theta_min         2.909
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8887
_reflns_number_total             14523
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.392
_refine_diff_density_min         -1.978
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         14523
_refine_ls_number_restraints     1255
_refine_ls_R_factor_all          0.1568
_refine_ls_R_factor_gt           0.1039
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²+88.0142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2178
_refine_ls_wR_factor_ref         0.2387
_refine_special_details          ?
_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
 C52-C51 = C53-C52 = C54-C53 = C25-C24
 1.54 with sigma of 0.005
 C26-C25 = C27-C26
 1.54 with sigma of 0.01
 H50B-H51B
 2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C9 \\sim C2 \\sim C36 \\sim C29 \\sim C37 \\sim C10 \\sim C15 \\sim C3
\\sim C8 \\sim C28 \\sim C30 \\sim C11 \\sim C42 \\sim C22 \\sim C35 \\sim C49
\\sim C34 \\sim C19 \\sim C38 \\sim C46 \\sim C4 \\sim C33 \\sim C43 \\sim C14
\\sim C16 \\sim C6 \\sim C23 \\sim C32 \\sim C50 \\sim C39 \\sim C5 \\sim C31
\\sim C54 \\sim C7 \\sim C12 \\sim C24 \\sim C41 \\sim C13 \\sim C40 \\sim C51
\\sim C18 \\sim C21 \\sim C20 \\sim C27 \\sim C17 \\sim C45 \\sim C47 \\sim C48
\\sim C44 \\sim C25 \\sim C53 \\sim C52 \\sim C26: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C19(H19), C46(H46), C43(H43), C16(H16)
4.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C49(H49A,H49B), C23(H23A,H23B), C50(H50A,H50B), C54(H54A,
 H54B), C24(H24A,H24B), C51(H51A,H51B), C27(H27A,H27B), C25(H25A,H25B),
 C53(H53A,H53B), C52(H52A,H52B), C26(H26A,H26B)
4.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C36(H36), C34(H34), C4(H4), C33(H33), C14(H14), C6(H6), C32(H32),
 C39(H39), C5(H5), C31(H31), C7(H7), C12(H12), C41(H41), C13(H13), C40(H40)
4.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C17(H17A,H17B,
 H17C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C44(H44A,
 H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
I1 I 0.49433(6) 0.78954(6) 0.33617(2) 0.0457(2) Uani 1 1 d . . . . .
I2 I 0.25136(6) 0.80907(6) 0.39517(2) 0.0487(2) Uani 1 1 d . . . . .
Cu1 Cu 0.40875(10) 0.56229(11) 0.34362(3) 0.0369(3) Uani 1 1 d . . . . .
Cu3 Cu 0.33411(10) 0.57394(11) 0.39520(3) 0.0386(3) Uani 1 1 d . . . . .
Cu2 Cu 0.27642(11) 0.71157(11) 0.34407(3) 0.0434(3) Uani 1 1 d . . . . .
Cu4 Cu 0.46623(11) 0.72183(11) 0.39035(3) 0.0440(3) Uani 1 1 d . . . . .
N2 N 0.2114(6) 0.4708(6) 0.39448(15) 0.0261(16) Uani 1 1 d . . . . .
N5 N 0.5288(6) 0.4569(6) 0.34813(16) 0.0269(16) Uani 1 1 d . . . . .
N1 N 0.2286(6) 0.5480(7) 0.29668(17) 0.0337(18) Uani 1 1 d . . . . .
C1 C 0.2509(8) 0.5447(9) 0.3281(2) 0.0415(16) Uani 1 1 d . U . . .
N4 N 0.5146(7) 0.5800(7) 0.44185(16) 0.0336(18) Uani 1 1 d . . . . .
N6 N 0.5605(7) 0.8109(7) 0.4256(2) 0.045(2) Uani 1 1 d . . . . .
C9 C 0.1604(8) 0.4340(9) 0.3691(2) 0.0406(15) Uani 1 1 d . U . . .
H9 H 0.105705 0.380700 0.371158 0.049 Uiso 1 1 calc R . . . .
N3 N 0.1838(7) 0.7880(7) 0.3061(2) 0.048(2) Uani 1 1 d . . . . .
C2 C 0.1773(8) 0.4644(9) 0.3390(2) 0.0420(16) Uani 1 1 d . U . . .
C36 C 0.5801(9) 0.4337(10) 0.3742(2) 0.0457(16) Uani 1 1 d . U . . .
H36 H 0.634709 0.379183 0.373859 0.055 Uiso 1 1 calc R . . . .
C29 C 0.5654(9) 0.4788(9) 0.4030(2) 0.0431(16) Uani 1 1 d . U . . .
C37 C 0.5590(9) 0.3920(10) 0.3219(3) 0.0492(17) Uani 1 1 d . U . . .
C10 C 0.1724(9) 0.4304(10) 0.4220(2) 0.0446(16) Uani 1 1 d . U . . .
C15 C 0.0854(9) 0.4873(10) 0.4336(2) 0.0452(17) Uani 1 1 d . U . . .
C3 C 0.1114(9) 0.4196(9) 0.3130(2) 0.0424(16) Uani 1 1 d . U . . .
C8 C 0.1454(9) 0.4761(10) 0.2865(2) 0.0442(16) Uani 1 1 d . U . . .
C28 C 0.4908(9) 0.5612(9) 0.4108(2) 0.0448(16) Uani 1 1 d . U . . .
C30 C 0.6329(9) 0.4463(10) 0.4308(2) 0.0475(16) Uani 1 1 d . U . . .
C11 C 0.2241(9) 0.3385(10) 0.4368(2) 0.0475(18) Uani 1 1 d . U . . .
C42 C 0.6349(10) 0.4407(11) 0.3040(3) 0.0518(18) Uani 1 1 d . U . . .
C22 C 0.2725(10) 0.6313(10) 0.2784(3) 0.0518(18) Uani 1 1 d . U . . .
H22A H 0.275308 0.600262 0.258101 0.062 Uiso 1 1 calc R . . . .
H22B H 0.346154 0.647251 0.286707 0.062 Uiso 1 1 calc R . . . .
C35 C 0.5989(9) 0.5107(10) 0.4539(3) 0.0498(16) Uani 1 1 d . U . . .
C49 C 0.4666(10) 0.6718(10) 0.4577(3) 0.0532(18) Uani 1 1 d . U . . .
H49A H 0.465687 0.650392 0.478910 0.064 Uiso 1 1 calc R . . . .
H49B H 0.392193 0.681033 0.449175 0.064 Uiso 1 1 calc R . . . .
C34 C 0.6499(10) 0.5036(11) 0.4834(3) 0.0536(17) Uani 1 1 d . U . . .
H34 H 0.628799 0.550961 0.498802 0.064 Uiso 1 1 calc R . . . .
C19 C 0.0332(9) 0.5910(10) 0.4184(3) 0.0498(19) Uani 1 1 d . U . . .
H19 H 0.082352 0.619561 0.403985 0.060 Uiso 1 1 calc R . . . .
C38 C 0.5096(10) 0.2876(11) 0.3152(3) 0.0534(18) Uani 1 1 d . U . . .
C46 C 0.6845(10) 0.5537(11) 0.3091(3) 0.056(2) Uani 1 1 d . U . . .
H46 H 0.647623 0.591915 0.325021 0.067 Uiso 1 1 calc R . . . .
C4 C 0.0305(9) 0.3392(10) 0.3099(2) 0.0467(17) Uani 1 1 d . U . . .
H4 H 0.009325 0.299719 0.326702 0.056 Uiso 1 1 calc R . . . .
C33 C 0.7286(10) 0.4285(11) 0.4891(3) 0.057(2) Uani 1 1 d . U . . .
H33 H 0.761860 0.422334 0.508842 0.069 Uiso 1 1 calc R . . . .
C43 C 0.4259(10) 0.2380(11) 0.3341(3) 0.055(2) Uani 1 1 d . U . . .
H43 H 0.407945 0.297758 0.348514 0.066 Uiso 1 1 calc R . . . .
C14 C 0.0487(10) 0.4422(10) 0.4597(2) 0.0517(19) Uani 1 1 d . U . . .
H14 H -0.010381 0.476391 0.467534 0.062 Uiso 1 1 calc R . . . .
C16 C 0.3147(10) 0.2719(10) 0.4237(3) 0.054(2) Uani 1 1 d . U . . .
H16 H 0.338707 0.316667 0.406757 0.065 Uiso 1 1 calc R . . . .
C6 C 0.0131(10) 0.3780(11) 0.2550(3) 0.054(2) Uani 1 1 d . U . . .
H6 H -0.021864 0.364272 0.235710 0.064 Uiso 1 1 calc R . . . .
C23 C 0.2098(11) 0.7433(12) 0.2762(3) 0.066(2) Uani 1 1 d . U . . .
H23A H 0.251846 0.800441 0.266435 0.079 Uiso 1 1 calc R . . . .
H23B H 0.143048 0.731492 0.263280 0.079 Uiso 1 1 calc R . . . .
C32 C 0.7626(10) 0.3595(11) 0.4668(3) 0.056(2) Uani 1 1 d . U . . .
H32 H 0.817799 0.306664 0.471628 0.067 Uiso 1 1 calc R . . . .
C50 C 0.5235(11) 0.7853(11) 0.4560(3) 0.067(2) Uani 1 1 d . U . . .
H50A H 0.474965 0.845965 0.461289 0.081 Uiso 1 1 calc R . . . .
H50B H 0.585619 0.785974 0.471114 0.081 Uiso 1 1 calc DR . . . .
C39 C 0.5407(10) 0.2248(11) 0.2913(3) 0.058(2) Uani 1 1 d . U . . .
H39 H 0.509196 0.153622 0.286627 0.069 Uiso 1 1 calc R . . . .
C5 C -0.0198(9) 0.3183(10) 0.2802(2) 0.0513(19) Uani 1 1 d . U . . .
H5 H -0.075209 0.264413 0.277385 0.062 Uiso 1 1 calc R . . . .
C31 C 0.7156(9) 0.3677(10) 0.4371(3) 0.0486(18) Uani 1 1 d . U . . .
H31 H 0.738921 0.321392 0.421849 0.058 Uiso 1 1 calc R . . . .
C54 C 0.5555(10) 0.9369(12) 0.4212(4) 0.076(2) Uani 1 1 d D U . . .
H54A H 0.525750 0.974286 0.438243 0.091 Uiso 1 1 calc R . . . .
H54B H 0.511440 0.956396 0.402566 0.091 Uiso 1 1 calc R . . . .
C7 C 0.0953(9) 0.4559(10) 0.2582(2) 0.0495(17) Uani 1 1 d . U . . .
H7 H 0.116874 0.494618 0.241335 0.059 Uiso 1 1 calc R . . . .
C12 C 0.1823(10) 0.2967(11) 0.4628(3) 0.0547(19) Uani 1 1 d . U . . .
H12 H 0.213011 0.232103 0.472566 0.066 Uiso 1 1 calc R . . . .
C24 C 0.1985(11) 0.9127(12) 0.3063(3) 0.079(2) Uani 1 1 d D U . . .
H24A H 0.254667 0.933323 0.293472 0.095 Uiso 1 1 calc R . . . .
H24B H 0.220803 0.938294 0.326924 0.095 Uiso 1 1 calc R . . . .
C41 C 0.6616(10) 0.3704(11) 0.2798(3) 0.058(2) Uani 1 1 d . U . . .
H41 H 0.711878 0.397332 0.267174 0.070 Uiso 1 1 calc R . . . .
C13 C 0.0956(10) 0.3504(11) 0.4742(3) 0.0548(19) Uani 1 1 d . U . . .
H13 H 0.069464 0.323179 0.492003 0.066 Uiso 1 1 calc R . . . .
C40 C 0.6180(10) 0.2666(11) 0.2742(3) 0.059(2) Uani 1 1 d . U . . .
H40 H 0.640624 0.222337 0.258402 0.071 Uiso 1 1 calc R . . . .
C51 C 0.6712(10) 0.7691(11) 0.4251(3) 0.0657(19) Uani 1 1 d D U . . .
H51A H 0.672218 0.698986 0.413208 0.079 Uiso 1 1 calc R . . . .
H51B H 0.702870 0.753130 0.445658 0.079 Uiso 1 1 calc DR . . . .
C18 C 0.4110(11) 0.2544(12) 0.4468(3) 0.067(3) Uani 1 1 d . U . . .
H18A H 0.427690 0.325244 0.457423 0.100 Uiso 1 1 calc GR . . . .
H18B H 0.472010 0.230393 0.436593 0.100 Uiso 1 1 calc GR . . . .
H18C H 0.394362 0.196403 0.461184 0.100 Uiso 1 1 calc GR . . . .
C21 C 0.0169(11) 0.6857(12) 0.4399(3) 0.070(3) Uani 1 1 d . U . . .
H21A H -0.038380 0.664563 0.452649 0.106 Uiso 1 1 calc GR . . . .
H21B H -0.004757 0.753815 0.428602 0.106 Uiso 1 1 calc GR . . . .
H21C H 0.083181 0.700143 0.452291 0.106 Uiso 1 1 calc GR . . . .
C20 C -0.0720(11) 0.5638(12) 0.4003(3) 0.072(3) Uani 1 1 d . U . . .
H20A H -0.059968 0.508518 0.384815 0.107 Uiso 1 1 calc GR . . . .
H20B H -0.101715 0.632770 0.390966 0.107 Uiso 1 1 calc GR . . . .
H20C H -0.121572 0.532695 0.413616 0.107 Uiso 1 1 calc GR . . . .
C27 C 0.0710(11) 0.7635(11) 0.3115(3) 0.073(2) Uani 1 1 d D U . . .
H27A H 0.064083 0.749256 0.332918 0.087 Uiso 1 1 calc R . . . .
H27B H 0.042941 0.697981 0.299628 0.087 Uiso 1 1 calc R . . . .
C17 C 0.2706(12) 0.1573(13) 0.4110(3) 0.078(3) Uani 1 1 d . U . . .
H17A H 0.260593 0.105786 0.427521 0.117 Uiso 1 1 calc GR . . . .
H17B H 0.320971 0.124238 0.398218 0.117 Uiso 1 1 calc GR . . . .
H17C H 0.202601 0.169738 0.399217 0.117 Uiso 1 1 calc GR . . . .
C45 C 0.3228(11) 0.2071(12) 0.3151(3) 0.071(3) Uani 1 1 d . U . . .
H45A H 0.297966 0.272205 0.302973 0.106 Uiso 1 1 calc GR . . . .
H45B H 0.268652 0.185666 0.328207 0.106 Uiso 1 1 calc GR . . . .
H45C H 0.335999 0.143869 0.301942 0.106 Uiso 1 1 calc GR . . . .
C47 C 0.8010(13) 0.5489(15) 0.3197(4) 0.093(4) Uani 1 1 d . U . . .
H47A H 0.810685 0.507515 0.338662 0.139 Uiso 1 1 calc GR . . . .
H47B H 0.828498 0.625604 0.322725 0.139 Uiso 1 1 calc GR . . . .
H47C H 0.839311 0.510467 0.304762 0.139 Uiso 1 1 calc GR . . . .
C48 C 0.6692(12) 0.6275(14) 0.2810(3) 0.081(3) Uani 1 1 d . U . . .
H48A H 0.721869 0.606987 0.267340 0.122 Uiso 1 1 calc GR . . . .
H48B H 0.678008 0.706881 0.286646 0.122 Uiso 1 1 calc GR . . . .
H48C H 0.597905 0.615699 0.271068 0.122 Uiso 1 1 calc GR . . . .
C44 C 0.4734(12) 0.1367(13) 0.3530(3) 0.078(3) Uani 1 1 d . U . . .
H44A H 0.476174 0.070303 0.340157 0.117 Uiso 1 1 calc GR . . . .
H44B H 0.428716 0.120454 0.369121 0.117 Uiso 1 1 calc GR . . . .
H44C H 0.545040 0.155687 0.361591 0.117 Uiso 1 1 calc GR . . . .
C25 C 0.0923(10) 0.9721(12) 0.2947(4) 0.095(3) Uani 1 1 d D U . . .
H25A H 0.079311 1.040800 0.306256 0.113 Uiso 1 1 calc R . . . .
H25B H 0.089954 0.990968 0.273155 0.113 Uiso 1 1 calc R . . . .
C53 C 0.6735(10) 0.9727(12) 0.4193(4) 0.098(3) Uani 1 1 d D U . . .
H53A H 0.704339 1.002337 0.438798 0.117 Uiso 1 1 calc R . . . .
H53B H 0.677935 1.031951 0.403989 0.117 Uiso 1 1 calc R . . . .
C52 C 0.7344(12) 0.8640(10) 0.4106(4) 0.095(3) Uani 1 1 d D U . . .
H52A H 0.731590 0.854892 0.388683 0.114 Uiso 1 1 calc R . . . .
H52B H 0.809320 0.865642 0.419126 0.114 Uiso 1 1 calc R . . . .
C26 C 0.0138(12) 0.8752(11) 0.3007(4) 0.094(3) Uani 1 1 d D U . . .
H26A H -0.032273 0.859772 0.282112 0.113 Uiso 1 1 calc R . . . .
H26B H -0.032081 0.900330 0.316043 0.113 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
I1 Cu1 2.879(3) . ?
I1 Cu2 2.907(3) . ?
I1 Cu4 2.568(3) . ?
I2 Cu3 2.922(3) . ?
I2 Cu2 2.565(3) . ?
I2 Cu4 2.883(3) . ?
Cu1 Cu3 2.537(3) . ?
Cu1 Cu2 2.393(2) . ?
Cu1 Cu4 2.813(3) . ?
Cu1 N5 1.926(7) . ?
Cu1 C1 2.025(11) . ?
Cu3 Cu2 2.801(3) . ?
Cu3 Cu4 2.401(2) . ?
Cu3 N2 1.938(7) . ?
Cu3 C28 2.008(11) . ?
Cu2 Cu4 2.971(3) . ?
Cu2 C1 2.078(11) . ?
Cu2 N3 2.134(9) . ?
Cu4 N6 2.126(9) . ?
Cu4 C28 2.085(11) . ?
N2 C9 1.305(12) . ?
N2 C10 1.427(12) . ?
N5 C36 1.289(12) . ?
N5 C37 1.459(13) . ?
N1 C1 1.388(12) . ?
N1 C8 1.372(13) . ?
N1 C22 1.402(13) . ?
C1 C2 1.421(14) . ?
N4 C28 1.388(12) . ?
N4 C35 1.386(14) . ?
N4 C49 1.435(13) . ?
N6 C50 1.486(15) . ?
N6 C54 1.479(16) . ?
N6 C51 1.462(15) . ?
C9 H9 0.9300 . ?
C9 C2 1.407(14) . ?
N3 C23 1.480(16) . ?
N3 C24 1.461(17) . ?
N3 C27 1.472(16) . ?
C2 C3 1.442(14) . ?
C36 H36 0.9300 . ?
C36 C29 1.402(15) . ?
C29 C28 1.398(15) . ?
C29 C30 1.465(15) . ?
C37 C42 1.404(16) . ?
C37 C38 1.380(17) . ?
C10 C15 1.404(15) . ?
C10 C11 1.379(16) . ?
C15 C19 1.497(16) . ?
C15 C14 1.379(15) . ?
C3 C8 1.438(15) . ?
C3 C4 1.371(15) . ?
C8 C7 1.358(14) . ?
C30 C35 1.362(16) . ?
C30 C31 1.384(16) . ?
C11 C16 1.524(16) . ?
C11 C12 1.388(15) . ?
C42 C46 1.461(17) . ?
C42 C41 1.407(16) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.516(17) . ?
C35 C34 1.396(15) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.502(17) . ?
C34 H34 0.9300 . ?
C34 C33 1.317(16) . ?
C19 H19 0.9800 . ?
C19 C21 1.478(16) . ?
C19 C20 1.498(16) . ?
C38 C43 1.507(17) . ?
C38 C39 1.370(15) . ?
C46 H46 0.9800 . ?
C46 C47 1.480(18) . ?
C46 C48 1.503(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.417(15) . ?
C33 H33 0.9300 . ?
C33 C32 1.365(17) . ?
C43 H43 0.9800 . ?
C43 C45 1.507(17) . ?
C43 C44 1.528(18) . ?
C14 H14 0.9300 . ?
C14 C13 1.350(16) . ?
C16 H16 0.9800 . ?
C16 C18 1.509(17) . ?
C16 C17 1.528(18) . ?
C6 H6 0.9300 . ?
C6 C5 1.404(16) . ?
C6 C7 1.363(16) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C32 H32 0.9300 . ?
C32 C31 1.384(15) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C39 H39 0.9300 . ?
C39 C40 1.364(17) . ?
C5 H5 0.9300 . ?
C31 H31 0.9300 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C53 1.533(5) . ?
C7 H7 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.381(16) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.534(5) . ?
C41 H41 0.9300 . ?
C41 C40 1.336(18) . ?
C13 H13 0.9300 . ?
C40 H40 0.9300 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.529(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.535(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.531(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C52 1.540(5) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?

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
Cu1 I1 Cu2 48.85(4) . . ?
Cu4 I1 Cu1 61.87(4) . . ?
Cu4 I1 Cu2 65.37(5) . . ?
Cu2 I2 Cu3 60.98(5) . . ?
Cu2 I2 Cu4 65.79(5) . . ?
Cu4 I2 Cu3 48.87(4) . . ?
Cu3 Cu1 I1 102.89(6) . . ?
Cu3 Cu1 Cu4 53.03(6) . . ?
Cu2 Cu1 I1 66.19(8) . . ?
Cu2 Cu1 Cu3 69.16(6) . . ?
Cu2 Cu1 Cu4 69.05(7) . . ?
Cu4 Cu1 I1 53.62(6) . . ?
N5 Cu1 I1 107.8(2) . . ?
N5 Cu1 Cu3 106.7(2) . . ?
N5 Cu1 Cu2 170.7(2) . . ?
N5 Cu1 Cu4 101.8(2) . . ?
N5 Cu1 C1 133.3(4) . . ?
C1 Cu1 I1 114.2(3) . . ?
C1 Cu1 Cu3 83.3(3) . . ?
C1 Cu1 Cu2 55.4(3) . . ?
C1 Cu1 Cu4 118.9(3) . . ?
Cu1 Cu3 I2 102.00(6) . . ?
Cu1 Cu3 Cu2 52.98(7) . . ?
Cu2 Cu3 I2 53.22(6) . . ?
Cu4 Cu3 I2 64.72(8) . . ?
Cu4 Cu3 Cu1 69.38(6) . . ?
Cu4 Cu3 Cu2 69.16(7) . . ?
N2 Cu3 I2 107.6(2) . . ?
N2 Cu3 Cu1 107.8(2) . . ?
N2 Cu3 Cu2 101.5(2) . . ?
N2 Cu3 Cu4 170.2(2) . . ?
N2 Cu3 C28 134.1(4) . . ?
C28 Cu3 I2 113.5(3) . . ?
C28 Cu3 Cu1 83.0(3) . . ?
C28 Cu3 Cu2 119.0(3) . . ?
C28 Cu3 Cu4 55.6(3) . . ?
I1 Cu2 Cu4 51.80(6) . . ?
I2 Cu2 I1 99.13(5) . . ?
I2 Cu2 Cu3 65.80(9) . . ?
I2 Cu2 Cu4 62.25(7) . . ?
Cu1 Cu2 I1 64.97(8) . . ?
Cu1 Cu2 I2 117.93(7) . . ?
Cu1 Cu2 Cu3 57.85(6) . . ?
Cu1 Cu2 Cu4 62.17(6) . . ?
Cu3 Cu2 I1 95.97(6) . . ?
Cu3 Cu2 Cu4 49.06(5) . . ?
C1 Cu2 I1 111.4(3) . . ?
C1 Cu2 I2 133.0(3) . . ?
C1 Cu2 Cu1 53.3(3) . . ?
C1 Cu2 Cu3 75.9(3) . . ?
C1 Cu2 Cu4 110.8(3) . . ?
C1 Cu2 N3 94.0(4) . . ?
N3 Cu2 I1 102.4(3) . . ?
N3 Cu2 I2 113.8(3) . . ?
N3 Cu2 Cu1 128.0(3) . . ?
N3 Cu2 Cu3 161.3(3) . . ?
N3 Cu2 Cu4 148.9(3) . . ?
I1 Cu4 I2 99.70(5) . . ?
I1 Cu4 Cu1 64.51(8) . . ?
I1 Cu4 Cu2 62.83(7) . . ?
I2 Cu4 Cu2 51.96(6) . . ?
Cu1 Cu4 I2 96.49(6) . . ?
Cu1 Cu4 Cu2 48.78(5) . . ?
Cu3 Cu4 I1 117.15(6) . . ?
Cu3 Cu4 I2 66.41(8) . . ?
Cu3 Cu4 Cu1 57.59(7) . . ?
Cu3 Cu4 Cu2 61.78(6) . . ?
N6 Cu4 I1 114.6(2) . . ?
N6 Cu4 I2 103.0(3) . . ?
N6 Cu4 Cu1 160.2(3) . . ?
N6 Cu4 Cu3 128.2(2) . . ?
N6 Cu4 Cu2 150.3(2) . . ?
C28 Cu4 I1 130.5(3) . . ?
C28 Cu4 I2 112.5(3) . . ?
C28 Cu4 Cu1 75.1(3) . . ?
C28 Cu4 Cu3 52.6(3) . . ?
C28 Cu4 Cu2 109.6(3) . . ?
C28 Cu4 N6 94.2(4) . . ?
C9 N2 Cu3 122.4(6) . . ?
C9 N2 C10 116.3(8) . . ?
C10 N2 Cu3 121.3(6) . . ?
C36 N5 Cu1 122.6(7) . . ?
C36 N5 C37 117.0(8) . . ?
C37 N5 Cu1 120.2(6) . . ?
C1 N1 C22 122.6(9) . . ?
C8 N1 C1 112.6(8) . . ?
C8 N1 C22 123.7(9) . . ?
Cu1 C1 Cu2 71.4(3) . . ?
N1 C1 Cu1 115.4(7) . . ?
N1 C1 Cu2 108.8(7) . . ?
N1 C1 C2 106.2(9) . . ?
C2 C1 Cu1 125.9(8) . . ?
C2 C1 Cu2 125.6(7) . . ?
C28 N4 C49 122.3(9) . . ?
C35 N4 C28 111.6(8) . . ?
C35 N4 C49 125.5(9) . . ?
C50 N6 Cu4 111.4(7) . . ?
C50 N6 C54 107.7(10) . . ?
C54 N6 Cu4 111.9(8) . . ?
C51 N6 Cu4 106.3(7) . . ?
C51 N6 C50 108.6(9) . . ?
C51 N6 C54 110.8(9) . . ?
N2 C9 H9 115.8 . . ?
N2 C9 C2 128.4(10) . . ?
C2 C9 H9 115.8 . . ?
C23 N3 Cu2 113.9(7) . . ?
C24 N3 Cu2 110.5(7) . . ?
C24 N3 C23 108.6(10) . . ?
C24 N3 C27 108.1(9) . . ?
C27 N3 Cu2 104.1(7) . . ?
C27 N3 C23 111.6(10) . . ?
C1 C2 C3 107.8(9) . . ?
C9 C2 C1 129.8(10) . . ?
C9 C2 C3 122.2(10) . . ?
N5 C36 H36 115.4 . . ?
N5 C36 C29 129.3(11) . . ?
C29 C36 H36 115.4 . . ?
C36 C29 C30 123.0(10) . . ?
C28 C29 C36 128.7(10) . . ?
C28 C29 C30 108.2(10) . . ?
C42 C37 N5 118.2(10) . . ?
C38 C37 N5 118.8(10) . . ?
C38 C37 C42 123.0(11) . . ?
C15 C10 N2 119.2(10) . . ?
C11 C10 N2 118.5(10) . . ?
C11 C10 C15 122.2(10) . . ?
C10 C15 C19 122.2(10) . . ?
C14 C15 C10 116.8(11) . . ?
C14 C15 C19 121.0(10) . . ?
C8 C3 C2 107.0(9) . . ?
C4 C3 C2 133.0(10) . . ?
C4 C3 C8 120.0(9) . . ?
N1 C8 C3 106.4(9) . . ?
C7 C8 N1 132.2(10) . . ?
C7 C8 C3 121.4(10) . . ?
Cu3 C28 Cu4 71.8(4) . . ?
N4 C28 Cu3 115.9(7) . . ?
N4 C28 Cu4 107.1(7) . . ?
N4 C28 C29 105.4(9) . . ?
C29 C28 Cu3 127.6(8) . . ?
C29 C28 Cu4 125.5(8) . . ?
C35 C30 C29 106.7(10) . . ?
C35 C30 C31 119.3(11) . . ?
C31 C30 C29 134.1(11) . . ?
C10 C11 C16 122.8(10) . . ?
C10 C11 C12 117.9(11) . . ?
C12 C11 C16 118.8(11) . . ?
C37 C42 C46 124.9(11) . . ?
C37 C42 C41 114.2(11) . . ?
C41 C42 C46 120.9(11) . . ?
N1 C22 H22A 108.8 . . ?
N1 C22 H22B 108.8 . . ?
N1 C22 C23 114.0(10) . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
N4 C35 C34 130.6(11) . . ?
C30 C35 N4 108.1(10) . . ?
C30 C35 C34 121.2(11) . . ?
N4 C49 H49A 108.7 . . ?
N4 C49 H49B 108.7 . . ?
N4 C49 C50 114.3(10) . . ?
H49A C49 H49B 107.6 . . ?
C50 C49 H49A 108.7 . . ?
C50 C49 H49B 108.7 . . ?
C35 C34 H34 120.7 . . ?
C33 C34 C35 118.7(12) . . ?
C33 C34 H34 120.7 . . ?
C15 C19 H19 107.0 . . ?
C15 C19 C20 112.8(10) . . ?
C21 C19 C15 113.2(10) . . ?
C21 C19 H19 107.0 . . ?
C21 C19 C20 109.4(11) . . ?
C20 C19 H19 107.0 . . ?
C37 C38 C43 122.4(10) . . ?
C39 C38 C37 118.8(12) . . ?
C39 C38 C43 118.8(11) . . ?
C42 C46 H46 107.4 . . ?
C42 C46 C47 113.6(12) . . ?
C42 C46 C48 111.6(11) . . ?
C47 C46 H46 107.4 . . ?
C47 C46 C48 109.1(12) . . ?
C48 C46 H46 107.4 . . ?
C3 C4 H4 121.1 . . ?
C3 C4 C5 117.7(10) . . ?
C5 C4 H4 121.1 . . ?
C34 C33 H33 119.1 . . ?
C34 C33 C32 121.9(12) . . ?
C32 C33 H33 119.1 . . ?
C38 C43 H43 107.2 . . ?
C38 C43 C44 110.2(10) . . ?
C45 C43 C38 112.2(11) . . ?
C45 C43 H43 107.2 . . ?
C45 C43 C44 112.6(12) . . ?
C44 C43 H43 107.2 . . ?
C15 C14 H14 118.8 . . ?
C13 C14 C15 122.4(11) . . ?
C13 C14 H14 118.8 . . ?
C11 C16 H16 107.9 . . ?
C11 C16 C17 109.3(10) . . ?
C18 C16 C11 112.3(10) . . ?
C18 C16 H16 107.9 . . ?
C18 C16 C17 111.3(11) . . ?
C17 C16 H16 107.9 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C7 C6 C5 121.2(10) . . ?
N3 C23 C22 113.4(10) . . ?
N3 C23 H23A 108.9 . . ?
N3 C23 H23B 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C33 C32 H32 119.8 . . ?
C33 C32 C31 120.4(12) . . ?
C31 C32 H32 119.8 . . ?
N6 C50 C49 113.9(10) . . ?
N6 C50 H50A 108.8 . . ?
N6 C50 H50B 108.8 . . ?
C49 C50 H50A 108.8 . . ?
C49 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(12) . . ?
C40 C39 H39 120.0 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(11) . . ?
C6 C5 H5 119.7 . . ?
C30 C31 H31 120.8 . . ?
C32 C31 C30 118.4(12) . . ?
C32 C31 H31 120.8 . . ?
N6 C54 H54A 110.9 . . ?
N6 C54 H54B 110.9 . . ?
N6 C54 C53 104.3(11) . . ?
H54A C54 H54B 108.9 . . ?
C53 C54 H54A 110.9 . . ?
C53 C54 H54B 110.9 . . ?
C8 C7 C6 119.0(11) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(12) . . ?
C13 C12 H12 119.7 . . ?
N3 C24 H24A 109.7 . . ?
N3 C24 H24B 109.7 . . ?
N3 C24 C25 110.0(11) . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 H24A 109.7 . . ?
C25 C24 H24B 109.7 . . ?
C42 C41 H41 118.5 . . ?
C40 C41 C42 123.0(12) . . ?
C40 C41 H41 118.5 . . ?
C14 C13 C12 120.0(11) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 120.9(12) . . ?
C41 C40 H40 119.5 . . ?
N6 C51 H51A 110.4 . . ?
N6 C51 H51B 110.4 . . ?
N6 C51 C52 106.7(10) . . ?
H51A C51 H51B 108.6 . . ?
C52 C51 H51A 110.4 . . ?
C52 C51 H51B 110.4 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C27 H27A 111.4 . . ?
N3 C27 H27B 111.4 . . ?
N3 C27 C26 101.9(11) . . ?
H27A C27 H27B 109.3 . . ?
C26 C27 H27A 111.4 . . ?
C26 C27 H27B 111.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C24 C25 H25A 112.0 . . ?
C24 C25 H25B 112.0 . . ?
H25A C25 H25B 109.7 . . ?
C26 C25 C24 98.7(11) . . ?
C26 C25 H25A 112.0 . . ?
C26 C25 H25B 112.0 . . ?
C54 C53 H53A 110.4 . . ?
C54 C53 H53B 110.4 . . ?
C54 C53 C52 106.6(11) . . ?
H53A C53 H53B 108.6 . . ?
C52 C53 H53A 110.4 . . ?
C52 C53 H53B 110.4 . . ?
C51 C52 C53 101.8(11) . . ?
C51 C52 H52A 111.4 . . ?
C51 C52 H52B 111.4 . . ?
C53 C52 H52A 111.4 . . ?
C53 C52 H52B 111.4 . . ?
H52A C52 H52B 109.3 . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C25 C26 C27 113.1(12) . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.796 0.000 0.500 776.8 134.6 ?
2 0.526 0.500 0.000 776.8 134.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2142863'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-01-18 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;
_audit_creation_date             2019-09-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H68 Br2 Cu4 N6'
_chemical_formula_sum            'C54 H68 Br2 Cu4 N6'
_chemical_formula_weight         1215.12
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   12.8172(7)
_cell_length_b                   20.8740(11)
_cell_length_c                   23.2383(12)
_cell_angle_alpha                90
_cell_angle_beta                 104.3130(10)
_cell_angle_gamma                90
_cell_volume                     6024.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.609
_shelx_estimated_absorpt_T_min   0.582
_exptl_absorpt_coefficient_mu    2.756
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            70071
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         1.330
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7686
_reflns_number_total             13768
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         13768
_refine_ls_number_restraints     1218
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.081
_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)+(0.0551P)²+5.8733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1409
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
C36 \\sim C2 \\sim C9 \\sim C35 \\sim C10 \\sim C30 \\sim C29 \\sim C37 \\sim
C3 \\sim C28 \\sim C8 \\sim C1 \\sim C11 \\sim C15 \\sim C22 \\sim C7 \\sim C42
\\sim C38 \\sim C31 \\sim C49 \\sim C34 \\sim C4 \\sim C46 \\sim C12 \\sim C13
\\sim C19 \\sim C6 \\sim C5 \\sim C43 \\sim C23 \\sim C24 \\sim C16 \\sim C32
\\sim C33 \\sim C41 \\sim C14 \\sim C39 \\sim C51 \\sim C27 \\sim C52 \\sim C25
\\sim C48 \\sim C50 \\sim C40 \\sim C26 \\sim C20 \\sim C54 \\sim C45 \\sim C21
\\sim C44 \\sim C53 \\sim C17 \\sim C18 \\sim C47: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C46(H46), C19(H19), C43(H43), C16(H16)
3.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C49(H49A,H49B), C23(H23A,H23B), C24(H24A,H24B), C51(H51A,
 H51B), C27(H27A,H27B), C52(H52A,H52B), C25(H25A,H25B), C50(H50A,H50B),
 C26(H26A,H26B), C54(H54A,H54B), C53(H53A,H53B)
3.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C9(H9), C7(H7), C31(H31), C34(H34), C4(H4), C12(H12), C13(H13),
 C6(H6), C5(H5), C32(H32), C33(H33), C41(H41), C14(H14), C39(H39), C40(H40)
3.d Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C20(H20A,H20B,H20C), C45(H45A,H45B,H45C), C21(H21A,H21B,
 H21C), C44(H44A,H44B,H44C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C47(H47A,
 H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Br2 Br 0.82562(5) 0.92826(3) 0.68878(2) 0.06353(17) Uani 1 1 d . . . . .
Cu1 Cu 0.62711(5) 0.79115(3) 0.59144(2) 0.04581(16) Uani 1 1 d . . . . .
Cu3 Cu 0.75279(5) 0.80290(3) 0.69342(2) 0.04566(16) Uani 1 1 d . . . . .
Br1 Br 0.54795(5) 0.91450(3) 0.57077(2) 0.07134(19) Uani 1 1 d . . . . .
Cu2 Cu 0.61840(5) 0.88855(3) 0.67445(3) 0.05186(17) Uani 1 1 d . . . . .
Cu4 Cu 0.75695(5) 0.87667(3) 0.59400(3) 0.05118(17) Uani 1 1 d . . . . .
N5 N 0.8705(3) 0.74635(17) 0.68984(14) 0.0382(9) Uani 1 1 d . . . . .
N2 N 0.5142(3) 0.73730(17) 0.60638(15) 0.0393(9) Uani 1 1 d . . . . .
N4 N 0.7475(3) 0.78765(18) 0.50017(16) 0.0474(10) Uani 1 1 d . . . . .
N1 N 0.6315(3) 0.82330(19) 0.78267(16) 0.0481(10) Uani 1 1 d . . . . .
C36 C 0.8944(4) 0.7258(2) 0.6419(2) 0.0457(10) Uani 1 1 d . U . . .
H36 H 0.950936 0.696699 0.647409 0.055 Uiso 1 1 calc R . . . .
C2 C 0.5389(4) 0.7592(2) 0.71210(19) 0.0452(10) Uani 1 1 d . U . . .
C9 C 0.4902(4) 0.7292(2) 0.6569(2) 0.0492(10) Uani 1 1 d . U . . .
H9 H 0.434812 0.700456 0.657110 0.059 Uiso 1 1 calc R . . . .
C35 C 0.8218(4) 0.7499(3) 0.4819(2) 0.0544(10) Uani 1 1 d . U . . .
C10 C 0.4468(4) 0.7043(2) 0.5560(2) 0.0512(10) Uani 1 1 d . U . . .
C30 C 0.8835(4) 0.7194(2) 0.5322(2) 0.0481(10) Uani 1 1 d . U . . .
N3 N 0.5641(4) 0.9495(2) 0.73640(19) 0.0619(12) Uani 1 1 d . . . . .
C29 C 0.8447(4) 0.7423(2) 0.58229(19) 0.0443(10) Uani 1 1 d . U . . .
C37 C 0.9372(4) 0.7227(2) 0.7453(2) 0.0519(11) Uani 1 1 d . U . . .
C3 C 0.5014(4) 0.7485(3) 0.7649(2) 0.0521(11) Uani 1 1 d . U . . .
C28 C 0.7584(4) 0.7849(2) 0.56102(19) 0.0455(10) Uani 1 1 d . U . . .
C8 C 0.5602(4) 0.7908(3) 0.8077(2) 0.0560(11) Uani 1 1 d . U . . .
C1 C 0.6198(4) 0.8064(2) 0.7237(2) 0.0484(10) Uani 1 1 d . U . . .
N6 N 0.8090(5) 0.9192(2) 0.5219(2) 0.0714(14) Uani 1 1 d . . . . .
C11 C 0.3494(4) 0.7321(3) 0.5250(2) 0.0589(12) Uani 1 1 d . U . . .
C15 C 0.4813(4) 0.6465(3) 0.5385(2) 0.0605(12) Uani 1 1 d . U . . .
C22 C 0.6933(4) 0.8795(3) 0.8092(2) 0.0605(12) Uani 1 1 d . U . . .
H22A H 0.756272 0.883548 0.793370 0.073 Uiso 1 1 calc R . . . .
H22B H 0.717995 0.873119 0.851716 0.073 Uiso 1 1 calc R . . . .
C7 C 0.5440(5) 0.7952(3) 0.8652(2) 0.0661(12) Uani 1 1 d . U . . .
H7 H 0.582818 0.823761 0.893164 0.079 Uiso 1 1 calc R . . . .
C42 C 0.9059(5) 0.6667(3) 0.7697(2) 0.0639(12) Uani 1 1 d . U . . .
C38 C 1.0319(4) 0.7559(3) 0.7728(2) 0.0615(12) Uani 1 1 d . U . . .
C31 C 0.9652(4) 0.6774(3) 0.5266(2) 0.0608(12) Uani 1 1 d . U . . .
H31 H 1.006774 0.656029 0.559461 0.073 Uiso 1 1 calc R . . . .
C49 C 0.6808(5) 0.8366(3) 0.4637(2) 0.0660(12) Uani 1 1 d . U . . .
H49A H 0.616961 0.843571 0.478262 0.079 Uiso 1 1 calc R . . . .
H49B H 0.657594 0.821208 0.423192 0.079 Uiso 1 1 calc R . . . .
C34 C 0.8400(5) 0.7416(3) 0.4257(2) 0.0660(12) Uani 1 1 d . U . . .
H34 H 0.799030 0.762775 0.392574 0.079 Uiso 1 1 calc R . . . .
C4 C 0.4268(4) 0.7078(3) 0.7812(2) 0.0622(12) Uani 1 1 d . U . . .
H4 H 0.387931 0.678524 0.754033 0.075 Uiso 1 1 calc R . . . .
C46 C 0.8030(5) 0.6311(3) 0.7411(3) 0.0674(14) Uani 1 1 d . U . . .
H46 H 0.769934 0.652507 0.703513 0.081 Uiso 1 1 calc R . . . .
C12 C 0.2865(5) 0.6990(3) 0.4772(2) 0.0722(14) Uani 1 1 d . U . . .
H12 H 0.220824 0.715938 0.456479 0.087 Uiso 1 1 calc R . . . .
C13 C 0.3196(5) 0.6426(3) 0.4605(3) 0.0764(14) Uani 1 1 d . U . . .
H13 H 0.276353 0.621242 0.428147 0.092 Uiso 1 1 calc R . . . .
C19 C 0.5847(5) 0.6143(3) 0.5722(3) 0.0742(14) Uani 1 1 d . U . . .
H19 H 0.623330 0.644751 0.602058 0.089 Uiso 1 1 calc R . . . .
C6 C 0.4670(5) 0.7547(3) 0.8782(3) 0.0746(14) Uani 1 1 d . U . . .
H6 H 0.452566 0.756956 0.915444 0.090 Uiso 1 1 calc R . . . .
C5 C 0.4115(5) 0.7115(3) 0.8376(3) 0.0740(14) Uani 1 1 d . U . . .
H5 H 0.362533 0.684000 0.848425 0.089 Uiso 1 1 calc R . . . .
C43 C 1.0642(5) 0.8168(3) 0.7475(3) 0.0683(14) Uani 1 1 d . U . . .
H43 H 1.001422 0.831427 0.717022 0.082 Uiso 1 1 calc R . . . .
C23 C 0.6295(5) 0.9410(3) 0.7977(2) 0.0737(13) Uani 1 1 d . U . . .
H23A H 0.582186 0.942806 0.824359 0.088 Uiso 1 1 calc R . . . .
H23B H 0.679250 0.976701 0.807366 0.088 Uiso 1 1 calc R . . . .
C24 C 0.4485(5) 0.9343(3) 0.7299(3) 0.0787(14) Uani 1 1 d . U . . .
H24A H 0.424656 0.949289 0.764005 0.094 Uiso 1 1 calc R . . . .
H24B H 0.436002 0.888539 0.725566 0.094 Uiso 1 1 calc R . . . .
C16 C 0.3137(5) 0.7961(3) 0.5426(3) 0.0757(15) Uani 1 1 d . U . . .
H16 H 0.374135 0.814136 0.572579 0.091 Uiso 1 1 calc R . . . .
C32 C 0.9827(5) 0.6683(3) 0.4704(3) 0.0712(14) Uani 1 1 d . U . . .
H32 H 1.036325 0.640276 0.465612 0.085 Uiso 1 1 calc R . . . .
C33 C 0.9217(5) 0.7003(3) 0.4218(3) 0.0745(14) Uani 1 1 d . U . . .
H33 H 0.936223 0.693853 0.384966 0.089 Uiso 1 1 calc R . . . .
C41 C 0.9722(5) 0.6435(3) 0.8218(3) 0.0819(15) Uani 1 1 d . U . . .
H41 H 0.952849 0.606657 0.839161 0.098 Uiso 1 1 calc R . . . .
C14 C 0.4143(5) 0.6159(3) 0.4894(3) 0.0738(14) Uani 1 1 d . U . . .
H14 H 0.435178 0.576827 0.476513 0.089 Uiso 1 1 calc R . . . .
C39 C 1.0954(5) 0.7293(3) 0.8243(3) 0.0803(15) Uani 1 1 d . U . . .
H39 H 1.159514 0.749326 0.843271 0.096 Uiso 1 1 calc R . . . .
C51 C 0.9225(6) 0.8998(3) 0.5289(3) 0.0803(14) Uani 1 1 d . U . . .
H51A H 0.944489 0.906333 0.492326 0.096 Uiso 1 1 calc R . . . .
H51B H 0.932470 0.854968 0.540086 0.096 Uiso 1 1 calc R . . . .
C27 C 0.5610(6) 1.0182(3) 0.7190(3) 0.0860(16) Uani 1 1 d . U . . .
H27A H 0.625893 1.029919 0.707151 0.103 Uiso 1 1 calc R . . . .
H27B H 0.554479 1.045409 0.751780 0.103 Uiso 1 1 calc R . . . .
C52 C 0.9867(6) 0.9425(4) 0.5781(3) 0.1036(19) Uani 1 1 d . U . . .
H52A H 1.057136 0.952164 0.571849 0.124 Uiso 1 1 calc R . . . .
H52B H 0.995481 0.922651 0.616689 0.124 Uiso 1 1 calc R . . . .
C25 C 0.3898(6) 0.9699(3) 0.6734(3) 0.0946(18) Uani 1 1 d . U . . .
H25A H 0.378286 0.941933 0.639125 0.114 Uiso 1 1 calc R . . . .
H25B H 0.320644 0.985723 0.677218 0.114 Uiso 1 1 calc R . . . .
C48 C 0.7248(5) 0.6336(3) 0.7790(3) 0.0925(19) Uani 1 1 d . U . . .
H48A H 0.755429 0.613084 0.816329 0.139 Uiso 1 1 calc GR . . . .
H48B H 0.659710 0.611998 0.759310 0.139 Uiso 1 1 calc GR . . . .
H48C H 0.708959 0.677532 0.785850 0.139 Uiso 1 1 calc GR . . . .
C50 C 0.7393(6) 0.9002(3) 0.4640(3) 0.0844(14) Uani 1 1 d . U . . .
H50A H 0.782932 0.897675 0.435398 0.101 Uiso 1 1 calc R . . . .
H50B H 0.686069 0.933536 0.450743 0.101 Uiso 1 1 calc R . . . .
C40 C 1.0656(5) 0.6743(3) 0.8477(3) 0.0869(16) Uani 1 1 d . U . . .
H40 H 1.110216 0.657406 0.882195 0.104 Uiso 1 1 calc R . . . .
C26 C 0.4632(6) 1.0250(3) 0.6674(3) 0.0929(18) Uani 1 1 d . U . . .
H26A H 0.483556 1.022388 0.629974 0.112 Uiso 1 1 calc R . . . .
H26B H 0.427731 1.065674 0.669297 0.112 Uiso 1 1 calc R . . . .
C20 C 0.5575(7) 0.5559(4) 0.6050(4) 0.119(3) Uani 1 1 d . U . . .
H20A H 0.517469 0.569108 0.632874 0.178 Uiso 1 1 calc GR . . . .
H20B H 0.622793 0.535203 0.625906 0.178 Uiso 1 1 calc GR . . . .
H20C H 0.514973 0.526476 0.577012 0.178 Uiso 1 1 calc GR . . . .
C54 C 0.8147(7) 0.9903(3) 0.5265(3) 0.0967(17) Uani 1 1 d . U . . .
H54A H 0.753277 1.007283 0.538932 0.116 Uiso 1 1 calc R . . . .
H54B H 0.816870 1.009462 0.488793 0.116 Uiso 1 1 calc R . . . .
C45 C 1.0928(7) 0.8696(3) 0.7928(3) 0.113(2) Uani 1 1 d . U . . .
H45A H 1.033245 0.877297 0.810077 0.170 Uiso 1 1 calc GR . . . .
H45B H 1.108858 0.907950 0.773913 0.170 Uiso 1 1 calc GR . . . .
H45C H 1.154686 0.857134 0.823377 0.170 Uiso 1 1 calc GR . . . .
C21 C 0.6579(6) 0.5975(4) 0.5325(3) 0.109(2) Uani 1 1 d . U . . .
H21A H 0.626586 0.563218 0.506461 0.163 Uiso 1 1 calc GR . . . .
H21B H 0.726724 0.584394 0.556517 0.163 Uiso 1 1 calc GR . . . .
H21C H 0.666812 0.634350 0.509462 0.163 Uiso 1 1 calc GR . . . .
C44 C 1.1543(6) 0.8048(4) 0.7164(4) 0.113(2) Uani 1 1 d . U . . .
H44A H 1.216492 0.788586 0.744630 0.170 Uiso 1 1 calc GR . . . .
H44B H 1.172268 0.844229 0.699945 0.170 Uiso 1 1 calc GR . . . .
H44C H 1.130673 0.774042 0.685213 0.170 Uiso 1 1 calc GR . . . .
C53 C 0.9177(7) 1.0027(3) 0.5727(3) 0.1040(19) Uani 1 1 d . U . . .
H53A H 0.902290 1.012491 0.610602 0.125 Uiso 1 1 calc R . . . .
H53B H 0.955420 1.038838 0.561088 0.125 Uiso 1 1 calc R . . . .
C17 C 0.2202(7) 0.7891(4) 0.5712(4) 0.133(3) Uani 1 1 d . U . . .
H17A H 0.158335 0.773345 0.542466 0.200 Uiso 1 1 calc GR . . . .
H17B H 0.203682 0.830102 0.585587 0.200 Uiso 1 1 calc GR . . . .
H17C H 0.239175 0.759586 0.603805 0.200 Uiso 1 1 calc GR . . . .
C18 C 0.2880(7) 0.8423(4) 0.4913(4) 0.139(3) Uani 1 1 d . U . . .
H18A H 0.347843 0.844607 0.473399 0.209 Uiso 1 1 calc GR . . . .
H18B H 0.274631 0.883996 0.505466 0.209 Uiso 1 1 calc GR . . . .
H18C H 0.225257 0.827895 0.462468 0.209 Uiso 1 1 calc GR . . . .
C47 C 0.8252(6) 0.5622(4) 0.7271(4) 0.124(3) Uani 1 1 d . U . . .
H47A H 0.868500 0.561437 0.698746 0.186 Uiso 1 1 calc GR . . . .
H47B H 0.758295 0.540578 0.710755 0.186 Uiso 1 1 calc GR . . . .
H47C H 0.862869 0.540892 0.762795 0.186 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Br2 Cu3 2.7895(8) . ?
Br2 Cu2 2.7231(9) . ?
Br2 Cu4 2.4139(8) . ?
Cu1 Cu3 2.5266(8) . ?
Cu1 Br1 2.7658(8) . ?
Cu1 Cu2 2.8238(8) . ?
Cu1 Cu4 2.4313(8) . ?
Cu1 N2 1.931(4) . ?
Cu1 C28 1.985(5) . ?
Cu3 Cu2 2.4459(8) . ?
Cu3 Cu4 2.7879(8) . ?
Cu3 N5 1.933(4) . ?
Cu3 C1 2.000(5) . ?
Br1 Cu2 2.4162(8) . ?
Br1 Cu4 2.7159(9) . ?
Cu2 Cu4 2.8899(9) . ?
Cu2 N3 2.161(4) . ?
Cu2 C1 2.060(5) . ?
Cu4 C28 2.065(5) . ?
Cu4 N6 2.144(4) . ?
N5 C36 1.298(5) . ?
N5 C37 1.446(6) . ?
N2 C9 1.295(5) . ?
N2 C10 1.445(6) . ?
N4 C35 1.382(6) . ?
N4 C28 1.387(5) . ?
N4 C49 1.461(6) . ?
N1 C8 1.377(6) . ?
N1 C1 1.386(5) . ?
N1 C22 1.464(6) . ?
C36 H36 0.9300 . ?
C36 C29 1.418(6) . ?
C2 C9 1.427(6) . ?
C2 C3 1.442(6) . ?
C2 C1 1.407(7) . ?
C9 H9 0.9300 . ?
C35 C30 1.392(7) . ?
C35 C34 1.392(7) . ?
C10 C11 1.404(7) . ?
C10 C15 1.380(7) . ?
C30 C29 1.457(6) . ?
C30 C31 1.397(7) . ?
N3 C23 1.474(7) . ?
N3 C24 1.485(7) . ?
N3 C27 1.488(7) . ?
C29 C28 1.409(6) . ?
C37 C42 1.401(7) . ?
C37 C38 1.407(7) . ?
C3 C8 1.401(7) . ?
C3 C4 1.398(7) . ?
C8 C7 1.406(7) . ?
N6 C51 1.479(8) . ?
N6 C50 1.473(7) . ?
N6 C54 1.489(7) . ?
C11 C12 1.386(7) . ?
C11 C16 1.500(8) . ?
C15 C19 1.518(8) . ?
C15 C14 1.403(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.509(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.388(8) . ?
C42 C46 1.516(8) . ?
C42 C41 1.383(7) . ?
C38 C43 1.500(8) . ?
C38 C39 1.386(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.390(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.523(8) . ?
C34 H34 0.9300 . ?
C34 C33 1.375(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(7) . ?
C46 H46 0.9800 . ?
C46 C48 1.490(8) . ?
C46 C47 1.517(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.340(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.354(8) . ?
C19 H19 0.9800 . ?
C19 C20 1.525(9) . ?
C19 C21 1.509(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.370(8) . ?
C5 H5 0.9300 . ?
C43 H43 0.9800 . ?
C43 C45 1.506(8) . ?
C43 C44 1.526(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.533(8) . ?
C16 H16 0.9800 . ?
C16 C17 1.516(10) . ?
C16 C18 1.505(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.378(8) . ?
C33 H33 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.362(8) . ?
C14 H14 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.366(8) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.521(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.511(8) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.523(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.513(9) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C40 H40 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C53 1.505(9) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?

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
Cu2 Br2 Cu3 52.66(2) . . ?
Cu4 Br2 Cu3 64.32(2) . . ?
Cu4 Br2 Cu2 68.16(2) . . ?
Cu3 Cu1 Br1 101.18(3) . . ?
Cu3 Cu1 Cu2 54.06(2) . . ?
Br1 Cu1 Cu2 51.21(2) . . ?
Cu4 Cu1 Cu3 68.40(2) . . ?
Cu4 Cu1 Br1 62.62(3) . . ?
Cu4 Cu1 Cu2 66.23(2) . . ?
N2 Cu1 Cu3 102.73(10) . . ?
N2 Cu1 Br1 108.31(11) . . ?
N2 Cu1 Cu2 97.95(11) . . ?
N2 Cu1 Cu4 164.18(11) . . ?
N2 Cu1 C28 139.95(17) . . ?
C28 Cu1 Cu3 86.57(13) . . ?
C28 Cu1 Br1 107.83(13) . . ?
C28 Cu1 Cu2 118.09(13) . . ?
C28 Cu1 Cu4 54.63(13) . . ?
Cu1 Cu3 Br2 101.34(3) . . ?
Cu1 Cu3 Cu4 54.18(2) . . ?
Cu2 Cu3 Br2 62.27(2) . . ?
Cu2 Cu3 Cu1 69.18(2) . . ?
Cu2 Cu3 Cu4 66.66(2) . . ?
Cu4 Cu3 Br2 51.29(2) . . ?
N5 Cu3 Br2 107.39(11) . . ?
N5 Cu3 Cu1 102.93(10) . . ?
N5 Cu3 Cu2 163.89(11) . . ?
N5 Cu3 Cu4 97.27(10) . . ?
N5 Cu3 C1 141.20(18) . . ?
C1 Cu3 Br2 107.57(14) . . ?
C1 Cu3 Cu1 86.15(13) . . ?
C1 Cu3 Cu2 54.09(14) . . ?
C1 Cu3 Cu4 117.67(14) . . ?
Cu2 Br1 Cu1 65.64(2) . . ?
Cu2 Br1 Cu4 68.25(2) . . ?
Cu4 Br1 Cu1 52.65(2) . . ?
Br2 Cu2 Cu1 95.78(2) . . ?
Br2 Cu2 Cu4 50.83(2) . . ?
Cu1 Cu2 Cu4 50.350(19) . . ?
Cu3 Cu2 Br2 65.06(2) . . ?
Cu3 Cu2 Cu1 56.75(2) . . ?
Cu3 Cu2 Cu4 62.34(2) . . ?
Br1 Cu2 Br2 99.58(3) . . ?
Br1 Cu2 Cu1 63.15(2) . . ?
Br1 Cu2 Cu3 114.61(3) . . ?
Br1 Cu2 Cu4 60.80(2) . . ?
N3 Cu2 Br2 101.79(13) . . ?
N3 Cu2 Cu1 162.27(13) . . ?
N3 Cu2 Cu3 129.69(12) . . ?
N3 Cu2 Br1 115.46(12) . . ?
N3 Cu2 Cu4 146.31(13) . . ?
C1 Cu2 Br2 108.12(14) . . ?
C1 Cu2 Cu1 77.52(12) . . ?
C1 Cu2 Cu3 51.83(13) . . ?
C1 Cu2 Br1 133.70(13) . . ?
C1 Cu2 Cu4 111.45(13) . . ?
C1 Cu2 N3 94.58(18) . . ?
Br2 Cu4 Cu1 116.29(3) . . ?
Br2 Cu4 Cu3 64.39(2) . . ?
Br2 Cu4 Br1 99.84(3) . . ?
Br2 Cu4 Cu2 61.01(2) . . ?
Cu1 Cu4 Cu3 57.42(2) . . ?
Cu1 Cu4 Br1 64.73(3) . . ?
Cu1 Cu4 Cu2 63.42(2) . . ?
Cu3 Cu4 Cu2 50.998(19) . . ?
Br1 Cu4 Cu3 96.05(3) . . ?
Br1 Cu4 Cu2 50.95(2) . . ?
C28 Cu4 Br2 135.87(13) . . ?
C28 Cu4 Cu1 51.60(13) . . ?
C28 Cu4 Cu3 78.41(12) . . ?
C28 Cu4 Br1 107.17(14) . . ?
C28 Cu4 Cu2 112.54(13) . . ?
C28 Cu4 N6 93.45(16) . . ?
N6 Cu4 Br2 114.52(13) . . ?
N6 Cu4 Cu1 128.92(13) . . ?
N6 Cu4 Cu3 161.79(15) . . ?
N6 Cu4 Br1 101.94(15) . . ?
N6 Cu4 Cu2 146.13(14) . . ?
C36 N5 Cu3 126.2(3) . . ?
C36 N5 C37 116.0(4) . . ?
C37 N5 Cu3 117.8(3) . . ?
C9 N2 Cu1 126.6(3) . . ?
C9 N2 C10 116.3(4) . . ?
C10 N2 Cu1 117.1(3) . . ?
C35 N4 C28 112.7(4) . . ?
C35 N4 C49 124.8(4) . . ?
C28 N4 C49 121.1(4) . . ?
C8 N1 C1 111.8(4) . . ?
C8 N1 C22 124.4(4) . . ?
C1 N1 C22 122.3(4) . . ?
N5 C36 H36 116.1 . . ?
N5 C36 C29 127.8(4) . . ?
C29 C36 H36 116.1 . . ?
C9 C2 C3 122.3(5) . . ?
C1 C2 C9 128.2(4) . . ?
C1 C2 C3 109.3(4) . . ?
N2 C9 C2 127.5(5) . . ?
N2 C9 H9 116.3 . . ?
C2 C9 H9 116.3 . . ?
N4 C35 C30 107.2(4) . . ?
N4 C35 C34 130.3(5) . . ?
C30 C35 C34 122.5(5) . . ?
C11 C10 N2 119.8(4) . . ?
C15 C10 N2 118.9(5) . . ?
C15 C10 C11 121.3(5) . . ?
C35 C30 C29 106.6(4) . . ?
C35 C30 C31 119.5(4) . . ?
C31 C30 C29 133.9(5) . . ?
C23 N3 Cu2 111.9(3) . . ?
C23 N3 C24 112.8(5) . . ?
C23 N3 C27 110.4(4) . . ?
C24 N3 Cu2 106.5(3) . . ?
C24 N3 C27 102.6(5) . . ?
C27 N3 Cu2 112.2(4) . . ?
C36 C29 C30 122.8(4) . . ?
C28 C29 C36 128.4(4) . . ?
C28 C29 C30 108.7(4) . . ?
C42 C37 N5 118.7(5) . . ?
C42 C37 C38 121.9(5) . . ?
C38 C37 N5 119.4(5) . . ?
C8 C3 C2 105.8(5) . . ?
C4 C3 C2 135.9(5) . . ?
C4 C3 C8 118.3(5) . . ?
Cu1 C28 Cu4 73.77(16) . . ?
N4 C28 Cu1 118.6(3) . . ?
N4 C28 Cu4 109.4(3) . . ?
N4 C28 C29 104.9(4) . . ?
C29 C28 Cu1 125.3(3) . . ?
C29 C28 Cu4 122.2(3) . . ?
N1 C8 C3 107.9(4) . . ?
N1 C8 C7 129.7(5) . . ?
C3 C8 C7 122.4(5) . . ?
Cu3 C1 Cu2 74.08(17) . . ?
N1 C1 Cu3 117.7(3) . . ?
N1 C1 Cu2 108.7(3) . . ?
N1 C1 C2 105.2(4) . . ?
C2 C1 Cu3 124.0(3) . . ?
C2 C1 Cu2 124.8(3) . . ?
C51 N6 Cu4 106.7(3) . . ?
C51 N6 C54 103.7(5) . . ?
C50 N6 Cu4 111.5(4) . . ?
C50 N6 C51 112.7(5) . . ?
C50 N6 C54 110.0(5) . . ?
C54 N6 Cu4 112.0(4) . . ?
C10 C11 C16 121.3(5) . . ?
C12 C11 C10 118.2(5) . . ?
C12 C11 C16 120.5(5) . . ?
C10 C15 C19 122.5(5) . . ?
C10 C15 C14 117.5(5) . . ?
C14 C15 C19 119.9(5) . . ?
N1 C22 H22A 108.9 . . ?
N1 C22 H22B 108.9 . . ?
N1 C22 C23 113.2(4) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C8 C7 H7 121.7 . . ?
C6 C7 C8 116.5(5) . . ?
C6 C7 H7 121.7 . . ?
C37 C42 C46 122.5(5) . . ?
C41 C42 C37 118.1(6) . . ?
C41 C42 C46 119.4(5) . . ?
C37 C38 C43 121.9(5) . . ?
C39 C38 C37 116.9(5) . . ?
C39 C38 C43 121.2(5) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 C30 118.1(5) . . ?
C32 C31 H31 120.9 . . ?
N4 C49 H49A 109.0 . . ?
N4 C49 H49B 109.0 . . ?
N4 C49 C50 113.0(5) . . ?
H49A C49 H49B 107.8 . . ?
C50 C49 H49A 109.0 . . ?
C50 C49 H49B 109.0 . . ?
C35 C34 H34 121.7 . . ?
C33 C34 C35 116.5(6) . . ?
C33 C34 H34 121.7 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(6) . . ?
C5 C4 H4 120.3 . . ?
C42 C46 H46 107.7 . . ?
C42 C46 C47 111.7(5) . . ?
C48 C46 C42 111.2(5) . . ?
C48 C46 H46 107.7 . . ?
C48 C46 C47 110.5(6) . . ?
C47 C46 H46 107.7 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(6) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.8(6) . . ?
C14 C13 H13 119.1 . . ?
C15 C19 H19 107.6 . . ?
C15 C19 C20 109.5(6) . . ?
C20 C19 H19 107.6 . . ?
C21 C19 C15 112.6(5) . . ?
C21 C19 H19 107.6 . . ?
C21 C19 C20 111.9(6) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 C7 121.8(5) . . ?
C5 C6 H6 119.1 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(6) . . ?
C6 C5 H5 119.3 . . ?
C38 C43 H43 106.9 . . ?
C38 C43 C45 112.8(5) . . ?
C38 C43 C44 111.2(5) . . ?
C45 C43 H43 106.9 . . ?
C45 C43 C44 111.6(6) . . ?
C44 C43 H43 106.9 . . ?
N3 C23 C22 115.3(4) . . ?
N3 C23 H23A 108.5 . . ?
N3 C23 H23B 108.5 . . ?
C22 C23 H23A 108.5 . . ?
C22 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
N3 C24 H24A 110.9 . . ?
N3 C24 H24B 110.9 . . ?
N3 C24 C25 104.5(5) . . ?
H24A C24 H24B 108.9 . . ?
C25 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
C11 C16 H16 107.2 . . ?
C11 C16 C17 111.2(6) . . ?
C11 C16 C18 112.2(6) . . ?
C17 C16 H16 107.2 . . ?
C18 C16 H16 107.2 . . ?
C18 C16 C17 111.5(7) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.9(6) . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 122.5(5) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C42 C41 H41 119.8 . . ?
C40 C41 C42 120.3(6) . . ?
C40 C41 H41 119.8 . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.6(6) . . ?
C13 C14 H14 119.7 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.3(6) . . ?
C40 C39 H39 119.4 . . ?
N6 C51 H51A 110.8 . . ?
N6 C51 H51B 110.8 . . ?
N6 C51 C52 104.9(6) . . ?
H51A C51 H51B 108.8 . . ?
C52 C51 H51A 110.8 . . ?
C52 C51 H51B 110.8 . . ?
N3 C27 H27A 110.7 . . ?
N3 C27 H27B 110.7 . . ?
N3 C27 C26 105.5(5) . . ?
H27A C27 H27B 108.8 . . ?
C26 C27 H27A 110.7 . . ?
C26 C27 H27B 110.7 . . ?
C51 C52 H52A 111.1 . . ?
C51 C52 H52B 111.1 . . ?
C51 C52 C53 103.2(6) . . ?
H52A C52 H52B 109.1 . . ?
C53 C52 H52A 111.1 . . ?
C53 C52 H52B 111.1 . . ?
C24 C25 H25A 110.7 . . ?
C24 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
C26 C25 C24 105.2(6) . . ?
C26 C25 H25A 110.7 . . ?
C26 C25 H25B 110.7 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N6 C50 C49 115.1(5) . . ?
N6 C50 H50A 108.5 . . ?
N6 C50 H50B 108.5 . . ?
C49 C50 H50A 108.5 . . ?
C49 C50 H50B 108.5 . . ?
H50A C50 H50B 107.5 . . ?
C41 C40 C39 121.5(6) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C27 C26 C25 105.6(6) . . ?
C27 C26 H26A 110.6 . . ?
C27 C26 H26B 110.6 . . ?
C25 C26 H26A 110.6 . . ?
C25 C26 H26B 110.6 . . ?
H26A C26 H26B 108.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C54 H54A 111.0 . . ?
N6 C54 H54B 111.0 . . ?
N6 C54 C53 104.0(6) . . ?
H54A C54 H54B 109.0 . . ?
C53 C54 H54A 111.0 . . ?
C53 C54 H54B 111.0 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C52 C53 H53A 110.1 . . ?
C52 C53 H53B 110.1 . . ?
C54 C53 C52 107.8(6) . . ?
C54 C53 H53A 110.1 . . ?
C54 C53 H53B 110.1 . . ?
H53A C53 H53B 108.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 678.1 63.5 ?
2 0.000 0.500 0.500 678.1 63.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_210514b
_database_code_depnum_ccdc_archive 'CCDC 2142865'
loop_
_audit_author_name
_audit_author_address
'ZeMing Huang'
;Anhui Normal University
China
;
_audit_update_record             
;
2022-01-18 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;
_audit_creation_date             2021-12-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H72 Cl2 Cu4 N6, 0.825[C4H8O]'
_chemical_formula_sum            'C56 H72 Cl2 Cu4 N6'
_chemical_formula_weight         1154.25
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   22.1754(12)
_cell_length_b                   12.3278(7)
_cell_length_c                   44.251(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.2010(10)
_cell_angle_gamma                90
_cell_volume                     11823.9(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      24.41
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.757
_shelx_estimated_absorpt_T_min   0.727
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3221
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1182 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.4320.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            136059
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         1.136
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15891
_reflns_number_total             26767
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1241
_refine_ls_number_reflns         26767
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.019
_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)+(0.0456P)²+2.9351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1152
_refine_special_details          ?
_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.a Ternary CH refined with riding coordinates:
 C23(H23), C26(H26), C51(H51), C54(H54), C79(H79), C82(H82), C107(H107),
 C110(H110)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
  C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C65(H65A,
 H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B),
 C70(H70A,H70B), C71(H71A,H71B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B),
  C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C19(H19), C20(H20), C21(H21),
 C32(H32), C33(H33), C34(H34), C35(H35), C44(H44), C47(H47), C48(H48), C49(H49),
  C60(H60), C61(H61), C62(H62), C63(H63), C72(H72), C75(H75), C76(H76),
 C77(H77), C88(H88), C89(H89), C90(H90), C91(H91), C100(H100), C103(H103),
 C104(H104), C105(H105)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C56(H56A,
 H56B,H56C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C),
 C84(H84A,H84B,H84C), C108(H10C,H10D,H10E), C109(H10F,H10G,H10H), C111(H11C,
 H11D,H11E), C112(H11F,H11G,H11H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.75128(2) 0.23085(4) 0.34990(2) 0.06478(14) Uani 1 1 d . . . . .
Cu2 Cu 0.85552(2) 0.23184(4) 0.33795(2) 0.05743(13) Uani 1 1 d . . . . .
Cu3 Cu 0.87305(2) 0.08604(4) 0.39149(2) 0.05285(12) Uani 1 1 d . . . . .
Cu4 Cu 0.85797(2) 0.28063(3) 0.39436(2) 0.04312(11) Uani 1 1 d . . . . .
Cl1 Cl 0.75763(4) 0.23437(9) 0.40140(2) 0.0646(3) Uani 1 1 d . . . . .
Cl2 Cl 0.82524(5) 0.03535(9) 0.34382(3) 0.0723(3) Uani 1 1 d . . . . .
N1 N 0.75833(14) 0.3648(3) 0.29982(7) 0.0674(9) Uani 1 1 d . . . . .
N2 N 0.66986(14) 0.1857(3) 0.31650(9) 0.0746(10) Uani 1 1 d . . . . .
N3 N 0.86592(11) 0.4397(2) 0.39348(6) 0.0382(6) Uani 1 1 d . . . . .
N4 N 0.96415(13) 0.1988(2) 0.43599(6) 0.0447(7) Uani 1 1 d . . . . .
N5 N 0.88168(17) -0.0106(3) 0.43296(8) 0.0694(9) Uani 1 1 d . . . . .
N6 N 0.94074(12) 0.2056(2) 0.33464(6) 0.0426(7) Uani 1 1 d . . . . .
C1 C 0.79572(15) 0.3527(3) 0.32934(8) 0.0528(9) Uani 1 1 d . . . . .
C2 C 0.80399(15) 0.4588(3) 0.34124(8) 0.0476(9) Uani 1 1 d . . . . .
C3 C 0.77143(16) 0.5347(4) 0.31845(9) 0.0606(11) Uani 1 1 d . . . . .
C4 C 0.7638(2) 0.6468(4) 0.31717(11) 0.0807(14) Uani 1 1 d . . . . .
H4 H 0.784071 0.690808 0.333204 0.097 Uiso 1 1 calc R U . . .
C5 C 0.7252(3) 0.6911(5) 0.29130(14) 0.105(2) Uani 1 1 d . . . . .
H5 H 0.718680 0.765620 0.290349 0.126 Uiso 1 1 calc R U . . .
C6 C 0.6965(3) 0.6273(7) 0.26710(15) 0.118(3) Uani 1 1 d . . . . .
H6 H 0.670929 0.660110 0.250227 0.142 Uiso 1 1 calc R U . . .
C7 C 0.7042(2) 0.5175(6) 0.26687(11) 0.1020(19) Uani 1 1 d . . . . .
H7 H 0.684972 0.475287 0.250178 0.122 Uiso 1 1 calc R U . . .
C8 C 0.74250(17) 0.4714(4) 0.29313(9) 0.0698(12) Uani 1 1 d . . . . .
C9 C 0.7294(2) 0.2754(5) 0.28089(10) 0.0944(16) Uani 1 1 d . . . . .
H9A H 0.755436 0.211543 0.284978 0.113 Uiso 1 1 calc R U . . .
H9B H 0.724578 0.293859 0.259204 0.113 Uiso 1 1 calc R U . . .
C10 C 0.6660(2) 0.2511(5) 0.28813(13) 0.1070(19) Uani 1 1 d . . . . .
H10A H 0.645472 0.319091 0.290452 0.128 Uiso 1 1 calc R U . . .
H10B H 0.641096 0.212517 0.270803 0.128 Uiso 1 1 calc R U . . .
C11 C 0.6717(2) 0.0692(5) 0.30872(15) 0.112(2) Uani 1 1 d . . . . .
H11A H 0.709380 0.054200 0.301651 0.135 Uiso 1 1 calc R U . . .
H11B H 0.637166 0.052556 0.291904 0.135 Uiso 1 1 calc R U . . .
C12 C 0.6689(3) -0.0022(5) 0.33555(19) 0.132(3) Uani 1 1 d . . . . .
H12A H 0.704240 0.012296 0.352137 0.159 Uiso 1 1 calc R U . . .
H12B H 0.671012 -0.077498 0.329460 0.159 Uiso 1 1 calc R U . . .
C13 C 0.6111(2) 0.0157(5) 0.34695(17) 0.137(3) Uani 1 1 d . . . . .
H13A H 0.611778 -0.027352 0.365364 0.164 Uiso 1 1 calc R U . . .
H13B H 0.575679 -0.006251 0.331279 0.164 Uiso 1 1 calc R U . . .
C14 C 0.6062(2) 0.1350(5) 0.35430(16) 0.114(2) Uani 1 1 d . . . . .
H14A H 0.566931 0.148318 0.360027 0.137 Uiso 1 1 calc R U . . .
H14B H 0.638726 0.153922 0.371827 0.137 Uiso 1 1 calc R U . . .
C15 C 0.61105(19) 0.2055(5) 0.32743(13) 0.0975(17) Uani 1 1 d . . . . .
H15A H 0.609324 0.281000 0.333366 0.117 Uiso 1 1 calc R U . . .
H15B H 0.576157 0.191580 0.310569 0.117 Uiso 1 1 calc R U . . .
C16 C 0.83875(15) 0.4962(3) 0.37004(8) 0.0456(8) Uani 1 1 d . . . . .
H16 H 0.842386 0.571061 0.372268 0.055 Uiso 1 1 calc R U . . .
C17 C 0.90436(15) 0.4976(3) 0.41873(8) 0.0440(8) Uani 1 1 d . . . . .
C18 C 0.88574(18) 0.5059(3) 0.44698(9) 0.0572(10) Uani 1 1 d . . . . .
C19 C 0.9238(2) 0.5610(4) 0.47087(10) 0.0828(14) Uani 1 1 d . . . . .
H19 H 0.912112 0.567912 0.489756 0.099 Uiso 1 1 calc R U . . .
C20 C 0.9778(3) 0.6052(4) 0.46726(13) 0.0970(17) Uani 1 1 d . . . . .
H20 H 1.002500 0.642430 0.483582 0.116 Uiso 1 1 calc R U . . .
C21 C 0.9961(2) 0.5956(4) 0.44010(13) 0.0855(15) Uani 1 1 d . . . . .
H21 H 1.033355 0.626370 0.438150 0.103 Uiso 1 1 calc R U . . .
C22 C 0.96046(17) 0.5404(3) 0.41480(10) 0.0596(10) Uani 1 1 d . . . . .
C23 C 0.8254(2) 0.4597(3) 0.45112(9) 0.0734(13) Uani 1 1 d . . . . .
H23 H 0.812908 0.404333 0.435120 0.088 Uiso 1 1 calc R U . . .
C24 C 0.7748(2) 0.5447(5) 0.44662(14) 0.123(2) Uani 1 1 d . . . . .
H24A H 0.787960 0.604898 0.460192 0.184 Uiso 1 1 calc R U . . .
H24B H 0.738089 0.513738 0.451250 0.184 Uiso 1 1 calc R U . . .
H24C H 0.766378 0.569433 0.425570 0.184 Uiso 1 1 calc R U . . .
C25 C 0.8284(3) 0.4057(5) 0.48196(13) 0.126(2) Uani 1 1 d . . . . .
H25A H 0.861854 0.354578 0.485747 0.188 Uiso 1 1 calc R U . . .
H25B H 0.790339 0.368454 0.481798 0.188 Uiso 1 1 calc R U . . .
H25C H 0.835052 0.459581 0.497975 0.188 Uiso 1 1 calc R U . . .
C26 C 0.98339(18) 0.5311(4) 0.38506(11) 0.0743(12) Uani 1 1 d . . . . .
H26 H 0.959221 0.474616 0.372386 0.089 Uiso 1 1 calc R U . . .
C27 C 0.9747(2) 0.6371(5) 0.36653(13) 0.1138(19) Uani 1 1 d . . . . .
H27A H 0.931598 0.655048 0.361224 0.171 Uiso 1 1 calc R U . . .
H27B H 0.990123 0.628316 0.347984 0.171 Uiso 1 1 calc R U . . .
H27C H 0.996847 0.694419 0.378780 0.171 Uiso 1 1 calc R U . . .
C28 C 1.05162(19) 0.4976(4) 0.39113(14) 0.1042(18) Uani 1 1 d . . . . .
H28A H 1.076967 0.557972 0.399628 0.156 Uiso 1 1 calc R U . . .
H28B H 1.062042 0.475634 0.372058 0.156 Uiso 1 1 calc R U . . .
H28C H 1.058494 0.438280 0.405501 0.156 Uiso 1 1 calc R U . . .
C29 C 0.93810(14) 0.1986(3) 0.40434(7) 0.0386(7) Uani 1 1 d . . . . .
C30 C 0.98873(14) 0.2082(3) 0.38953(7) 0.0393(8) Uani 1 1 d . . . . .
C31 C 1.04489(15) 0.2136(3) 0.41303(7) 0.0444(8) Uani 1 1 d . . . . .
C32 C 1.10757(17) 0.2253(3) 0.41251(9) 0.0627(11) Uani 1 1 d . . . . .
H32 H 1.120167 0.228813 0.393778 0.075 Uiso 1 1 calc R U . . .
C33 C 1.15016(19) 0.2314(4) 0.43992(10) 0.0773(13) Uani 1 1 d . . . . .
H33 H 1.191681 0.240314 0.439646 0.093 Uiso 1 1 calc R U . . .
C34 C 1.1322(2) 0.2245(4) 0.46792(10) 0.0780(13) Uani 1 1 d . . . . .
H34 H 1.162018 0.228159 0.486156 0.094 Uiso 1 1 calc R U . . .
C35 C 1.07130(19) 0.2124(3) 0.46944(9) 0.0649(11) Uani 1 1 d . . . . .
H35 H 1.059370 0.207404 0.488318 0.078 Uiso 1 1 calc R U . . .
C36 C 1.02819(16) 0.2080(3) 0.44157(8) 0.0470(8) Uani 1 1 d . . . . .
C37 C 0.93072(19) 0.1586(3) 0.45864(8) 0.0597(10) Uani 1 1 d . . . . .
H37A H 0.888988 0.186979 0.454019 0.072 Uiso 1 1 calc R U . . .
H37B H 0.950761 0.183643 0.479079 0.072 Uiso 1 1 calc R U . . .
C38 C 0.9287(2) 0.0353(3) 0.45832(10) 0.0767(13) Uani 1 1 d . . . . .
H38A H 0.968882 0.008051 0.456641 0.092 Uiso 1 1 calc R U . . .
H38B H 0.920615 0.010205 0.477858 0.092 Uiso 1 1 calc R U . . .
C39 C 0.8995(3) -0.1258(4) 0.42824(14) 0.117(2) Uani 1 1 d . . . . .
H39A H 0.905876 -0.164354 0.447770 0.141 Uiso 1 1 calc R U . . .
H39B H 0.938035 -0.126808 0.421163 0.141 Uiso 1 1 calc R U . . .
C40 C 0.8499(4) -0.1829(5) 0.40469(18) 0.146(3) Uani 1 1 d . . . . .
H40A H 0.848247 -0.151017 0.384491 0.175 Uiso 1 1 calc R U . . .
H40B H 0.861008 -0.258690 0.403607 0.175 Uiso 1 1 calc R U . . .
C41 C 0.7868(4) -0.1756(6) 0.4123(2) 0.184(4) Uani 1 1 d . . . . .
H41A H 0.756155 -0.204339 0.395248 0.221 Uiso 1 1 calc R U . . .
H41B H 0.785938 -0.218965 0.430501 0.221 Uiso 1 1 calc R U . . .
C42 C 0.7718(3) -0.0614(5) 0.41810(15) 0.126(2) Uani 1 1 d . . . . .
H42A H 0.733004 -0.058847 0.424925 0.151 Uiso 1 1 calc R U . . .
H42B H 0.766827 -0.020471 0.399021 0.151 Uiso 1 1 calc R U . . .
C43 C 0.8211(2) -0.0110(4) 0.44200(12) 0.0957(16) Uani 1 1 d . . . . .
H43A H 0.809500 0.062997 0.445542 0.115 Uiso 1 1 calc R U . . .
H43B H 0.824784 -0.050550 0.461259 0.115 Uiso 1 1 calc R U . . .
C44 C 0.98802(15) 0.2030(3) 0.35742(7) 0.0422(8) Uani 1 1 d . . . . .
H44 H 1.026288 0.196923 0.352126 0.051 Uiso 1 1 calc R U . . .
C45 C 0.95275(14) 0.1814(3) 0.30457(7) 0.0436(8) Uani 1 1 d . . . . .
C46 C 0.95199(16) 0.2668(3) 0.28349(8) 0.0571(10) Uani 1 1 d . . . . .
C47 C 0.96204(19) 0.2417(4) 0.25441(9) 0.0759(13) Uani 1 1 d . . . . .
H47 H 0.962381 0.297446 0.240284 0.091 Uiso 1 1 calc R U . . .
C48 C 0.97142(19) 0.1379(5) 0.24589(10) 0.0795(14) Uani 1 1 d . . . . .
H48 H 0.977442 0.123112 0.226132 0.095 Uiso 1 1 calc R U . . .
C49 C 0.97190(18) 0.0558(4) 0.26672(10) 0.0701(12) Uani 1 1 d . . . . .
H49 H 0.978597 -0.014895 0.260841 0.084 Uiso 1 1 calc R U . . .
C50 C 0.96271(15) 0.0746(3) 0.29635(8) 0.0548(10) Uani 1 1 d . . . . .
C51 C 0.9461(2) 0.3831(4) 0.29316(10) 0.0801(14) Uani 1 1 d . . . . .
H51 H 0.931759 0.381923 0.312643 0.096 Uiso 1 1 calc R U . . .
C52 C 0.9005(3) 0.4480(5) 0.27044(15) 0.157(3) Uani 1 1 d . . . . .
H52A H 0.912055 0.447539 0.250736 0.236 Uiso 1 1 calc R U . . .
H52B H 0.899938 0.521362 0.277681 0.236 Uiso 1 1 calc R U . . .
H52C H 0.860130 0.416782 0.268362 0.236 Uiso 1 1 calc R U . . .
C53 C 1.0095(3) 0.4380(5) 0.29958(17) 0.156(3) Uani 1 1 d . . . . .
H53A H 1.035791 0.403953 0.317033 0.234 Uiso 1 1 calc R U . . .
H53B H 1.004936 0.513442 0.303954 0.234 Uiso 1 1 calc R U . . .
H53C H 1.027563 0.430931 0.281777 0.234 Uiso 1 1 calc R U . . .
C54 C 0.96521(18) -0.0200(3) 0.31856(9) 0.0663(11) Uani 1 1 d . . . . .
H54 H 0.949607 0.006057 0.336382 0.080 Uiso 1 1 calc R U . . .
C55 C 1.0319(2) -0.0573(4) 0.33055(12) 0.1052(18) Uani 1 1 d . . . . .
H55A H 1.048536 -0.083645 0.313608 0.158 Uiso 1 1 calc R U . . .
H55B H 1.032681 -0.114205 0.345429 0.158 Uiso 1 1 calc R U . . .
H55C H 1.056212 0.002755 0.340142 0.158 Uiso 1 1 calc R U . . .
C56 C 0.9246(2) -0.1156(4) 0.30464(11) 0.0899(15) Uani 1 1 d . . . . .
H56A H 0.882708 -0.091473 0.298040 0.135 Uiso 1 1 calc R U . . .
H56B H 0.926550 -0.171434 0.319937 0.135 Uiso 1 1 calc R U . . .
H56C H 0.939048 -0.143747 0.287230 0.135 Uiso 1 1 calc R U . . .
Cu5 Cu 0.34260(2) 0.54704(3) 0.34825(2) 0.04396(11) Uani 1 1 d . . . . .
Cu6 Cu 0.39228(2) 0.38869(3) 0.33063(2) 0.04701(11) Uani 1 1 d . . . . .
Cu7 Cu 0.39392(2) 0.41802(3) 0.39099(2) 0.04211(11) Uani 1 1 d . . . . .
Cu8 Cu 0.48047(2) 0.50587(4) 0.37371(2) 0.05115(12) Uani 1 1 d . . . . .
Cl3 Cl 0.45296(5) 0.27889(8) 0.36638(2) 0.0632(3) Uani 1 1 d . . . . .
Cl4 Cl 0.45233(4) 0.55620(8) 0.32327(2) 0.0586(2) Uani 1 1 d . . . . .
N7 N 0.27106(12) 0.4151(2) 0.29805(6) 0.0411(6) Uani 1 1 d . . . . .
N8 N 0.38317(12) 0.3217(2) 0.28528(6) 0.0435(7) Uani 1 1 d . . . . .
N9 N 0.31846(11) 0.3502(2) 0.39779(5) 0.0352(6) Uani 1 1 d . . . . .
N10 N 0.48743(11) 0.5176(2) 0.43799(6) 0.0394(6) Uani 1 1 d . . . . .
N11 N 0.57663(13) 0.5116(2) 0.39769(7) 0.0562(8) Uani 1 1 d . . . . .
N12 N 0.34946(11) 0.6869(2) 0.36729(6) 0.0354(6) Uani 1 1 d . . . . .
C57 C 0.29900(14) 0.4176(2) 0.32918(7) 0.0367(7) Uani 1 1 d . . . . .
C58 C 0.26371(13) 0.3484(3) 0.34395(7) 0.0377(7) Uani 1 1 d . . . . .
C59 C 0.21464(14) 0.3021(3) 0.32080(7) 0.0435(8) Uani 1 1 d . . . . .
C60 C 0.16785(16) 0.2262(3) 0.32154(9) 0.0609(11) Uani 1 1 d . . . . .
H60 H 0.162194 0.197745 0.340209 0.073 Uiso 1 1 calc R U . . .
C61 C 0.13014(18) 0.1946(4) 0.29374(10) 0.0738(12) Uani 1 1 d . . . . .
H61 H 0.098900 0.144339 0.293829 0.089 Uiso 1 1 calc R U . . .
C62 C 0.13840(18) 0.2368(4) 0.26583(9) 0.0724(12) Uani 1 1 d . . . . .
H62 H 0.112685 0.213686 0.247562 0.087 Uiso 1 1 calc R U . . .
C63 C 0.18328(17) 0.3116(3) 0.26444(8) 0.0581(10) Uani 1 1 d . . . . .
H63 H 0.188509 0.339331 0.245623 0.070 Uiso 1 1 calc R U . . .
C64 C 0.22101(15) 0.3447(3) 0.29232(7) 0.0447(8) Uani 1 1 d . . . . .
C65 C 0.29919(16) 0.4629(3) 0.27432(8) 0.0492(9) Uani 1 1 d . . . . .
H65A H 0.324137 0.524483 0.283021 0.059 Uiso 1 1 calc R U . . .
H65B H 0.266922 0.489368 0.257625 0.059 Uiso 1 1 calc R U . . .
C66 C 0.33973(17) 0.3824(3) 0.26118(8) 0.0533(9) Uani 1 1 d . . . . .
H66A H 0.313329 0.331089 0.247940 0.064 Uiso 1 1 calc R U . . .
H66B H 0.363091 0.421696 0.248500 0.064 Uiso 1 1 calc R U . . .
C67 C 0.36159(18) 0.2085(3) 0.28838(8) 0.0559(10) Uani 1 1 d . . . . .
H67A H 0.319242 0.210658 0.290965 0.067 Uiso 1 1 calc R U . . .
H67B H 0.386481 0.176429 0.306893 0.067 Uiso 1 1 calc R U . . .
C68 C 0.3650(2) 0.1370(3) 0.26102(9) 0.0724(12) Uani 1 1 d . . . . .
H68A H 0.353418 0.063568 0.265230 0.087 Uiso 1 1 calc R U . . .
H68B H 0.335744 0.162936 0.242963 0.087 Uiso 1 1 calc R U . . .
C69 C 0.4286(2) 0.1364(4) 0.25429(10) 0.0865(15) Uani 1 1 d . . . . .
H69A H 0.428121 0.096064 0.235425 0.104 Uiso 1 1 calc R U . . .
H69B H 0.456823 0.100306 0.271009 0.104 Uiso 1 1 calc R U . . .
C70 C 0.4513(2) 0.2508(4) 0.25074(10) 0.0776(13) Uani 1 1 d . . . . .
H70A H 0.493785 0.248616 0.248442 0.093 Uiso 1 1 calc R U . . .
H70B H 0.426579 0.283689 0.232312 0.093 Uiso 1 1 calc R U . . .
C71 C 0.44670(17) 0.3181(3) 0.27875(9) 0.0595(10) Uani 1 1 d . . . . .
H71A H 0.474845 0.288681 0.296679 0.071 Uiso 1 1 calc R U . . .
H71B H 0.459840 0.391540 0.275655 0.071 Uiso 1 1 calc R U . . .
C72 C 0.27198(14) 0.3247(3) 0.37605(7) 0.0398(8) Uani 1 1 d . . . . .
H72 H 0.240299 0.286467 0.382049 0.048 Uiso 1 1 calc R U . . .
C73 C 0.31484(13) 0.3166(3) 0.42855(7) 0.0363(7) Uani 1 1 d . . . . .
C74 C 0.32569(15) 0.2076(3) 0.43718(7) 0.0456(8) Uani 1 1 d . . . . .
C75 C 0.31990(16) 0.1779(3) 0.46672(8) 0.0550(10) Uani 1 1 d . . . . .
H75 H 0.325719 0.105735 0.472727 0.066 Uiso 1 1 calc R U . . .
C76 C 0.30584(17) 0.2522(4) 0.48727(8) 0.0605(11) Uani 1 1 d . . . . .
H76 H 0.302280 0.230209 0.506922 0.073 Uiso 1 1 calc R U . . .
C77 C 0.29709(16) 0.3586(3) 0.47882(8) 0.0548(9) Uani 1 1 d . . . . .
H77 H 0.288080 0.408611 0.492969 0.066 Uiso 1 1 calc R U . . .
C78 C 0.30137(14) 0.3936(3) 0.44951(7) 0.0427(8) Uani 1 1 d . . . . .
C79 C 0.34569(19) 0.1241(3) 0.41604(9) 0.0620(11) Uani 1 1 d . . . . .
H79 H 0.348896 0.161140 0.396839 0.074 Uiso 1 1 calc R U . . .
C80 C 0.2994(3) 0.0338(4) 0.40771(13) 0.125(2) Uani 1 1 d . . . . .
H80A H 0.296028 -0.005178 0.426070 0.187 Uiso 1 1 calc R U . . .
H80B H 0.312686 -0.014804 0.393464 0.187 Uiso 1 1 calc R U . . .
H80C H 0.259919 0.063721 0.398291 0.187 Uiso 1 1 calc R U . . .
C81 C 0.4094(3) 0.0812(4) 0.43077(12) 0.114(2) Uani 1 1 d . . . . .
H81A H 0.439236 0.138235 0.431802 0.171 Uiso 1 1 calc R U . . .
H81B H 0.419846 0.022518 0.418541 0.171 Uiso 1 1 calc R U . . .
H81C H 0.409401 0.055591 0.451257 0.171 Uiso 1 1 calc R U . . .
C82 C 0.28677(17) 0.5099(3) 0.43964(9) 0.0554(9) Uani 1 1 d . . . . .
H82 H 0.304545 0.523782 0.421529 0.066 Uiso 1 1 calc R U . . .
C83 C 0.3142(2) 0.5929(3) 0.46451(11) 0.0824(14) Uani 1 1 d . . . . .
H83A H 0.294477 0.586105 0.481746 0.124 Uiso 1 1 calc R U . . .
H83B H 0.307727 0.664790 0.456086 0.124 Uiso 1 1 calc R U . . .
H83C H 0.357671 0.579974 0.471291 0.124 Uiso 1 1 calc R U . . .
C84 C 0.21691(19) 0.5239(4) 0.42970(12) 0.0906(15) Uani 1 1 d . . . . .
H84A H 0.201616 0.480004 0.411803 0.136 Uiso 1 1 calc R U . . .
H84B H 0.207463 0.598717 0.424796 0.136 Uiso 1 1 calc R U . . .
H84C H 0.197753 0.501905 0.446240 0.136 Uiso 1 1 calc R U . . .
C85 C 0.44420(13) 0.5417(3) 0.41138(7) 0.0362(7) Uani 1 1 d . . . . .
C86 C 0.42300(13) 0.6474(3) 0.41573(7) 0.0357(7) Uani 1 1 d . . . . .
C87 C 0.45533(14) 0.6860(3) 0.44553(7) 0.0391(7) Uani 1 1 d . . . . .
C88 C 0.45420(18) 0.7817(3) 0.46228(8) 0.0575(10) Uani 1 1 d . . . . .
H88 H 0.427376 0.837743 0.454362 0.069 Uiso 1 1 calc R U . . .
C89 C 0.4937(2) 0.7917(4) 0.49087(9) 0.0695(12) Uani 1 1 d . . . . .
H89 H 0.493509 0.855427 0.502110 0.083 Uiso 1 1 calc R U . . .
C90 C 0.53320(19) 0.7095(4) 0.50294(9) 0.0674(11) Uani 1 1 d . . . . .
H90 H 0.559257 0.719086 0.522183 0.081 Uiso 1 1 calc R U . . .
C91 C 0.53540(16) 0.6142(3) 0.48756(8) 0.0552(10) Uani 1 1 d . . . . .
H91 H 0.562279 0.558725 0.495870 0.066 Uiso 1 1 calc R U . . .
C92 C 0.49544(14) 0.6037(3) 0.45877(8) 0.0435(8) Uani 1 1 d . . . . .
C93 C 0.52981(15) 0.4271(3) 0.43968(9) 0.0540(9) Uani 1 1 d . . . . .
H93A H 0.508835 0.367433 0.427547 0.065 Uiso 1 1 calc R U . . .
H93B H 0.541658 0.403036 0.460982 0.065 Uiso 1 1 calc R U . . .
C94 C 0.58748(17) 0.4552(4) 0.42804(10) 0.0731(12) Uani 1 1 d . . . . .
H94A H 0.613520 0.500846 0.443301 0.088 Uiso 1 1 calc R U . . .
H94B H 0.610023 0.388759 0.426444 0.088 Uiso 1 1 calc R U . . .
C95 C 0.59269(18) 0.6271(3) 0.40327(10) 0.0704(12) Uani 1 1 d . . . . .
H95A H 0.633823 0.632414 0.416136 0.084 Uiso 1 1 calc R U . . .
H95B H 0.564146 0.659920 0.414432 0.084 Uiso 1 1 calc R U . . .
C96 C 0.5907(2) 0.6878(4) 0.37423(12) 0.0894(15) Uani 1 1 d . . . . .
H96A H 0.602073 0.762689 0.379187 0.107 Uiso 1 1 calc R U . . .
H96B H 0.548767 0.687185 0.362093 0.107 Uiso 1 1 calc R U . . .
C97 C 0.6331(3) 0.6411(5) 0.35524(14) 0.115(2) Uani 1 1 d . . . . .
H97A H 0.675663 0.651376 0.365853 0.138 Uiso 1 1 calc R U . . .
H97B H 0.626874 0.677920 0.335451 0.138 Uiso 1 1 calc R U . . .
C98 C 0.6194(2) 0.5197(5) 0.35023(13) 0.1012(18) Uani 1 1 d . . . . .
H98A H 0.579279 0.510681 0.336587 0.121 Uiso 1 1 calc R U . . .
H98B H 0.650012 0.487453 0.340266 0.121 Uiso 1 1 calc R U . . .
C99 C 0.6199(2) 0.4628(4) 0.37959(12) 0.0852(15) Uani 1 1 d . . . . .
H99A H 0.661463 0.464280 0.392125 0.102 Uiso 1 1 calc R U . . .
H99B H 0.608689 0.387516 0.375194 0.102 Uiso 1 1 calc R U . . .
C100 C 0.38120(14) 0.7118(3) 0.39449(7) 0.0389(7) Uani 1 1 d . . . . .
H100 H 0.375723 0.782196 0.401000 0.047 Uiso 1 1 calc R U . . .
C101 C 0.31928(15) 0.7770(3) 0.34906(7) 0.0401(8) Uani 1 1 d . . . . .
C102 C 0.25508(16) 0.7847(3) 0.34290(8) 0.0477(9) Uani 1 1 d . . . . .
C103 C 0.22799(19) 0.8747(3) 0.32625(9) 0.0659(11) Uani 1 1 d . . . . .
H103 H 0.185265 0.881633 0.321709 0.079 Uiso 1 1 calc R U . . .
C104 C 0.2634(2) 0.9527(3) 0.31653(9) 0.0719(12) Uani 1 1 d . . . . .
H104 H 0.244546 1.012650 0.305721 0.086 Uiso 1 1 calc R U . . .
C105 C 0.3261(2) 0.9433(3) 0.32256(9) 0.0664(11) Uani 1 1 d . . . . .
H105 H 0.349463 0.997477 0.315940 0.080 Uiso 1 1 calc R U . . .
C106 C 0.35579(16) 0.8540(3) 0.33844(8) 0.0473(8) Uani 1 1 d . . . . .
C107 C 0.21509(16) 0.7010(3) 0.35440(9) 0.0598(10) Uani 1 1 d . . . . .
H107 H 0.242527 0.649249 0.367403 0.072 Uiso 1 1 calc R U . . .
C108 C 0.1752(2) 0.7552(4) 0.37449(13) 0.1084(19) Uani 1 1 d . . . . .
H10C H 0.201011 0.797721 0.390298 0.163 Uiso 1 1 calc R U . . .
H10D H 0.154492 0.700490 0.383903 0.163 Uiso 1 1 calc R U . . .
H10E H 0.145274 0.801384 0.361841 0.163 Uiso 1 1 calc R U . . .
C109 C 0.1751(2) 0.6382(4) 0.32832(12) 0.1102(19) Uani 1 1 d . . . . .
H10F H 0.146540 0.686680 0.315687 0.165 Uiso 1 1 calc R U . . .
H10G H 0.152690 0.583260 0.336732 0.165 Uiso 1 1 calc R U . . .
H10H H 0.200658 0.604609 0.315973 0.165 Uiso 1 1 calc R U . . .
C110 C 0.42555(17) 0.8441(3) 0.34295(8) 0.0546(9) Uani 1 1 d . . . . .
H110 H 0.436750 0.771133 0.350984 0.066 Uiso 1 1 calc R U . . .
C111 C 0.4600(2) 0.9238(4) 0.36648(11) 0.0921(16) Uani 1 1 d . . . . .
H11C H 0.449364 0.996567 0.359604 0.138 Uiso 1 1 calc R U . . .
H11D H 0.503627 0.913346 0.368684 0.138 Uiso 1 1 calc R U . . .
H11E H 0.448889 0.912120 0.386040 0.138 Uiso 1 1 calc R U . . .
C112 C 0.4475(2) 0.8547(4) 0.31275(9) 0.0788(13) Uani 1 1 d . . . . .
H11F H 0.425604 0.803980 0.297952 0.118 Uiso 1 1 calc R U . . .
H11G H 0.490927 0.839780 0.316354 0.118 Uiso 1 1 calc R U . . .
H11H H 0.439840 0.927130 0.304882 0.118 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.4779(6) . ?
Cu1 Cu3 3.4299(7) . ?
Cu1 Cu4 2.8066(6) . ?
Cu1 Cl1 2.2538(11) . ?
Cu1 Cl2 2.9593(12) . ?
Cu1 N2 2.151(3) . ?
Cu1 C1 2.106(4) . ?
Cu2 Cu3 2.9336(7) . ?
Cu2 Cu4 2.5572(6) . ?
Cu2 Cl2 2.5416(12) . ?
Cu2 N6 1.953(3) . ?
Cu2 C1 1.977(4) . ?
Cu3 Cu4 2.4290(6) . ?
Cu3 Cl1 3.2498(11) . ?
Cu3 Cl2 2.2403(11) . ?
Cu3 N5 2.162(3) . ?
Cu3 C29 1.996(3) . ?
Cu4 Cl1 2.3805(10) . ?
Cu4 N3 1.970(3) . ?
Cu4 C29 2.011(3) . ?
N1 C1 1.399(4) . ?
N1 C8 1.377(5) . ?
N1 C9 1.449(5) . ?
N2 C10 1.479(6) . ?
N2 C11 1.480(6) . ?
N2 C15 1.504(5) . ?
N3 C16 1.288(4) . ?
N3 C17 1.443(4) . ?
N4 C29 1.398(4) . ?
N4 C36 1.394(4) . ?
N4 C37 1.454(4) . ?
N5 C38 1.474(5) . ?
N5 C39 1.501(6) . ?
N5 C43 1.480(5) . ?
N6 C44 1.292(4) . ?
N6 C45 1.442(4) . ?
C1 C2 1.408(5) . ?
C2 C3 1.451(5) . ?
C2 C16 1.420(5) . ?
C3 C4 1.391(6) . ?
C3 C8 1.404(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.388(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.372(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.364(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.406(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.536(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.490(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.491(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.515(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.495(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.9300 . ?
C17 C18 1.401(5) . ?
C17 C22 1.396(5) . ?
C18 C19 1.384(5) . ?
C18 C23 1.501(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.356(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.352(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.402(6) . ?
C22 C26 1.512(6) . ?
C23 H23 0.9800 . ?
C23 C24 1.517(7) . ?
C23 C25 1.507(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.533(6) . ?
C26 C28 1.536(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.420(4) . ?
C30 C31 1.445(4) . ?
C30 C44 1.419(4) . ?
C31 C32 1.402(5) . ?
C31 C36 1.391(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.373(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.382(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.374(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.393(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.520(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.519(8) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.509(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.481(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.488(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44 0.9300 . ?
C45 C46 1.404(5) . ?
C45 C50 1.397(5) . ?
C46 C47 1.387(5) . ?
C46 C51 1.510(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.362(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.368(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.388(5) . ?
C50 C54 1.518(5) . ?
C51 H51 0.9800 . ?
C51 C52 1.499(7) . ?
C51 C53 1.532(7) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54 0.9800 . ?
C54 C55 1.532(5) . ?
C54 C56 1.531(6) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
Cu5 Cu6 2.4485(6) . ?
Cu5 Cu7 2.5480(6) . ?
Cu5 Cu8 3.0689(6) . ?
Cu5 Cl4 2.8797(10) . ?
Cu5 N12 1.911(2) . ?
Cu5 C57 1.962(3) . ?
Cu6 Cu7 2.6879(6) . ?
Cu6 Cu8 2.8230(6) . ?
Cu6 Cl3 2.2904(10) . ?
Cu6 Cl4 2.5153(10) . ?
Cu6 N8 2.140(3) . ?
Cu6 C57 2.087(3) . ?
Cu7 Cu8 2.4621(6) . ?
Cu7 Cl3 2.5385(10) . ?
Cu7 N9 1.950(2) . ?
Cu7 C85 1.990(3) . ?
Cu8 Cl3 2.8677(11) . ?
Cu8 Cl4 2.2732(10) . ?
Cu8 N11 2.173(3) . ?
Cu8 C85 2.046(3) . ?
N7 C57 1.386(4) . ?
N7 C64 1.389(4) . ?
N7 C65 1.455(4) . ?
N8 C66 1.480(4) . ?
N8 C67 1.491(4) . ?
N8 C71 1.497(4) . ?
N9 C72 1.292(4) . ?
N9 C73 1.441(4) . ?
N10 C85 1.384(4) . ?
N10 C92 1.391(4) . ?
N10 C93 1.450(4) . ?
N11 C94 1.486(5) . ?
N11 C95 1.475(5) . ?
N11 C99 1.500(5) . ?
N12 C100 1.296(4) . ?
N12 C101 1.450(4) . ?
C57 C58 1.408(4) . ?
C58 C59 1.445(4) . ?
C58 C72 1.424(4) . ?
C59 C60 1.403(5) . ?
C59 C64 1.400(4) . ?
C60 H60 0.9300 . ?
C60 C61 1.389(5) . ?
C61 H61 0.9300 . ?
C61 C62 1.388(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.367(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.398(4) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.534(5) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.512(5) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C69 1.503(6) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.515(6) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.512(5) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72 0.9300 . ?
C73 C74 1.403(4) . ?
C73 C78 1.403(4) . ?
C74 C75 1.389(5) . ?
C74 C79 1.519(5) . ?
C75 H75 0.9300 . ?
C75 C76 1.372(5) . ?
C76 H76 0.9300 . ?
C76 C77 1.366(5) . ?
C77 H77 0.9300 . ?
C77 C78 1.389(5) . ?
C78 C82 1.514(5) . ?
C79 H79 0.9800 . ?
C79 C80 1.507(6) . ?
C79 C81 1.521(6) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82 0.9800 . ?
C82 C83 1.532(5) . ?
C82 C84 1.528(5) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 C86 1.412(4) . ?
C86 C87 1.442(4) . ?
C86 C100 1.416(4) . ?
C87 C88 1.396(5) . ?
C87 C92 1.395(4) . ?
C88 H88 0.9300 . ?
C88 C89 1.384(5) . ?
C89 H89 0.9300 . ?
C89 C90 1.372(6) . ?
C90 H90 0.9300 . ?
C90 C91 1.365(5) . ?
C91 H91 0.9300 . ?
C91 C92 1.395(4) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 C94 1.516(5) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C96 1.480(6) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 C97 1.502(6) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 C98 1.534(7) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 C99 1.474(6) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C100 H100 0.9300 . ?
C101 C102 1.395(5) . ?
C101 C106 1.393(5) . ?
C102 C103 1.395(5) . ?
C102 C107 1.517(5) . ?
C103 H103 0.9300 . ?
C103 C104 1.367(6) . ?
C104 H104 0.9300 . ?
C104 C105 1.365(6) . ?
C105 H105 0.9300 . ?
C105 C106 1.394(5) . ?
C106 C110 1.522(5) . ?
C107 H107 0.9800 . ?
C107 C108 1.533(6) . ?
C107 C109 1.512(6) . ?
C108 H10C 0.9600 . ?
C108 H10D 0.9600 . ?
C108 H10E 0.9600 . ?
C109 H10F 0.9600 . ?
C109 H10G 0.9600 . ?
C109 H10H 0.9600 . ?
C110 H110 0.9800 . ?
C110 C111 1.516(5) . ?
C110 C112 1.522(5) . ?
C111 H11C 0.9600 . ?
C111 H11D 0.9600 . ?
C111 H11E 0.9600 . ?
C112 H11F 0.9600 . ?
C112 H11G 0.9600 . ?
C112 H11H 0.9600 . ?

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
Cu2 Cu1 Cu3 56.837(17) . . ?
Cu2 Cu1 Cu4 57.477(16) . . ?
Cu2 Cu1 Cl2 54.88(3) . . ?
Cu4 Cu1 Cu3 44.462(14) . . ?
Cu4 Cu1 Cl2 80.82(2) . . ?
Cl1 Cu1 Cu2 110.74(3) . . ?
Cl1 Cu1 Cu3 66.02(3) . . ?
Cl1 Cu1 Cu4 54.81(3) . . ?
Cl1 Cu1 Cl2 100.97(4) . . ?
Cl2 Cu1 Cu3 40.21(2) . . ?
N2 Cu1 Cu2 122.69(10) . . ?
N2 Cu1 Cu3 133.27(11) . . ?
N2 Cu1 Cu4 177.59(12) . . ?
N2 Cu1 Cl1 124.32(11) . . ?
N2 Cu1 Cl2 97.34(10) . . ?
C1 Cu1 Cu2 50.30(10) . . ?
C1 Cu1 Cu3 102.46(9) . . ?
C1 Cu1 Cu4 75.22(9) . . ?
C1 Cu1 Cl1 119.24(10) . . ?
C1 Cu1 Cl2 102.85(10) . . ?
C1 Cu1 N2 106.80(15) . . ?
Cu1 Cu2 Cu3 78.16(2) . . ?
Cu1 Cu2 Cu4 67.733(18) . . ?
Cu1 Cu2 Cl2 72.24(3) . . ?
Cu4 Cu2 Cu3 51.962(15) . . ?
Cl2 Cu2 Cu3 47.64(3) . . ?
Cl2 Cu2 Cu4 94.35(3) . . ?
N6 Cu2 Cu1 167.49(8) . . ?
N6 Cu2 Cu3 89.64(8) . . ?
N6 Cu2 Cu4 106.91(8) . . ?
N6 Cu2 Cl2 97.49(9) . . ?
N6 Cu2 C1 136.94(14) . . ?
C1 Cu2 Cu1 55.03(11) . . ?
C1 Cu2 Cu3 125.89(10) . . ?
C1 Cu2 Cu4 83.46(10) . . ?
C1 Cu2 Cl2 123.83(11) . . ?
Cu2 Cu3 Cu1 44.998(13) . . ?
Cu2 Cu3 Cl1 77.91(2) . . ?
Cu4 Cu3 Cu1 54.029(16) . . ?
Cu4 Cu3 Cu2 56.011(16) . . ?
Cu4 Cu3 Cl1 46.86(2) . . ?
Cl1 Cu3 Cu1 39.32(2) . . ?
Cl2 Cu3 Cu1 58.52(3) . . ?
Cl2 Cu3 Cu2 56.97(3) . . ?
Cl2 Cu3 Cu4 106.37(4) . . ?
Cl2 Cu3 Cl1 93.13(4) . . ?
N5 Cu3 Cu1 131.35(10) . . ?
N5 Cu3 Cu2 174.81(9) . . ?
N5 Cu3 Cu4 119.22(9) . . ?
N5 Cu3 Cl1 97.26(9) . . ?
N5 Cu3 Cl2 125.80(10) . . ?
C29 Cu3 Cu1 103.34(9) . . ?
C29 Cu3 Cu2 76.61(9) . . ?
C29 Cu3 Cu4 52.96(9) . . ?
C29 Cu3 Cl1 96.48(9) . . ?
C29 Cu3 Cl2 129.19(10) . . ?
C29 Cu3 N5 102.25(13) . . ?
Cu2 Cu4 Cu1 54.790(16) . . ?
Cu3 Cu4 Cu1 81.51(2) . . ?
Cu3 Cu4 Cu2 72.027(19) . . ?
Cl1 Cu4 Cu1 50.69(3) . . ?
Cl1 Cu4 Cu2 104.11(3) . . ?
Cl1 Cu4 Cu3 85.01(3) . . ?
N3 Cu4 Cu1 105.63(8) . . ?
N3 Cu4 Cu2 101.43(8) . . ?
N3 Cu4 Cu3 165.49(8) . . ?
N3 Cu4 Cl1 109.34(8) . . ?
N3 Cu4 C29 115.24(12) . . ?
C29 Cu4 Cu1 128.23(9) . . ?
C29 Cu4 Cu2 86.07(9) . . ?
C29 Cu4 Cu3 52.40(9) . . ?
C29 Cu4 Cl1 131.14(9) . . ?
Cu1 Cl1 Cu3 74.65(3) . . ?
Cu1 Cl1 Cu4 74.49(3) . . ?
Cu4 Cl1 Cu3 48.13(2) . . ?
Cu2 Cl2 Cu1 52.88(2) . . ?
Cu3 Cl2 Cu1 81.27(3) . . ?
Cu3 Cl2 Cu2 75.39(3) . . ?
C1 N1 C9 124.1(4) . . ?
C8 N1 C1 112.1(3) . . ?
C8 N1 C9 122.7(4) . . ?
C10 N2 Cu1 109.4(3) . . ?
C10 N2 C11 109.3(4) . . ?
C10 N2 C15 106.7(4) . . ?
C11 N2 Cu1 110.5(3) . . ?
C11 N2 C15 107.5(4) . . ?
C15 N2 Cu1 113.3(3) . . ?
C16 N3 Cu4 121.7(2) . . ?
C16 N3 C17 117.1(3) . . ?
C17 N3 Cu4 121.2(2) . . ?
C29 N4 C37 121.8(3) . . ?
C36 N4 C29 111.6(3) . . ?
C36 N4 C37 123.7(3) . . ?
C38 N5 Cu3 110.9(2) . . ?
C38 N5 C39 107.7(4) . . ?
C38 N5 C43 109.4(4) . . ?
C39 N5 Cu3 112.5(3) . . ?
C43 N5 Cu3 108.0(3) . . ?
C43 N5 C39 108.3(4) . . ?
C44 N6 Cu2 125.7(2) . . ?
C44 N6 C45 115.9(3) . . ?
C45 N6 Cu2 118.3(2) . . ?
Cu2 C1 Cu1 74.67(14) . . ?
N1 C1 Cu1 103.9(3) . . ?
N1 C1 Cu2 120.1(3) . . ?
N1 C1 C2 104.7(3) . . ?
C2 C1 Cu1 122.5(2) . . ?
C2 C1 Cu2 126.8(2) . . ?
C1 C2 C3 109.5(3) . . ?
C1 C2 C16 129.8(3) . . ?
C16 C2 C3 120.7(4) . . ?
C4 C3 C2 135.0(4) . . ?
C4 C3 C8 119.2(4) . . ?
C8 C3 C2 105.8(4) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(5) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(6) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.5(5) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 H7 121.7 . . ?
C6 C7 C8 116.7(6) . . ?
C8 C7 H7 121.7 . . ?
N1 C8 C3 107.8(3) . . ?
N1 C8 C7 130.2(5) . . ?
C3 C8 C7 122.0(5) . . ?
N1 C9 H9A 109.7 . . ?
N1 C9 H9B 109.7 . . ?
N1 C9 C10 109.9(4) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
N2 C10 C9 113.1(4) . . ?
N2 C10 H10A 109.0 . . ?
N2 C10 H10B 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N2 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
N2 C11 C12 112.4(5) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C11 C12 C13 111.4(6) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
C12 C13 C14 108.9(5) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 111.9(5) . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
N2 C15 H15A 109.2 . . ?
N2 C15 H15B 109.2 . . ?
C14 C15 N2 112.0(4) . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N3 C16 C2 128.3(3) . . ?
N3 C16 H16 115.8 . . ?
C2 C16 H16 115.8 . . ?
C18 C17 N3 119.3(3) . . ?
C22 C17 N3 119.1(3) . . ?
C22 C17 C18 121.5(3) . . ?
C17 C18 C23 121.3(3) . . ?
C19 C18 C17 118.1(4) . . ?
C19 C18 C23 120.6(4) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.3(5) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(5) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.9(4) . . ?
C22 C21 H21 119.1 . . ?
C17 C22 C21 116.8(4) . . ?
C17 C22 C26 123.5(3) . . ?
C21 C22 C26 119.7(4) . . ?
C18 C23 H23 107.4 . . ?
C18 C23 C24 112.0(4) . . ?
C18 C23 C25 114.0(4) . . ?
C24 C23 H23 107.4 . . ?
C25 C23 H23 107.4 . . ?
C25 C23 C24 108.3(4) . . ?
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 . . ?
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 . . ?
C22 C26 H26 107.9 . . ?
C22 C26 C27 111.9(4) . . ?
C22 C26 C28 111.6(4) . . ?
C27 C26 H26 107.9 . . ?
C27 C26 C28 109.3(4) . . ?
C28 C26 H26 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cu3 C29 Cu4 74.64(11) . . ?
N4 C29 Cu3 114.1(2) . . ?
N4 C29 Cu4 112.2(2) . . ?
N4 C29 C30 105.2(3) . . ?
C30 C29 Cu3 121.4(2) . . ?
C30 C29 Cu4 127.2(2) . . ?
C29 C30 C31 108.5(3) . . ?
C44 C30 C29 128.0(3) . . ?
C44 C30 C31 123.2(3) . . ?
C32 C31 C30 134.4(3) . . ?
C36 C31 C30 107.3(3) . . ?
C36 C31 C32 118.3(3) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 120.9(4) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.5(4) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 121.4 . . ?
C34 C35 C36 117.3(4) . . ?
C36 C35 H35 121.4 . . ?
C31 C36 N4 107.4(3) . . ?
C31 C36 C35 122.5(3) . . ?
C35 C36 N4 130.0(3) . . ?
N4 C37 H37A 109.5 . . ?
N4 C37 H37B 109.5 . . ?
N4 C37 C38 110.7(3) . . ?
H37A C37 H37B 108.1 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
N5 C38 C37 113.9(3) . . ?
N5 C38 H38A 108.8 . . ?
N5 C38 H38B 108.8 . . ?
C37 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
N5 C39 H39A 109.4 . . ?
N5 C39 H39B 109.4 . . ?
N5 C39 C40 111.1(5) . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C39 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 C39 113.0(7) . . ?
C41 C40 H40A 109.0 . . ?
C41 C40 H40B 109.0 . . ?
C40 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C42 C41 C40 110.4(6) . . ?
C42 C41 H41A 109.6 . . ?
C42 C41 H41B 109.6 . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C41 C42 C43 111.2(6) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
N5 C43 C42 112.5(4) . . ?
N5 C43 H43A 109.1 . . ?
N5 C43 H43B 109.1 . . ?
C42 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
N6 C44 C30 128.0(3) . . ?
N6 C44 H44 116.0 . . ?
C30 C44 H44 116.0 . . ?
C46 C45 N6 118.7(3) . . ?
C50 C45 N6 120.4(3) . . ?
C50 C45 C46 120.9(3) . . ?
C45 C46 C51 120.9(3) . . ?
C47 C46 C45 117.9(4) . . ?
C47 C46 C51 121.0(4) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 C46 122.0(4) . . ?
C48 C47 H47 119.0 . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C49 119.3(4) . . ?
C49 C48 H48 120.4 . . ?
C48 C49 H49 119.0 . . ?
C48 C49 C50 122.1(4) . . ?
C50 C49 H49 119.0 . . ?
C45 C50 C54 122.8(3) . . ?
C49 C50 C45 117.8(4) . . ?
C49 C50 C54 119.4(4) . . ?
C46 C51 H51 107.4 . . ?
C46 C51 C53 109.9(4) . . ?
C52 C51 C46 113.8(4) . . ?
C52 C51 H51 107.4 . . ?
C52 C51 C53 110.6(5) . . ?
C53 C51 H51 107.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54 107.4 . . ?
C50 C54 C55 110.8(4) . . ?
C50 C54 C56 113.1(3) . . ?
C55 C54 H54 107.4 . . ?
C56 C54 H54 107.4 . . ?
C56 C54 C55 110.6(4) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Cu6 Cu5 Cu7 65.053(17) . . ?
Cu6 Cu5 Cu8 60.308(15) . . ?
Cu6 Cu5 Cl4 55.63(2) . . ?
Cu7 Cu5 Cu8 50.969(14) . . ?
Cu7 Cu5 Cl4 91.62(3) . . ?
Cl4 Cu5 Cu8 44.79(2) . . ?
N12 Cu5 Cu6 149.37(8) . . ?
N12 Cu5 Cu7 104.76(7) . . ?
N12 Cu5 Cu8 90.41(7) . . ?
N12 Cu5 Cl4 97.98(8) . . ?
N12 Cu5 C57 155.46(12) . . ?
C57 Cu5 Cu6 55.15(9) . . ?
C57 Cu5 Cu7 85.05(9) . . ?
C57 Cu5 Cu8 112.68(9) . . ?
C57 Cu5 Cl4 104.26(9) . . ?
Cu5 Cu6 Cu7 59.260(15) . . ?
Cu5 Cu6 Cu8 70.800(17) . . ?
Cu5 Cu6 Cl4 70.90(3) . . ?
Cu7 Cu6 Cu8 53.004(14) . . ?
Cl3 Cu6 Cu5 119.30(3) . . ?
Cl3 Cu6 Cu7 60.69(3) . . ?
Cl3 Cu6 Cu8 67.29(3) . . ?
Cl3 Cu6 Cl4 108.96(4) . . ?
Cl4 Cu6 Cu7 97.00(3) . . ?
Cl4 Cu6 Cu8 50.00(2) . . ?
N8 Cu6 Cu5 130.29(8) . . ?
N8 Cu6 Cu7 164.28(7) . . ?
N8 Cu6 Cu8 138.19(7) . . ?
N8 Cu6 Cl3 110.18(8) . . ?
N8 Cu6 Cl4 98.22(7) . . ?
C57 Cu6 Cu5 50.50(8) . . ?
C57 Cu6 Cu7 79.21(8) . . ?
C57 Cu6 Cu8 118.31(8) . . ?
C57 Cu6 Cl3 123.78(9) . . ?
C57 Cu6 Cl4 113.85(9) . . ?
C57 Cu6 N8 98.08(11) . . ?
Cu5 Cu7 Cu6 55.686(15) . . ?
Cu8 Cu7 Cu5 75.528(18) . . ?
Cu8 Cu7 Cu6 66.314(16) . . ?
Cu8 Cu7 Cl3 69.97(3) . . ?
Cl3 Cu7 Cu5 107.06(3) . . ?
Cl3 Cu7 Cu6 51.89(2) . . ?
N9 Cu7 Cu5 96.83(7) . . ?
N9 Cu7 Cu6 105.31(7) . . ?
N9 Cu7 Cu8 170.84(7) . . ?
N9 Cu7 Cl3 108.30(8) . . ?
N9 Cu7 C85 132.49(11) . . ?
C85 Cu7 Cu5 88.73(9) . . ?
C85 Cu7 Cu6 116.26(9) . . ?
C85 Cu7 Cu8 53.47(9) . . ?
C85 Cu7 Cl3 114.96(9) . . ?
Cu6 Cu8 Cu5 48.891(13) . . ?
Cu6 Cu8 Cl3 47.46(2) . . ?
Cu7 Cu8 Cu5 53.503(15) . . ?
Cu7 Cu8 Cu6 60.682(16) . . ?
Cu7 Cu8 Cl3 56.27(2) . . ?
Cl3 Cu8 Cu5 87.03(2) . . ?
Cl4 Cu8 Cu5 63.19(3) . . ?
Cl4 Cu8 Cu6 57.95(3) . . ?
Cl4 Cu8 Cu7 110.78(3) . . ?
Cl4 Cu8 Cl3 98.49(3) . . ?
N11 Cu8 Cu5 166.55(8) . . ?
N11 Cu8 Cu6 144.56(8) . . ?
N11 Cu8 Cu7 127.71(9) . . ?
N11 Cu8 Cl3 104.50(8) . . ?
N11 Cu8 Cl4 120.53(9) . . ?
C85 Cu8 Cu5 74.38(8) . . ?
C85 Cu8 Cu6 108.97(8) . . ?
C85 Cu8 Cu7 51.37(8) . . ?
C85 Cu8 Cl3 101.07(9) . . ?
C85 Cu8 Cl4 131.86(9) . . ?
C85 Cu8 N11 96.27(11) . . ?
Cu6 Cl3 Cu7 67.42(3) . . ?
Cu6 Cl3 Cu8 65.25(3) . . ?
Cu7 Cl3 Cu8 53.77(2) . . ?
Cu6 Cl4 Cu5 53.47(2) . . ?
Cu8 Cl4 Cu5 72.02(3) . . ?
Cu8 Cl4 Cu6 72.05(3) . . ?
C57 N7 C64 111.6(3) . . ?
C57 N7 C65 122.6(3) . . ?
C64 N7 C65 124.7(3) . . ?
C66 N8 Cu6 113.5(2) . . ?
C66 N8 C67 111.5(3) . . ?
C66 N8 C71 111.8(3) . . ?
C67 N8 Cu6 104.08(19) . . ?
C67 N8 C71 108.9(3) . . ?
C71 N8 Cu6 106.6(2) . . ?
C72 N9 Cu7 124.4(2) . . ?
C72 N9 C73 116.0(2) . . ?
C73 N9 Cu7 119.35(18) . . ?
C85 N10 C92 111.5(3) . . ?
C85 N10 C93 122.3(3) . . ?
C92 N10 C93 124.2(3) . . ?
C94 N11 Cu8 112.4(2) . . ?
C94 N11 C99 107.2(3) . . ?
C95 N11 Cu8 106.9(2) . . ?
C95 N11 C94 108.2(3) . . ?
C95 N11 C99 108.5(3) . . ?
C99 N11 Cu8 113.5(3) . . ?
C100 N12 Cu5 126.9(2) . . ?
C100 N12 C101 115.6(3) . . ?
C101 N12 Cu5 117.47(19) . . ?
Cu5 C57 Cu6 74.36(10) . . ?
N7 C57 Cu5 121.5(2) . . ?
N7 C57 Cu6 105.0(2) . . ?
N7 C57 C58 105.8(3) . . ?
C58 C57 Cu5 124.4(2) . . ?
C58 C57 Cu6 121.8(2) . . ?
C57 C58 C59 108.6(3) . . ?
C57 C58 C72 128.3(3) . . ?
C72 C58 C59 123.0(3) . . ?
C60 C59 C58 134.2(3) . . ?
C64 C59 C58 106.6(3) . . ?
C64 C59 C60 119.2(3) . . ?
C59 C60 H60 120.8 . . ?
C61 C60 C59 118.4(4) . . ?
C61 C60 H60 120.8 . . ?
C60 C61 H61 119.5 . . ?
C62 C61 C60 121.0(4) . . ?
C62 C61 H61 119.5 . . ?
C61 C62 H62 119.1 . . ?
C63 C62 C61 121.8(4) . . ?
C63 C62 H62 119.1 . . ?
C62 C63 H63 121.2 . . ?
C62 C63 C64 117.6(3) . . ?
C64 C63 H63 121.2 . . ?
N7 C64 C59 107.4(3) . . ?
N7 C64 C63 130.5(3) . . ?
C63 C64 C59 122.0(3) . . ?
N7 C65 H65A 109.0 . . ?
N7 C65 H65B 109.0 . . ?
N7 C65 C66 112.7(3) . . ?
H65A C65 H65B 107.8 . . ?
C66 C65 H65A 109.0 . . ?
C66 C65 H65B 109.0 . . ?
N8 C66 C65 113.5(3) . . ?
N8 C66 H66A 108.9 . . ?
N8 C66 H66B 108.9 . . ?
C65 C66 H66A 108.9 . . ?
C65 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
N8 C67 H67A 108.8 . . ?
N8 C67 H67B 108.8 . . ?
N8 C67 C68 113.6(3) . . ?
H67A C67 H67B 107.7 . . ?
C68 C67 H67A 108.8 . . ?
C68 C67 H67B 108.8 . . ?
C67 C68 H68A 109.3 . . ?
C67 C68 H68B 109.3 . . ?
H68A C68 H68B 108.0 . . ?
C69 C68 C67 111.6(4) . . ?
C69 C68 H68A 109.3 . . ?
C69 C68 H68B 109.3 . . ?
C68 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
C68 C69 C70 111.2(4) . . ?
H69A C69 H69B 108.0 . . ?
C70 C69 H69A 109.4 . . ?
C70 C69 H69B 109.4 . . ?
C69 C70 H70A 109.6 . . ?
C69 C70 H70B 109.6 . . ?
H70A C70 H70B 108.1 . . ?
C71 C70 C69 110.1(3) . . ?
C71 C70 H70A 109.6 . . ?
C71 C70 H70B 109.6 . . ?
N8 C71 C70 113.8(3) . . ?
N8 C71 H71A 108.8 . . ?
N8 C71 H71B 108.8 . . ?
C70 C71 H71A 108.8 . . ?
C70 C71 H71B 108.8 . . ?
H71A C71 H71B 107.7 . . ?
N9 C72 C58 127.4(3) . . ?
N9 C72 H72 116.3 . . ?
C58 C72 H72 116.3 . . ?
C74 C73 N9 119.5(3) . . ?
C78 C73 N9 119.4(3) . . ?
C78 C73 C74 121.1(3) . . ?
C73 C74 C79 122.4(3) . . ?
C75 C74 C73 117.6(3) . . ?
C75 C74 C79 119.9(3) . . ?
C74 C75 H75 119.1 . . ?
C76 C75 C74 121.8(4) . . ?
C76 C75 H75 119.1 . . ?
C75 C76 H76 120.1 . . ?
C77 C76 C75 119.9(3) . . ?
C77 C76 H76 120.1 . . ?
C76 C77 H77 119.3 . . ?
C76 C77 C78 121.3(3) . . ?
C78 C77 H77 119.3 . . ?
C73 C78 C82 120.8(3) . . ?
C77 C78 C73 118.3(3) . . ?
C77 C78 C82 120.7(3) . . ?
C74 C79 H79 107.6 . . ?
C74 C79 C81 109.7(3) . . ?
C80 C79 C74 112.3(4) . . ?
C80 C79 H79 107.6 . . ?
C80 C79 C81 111.8(4) . . ?
C81 C79 H79 107.6 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 H82 107.6 . . ?
C78 C82 C83 113.4(3) . . ?
C78 C82 C84 109.4(3) . . ?
C83 C82 H82 107.6 . . ?
C84 C82 H82 107.6 . . ?
C84 C82 C83 110.8(3) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Cu7 C85 Cu8 75.17(11) . . ?
N10 C85 Cu7 116.2(2) . . ?
N10 C85 Cu8 109.0(2) . . ?
N10 C85 C86 105.8(3) . . ?
C86 C85 Cu7 126.7(2) . . ?
C86 C85 Cu8 120.7(2) . . ?
C85 C86 C87 108.3(3) . . ?
C85 C86 C100 128.1(3) . . ?
C100 C86 C87 123.4(3) . . ?
C88 C87 C86 134.7(3) . . ?
C92 C87 C86 107.1(3) . . ?
C92 C87 C88 118.3(3) . . ?
C87 C88 H88 120.6 . . ?
C89 C88 C87 118.8(4) . . ?
C89 C88 H88 120.6 . . ?
C88 C89 H89 119.4 . . ?
C90 C89 C88 121.3(4) . . ?
C90 C89 H89 119.4 . . ?
C89 C90 H90 119.0 . . ?
C91 C90 C89 122.0(4) . . ?
C91 C90 H90 119.0 . . ?
C90 C91 H91 121.6 . . ?
C90 C91 C92 116.9(4) . . ?
C92 C91 H91 121.6 . . ?
N10 C92 C87 107.3(3) . . ?
N10 C92 C91 129.9(3) . . ?
C87 C92 C91 122.8(3) . . ?
N10 C93 H93A 109.0 . . ?
N10 C93 H93B 109.0 . . ?
N10 C93 C94 113.0(3) . . ?
H93A C93 H93B 107.8 . . ?
C94 C93 H93A 109.0 . . ?
C94 C93 H93B 109.0 . . ?
N11 C94 C93 115.3(3) . . ?
N11 C94 H94A 108.5 . . ?
N11 C94 H94B 108.5 . . ?
C93 C94 H94A 108.5 . . ?
C93 C94 H94B 108.5 . . ?
H94A C94 H94B 107.5 . . ?
N11 C95 H95A 109.1 . . ?
N11 C95 H95B 109.1 . . ?
N11 C95 C96 112.4(4) . . ?
H95A C95 H95B 107.9 . . ?
C96 C95 H95A 109.1 . . ?
C96 C95 H95B 109.1 . . ?
C95 C96 H96A 109.1 . . ?
C95 C96 H96B 109.1 . . ?
C95 C96 C97 112.6(4) . . ?
H96A C96 H96B 107.8 . . ?
C97 C96 H96A 109.1 . . ?
C97 C96 H96B 109.1 . . ?
C96 C97 H97A 109.9 . . ?
C96 C97 H97B 109.9 . . ?
C96 C97 C98 109.1(4) . . ?
H97A C97 H97B 108.3 . . ?
C98 C97 H97A 109.9 . . ?
C98 C97 H97B 109.9 . . ?
C97 C98 H98A 109.2 . . ?
C97 C98 H98B 109.2 . . ?
H98A C98 H98B 107.9 . . ?
C99 C98 C97 111.9(4) . . ?
C99 C98 H98A 109.2 . . ?
C99 C98 H98B 109.2 . . ?
N11 C99 H99A 109.0 . . ?
N11 C99 H99B 109.0 . . ?
C98 C99 N11 113.1(4) . . ?
C98 C99 H99A 109.0 . . ?
C98 C99 H99B 109.0 . . ?
H99A C99 H99B 107.8 . . ?
N12 C100 C86 129.4(3) . . ?
N12 C100 H100 115.3 . . ?
C86 C100 H100 115.3 . . ?
C102 C101 N12 119.6(3) . . ?
C106 C101 N12 118.5(3) . . ?
C106 C101 C102 122.0(3) . . ?
C101 C102 C107 122.2(3) . . ?
C103 C102 C101 117.7(3) . . ?
C103 C102 C107 120.1(3) . . ?
C102 C103 H103 119.5 . . ?
C104 C103 C102 120.9(4) . . ?
C104 C103 H103 119.5 . . ?
C103 C104 H104 119.7 . . ?
C105 C104 C103 120.5(4) . . ?
C105 C104 H104 119.7 . . ?
C104 C105 H105 119.4 . . ?
C104 C105 C106 121.3(4) . . ?
C106 C105 H105 119.4 . . ?
C101 C106 C105 117.5(3) . . ?
C101 C106 C110 123.2(3) . . ?
C105 C106 C110 119.2(3) . . ?
C102 C107 H107 107.8 . . ?
C102 C107 C108 110.3(4) . . ?
C108 C107 H107 107.8 . . ?
C109 C107 C102 112.5(3) . . ?
C109 C107 H107 107.8 . . ?
C109 C107 C108 110.4(4) . . ?
C107 C108 H10C 109.5 . . ?
C107 C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
H10C C108 H10D 109.5 . . ?
H10C C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C107 C109 H10F 109.5 . . ?
C107 C109 H10G 109.5 . . ?
C107 C109 H10H 109.5 . . ?
H10F C109 H10G 109.5 . . ?
H10F C109 H10H 109.5 . . ?
H10G C109 H10H 109.5 . . ?
C106 C110 H110 107.1 . . ?
C111 C110 C106 112.9(3) . . ?
C111 C110 H110 107.1 . . ?
C111 C110 C112 109.8(3) . . ?
C112 C110 C106 112.5(3) . . ?
C112 C110 H110 107.1 . . ?
C110 C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
H11C C111 H11D 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
C110 C112 H11G 109.5 . . ?
C110 C112 H11H 109.5 . . ?
H11F C112 H11G 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?

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 C10 C9 35.1(5) . . . . ?
Cu1 N2 C11 C12 65.6(5) . . . . ?
Cu1 N2 C15 C14 -65.5(5) . . . . ?
Cu1 C1 C2 C3 -117.9(3) . . . . ?
Cu1 C1 C2 C16 63.9(4) . . . . ?
Cu2 N6 C44 C30 6.3(5) . . . . ?
Cu2 N6 C45 C46 76.7(3) . . . . ?
Cu2 N6 C45 C50 -101.0(3) . . . . ?
Cu2 C1 C2 C3 147.3(3) . . . . ?
Cu2 C1 C2 C16 -31.0(5) . . . . ?
Cu3 N5 C38 C37 36.1(4) . . . . ?
Cu3 N5 C39 C40 -63.4(6) . . . . ?
Cu3 N5 C43 C42 62.1(5) . . . . ?
Cu3 C29 C30 C31 -131.1(3) . . . . ?
Cu3 C29 C30 C44 42.9(5) . . . . ?
Cu4 N3 C16 C2 -4.9(5) . . . . ?
Cu4 N3 C17 C18 -71.0(4) . . . . ?
Cu4 N3 C17 C22 106.5(3) . . . . ?
Cu4 C29 C30 C31 134.6(3) . . . . ?
Cu4 C29 C30 C44 -51.4(5) . . . . ?
N1 C1 C2 C3 -0.3(4) . . . . ?
N1 C1 C2 C16 -178.6(3) . . . . ?
N1 C9 C10 N2 -80.1(6) . . . . ?
N2 C11 C12 C13 60.1(6) . . . . ?
N3 C17 C18 C19 179.4(3) . . . . ?
N3 C17 C18 C23 -2.5(5) . . . . ?
N3 C17 C22 C21 -179.8(3) . . . . ?
N3 C17 C22 C26 1.0(5) . . . . ?
N4 C29 C30 C31 0.3(4) . . . . ?
N4 C29 C30 C44 174.3(3) . . . . ?
N4 C37 C38 N5 -79.5(4) . . . . ?
N5 C39 C40 C41 -53.4(8) . . . . ?
N6 C45 C46 C47 -178.4(3) . . . . ?
N6 C45 C46 C51 7.0(5) . . . . ?
N6 C45 C50 C49 177.8(3) . . . . ?
N6 C45 C50 C54 -3.6(5) . . . . ?
C1 N1 C8 C3 1.8(4) . . . . ?
C1 N1 C8 C7 -177.2(4) . . . . ?
C1 N1 C9 C10 88.7(5) . . . . ?
C1 C2 C3 C4 -179.2(4) . . . . ?
C1 C2 C3 C8 1.4(4) . . . . ?
C1 C2 C16 N3 -8.0(6) . . . . ?
C2 C3 C4 C5 -176.3(4) . . . . ?
C2 C3 C8 N1 -1.9(4) . . . . ?
C2 C3 C8 C7 177.2(4) . . . . ?
C3 C2 C16 N3 173.9(3) . . . . ?
C3 C4 C5 C6 -1.9(7) . . . . ?
C4 C3 C8 N1 178.6(3) . . . . ?
C4 C3 C8 C7 -2.3(6) . . . . ?
C4 C5 C6 C7 -0.2(9) . . . . ?
C5 C6 C7 C8 1.0(8) . . . . ?
C6 C7 C8 N1 179.1(4) . . . . ?
C6 C7 C8 C3 0.2(7) . . . . ?
C8 N1 C1 Cu1 128.7(3) . . . . ?
C8 N1 C1 Cu2 -151.2(3) . . . . ?
C8 N1 C1 C2 -0.9(4) . . . . ?
C8 N1 C9 C10 -78.7(5) . . . . ?
C8 C3 C4 C5 3.1(6) . . . . ?
C9 N1 C1 Cu1 -39.8(4) . . . . ?
C9 N1 C1 Cu2 40.3(5) . . . . ?
C9 N1 C1 C2 -169.4(3) . . . . ?
C9 N1 C8 C3 170.5(3) . . . . ?
C9 N1 C8 C7 -8.5(7) . . . . ?
C10 N2 C11 C12 -174.0(4) . . . . ?
C10 N2 C15 C14 174.1(4) . . . . ?
C11 N2 C10 C9 -86.0(5) . . . . ?
C11 N2 C15 C14 57.0(5) . . . . ?
C11 C12 C13 C14 -55.1(7) . . . . ?
C12 C13 C14 C15 54.1(7) . . . . ?
C13 C14 C15 N2 -56.6(6) . . . . ?
C15 N2 C10 C9 158.1(4) . . . . ?
C15 N2 C11 C12 -58.6(6) . . . . ?
C16 N3 C17 C18 111.2(4) . . . . ?
C16 N3 C17 C22 -71.3(4) . . . . ?
C16 C2 C3 C4 -0.7(6) . . . . ?
C16 C2 C3 C8 179.8(3) . . . . ?
C17 N3 C16 C2 173.0(3) . . . . ?
C17 C18 C19 C20 -0.5(7) . . . . ?
C17 C18 C23 C24 -96.3(5) . . . . ?
C17 C18 C23 C25 140.1(4) . . . . ?
C17 C22 C26 C27 102.5(5) . . . . ?
C17 C22 C26 C28 -134.6(4) . . . . ?
C18 C17 C22 C21 -2.3(5) . . . . ?
C18 C17 C22 C26 178.4(4) . . . . ?
C18 C19 C20 C21 -0.5(8) . . . . ?
C19 C18 C23 C24 81.7(5) . . . . ?
C19 C18 C23 C25 -41.9(6) . . . . ?
C19 C20 C21 C22 0.1(8) . . . . ?
C20 C21 C22 C17 1.3(7) . . . . ?
C20 C21 C22 C26 -179.4(5) . . . . ?
C21 C22 C26 C27 -76.7(5) . . . . ?
C21 C22 C26 C28 46.2(5) . . . . ?
C22 C17 C18 C19 2.0(5) . . . . ?
C22 C17 C18 C23 -180.0(4) . . . . ?
C23 C18 C19 C20 -178.6(4) . . . . ?
C29 N4 C36 C31 -0.2(4) . . . . ?
C29 N4 C36 C35 179.2(4) . . . . ?
C29 N4 C37 C38 75.3(4) . . . . ?
C29 C30 C31 C32 -178.5(4) . . . . ?
C29 C30 C31 C36 -0.4(4) . . . . ?
C29 C30 C44 N6 12.0(6) . . . . ?
C30 C31 C32 C33 177.6(4) . . . . ?
C30 C31 C36 N4 0.4(4) . . . . ?
C30 C31 C36 C35 -179.1(3) . . . . ?
C31 C30 C44 N6 -174.8(3) . . . . ?
C31 C32 C33 C34 1.0(7) . . . . ?
C32 C31 C36 N4 178.8(3) . . . . ?
C32 C31 C36 C35 -0.7(5) . . . . ?
C32 C33 C34 C35 -0.7(7) . . . . ?
C33 C34 C35 C36 -0.4(7) . . . . ?
C34 C35 C36 N4 -178.3(4) . . . . ?
C34 C35 C36 C31 1.0(6) . . . . ?
C36 N4 C29 Cu3 135.4(2) . . . . ?
C36 N4 C29 Cu4 -142.1(2) . . . . ?
C36 N4 C29 C30 -0.1(4) . . . . ?
C36 N4 C37 C38 -83.7(4) . . . . ?
C36 C31 C32 C33 -0.4(6) . . . . ?
C37 N4 C29 Cu3 -25.8(4) . . . . ?
C37 N4 C29 Cu4 56.7(4) . . . . ?
C37 N4 C29 C30 -161.3(3) . . . . ?
C37 N4 C36 C31 160.6(3) . . . . ?
C37 N4 C36 C35 -20.0(6) . . . . ?
C38 N5 C39 C40 174.1(5) . . . . ?
C38 N5 C43 C42 -177.2(4) . . . . ?
C39 N5 C38 C37 159.5(4) . . . . ?
C39 N5 C43 C42 -60.0(6) . . . . ?
C39 C40 C41 C42 51.4(9) . . . . ?
C40 C41 C42 C43 -53.5(9) . . . . ?
C41 C42 C43 N5 59.9(7) . . . . ?
C43 N5 C38 C37 -82.9(4) . . . . ?
C43 N5 C39 C40 55.9(6) . . . . ?
C44 N6 C45 C46 -106.3(4) . . . . ?
C44 N6 C45 C50 76.0(4) . . . . ?
C44 C30 C31 C32 7.1(6) . . . . ?
C44 C30 C31 C36 -174.8(3) . . . . ?
C45 N6 C44 C30 -170.5(3) . . . . ?
C45 C46 C47 C48 1.1(6) . . . . ?
C45 C46 C51 C52 -134.5(4) . . . . ?
C45 C46 C51 C53 100.8(5) . . . . ?
C45 C50 C54 C55 -104.3(4) . . . . ?
C45 C50 C54 C56 130.9(4) . . . . ?
C46 C45 C50 C49 0.1(5) . . . . ?
C46 C45 C50 C54 178.7(3) . . . . ?
C46 C47 C48 C49 -1.0(7) . . . . ?
C47 C46 C51 C52 51.0(6) . . . . ?
C47 C46 C51 C53 -73.7(5) . . . . ?
C47 C48 C49 C50 0.4(6) . . . . ?
C48 C49 C50 C45 0.0(6) . . . . ?
C48 C49 C50 C54 -178.7(4) . . . . ?
C49 C50 C54 C55 74.3(5) . . . . ?
C49 C50 C54 C56 -50.5(5) . . . . ?
C50 C45 C46 C47 -0.6(5) . . . . ?
C50 C45 C46 C51 -175.3(3) . . . . ?
C51 C46 C47 C48 175.7(4) . . . . ?
Cu5 N12 C100 C86 6.8(5) . . . . ?
Cu5 N12 C101 C102 72.3(3) . . . . ?
Cu5 N12 C101 C106 -108.3(3) . . . . ?
Cu5 C57 C58 C59 149.6(2) . . . . ?
Cu5 C57 C58 C72 -30.0(5) . . . . ?
Cu6 N8 C66 C65 -13.7(3) . . . . ?
Cu6 N8 C67 C68 -167.5(3) . . . . ?
Cu6 N8 C71 C70 167.3(3) . . . . ?
Cu6 C57 C58 C59 -118.1(3) . . . . ?
Cu6 C57 C58 C72 62.3(4) . . . . ?
Cu7 N9 C72 C58 -6.0(5) . . . . ?
Cu7 N9 C73 C74 -98.1(3) . . . . ?
Cu7 N9 C73 C78 81.0(3) . . . . ?
Cu7 C85 C86 C87 142.4(2) . . . . ?
Cu7 C85 C86 C100 -42.4(4) . . . . ?
Cu8 N11 C94 C93 -12.9(4) . . . . ?
Cu8 N11 C95 C96 -65.6(4) . . . . ?
Cu8 N11 C99 C98 62.0(4) . . . . ?
Cu8 C85 C86 C87 -123.5(2) . . . . ?
Cu8 C85 C86 C100 51.7(4) . . . . ?
N7 C57 C58 C59 1.3(4) . . . . ?
N7 C57 C58 C72 -178.3(3) . . . . ?
N7 C65 C66 N8 -48.0(4) . . . . ?
N8 C67 C68 C69 54.5(5) . . . . ?
N9 C73 C74 C75 -178.1(3) . . . . ?
N9 C73 C74 C79 4.4(5) . . . . ?
N9 C73 C78 C77 178.9(3) . . . . ?
N9 C73 C78 C82 3.8(4) . . . . ?
N10 C85 C86 C87 0.6(3) . . . . ?
N10 C85 C86 C100 175.9(3) . . . . ?
N10 C93 C94 N11 -48.4(5) . . . . ?
N11 C95 C96 C97 -58.0(5) . . . . ?
N12 C101 C102 C103 177.7(3) . . . . ?
N12 C101 C102 C107 -0.6(5) . . . . ?
N12 C101 C106 C105 -176.2(3) . . . . ?
N12 C101 C106 C110 4.7(5) . . . . ?
C57 N7 C64 C59 1.9(4) . . . . ?
C57 N7 C64 C63 -174.5(4) . . . . ?
C57 N7 C65 C66 90.6(4) . . . . ?
C57 C58 C59 C60 177.0(4) . . . . ?
C57 C58 C59 C64 -0.2(4) . . . . ?
C57 C58 C72 N9 -10.3(6) . . . . ?
C58 C59 C60 C61 -175.7(4) . . . . ?
C58 C59 C64 N7 -1.0(4) . . . . ?
C58 C59 C64 C63 175.8(3) . . . . ?
C59 C58 C72 N9 170.1(3) . . . . ?
C59 C60 C61 C62 0.0(7) . . . . ?
C60 C59 C64 N7 -178.7(3) . . . . ?
C60 C59 C64 C63 -1.9(5) . . . . ?
C60 C61 C62 C63 -0.6(7) . . . . ?
C61 C62 C63 C64 -0.1(7) . . . . ?
C62 C63 C64 N7 177.3(4) . . . . ?
C62 C63 C64 C59 1.4(6) . . . . ?
C64 N7 C57 Cu5 -151.4(2) . . . . ?
C64 N7 C57 Cu6 128.0(2) . . . . ?
C64 N7 C57 C58 -2.0(4) . . . . ?
C64 N7 C65 C66 -76.0(4) . . . . ?
C64 C59 C60 C61 1.2(6) . . . . ?
C65 N7 C57 Cu5 40.4(4) . . . . ?
C65 N7 C57 Cu6 -40.2(3) . . . . ?
C65 N7 C57 C58 -170.2(3) . . . . ?
C65 N7 C64 C59 169.8(3) . . . . ?
C65 N7 C64 C63 -6.6(6) . . . . ?
C66 N8 C67 C68 69.8(4) . . . . ?
C66 N8 C71 C70 -68.1(4) . . . . ?
C67 N8 C66 C65 103.5(3) . . . . ?
C67 N8 C71 C70 55.6(4) . . . . ?
C67 C68 C69 C70 -53.2(5) . . . . ?
C68 C69 C70 C71 53.8(5) . . . . ?
C69 C70 C71 N8 -56.3(5) . . . . ?
C71 N8 C66 C65 -134.3(3) . . . . ?
C71 N8 C67 C68 -54.1(4) . . . . ?
C72 N9 C73 C74 76.5(4) . . . . ?
C72 N9 C73 C78 -104.4(3) . . . . ?
C72 C58 C59 C60 -3.4(6) . . . . ?
C72 C58 C59 C64 179.4(3) . . . . ?
C73 N9 C72 C58 179.6(3) . . . . ?
C73 C74 C75 C76 -1.8(5) . . . . ?
C73 C74 C79 C80 -118.2(4) . . . . ?
C73 C74 C79 C81 116.9(4) . . . . ?
C73 C78 C82 C83 -141.4(3) . . . . ?
C73 C78 C82 C84 94.3(4) . . . . ?
C74 C73 C78 C77 -2.0(5) . . . . ?
C74 C73 C78 C82 -177.1(3) . . . . ?
C74 C75 C76 C77 0.1(6) . . . . ?
C75 C74 C79 C80 64.4(5) . . . . ?
C75 C74 C79 C81 -60.6(5) . . . . ?
C75 C76 C77 C78 0.8(6) . . . . ?
C76 C77 C78 C73 0.2(5) . . . . ?
C76 C77 C78 C82 175.3(3) . . . . ?
C77 C78 C82 C83 43.6(4) . . . . ?
C77 C78 C82 C84 -80.7(4) . . . . ?
C78 C73 C74 C75 2.8(5) . . . . ?
C78 C73 C74 C79 -174.7(3) . . . . ?
C79 C74 C75 C76 175.7(3) . . . . ?
C85 N10 C92 C87 1.1(3) . . . . ?
C85 N10 C92 C91 -177.9(3) . . . . ?
C85 N10 C93 C94 85.2(4) . . . . ?
C85 C86 C87 C88 -179.9(4) . . . . ?
C85 C86 C87 C92 0.0(3) . . . . ?
C85 C86 C100 N12 5.5(5) . . . . ?
C86 C87 C88 C89 -178.8(4) . . . . ?
C86 C87 C92 N10 -0.6(3) . . . . ?
C86 C87 C92 C91 178.4(3) . . . . ?
C87 C86 C100 N12 -179.9(3) . . . . ?
C87 C88 C89 C90 -0.5(6) . . . . ?
C88 C87 C92 N10 179.3(3) . . . . ?
C88 C87 C92 C91 -1.7(5) . . . . ?
C88 C89 C90 C91 -0.2(7) . . . . ?
C89 C90 C91 C92 0.0(6) . . . . ?
C90 C91 C92 N10 179.8(3) . . . . ?
C90 C91 C92 C87 1.0(5) . . . . ?
C92 N10 C85 Cu7 -147.5(2) . . . . ?
C92 N10 C85 Cu8 130.1(2) . . . . ?
C92 N10 C85 C86 -1.1(3) . . . . ?
C92 N10 C93 C94 -77.2(4) . . . . ?
C92 C87 C88 C89 1.4(5) . . . . ?
C93 N10 C85 Cu7 48.0(3) . . . . ?
C93 N10 C85 Cu8 -34.4(3) . . . . ?
C93 N10 C85 C86 -165.5(3) . . . . ?
C93 N10 C92 C87 165.2(3) . . . . ?
C93 N10 C92 C91 -13.7(5) . . . . ?
C94 N11 C95 C96 173.1(3) . . . . ?
C94 N11 C99 C98 -173.3(4) . . . . ?
C95 N11 C94 C93 104.9(4) . . . . ?
C95 N11 C99 C98 -56.6(5) . . . . ?
C95 C96 C97 C98 53.0(6) . . . . ?
C96 C97 C98 C99 -51.8(6) . . . . ?
C97 C98 C99 N11 55.3(5) . . . . ?
C99 N11 C94 C93 -138.3(4) . . . . ?
C99 N11 C95 C96 57.1(5) . . . . ?
C100 N12 C101 C102 -111.2(3) . . . . ?
C100 N12 C101 C106 68.2(4) . . . . ?
C100 C86 C87 C88 4.6(6) . . . . ?
C100 C86 C87 C92 -175.5(3) . . . . ?
C101 N12 C100 C86 -169.3(3) . . . . ?
C101 C102 C103 C104 -0.4(6) . . . . ?
C101 C102 C107 C108 122.0(4) . . . . ?
C101 C102 C107 C109 -114.2(4) . . . . ?
C101 C106 C110 C111 -108.3(4) . . . . ?
C101 C106 C110 C112 126.7(4) . . . . ?
C102 C101 C106 C105 3.2(5) . . . . ?
C102 C101 C106 C110 -175.9(3) . . . . ?
C102 C103 C104 C105 1.0(6) . . . . ?
C103 C102 C107 C108 -56.2(5) . . . . ?
C103 C102 C107 C109 67.6(5) . . . . ?
C103 C104 C105 C106 0.6(7) . . . . ?
C104 C105 C106 C101 -2.6(6) . . . . ?
C104 C105 C106 C110 176.5(4) . . . . ?
C105 C106 C110 C111 72.7(5) . . . . ?
C105 C106 C110 C112 -52.3(5) . . . . ?
C106 C101 C102 C103 -1.7(5) . . . . ?
C106 C101 C102 C107 180.0(3) . . . . ?
C107 C102 C103 C104 177.9(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 264 electrons were 
found in a volume of 1948Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
0.06[C4H8O] per Asymmetric Unit 
which account for 264 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.255 -0.083 0.492 412.6 66.3 '1.65 C4H8O'
2 -0.255 0.083 0.508 412.6 66.0 '1.65 C4H8O'
3 0.048 0.325 0.705 37.2 0.0 ?
4 0.245 0.417 0.008 412.6 66.0 '1.65 C4H8O'
5 -0.245 0.583 -0.008 412.6 66.4 '1.65 C4H8O'
6 0.031 0.526 0.800 28.2 0.0 ?
7 -0.031 0.474 0.200 28.2 0.0 ?
8 -0.048 0.675 0.295 37.2 0.0 ?
9 0.111 0.458 0.461 8.7 0.0 ?
10 0.133 0.431 0.350 7.3 0.0 ?
11 0.237 0.194 0.219 8.4 0.0 ?
12 0.262 0.694 0.281 8.4 0.0 ?
13 0.452 0.825 0.795 37.2 0.0 ?
14 0.367 0.931 0.150 7.3 0.0 ?
15 0.389 0.958 0.039 8.7 0.0 ?
16 0.469 0.026 0.700 28.2 0.0 ?
17 0.548 0.175 0.205 37.2 0.0 ?
18 0.531 -0.026 0.300 28.2 0.0 ?
19 0.611 0.042 0.961 8.7 0.0 ?
20 0.633 0.069 0.850 7.3 0.0 ?
21 0.738 0.306 0.719 8.4 0.0 ?
22 0.763 0.806 0.781 8.4 0.0 ?
23 0.867 0.569 0.650 7.3 0.0 ?
24 0.889 0.542 0.539 8.7 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
