# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
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#######################################################################

data_ds4_dark
_database_code_depnum_ccdc_archive 'CCDC 2178161'
loop_
_audit_author_name
_audit_author_address
'Joseph H. Reibenspies'
;Texas AM University
United States of America
;
_audit_update_record             
;
2022-06-09 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_vrf_PLAT029_ds4_dark            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.919 Why?  
RESPONSE: Synchrotron data collection with fixed detector postion.
;
_vrf_PLAT431_ds4_dark            
;
PROBLEM: Short Inter HL..A Contact  Br1A     ..O2B      .       3.04 Ang.  
RESPONSE: Non-bonding distance for Bromine to Oxygen atoms
;
_vrf_PLAT911_ds4_dark            
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        619 Report
RESPONSE: Synchrotron data collection with fixed detector postion.
;
_audit_creation_date             2022-03-04
_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         'C18 H18 Br Cu0.999 N4 O3, Cl O4'
_chemical_formula_sum            'C18 H18 Br Cl Cu N4 O7'
_chemical_formula_weight         581.26
_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 -0.0001 0.0005 '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 0.2880 0.9627 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0554 0.0529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2467 0.4706 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4468(6)
_cell_length_b                   14.4723(9)
_cell_length_c                   15.7916(10)
_cell_angle_alpha                83.2850(10)
_cell_angle_beta                 80.5070(10)
_cell_angle_gamma                89.6490(10)
_cell_volume                     2114.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9318
_cell_measurement_temperature    100
_cell_measurement_theta_max      15.08
_cell_measurement_theta_min      2.297
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1097 before and 0.0813 after correction.
The Ratio of minimum to maximum transmission is 0.8593.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.919
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45899
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         15.138
_diffrn_reflns_theta_min         1.057
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker '
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_source                   Synchrotron
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6474
_reflns_number_total             8155
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.273
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         8155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0730P)²+2.2615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1302
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A,H18B), C16B(H16C,H16D), C17B(H17C,
 H17D), C18B(H18C,H18D)
2.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C7A(H7A), C8A(H8A), C9A(H9A),
 C10A(H10A), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A), C2B(H2B), C3B(H3B),
  C4B(H4B), C5B(H5B), C7B(H7B), C8B(H8B), C9B(H9B), C10B(H10B), C12B(H12B),
 C13B(H13B), C14B(H14B), C15B(H15B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ShelXT
_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
Br1A Br 0.61042(5) 0.36081(4) 0.52536(3) 0.03079(15) Uani 1 1 d . . . . .
Cu1A Cu 0.43327(5) 0.45239(4) 0.69727(3) 0.0217(2) Uani 0.999(3) 1 d . . . . .
O1A O 0.5587(4) 0.4470(3) 0.5862(2) 0.0326(8) Uani 1 1 d . . . . .
O2A O 0.4819(4) 0.2818(3) 0.5495(3) 0.0495(12) Uani 1 1 d . . . . .
O3A O 0.7474(4) 0.3145(3) 0.5662(2) 0.0440(11) Uani 1 1 d . . . . .
N1A N 0.4744(4) 0.3379(3) 0.7819(2) 0.0232(9) Uani 1 1 d . . . . .
N2A N 0.2374(4) 0.4482(3) 0.6538(2) 0.0253(9) Uani 1 1 d . . . . .
N3A N 0.5305(4) 0.5743(3) 0.7124(2) 0.0233(9) Uani 1 1 d . . . . .
N4A N 0.3028(4) 0.4833(3) 0.8047(2) 0.0213(8) Uani 1 1 d . . . . .
C1A C 0.3756(4) 0.3257(4) 0.8548(3) 0.0228(10) Uani 1 1 d . . . . .
C2A C 0.3848(5) 0.2574(4) 0.9216(3) 0.0255(11) Uani 1 1 d . . . . .
H2A H 0.314920 0.251274 0.970939 0.031 Uiso 1 1 calc R U . . .
C3A C 0.5003(5) 0.1977(4) 0.9142(3) 0.0260(10) Uani 1 1 d . . . . .
H3A H 0.507810 0.149491 0.957668 0.031 Uiso 1 1 calc R U . . .
C4A C 0.6047(5) 0.2111(4) 0.8408(3) 0.0268(11) Uani 1 1 d . . . . .
H4A H 0.684945 0.173363 0.835297 0.032 Uiso 1 1 calc R U . . .
C5A C 0.5884(5) 0.2809(4) 0.7761(3) 0.0270(11) Uani 1 1 d . . . . .
H5A H 0.658279 0.289130 0.726787 0.032 Uiso 1 1 calc R U . . .
C6A C 0.1356(4) 0.4959(4) 0.7010(3) 0.0258(11) Uani 1 1 d . . . . .
C7A C -0.0032(4) 0.5042(4) 0.6827(3) 0.0294(12) Uani 1 1 d . . . . .
H7A H -0.071197 0.538827 0.714592 0.035 Uiso 1 1 calc R U . . .
C8A C -0.0373(5) 0.4598(4) 0.6159(3) 0.0334(13) Uani 1 1 d . . . . .
H8A H -0.129801 0.463510 0.602914 0.040 Uiso 1 1 calc R U . . .
C9A C 0.0650(5) 0.4100(4) 0.5684(3) 0.0301(12) Uani 1 1 d . . . . .
H9A H 0.042620 0.379401 0.523568 0.036 Uiso 1 1 calc R U . . .
C10A C 0.2017(5) 0.4065(4) 0.5890(3) 0.0261(11) Uani 1 1 d . . . . .
H10A H 0.271638 0.373827 0.556458 0.031 Uiso 1 1 calc R U . . .
C11A C 0.4892(4) 0.6033(4) 0.7911(3) 0.0237(10) Uani 1 1 d . . . . .
C12A C 0.5452(5) 0.6833(4) 0.8141(3) 0.0274(11) Uani 1 1 d . . . . .
H12A H 0.513768 0.702638 0.868129 0.033 Uiso 1 1 calc R U . . .
C13A C 0.6485(5) 0.7334(4) 0.7551(4) 0.0318(12) Uani 1 1 d . . . . .
H13A H 0.688171 0.786974 0.769440 0.038 Uiso 1 1 calc R U . . .
C14A C 0.6936(5) 0.7047(4) 0.6749(3) 0.0334(13) Uani 1 1 d . . . . .
H14A H 0.763901 0.737831 0.634842 0.040 Uiso 1 1 calc R U . . .
C15A C 0.6315(5) 0.6254(4) 0.6558(3) 0.0258(11) Uani 1 1 d . . . . .
H15A H 0.660398 0.606215 0.601499 0.031 Uiso 1 1 calc R U . . .
C16A C 0.2518(4) 0.3934(4) 0.8567(3) 0.0226(10) Uani 1 1 d . . . . .
H16A H 0.174422 0.367564 0.832928 0.027 Uiso 1 1 calc R U . . .
H16B H 0.215442 0.403830 0.915852 0.027 Uiso 1 1 calc R U . . .
C17A C 0.1821(4) 0.5382(4) 0.7750(3) 0.0234(10) Uani 1 1 d . . . . .
H17A H 0.212894 0.602239 0.756445 0.028 Uiso 1 1 calc R U . . .
H17B H 0.102161 0.537828 0.822316 0.028 Uiso 1 1 calc R U . . .
C18A C 0.3866(5) 0.5387(4) 0.8532(3) 0.0254(11) Uani 1 1 d . . . . .
H18A H 0.439586 0.497230 0.888994 0.030 Uiso 1 1 calc R U . . .
H18B H 0.321783 0.574414 0.890689 0.030 Uiso 1 1 calc R U . . .
Br1B Br 0.84865(4) 0.18254(4) 0.44846(3) 0.02505(14) Uani 1 1 d . . . . .
Cu1B Cu 0.77914(5) 0.06256(4) 0.29953(3) 0.02002(15) Uani 1 1 d . . . . .
O1B O 0.8696(3) 0.0848(3) 0.3980(2) 0.0296(8) Uani 1 1 d . . . . .
O2B O 0.7709(4) 0.2557(3) 0.3840(2) 0.0368(9) Uani 1 1 d . . . . .
O3B O 1.0138(3) 0.2165(3) 0.4458(3) 0.0400(10) Uani 1 1 d . . . . .
N1B N 0.5614(4) 0.0610(3) 0.3549(2) 0.0227(9) Uani 1 1 d . . . . .
N2B N 0.8757(3) -0.0657(3) 0.2902(2) 0.0204(8) Uani 1 1 d . . . . .
N3B N 0.8697(4) 0.1672(3) 0.2078(2) 0.0203(8) Uani 1 1 d . . . . .
N4B N 0.6965(3) 0.0262(3) 0.1979(2) 0.0204(8) Uani 1 1 d . . . . .
C1B C 0.4795(4) 0.0174(4) 0.3091(3) 0.0236(10) Uani 1 1 d . . . . .
C2B C 0.3288(4) 0.0114(4) 0.3313(3) 0.0302(12) Uani 1 1 d . . . . .
H2B H 0.273856 -0.016669 0.297452 0.036 Uiso 1 1 calc R U . . .
C3B C 0.2645(5) 0.0489(4) 0.4057(3) 0.0302(12) Uani 1 1 d . . . . .
H3B H 0.165582 0.044190 0.423273 0.036 Uiso 1 1 calc R U . . .
C4B C 0.3495(5) 0.0936(4) 0.4536(3) 0.0313(12) Uani 1 1 d . . . . .
H4B H 0.308422 0.119388 0.503023 0.038 Uiso 1 1 calc R U . . .
C5B C 0.4953(5) 0.0984(4) 0.4258(3) 0.0274(11) Uani 1 1 d . . . . .
H5B H 0.551585 0.128932 0.457207 0.033 Uiso 1 1 calc R U . . .
C6B C 0.8722(4) -0.0970(3) 0.2130(3) 0.0204(10) Uani 1 1 d . . . . .
C7B C 0.9398(5) -0.1790(4) 0.1906(3) 0.0261(11) Uani 1 1 d . . . . .
H7B H 0.935709 -0.199454 0.137387 0.031 Uiso 1 1 calc R U . . .
C8B C 1.0132(5) -0.2294(4) 0.2499(3) 0.0296(11) Uani 1 1 d . . . . .
H8B H 1.058793 -0.284425 0.237031 0.036 Uiso 1 1 calc R U . . .
C9B C 1.0173(5) -0.1960(4) 0.3291(3) 0.0292(11) Uani 1 1 d . . . . .
H9B H 1.066526 -0.228423 0.369329 0.035 Uiso 1 1 calc R U . . .
C10B C 0.9487(4) -0.1157(4) 0.3468(3) 0.0239(10) Uani 1 1 d . . . . .
H10B H 0.952023 -0.094235 0.399671 0.029 Uiso 1 1 calc R U . . .
C11B C 0.8031(4) 0.1783(4) 0.1378(3) 0.0211(10) Uani 1 1 d . . . . .
C12B C 0.8491(5) 0.2437(4) 0.0677(3) 0.0277(11) Uani 1 1 d . . . . .
H12B H 0.801987 0.249955 0.020062 0.033 Uiso 1 1 calc R U . . .
C13B C 0.9671(5) 0.2999(4) 0.0697(3) 0.0270(11) Uani 1 1 d . . . . .
H13B H 0.999202 0.344911 0.023574 0.032 Uiso 1 1 calc R U . . .
C14B C 1.0366(4) 0.2883(4) 0.1411(3) 0.0251(10) Uani 1 1 d . . . . .
H14B H 1.116456 0.324706 0.143191 0.030 Uiso 1 1 calc R U . . .
C15B C 0.9850(4) 0.2214(4) 0.2091(3) 0.0238(10) Uani 1 1 d . . . . .
H15B H 1.031063 0.213621 0.257129 0.029 Uiso 1 1 calc R U . . .
C16B C 0.5584(4) -0.0241(4) 0.2317(3) 0.0237(10) Uani 1 1 d . . . . .
H16C H 0.576905 -0.089237 0.248002 0.028 Uiso 1 1 calc R U . . .
H16D H 0.499153 -0.020465 0.186749 0.028 Uiso 1 1 calc R U . . .
C17B C 0.8015(4) -0.0335(4) 0.1501(3) 0.0216(10) Uani 1 1 d . . . . .
H17C H 0.873780 0.005107 0.111307 0.026 Uiso 1 1 calc R U . . .
H17D H 0.752992 -0.070316 0.115796 0.026 Uiso 1 1 calc R U . . .
C18B C 0.6746(4) 0.1146(4) 0.1428(3) 0.0233(10) Uani 1 1 d . . . . .
H18C H 0.587826 0.144491 0.167490 0.028 Uiso 1 1 calc R U . . .
H18D H 0.664383 0.101386 0.085228 0.028 Uiso 1 1 calc R U . . .
Cl1C Cl 0.77547(11) 0.44692(9) 0.90703(7) 0.0247(3) Uani 1 1 d . . . . .
O1C O 0.6521(3) 0.3963(3) 0.9556(2) 0.0311(9) Uani 1 1 d . . . . .
O2C O 0.7377(4) 0.5035(4) 0.8347(3) 0.0651(16) Uani 1 1 d . . . . .
O3C O 0.8846(4) 0.3826(3) 0.8776(2) 0.0375(9) Uani 1 1 d . . . . .
O4C O 0.8355(5) 0.5022(3) 0.9630(3) 0.0556(13) Uani 1 1 d . . . . .
Cl1D Cl 1.23104(11) 0.04882(9) 0.09175(7) 0.0236(3) Uani 1 1 d . . . . .
O1D O 1.1273(3) 0.0951(3) 0.0447(2) 0.0333(9) Uani 1 1 d . . . . .
O2D O 1.1605(4) -0.0026(4) 0.1707(2) 0.0516(13) Uani 1 1 d . . . . .
O3D O 1.3171(5) -0.0113(4) 0.0383(3) 0.0542(13) Uani 1 1 d . . . . .
O4D O 1.3261(4) 0.1166(3) 0.1130(2) 0.0429(10) Uani 1 1 d . . . . .


_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
Br1A O1A 1.684(4) . ?
Br1A O2A 1.640(4) . ?
Br1A O3A 1.644(4) . ?
Cu1A O1A 1.958(3) . ?
Cu1A N1A 2.080(4) . ?
Cu1A N2A 2.080(4) . ?
Cu1A N3A 2.050(4) . ?
Cu1A N4A 2.019(4) . ?
N1A C1A 1.352(6) . ?
N1A C5A 1.350(6) . ?
N2A C6A 1.354(6) . ?
N2A C10A 1.336(6) . ?
N3A C11A 1.354(6) . ?
N3A C15A 1.353(6) . ?
N4A C16A 1.493(6) . ?
N4A C17A 1.493(6) . ?
N4A C18A 1.485(6) . ?
C1A C2A 1.373(7) . ?
C1A C16A 1.520(6) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.386(7) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.389(7) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.377(7) . ?
C5A H5A 0.9300 . ?
C6A C7A 1.390(6) . ?
C6A C17A 1.508(6) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.380(7) . ?
C8A H8A 0.9300 . ?
C8A C9A 1.377(8) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.382(6) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.386(7) . ?
C11A C18A 1.504(6) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.378(7) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.379(8) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.378(8) . ?
C15A H15A 0.9300 . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
Br1B O1B 1.697(4) . ?
Br1B O2B 1.638(4) . ?
Br1B O3B 1.632(3) . ?
Cu1B O1B 1.953(3) . ?
Cu1B N1B 2.097(3) . ?
Cu1B N2B 2.073(4) . ?
Cu1B N3B 2.053(4) . ?
Cu1B N4B 2.019(4) . ?
N1B C1B 1.348(6) . ?
N1B C5B 1.358(6) . ?
N2B C6B 1.355(6) . ?
N2B C10B 1.358(6) . ?
N3B C11B 1.353(5) . ?
N3B C15B 1.351(6) . ?
N4B C16B 1.486(5) . ?
N4B C17B 1.482(6) . ?
N4B C18B 1.494(6) . ?
C1B C2B 1.410(6) . ?
C1B C16B 1.509(6) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.398(7) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.399(7) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.374(6) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.399(7) . ?
C6B C17B 1.507(6) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.392(7) . ?
C8B H8B 0.9300 . ?
C8B C9B 1.399(7) . ?
C9B H9B 0.9300 . ?
C9B C10B 1.363(7) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.384(7) . ?
C11B C18B 1.515(6) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.391(7) . ?
C13B H13B 0.9300 . ?
C13B C14B 1.390(7) . ?
C14B H14B 0.9300 . ?
C14B C15B 1.385(7) . ?
C15B H15B 0.9300 . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?
Cl1C O1C 1.438(3) . ?
Cl1C O2C 1.419(4) . ?
Cl1C O3C 1.441(4) . ?
Cl1C O4C 1.442(4) . ?
Cl1D O1D 1.441(3) . ?
Cl1D O2D 1.437(4) . ?
Cl1D O3D 1.438(4) . ?
Cl1D O4D 1.438(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2A Br1A O1A 106.18(19) . . ?
O2A Br1A O3A 105.6(2) . . ?
O3A Br1A O1A 103.88(19) . . ?
O1A Cu1A N1A 108.46(16) . . ?
O1A Cu1A N2A 97.92(15) . . ?
O1A Cu1A N3A 90.55(15) . . ?
O1A Cu1A N4A 169.42(17) . . ?
N2A Cu1A N1A 115.25(16) . . ?
N3A Cu1A N1A 115.05(15) . . ?
N3A Cu1A N2A 122.80(17) . . ?
N4A Cu1A N1A 81.29(16) . . ?
N4A Cu1A N2A 81.00(15) . . ?
N4A Cu1A N3A 81.35(15) . . ?
Br1A O1A Cu1A 133.9(2) . . ?
C1A N1A Cu1A 112.9(3) . . ?
C5A N1A Cu1A 129.1(3) . . ?
C5A N1A C1A 117.8(4) . . ?
C6A N2A Cu1A 111.6(3) . . ?
C10A N2A Cu1A 129.7(3) . . ?
C10A N2A C6A 118.7(4) . . ?
C11A N3A Cu1A 113.8(3) . . ?
C11A N3A C15A 117.8(4) . . ?
C15A N3A Cu1A 128.4(3) . . ?
C16A N4A Cu1A 107.3(3) . . ?
C16A N4A C17A 111.9(3) . . ?
C17A N4A Cu1A 106.7(3) . . ?
C18A N4A Cu1A 108.3(3) . . ?
C18A N4A C16A 111.1(4) . . ?
C18A N4A C17A 111.3(4) . . ?
N1A C1A C2A 123.1(4) . . ?
N1A C1A C16A 114.5(4) . . ?
C2A C1A C16A 122.4(4) . . ?
C1A C2A H2A 120.6 . . ?
C1A C2A C3A 118.7(4) . . ?
C3A C2A H2A 120.6 . . ?
C2A C3A H3A 120.6 . . ?
C2A C3A C4A 118.8(5) . . ?
C4A C3A H3A 120.6 . . ?
C3A C4A H4A 120.3 . . ?
C5A C4A C3A 119.4(5) . . ?
C5A C4A H4A 120.3 . . ?
N1A C5A C4A 122.1(4) . . ?
N1A C5A H5A 118.9 . . ?
C4A C5A H5A 118.9 . . ?
N2A C6A C7A 121.9(4) . . ?
N2A C6A C17A 115.7(4) . . ?
C7A C6A C17A 122.4(4) . . ?
C6A C7A H7A 120.9 . . ?
C8A C7A C6A 118.2(5) . . ?
C8A C7A H7A 120.9 . . ?
C7A C8A H8A 119.8 . . ?
C9A C8A C7A 120.3(4) . . ?
C9A C8A H8A 119.8 . . ?
C8A C9A H9A 120.8 . . ?
C8A C9A C10A 118.3(5) . . ?
C10A C9A H9A 120.8 . . ?
N2A C10A C9A 122.6(5) . . ?
N2A C10A H10A 118.7 . . ?
C9A C10A H10A 118.7 . . ?
N3A C11A C12A 122.3(4) . . ?
N3A C11A C18A 114.8(4) . . ?
C12A C11A C18A 122.8(4) . . ?
C11A C12A H12A 120.8 . . ?
C13A C12A C11A 118.4(5) . . ?
C13A C12A H12A 120.8 . . ?
C12A C13A H13A 119.8 . . ?
C14A C13A C12A 120.4(5) . . ?
C14A C13A H13A 119.8 . . ?
C13A C14A H14A 121.0 . . ?
C15A C14A C13A 118.0(5) . . ?
C15A C14A H14A 121.0 . . ?
N3A C15A C14A 123.1(4) . . ?
N3A C15A H15A 118.5 . . ?
C14A C15A H15A 118.5 . . ?
N4A C16A C1A 109.4(3) . . ?
N4A C16A H16A 109.8 . . ?
N4A C16A H16B 109.8 . . ?
C1A C16A H16A 109.8 . . ?
C1A C16A H16B 109.8 . . ?
H16A C16A H16B 108.2 . . ?
N4A C17A C6A 109.3(4) . . ?
N4A C17A H17A 109.8 . . ?
N4A C17A H17B 109.8 . . ?
C6A C17A H17A 109.8 . . ?
C6A C17A H17B 109.8 . . ?
H17A C17A H17B 108.3 . . ?
N4A C18A C11A 109.9(4) . . ?
N4A C18A H18A 109.7 . . ?
N4A C18A H18B 109.7 . . ?
C11A C18A H18A 109.7 . . ?
C11A C18A H18B 109.7 . . ?
H18A C18A H18B 108.2 . . ?
O2B Br1B O1B 104.43(17) . . ?
O3B Br1B O1B 102.75(18) . . ?
O3B Br1B O2B 109.6(2) . . ?
O1B Cu1B N1B 101.06(14) . . ?
O1B Cu1B N2B 92.64(15) . . ?
O1B Cu1B N3B 101.33(15) . . ?
O1B Cu1B N4B 173.82(16) . . ?
N2B Cu1B N1B 116.63(15) . . ?
N3B Cu1B N1B 122.34(16) . . ?
N3B Cu1B N2B 114.56(14) . . ?
N4B Cu1B N1B 81.80(14) . . ?
N4B Cu1B N2B 81.18(15) . . ?
N4B Cu1B N3B 81.47(15) . . ?
Br1B O1B Cu1B 124.6(2) . . ?
C1B N1B Cu1B 111.9(3) . . ?
C1B N1B C5B 118.2(4) . . ?
C5B N1B Cu1B 129.9(3) . . ?
C6B N2B Cu1B 112.6(3) . . ?
C6B N2B C10B 118.4(4) . . ?
C10B N2B Cu1B 128.8(3) . . ?
C11B N3B Cu1B 112.7(3) . . ?
C15B N3B Cu1B 128.3(3) . . ?
C15B N3B C11B 119.0(4) . . ?
C16B N4B Cu1B 108.1(3) . . ?
C16B N4B C18B 111.5(3) . . ?
C17B N4B Cu1B 108.2(2) . . ?
C17B N4B C16B 111.4(4) . . ?
C17B N4B C18B 110.8(3) . . ?
C18B N4B Cu1B 106.6(3) . . ?
N1B C1B C2B 122.3(4) . . ?
N1B C1B C16B 116.1(4) . . ?
C2B C1B C16B 121.6(4) . . ?
C1B C2B H2B 121.0 . . ?
C3B C2B C1B 118.0(4) . . ?
C3B C2B H2B 121.0 . . ?
C2B C3B H3B 120.2 . . ?
C2B C3B C4B 119.7(4) . . ?
C4B C3B H3B 120.2 . . ?
C3B C4B H4B 120.8 . . ?
C5B C4B C3B 118.3(5) . . ?
C5B C4B H4B 120.8 . . ?
N1B C5B C4B 123.5(5) . . ?
N1B C5B H5B 118.3 . . ?
C4B C5B H5B 118.3 . . ?
N2B C6B C7B 122.1(4) . . ?
N2B C6B C17B 115.5(4) . . ?
C7B C6B C17B 122.2(4) . . ?
C6B C7B H7B 120.7 . . ?
C8B C7B C6B 118.5(4) . . ?
C8B C7B H7B 120.7 . . ?
C7B C8B H8B 120.5 . . ?
C7B C8B C9B 118.9(5) . . ?
C9B C8B H8B 120.5 . . ?
C8B C9B H9B 120.3 . . ?
C10B C9B C8B 119.5(5) . . ?
C10B C9B H9B 120.3 . . ?
N2B C10B C9B 122.6(4) . . ?
N2B C10B H10B 118.7 . . ?
C9B C10B H10B 118.7 . . ?
N3B C11B C12B 122.1(4) . . ?
N3B C11B C18B 115.0(4) . . ?
C12B C11B C18B 122.9(4) . . ?
C11B C12B H12B 120.6 . . ?
C11B C12B C13B 118.7(4) . . ?
C13B C12B H12B 120.6 . . ?
C12B C13B H13B 120.3 . . ?
C14B C13B C12B 119.5(5) . . ?
C14B C13B H13B 120.3 . . ?
C13B C14B H14B 120.6 . . ?
C15B C14B C13B 118.8(4) . . ?
C15B C14B H14B 120.6 . . ?
N3B C15B C14B 122.0(4) . . ?
N3B C15B H15B 119.0 . . ?
C14B C15B H15B 119.0 . . ?
N4B C16B C1B 110.6(4) . . ?
N4B C16B H16C 109.5 . . ?
N4B C16B H16D 109.5 . . ?
C1B C16B H16C 109.5 . . ?
C1B C16B H16D 109.5 . . ?
H16C C16B H16D 108.1 . . ?
N4B C17B C6B 109.9(3) . . ?
N4B C17B H17C 109.7 . . ?
N4B C17B H17D 109.7 . . ?
C6B C17B H17C 109.7 . . ?
C6B C17B H17D 109.7 . . ?
H17C C17B H17D 108.2 . . ?
N4B C18B C11B 108.7(3) . . ?
N4B C18B H18C 109.9 . . ?
N4B C18B H18D 109.9 . . ?
C11B C18B H18C 109.9 . . ?
C11B C18B H18D 109.9 . . ?
H18C C18B H18D 108.3 . . ?
O1C Cl1C O3C 109.7(2) . . ?
O1C Cl1C O4C 109.2(2) . . ?
O2C Cl1C O1C 110.6(2) . . ?
O2C Cl1C O3C 109.4(3) . . ?
O2C Cl1C O4C 111.1(4) . . ?
O3C Cl1C O4C 106.8(3) . . ?
O2D Cl1D O1D 110.5(2) . . ?
O2D Cl1D O3D 111.0(3) . . ?
O3D Cl1D O1D 109.6(2) . . ?
O4D Cl1D O1D 109.7(3) . . ?
O4D Cl1D O2D 108.5(2) . . ?
O4D Cl1D O3D 107.4(3) . . ?

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
Cu1A N1A C1A C2A -176.7(4) . . . . ?
Cu1A N1A C1A C16A 3.9(5) . . . . ?
Cu1A N1A C5A C4A 175.6(3) . . . . ?
Cu1A N2A C6A C7A 178.7(4) . . . . ?
Cu1A N2A C6A C17A -1.9(6) . . . . ?
Cu1A N2A C10A C9A 179.6(4) . . . . ?
Cu1A N3A C11A C12A 178.7(4) . . . . ?
Cu1A N3A C11A C18A 3.0(5) . . . . ?
Cu1A N3A C15A C14A -177.1(4) . . . . ?
Cu1A N4A C16A C1A 41.0(4) . . . . ?
Cu1A N4A C17A C6A 41.3(4) . . . . ?
Cu1A N4A C18A C11A 37.0(5) . . . . ?
O2A Br1A O1A Cu1A 26.4(4) . . . . ?
O3A Br1A O1A Cu1A -84.8(3) . . . . ?
N1A C1A C2A C3A -0.3(7) . . . . ?
N1A C1A C16A N4A -30.0(5) . . . . ?
N2A C6A C7A C8A 2.0(8) . . . . ?
N2A C6A C17A N4A -26.3(6) . . . . ?
N3A C11A C12A C13A -1.3(7) . . . . ?
N3A C11A C18A N4A -26.7(6) . . . . ?
C1A N1A C5A C4A 1.2(7) . . . . ?
C1A C2A C3A C4A 2.1(7) . . . . ?
C2A C1A C16A N4A 150.6(4) . . . . ?
C2A C3A C4A C5A -2.3(7) . . . . ?
C3A C4A C5A N1A 0.7(7) . . . . ?
C5A N1A C1A C2A -1.4(7) . . . . ?
C5A N1A C1A C16A 179.2(4) . . . . ?
C6A N2A C10A C9A -0.1(8) . . . . ?
C6A C7A C8A C9A -1.0(8) . . . . ?
C7A C6A C17A N4A 153.1(5) . . . . ?
C7A C8A C9A C10A -0.5(8) . . . . ?
C8A C9A C10A N2A 1.1(8) . . . . ?
C10A N2A C6A C7A -1.5(8) . . . . ?
C10A N2A C6A C17A 177.9(4) . . . . ?
C11A N3A C15A C14A 0.3(7) . . . . ?
C11A C12A C13A C14A 0.6(7) . . . . ?
C12A C11A C18A N4A 157.7(4) . . . . ?
C12A C13A C14A C15A 0.5(8) . . . . ?
C13A C14A C15A N3A -1.0(8) . . . . ?
C15A N3A C11A C12A 0.9(7) . . . . ?
C15A N3A C11A C18A -174.8(4) . . . . ?
C16A N4A C17A C6A -75.8(4) . . . . ?
C16A N4A C18A C11A 154.6(4) . . . . ?
C16A C1A C2A C3A 179.1(4) . . . . ?
C17A N4A C16A C1A 157.8(4) . . . . ?
C17A N4A C18A C11A -80.0(4) . . . . ?
C17A C6A C7A C8A -177.3(5) . . . . ?
C18A N4A C16A C1A -77.2(4) . . . . ?
C18A N4A C17A C6A 159.3(4) . . . . ?
C18A C11A C12A C13A 174.0(4) . . . . ?
Cu1B N1B C1B C2B -176.9(4) . . . . ?
Cu1B N1B C1B C16B 2.4(6) . . . . ?
Cu1B N1B C5B C4B 178.5(4) . . . . ?
Cu1B N2B C6B C7B 175.6(3) . . . . ?
Cu1B N2B C6B C17B 0.5(4) . . . . ?
Cu1B N2B C10B C9B -174.4(3) . . . . ?
Cu1B N3B C11B C12B -178.6(4) . . . . ?
Cu1B N3B C11B C18B 2.0(5) . . . . ?
Cu1B N3B C15B C14B 178.3(3) . . . . ?
Cu1B N4B C16B C1B 36.5(5) . . . . ?
Cu1B N4B C17B C6B 37.9(4) . . . . ?
Cu1B N4B C18B C11B 41.6(4) . . . . ?
O2B Br1B O1B Cu1B -12.0(3) . . . . ?
O3B Br1B O1B Cu1B -126.4(2) . . . . ?
N1B C1B C2B C3B -2.8(8) . . . . ?
N1B C1B C16B N4B -26.0(6) . . . . ?
N2B C6B C7B C8B -0.3(7) . . . . ?
N2B C6B C17B N4B -25.6(5) . . . . ?
N3B C11B C12B C13B -0.3(7) . . . . ?
N3B C11B C18B N4B -29.3(5) . . . . ?
C1B N1B C5B C4B 0.4(8) . . . . ?
C1B C2B C3B C4B 2.3(8) . . . . ?
C2B C1B C16B N4B 153.3(5) . . . . ?
C2B C3B C4B C5B -0.5(8) . . . . ?
C3B C4B C5B N1B -0.9(8) . . . . ?
C5B N1B C1B C2B 1.5(8) . . . . ?
C5B N1B C1B C16B -179.2(5) . . . . ?
C6B N2B C10B C9B -0.5(6) . . . . ?
C6B C7B C8B C9B -0.3(7) . . . . ?
C7B C6B C17B N4B 159.3(4) . . . . ?
C7B C8B C9B C10B 0.5(7) . . . . ?
C8B C9B C10B N2B -0.1(7) . . . . ?
C10B N2B C6B C7B 0.7(6) . . . . ?
C10B N2B C6B C17B -174.4(4) . . . . ?
C11B N3B C15B C14B 0.3(7) . . . . ?
C11B C12B C13B C14B 0.8(7) . . . . ?
C12B C11B C18B N4B 151.3(4) . . . . ?
C12B C13B C14B C15B -0.8(7) . . . . ?
C13B C14B C15B N3B 0.3(7) . . . . ?
C15B N3B C11B C12B -0.3(7) . . . . ?
C15B N3B C11B C18B -179.7(4) . . . . ?
C16B N4B C17B C6B -80.8(4) . . . . ?
C16B N4B C18B C11B 159.4(4) . . . . ?
C16B C1B C2B C3B 177.9(5) . . . . ?
C17B N4B C16B C1B 155.3(4) . . . . ?
C17B N4B C18B C11B -75.9(4) . . . . ?
C17B C6B C7B C8B 174.5(4) . . . . ?
C18B N4B C16B C1B -80.4(5) . . . . ?
C18B N4B C17B C6B 154.5(3) . . . . ?
C18B C11B C12B C13B 179.1(4) . . . . ?

_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_ds4_light
_database_code_depnum_ccdc_archive 'CCDC 2178160'
loop_
_audit_author_name
_audit_author_address
'Joseph Reibenspies'
;Texas AM University
United States of America
;
_audit_update_record             
;
2022-10-17 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_vrf_THETM01_ds4_light           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Synchrotron data collection with a fixed detector postion.
;
_vrf_PLAT029_ds4_light           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.920 Why?  
RESPONSE: Synchrotron data collection with a fixed detector postion.
;
_vrf_PLAT431_ds4_light           
;
PROBLEM: Short Inter HL..A Contact  Br1B     ..O3A      .       2.84 Ang.  
RESPONSE: Non-bonding distance for bromine to oxygen atoms
;
_vrf_PLAT088_ds4_light           
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.09 Note  
RESPONSE: Synchrotron data collection with a fixed detector postion.
Large mosaic spread for irradiated crystal
;
_vrf_PLAT341_ds4_light           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02367 Ang.  
RESPONSE: Large mosaic spread for irradiated crystal
;
_vrf_PLAT911_ds4_light           
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.499        353 Report
RESPONSE: Synchrotron data collection with a fixed detector postion.
;
_audit_creation_date             2022-03-04
_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         'C18 H18 Br Cu N4 O3, Cl O4'
_chemical_formula_sum            'C18 H18 Br Cl Cu N4 O7'
_chemical_formula_weight         581.26
_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 -0.0001 0.0005 '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 0.2880 0.9627 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0554 0.0529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2467 0.4706 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4244(11)
_cell_length_b                   14.5899(18)
_cell_length_c                   15.7525(18)
_cell_angle_alpha                84.606(2)
_cell_angle_beta                 80.963(2)
_cell_angle_gamma                89.819(2)
_cell_volume                     2129.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4947
_cell_measurement_temperature    100
_cell_measurement_theta_max      11.81
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.7436
_exptl_absorpt_correction_T_min  0.6359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0965 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.8552.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13380
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        11.900
_diffrn_reflns_theta_max         11.900
_diffrn_reflns_theta_min         0.815
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_source                   Synchrotron
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3232
_reflns_number_total             4093
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.158
_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     577
_refine_ls_number_reflns         4093
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0896
_refine_ls_restrained_S_all      1.067
_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)+(0.1693P)²+18.6438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2600
_refine_ls_wR_factor_ref         0.2757
_refine_special_details          ?
_olex2_refinement_description    
;
1. a fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16A(H16C,H16D), C17A(H17C,H17D), C18A(H18C,H18D), C16B(H16A,H16B), C17B(H17A,
 H17B), C18B(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C7A(H7A), C8A(H8A), C9A(H9A),
 C10A(H10A), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A), C2B(H2B), C3B(H3B),
  C4B(H4B), C5B(H5B), C7B(H7B), C8B(H8B), C9B(H9B), C10B(H10B), C12B(H12B),
 C13B(H13B), C14B(H14B), C15B(H15B)
;
_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
Br1A Br 0.3884(2) 0.64034(19) 0.47176(17) 0.1086(9) Uani 1 1 d . . . . .
Cu1A Cu 0.56267(18) 0.55160(13) 0.29942(13) 0.0596(7) Uani 1 1 d . . . . .
O1A O 0.4256(12) 0.5697(10) 0.4143(9) 0.097(4) Uani 1 1 d . . . . .
O2A O 0.491(2) 0.7211(9) 0.4387(10) 0.126(6) Uani 1 1 d . . . . .
O3A O 0.2560(15) 0.6869(14) 0.4362(14) 0.151(8) Uani 1 1 d . . . . .
N1A N 0.7567(13) 0.5543(9) 0.3461(9) 0.061(3) Uani 1 1 d . . . . .
N2A N 0.5243(12) 0.6641(7) 0.2137(8) 0.052(3) Uani 1 1 d . . . . .
N3A N 0.4678(12) 0.4286(8) 0.2859(9) 0.057(3) Uani 1 1 d . . . . .
N4A N 0.6938(11) 0.5180(7) 0.1929(7) 0.049(3) Uani 1 1 d . . . . .
C1A C 0.8580(15) 0.5066(11) 0.2974(12) 0.066(5) Uani 1 1 d . . . . .
C2A C 0.9980(18) 0.4999(12) 0.3183(13) 0.075(5) Uani 1 1 d . . . . .
H2A H 1.069204 0.466776 0.284469 0.090 Uiso 1 1 calc R U . . .
C3A C 1.0293(18) 0.5388(13) 0.3834(13) 0.076(5) Uani 1 1 d . . . . .
H3A H 1.123227 0.532385 0.397910 0.091 Uiso 1 1 calc R U . . .
C4A C 0.929(2) 0.5895(13) 0.4325(13) 0.081(6) Uani 1 1 d . . . . .
H4A H 0.953567 0.618734 0.479667 0.098 Uiso 1 1 calc R U . . .
C5A C 0.7926(17) 0.5966(12) 0.4114(12) 0.072(5) Uani 1 1 d . . . . .
H5A H 0.723110 0.632230 0.443855 0.086 Uiso 1 1 calc R U . . .
C6A C 0.6201(14) 0.6728(10) 0.1431(11) 0.054(4) Uani 1 1 d . . . . .
C7A C 0.6128(17) 0.7409(10) 0.0767(12) 0.062(4) Uani 1 1 d . . . . .
H7A H 0.684686 0.746643 0.026893 0.075 Uiso 1 1 calc R U . . .
C8A C 0.4989(17) 0.8002(10) 0.0847(12) 0.063(4) Uani 1 1 d . . . . .
H8A H 0.490811 0.848562 0.041029 0.076 Uiso 1 1 calc R U . . .
C9A C 0.3979(16) 0.7877(11) 0.1568(13) 0.067(5) Uani 1 1 d . . . . .
H9A H 0.316386 0.826408 0.162915 0.081 Uiso 1 1 calc R U . . .
C10A C 0.4129(16) 0.7205(10) 0.2197(12) 0.060(4) Uani 1 1 d . . . . .
H10A H 0.341589 0.713293 0.269809 0.072 Uiso 1 1 calc R U . . .
C11A C 0.5085(14) 0.3985(9) 0.2086(11) 0.054(4) Uani 1 1 d . . . . .
C12A C 0.4579(16) 0.3185(11) 0.1882(13) 0.067(5) Uani 1 1 d . . . . .
H12A H 0.493125 0.296865 0.133880 0.080 Uiso 1 1 calc R U . . .
C13A C 0.357(2) 0.2686(12) 0.2445(16) 0.081(6) Uani 1 1 d . . . . .
H13A H 0.318660 0.213530 0.229123 0.098 Uiso 1 1 calc R U . . .
C14A C 0.3130(19) 0.2982(14) 0.3225(17) 0.093(7) Uani 1 1 d . . . . .
H14A H 0.243309 0.263828 0.363123 0.111 Uiso 1 1 calc R U . . .
C15A C 0.3705(16) 0.3804(12) 0.3434(12) 0.070(5) Uani 1 1 d . . . . .
H15A H 0.340050 0.401592 0.398461 0.084 Uiso 1 1 calc R U . . .
C16A C 0.8138(15) 0.4638(11) 0.2242(12) 0.070(5) Uani 1 1 d . . . . .
H16C H 0.781614 0.399484 0.242789 0.084 Uiso 1 1 calc R U . . .
H16D H 0.896354 0.462845 0.176883 0.084 Uiso 1 1 calc R U . . .
C17A C 0.7473(15) 0.6037(10) 0.1417(11) 0.061(4) Uani 1 1 d . . . . .
H17C H 0.784492 0.591276 0.081605 0.073 Uiso 1 1 calc R U . . .
H17D H 0.826532 0.630017 0.166600 0.073 Uiso 1 1 calc R U . . .
C18A C 0.6088(16) 0.4609(9) 0.1481(10) 0.058(4) Uani 1 1 d . . . . .
H18C H 0.674214 0.423883 0.109752 0.070 Uiso 1 1 calc R U . . .
H18D H 0.553191 0.501187 0.111553 0.070 Uiso 1 1 calc R U . . .
Br1B Br 0.14175(19) 0.81329(15) 0.55505(14) 0.0880(7) Uani 1 1 d . . . . .
Cu1B Cu 0.21210(17) 0.93534(11) 0.70269(12) 0.0523(6) Uani 1 1 d . . . . .
O1B O 0.1055(9) 0.9007(6) 0.5937(6) 0.056(3) Uani 1 1 d . . . . .
O2B O 0.2248(16) 0.7430(9) 0.6161(11) 0.114(5) Uani 1 1 d . . . . .
O3B O -0.0146(15) 0.7783(12) 0.5596(12) 0.126(6) Uani 1 1 d . . . . .
N1B N 0.4276(12) 0.9370(8) 0.6462(8) 0.057(3) Uani 1 1 d . . . . .
N2B N 0.1177(11) 1.0633(7) 0.7122(9) 0.049(3) Uani 1 1 d . . . . .
N3B N 0.1273(11) 0.8322(7) 0.7938(8) 0.046(3) Uani 1 1 d . . . . .
N4B N 0.2988(11) 0.9754(7) 0.8026(8) 0.051(3) Uani 1 1 d . . . . .
C1B C 0.5109(16) 0.9827(10) 0.6918(11) 0.062(4) Uani 1 1 d . . . . .
C2B C 0.6617(17) 0.9889(11) 0.6671(14) 0.076(5) Uani 1 1 d . . . . .
H2B H 0.719406 1.018741 0.700781 0.091 Uiso 1 1 calc R U . . .
C3B C 0.724(2) 0.9511(13) 0.5932(15) 0.087(6) Uani 1 1 d . . . . .
H3B H 0.824780 0.956069 0.574927 0.104 Uiso 1 1 calc R U . . .
C4B C 0.6392(19) 0.9059(13) 0.5457(14) 0.085(6) Uani 1 1 d . . . . .
H4B H 0.680445 0.878504 0.495276 0.101 Uiso 1 1 calc R U . . .
C5B C 0.4913(18) 0.9018(12) 0.5742(13) 0.076(5) Uani 1 1 d . . . . .
H5B H 0.432362 0.872565 0.540838 0.092 Uiso 1 1 calc R U . . .
C6B C 0.1222(13) 1.0953(9) 0.7880(11) 0.051(4) Uani 1 1 d . . . . .
C7B C 0.0595(15) 1.1779(10) 0.8094(11) 0.059(4) Uani 1 1 d . . . . .
H7B H 0.064721 1.200105 0.863611 0.071 Uiso 1 1 calc R U . . .
C8B C -0.0112(16) 1.2275(11) 0.7490(13) 0.070(5) Uani 1 1 d . . . . .
H8B H -0.053513 1.284867 0.761293 0.084 Uiso 1 1 calc R U . . .
C9B C -0.0197(16) 1.1928(12) 0.6707(13) 0.070(5) Uani 1 1 d . . . . .
H9B H -0.069905 1.224748 0.629399 0.084 Uiso 1 1 calc R U . . .
C10B C 0.0471(16) 1.1105(10) 0.6550(12) 0.062(4) Uani 1 1 d . . . . .
H10B H 0.042939 1.086275 0.601515 0.075 Uiso 1 1 calc R U . . .
C11B C 0.1938(14) 0.8253(10) 0.8635(11) 0.055(4) Uani 1 1 d . . . . .
C12B C 0.1519(17) 0.7604(10) 0.9341(11) 0.066(5) Uani 1 1 d . . . . .
H12B H 0.200079 0.755268 0.982922 0.079 Uiso 1 1 calc R U . . .
C13B C 0.0340(17) 0.7027(11) 0.9287(12) 0.065(5) Uani 1 1 d . . . . .
H13B H 0.002683 0.656451 0.974350 0.078 Uiso 1 1 calc R U . . .
C14B C -0.0336(15) 0.7125(10) 0.8604(12) 0.061(4) Uani 1 1 d . . . . .
H14B H -0.115200 0.675361 0.857853 0.073 Uiso 1 1 calc R U . . .
C15B C 0.0172(16) 0.7777(10) 0.7930(11) 0.057(4) Uani 1 1 d . . . . .
H15B H -0.029942 0.783252 0.743779 0.068 Uiso 1 1 calc R U . . .
C16B C 0.4326(15) 1.0238(10) 0.7686(11) 0.059(4) Uani 1 1 d . . . . .
H16A H 0.494357 1.021843 0.814131 0.071 Uiso 1 1 calc R U . . .
H16B H 0.412329 1.089139 0.752257 0.071 Uiso 1 1 calc R U . . .
C17B C 0.1922(16) 1.0341(10) 0.8488(11) 0.060(4) Uani 1 1 d . . . . .
H17A H 0.240054 1.071891 0.885286 0.072 Uiso 1 1 calc R U . . .
H17B H 0.118450 0.994968 0.887065 0.072 Uiso 1 1 calc R U . . .
C18B C 0.3194(15) 0.8895(10) 0.8590(11) 0.061(4) Uani 1 1 d . . . . .
H18A H 0.328336 0.905244 0.917706 0.073 Uiso 1 1 calc R U . . .
H18B H 0.408949 0.858984 0.835235 0.073 Uiso 1 1 calc R U . . .
Cl1C Cl 0.2208(4) 0.5528(2) 0.0961(3) 0.0517(10) Uani 1 1 d . . . . .
O1C O 0.2572(13) 0.5034(12) 0.1678(10) 0.123(6) Uani 1 1 d . . . . .
O2C O 0.3399(10) 0.6026(7) 0.0470(7) 0.066(3) Uani 1 1 d . . . . .
O3C O 0.1540(17) 0.5008(10) 0.0409(11) 0.125(6) Uani 1 1 d . . . . .
O4C O 0.1164(12) 0.6184(8) 0.1253(8) 0.084(4) Uani 1 1 d . . . . .
Cl1D Cl -0.2340(4) 0.9515(2) 0.9053(3) 0.0556(10) Uani 1 1 d . . . . .
O1D O -0.3261(14) 0.8820(10) 0.8838(10) 0.104(4) Uani 1 1 d . . . . .
O2D O -0.322(2) 1.0069(11) 0.9572(12) 0.144(7) Uani 1 1 d . . . . .
O3D O -0.1340(11) 0.9058(7) 0.9538(7) 0.072(3) Uani 1 1 d . . . . .
O4D O -0.1647(14) 0.9950(11) 0.8281(10) 0.111(5) Uani 1 1 d . . . . .


_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
Br1A O1A 1.442(12) . ?
Br1A O2A 1.524(15) . ?
Br1A O3A 1.573(16) . ?
Cu1A O1A 2.089(11) . ?
Cu1A N1A 2.078(13) . ?
Cu1A N2A 2.093(12) . ?
Cu1A N3A 2.051(12) . ?
Cu1A N4A 2.020(10) . ?
N1A C1A 1.36(2) . ?
N1A C5A 1.34(2) . ?
N2A C6A 1.31(2) . ?
N2A C10A 1.329(18) . ?
N3A C11A 1.33(2) . ?
N3A C15A 1.33(2) . ?
N4A C16A 1.499(19) . ?
N4A C17A 1.467(18) . ?
N4A C18A 1.458(18) . ?
C1A C2A 1.41(2) . ?
C1A C16A 1.48(2) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.29(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.38(3) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.38(2) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.38(2) . ?
C6A C17A 1.56(2) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.37(2) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.36(2) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.35(2) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.35(2) . ?
C11A C18A 1.48(2) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.35(3) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.34(3) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.40(3) . ?
C15A H15A 0.9500 . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
Br1B O1B 1.479(9) . ?
Br1B O2B 1.623(17) . ?
Br1B O3B 1.550(14) . ?
Cu1B O1B 2.219(11) . ?
Cu1B N1B 2.085(11) . ?
Cu1B N2B 2.074(11) . ?
Cu1B N3B 2.050(11) . ?
Cu1B N4B 2.017(12) . ?
N1B C1B 1.36(2) . ?
N1B C5B 1.34(2) . ?
N2B C6B 1.330(19) . ?
N2B C10B 1.34(2) . ?
N3B C11B 1.343(19) . ?
N3B C15B 1.312(18) . ?
N4B C16B 1.449(18) . ?
N4B C17B 1.467(18) . ?
N4B C18B 1.497(19) . ?
C1B C2B 1.41(2) . ?
C1B C16B 1.49(2) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.38(3) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.38(3) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.40(2) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.39(2) . ?
C6B C17B 1.48(2) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.39(2) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.39(2) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.38(2) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.40(2) . ?
C11B C18B 1.50(2) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.41(2) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.33(2) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.38(2) . ?
C15B H15B 0.9500 . ?
C16B H16A 0.9900 . ?
C16B H16B 0.9900 . ?
C17B H17A 0.9900 . ?
C17B H17B 0.9900 . ?
C18B H18A 0.9900 . ?
C18B H18B 0.9900 . ?
Cl1C O1C 1.370(14) . ?
Cl1C O2C 1.419(10) . ?
Cl1C O3C 1.425(15) . ?
Cl1C O4C 1.424(12) . ?
Cl1D O1D 1.434(14) . ?
Cl1D O2D 1.386(16) . ?
Cl1D O3D 1.430(12) . ?
Cl1D O4D 1.384(14) . ?

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
O1A Br1A O2A 106.4(6) . . ?
O1A Br1A O3A 102.3(9) . . ?
O2A Br1A O3A 94.5(11) . . ?
O1A Cu1A N2A 105.0(6) . . ?
N1A Cu1A O1A 98.3(5) . . ?
N1A Cu1A N2A 115.9(5) . . ?
N3A Cu1A O1A 92.9(5) . . ?
N3A Cu1A N1A 120.5(5) . . ?
N3A Cu1A N2A 116.9(5) . . ?
N4A Cu1A O1A 173.2(5) . . ?
N4A Cu1A N1A 81.5(5) . . ?
N4A Cu1A N2A 81.1(5) . . ?
N4A Cu1A N3A 81.5(5) . . ?
Br1A O1A Cu1A 139.0(8) . . ?
C1A N1A Cu1A 110.5(12) . . ?
C5A N1A Cu1A 130.0(10) . . ?
C5A N1A C1A 119.5(14) . . ?
C6A N2A Cu1A 112.9(9) . . ?
C6A N2A C10A 118.6(14) . . ?
C10A N2A Cu1A 128.3(11) . . ?
C11A N3A Cu1A 113.2(10) . . ?
C11A N3A C15A 119.4(14) . . ?
C15A N3A Cu1A 127.4(13) . . ?
C16A N4A Cu1A 106.4(10) . . ?
C17A N4A Cu1A 108.1(8) . . ?
C17A N4A C16A 111.3(11) . . ?
C18A N4A Cu1A 106.5(8) . . ?
C18A N4A C16A 110.6(11) . . ?
C18A N4A C17A 113.6(12) . . ?
N1A C1A C2A 119.6(18) . . ?
N1A C1A C16A 117.3(13) . . ?
C2A C1A C16A 123.1(15) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0(17) . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 119.3 . . ?
C2A C3A C4A 121.3(17) . . ?
C4A C3A H3A 119.3 . . ?
C3A C4A H4A 120.7 . . ?
C5A C4A C3A 119(2) . . ?
C5A C4A H4A 120.7 . . ?
N1A C5A C4A 121.0(18) . . ?
N1A C5A H5A 119.5 . . ?
C4A C5A H5A 119.5 . . ?
N2A C6A C7A 122.5(13) . . ?
N2A C6A C17A 115.0(14) . . ?
C7A C6A C17A 122.4(14) . . ?
C6A C7A H7A 120.9 . . ?
C8A C7A C6A 118.2(16) . . ?
C8A C7A H7A 120.9 . . ?
C7A C8A H8A 120.9 . . ?
C9A C8A C7A 118.3(16) . . ?
C9A C8A H8A 120.9 . . ?
C8A C9A H9A 119.8 . . ?
C10A C9A C8A 120.3(15) . . ?
C10A C9A H9A 119.8 . . ?
N2A C10A C9A 122.0(16) . . ?
N2A C10A H10A 119.0 . . ?
C9A C10A H10A 119.0 . . ?
N3A C11A C12A 121.5(15) . . ?
N3A C11A C18A 114.5(12) . . ?
C12A C11A C18A 123.9(16) . . ?
C11A C12A H12A 119.7 . . ?
C11A C12A C13A 120.6(18) . . ?
C13A C12A H12A 119.7 . . ?
C12A C13A H13A 120.5 . . ?
C14A C13A C12A 118.9(18) . . ?
C14A C13A H13A 120.5 . . ?
C13A C14A H14A 120.2 . . ?
C13A C14A C15A 119.5(18) . . ?
C15A C14A H14A 120.2 . . ?
N3A C15A C14A 120.0(19) . . ?
N3A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
N4A C16A H16C 109.8 . . ?
N4A C16A H16D 109.8 . . ?
C1A C16A N4A 109.2(12) . . ?
C1A C16A H16C 109.8 . . ?
C1A C16A H16D 109.8 . . ?
H16C C16A H16D 108.3 . . ?
N4A C17A C6A 108.1(11) . . ?
N4A C17A H17C 110.1 . . ?
N4A C17A H17D 110.1 . . ?
C6A C17A H17C 110.1 . . ?
C6A C17A H17D 110.1 . . ?
H17C C17A H17D 108.4 . . ?
N4A C18A C11A 112.3(13) . . ?
N4A C18A H18C 109.1 . . ?
N4A C18A H18D 109.1 . . ?
C11A C18A H18C 109.1 . . ?
C11A C18A H18D 109.1 . . ?
H18C C18A H18D 107.9 . . ?
O1B Br1B O2B 112.2(7) . . ?
O1B Br1B O3B 96.8(7) . . ?
O3B Br1B O2B 109.1(9) . . ?
N1B Cu1B O1B 101.2(4) . . ?
N2B Cu1B O1B 95.0(4) . . ?
N2B Cu1B N1B 115.6(4) . . ?
N3B Cu1B O1B 99.3(4) . . ?
N3B Cu1B N1B 121.7(5) . . ?
N3B Cu1B N2B 116.1(4) . . ?
N4B Cu1B O1B 175.5(4) . . ?
N4B Cu1B N1B 81.5(5) . . ?
N4B Cu1B N2B 80.6(5) . . ?
N4B Cu1B N3B 82.1(5) . . ?
Br1B O1B Cu1B 118.9(5) . . ?
C1B N1B Cu1B 111.6(10) . . ?
C5B N1B Cu1B 130.2(11) . . ?
C5B N1B C1B 118.2(13) . . ?
C6B N2B Cu1B 112.6(9) . . ?
C6B N2B C10B 119.5(12) . . ?
C10B N2B Cu1B 127.7(11) . . ?
C11B N3B Cu1B 112.7(9) . . ?
C15B N3B Cu1B 128.6(11) . . ?
C15B N3B C11B 118.7(13) . . ?
C16B N4B Cu1B 108.4(9) . . ?
C16B N4B C17B 112.6(11) . . ?
C16B N4B C18B 112.7(11) . . ?
C17B N4B Cu1B 106.4(9) . . ?
C17B N4B C18B 110.0(12) . . ?
C18B N4B Cu1B 106.3(8) . . ?
N1B C1B C2B 121.1(15) . . ?
N1B C1B C16B 115.5(13) . . ?
C2B C1B C16B 123.4(15) . . ?
C1B C2B H2B 120.5 . . ?
C3B C2B C1B 119.1(17) . . ?
C3B C2B H2B 120.5 . . ?
C2B C3B H3B 120.0 . . ?
C2B C3B C4B 120.0(17) . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B H4B 121.1 . . ?
C3B C4B C5B 117.9(19) . . ?
C5B C4B H4B 121.1 . . ?
N1B C5B C4B 123.7(18) . . ?
N1B C5B H5B 118.2 . . ?
C4B C5B H5B 118.2 . . ?
N2B C6B C7B 122.0(14) . . ?
N2B C6B C17B 115.0(12) . . ?
C7B C6B C17B 122.9(16) . . ?
C6B C7B H7B 120.9 . . ?
C6B C7B C8B 118.1(16) . . ?
C8B C7B H7B 120.9 . . ?
C7B C8B H8B 120.0 . . ?
C9B C8B C7B 119.9(15) . . ?
C9B C8B H8B 120.0 . . ?
C8B C9B H9B 121.1 . . ?
C10B C9B C8B 117.8(16) . . ?
C10B C9B H9B 121.1 . . ?
N2B C10B C9B 122.6(16) . . ?
N2B C10B H10B 118.7 . . ?
C9B C10B H10B 118.7 . . ?
N3B C11B C12B 122.2(14) . . ?
N3B C11B C18B 115.3(13) . . ?
C12B C11B C18B 122.4(16) . . ?
C11B C12B H12B 121.8 . . ?
C11B C12B C13B 116.3(16) . . ?
C13B C12B H12B 121.8 . . ?
C12B C13B H13B 119.7 . . ?
C14B C13B C12B 120.7(16) . . ?
C14B C13B H13B 119.7 . . ?
C13B C14B H14B 120.6 . . ?
C13B C14B C15B 118.8(15) . . ?
C15B C14B H14B 120.6 . . ?
N3B C15B C14B 123.3(16) . . ?
N3B C15B H15B 118.4 . . ?
C14B C15B H15B 118.4 . . ?
N4B C16B C1B 111.8(11) . . ?
N4B C16B H16A 109.3 . . ?
N4B C16B H16B 109.3 . . ?
C1B C16B H16A 109.3 . . ?
C1B C16B H16B 109.3 . . ?
H16A C16B H16B 107.9 . . ?
N4B C17B C6B 111.3(14) . . ?
N4B C17B H17A 109.4 . . ?
N4B C17B H17B 109.4 . . ?
C6B C17B H17A 109.4 . . ?
C6B C17B H17B 109.4 . . ?
H17A C17B H17B 108.0 . . ?
N4B C18B C11B 109.8(12) . . ?
N4B C18B H18A 109.7 . . ?
N4B C18B H18B 109.7 . . ?
C11B C18B H18A 109.7 . . ?
C11B C18B H18B 109.7 . . ?
H18A C18B H18B 108.2 . . ?
O1C Cl1C O2C 112.0(7) . . ?
O1C Cl1C O3C 115.2(11) . . ?
O1C Cl1C O4C 107.4(9) . . ?
O2C Cl1C O3C 109.3(7) . . ?
O2C Cl1C O4C 107.3(7) . . ?
O4C Cl1C O3C 105.1(9) . . ?
O2D Cl1D O1D 105.8(11) . . ?
O2D Cl1D O3D 109.7(9) . . ?
O3D Cl1D O1D 107.2(8) . . ?
O4D Cl1D O1D 106.9(10) . . ?
O4D Cl1D O2D 115.5(11) . . ?
O4D Cl1D O3D 111.2(8) . . ?

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
Cu1A N1A C1A C2A -180.0(12) . . . . ?
Cu1A N1A C1A C16A -0.1(17) . . . . ?
Cu1A N1A C5A C4A 179.8(12) . . . . ?
Cu1A N2A C6A C7A 178.1(11) . . . . ?
Cu1A N2A C6A C17A -5.0(15) . . . . ?
Cu1A N2A C10A C9A -176.2(11) . . . . ?
Cu1A N3A C11A C12A 179.6(11) . . . . ?
Cu1A N3A C11A C18A -2.1(15) . . . . ?
Cu1A N3A C15A C14A 178.1(11) . . . . ?
Cu1A N4A C16A C1A -41.1(14) . . . . ?
Cu1A N4A C17A C6A -41.1(13) . . . . ?
Cu1A N4A C18A C11A -37.2(13) . . . . ?
O2A Br1A O1A Cu1A -5.7(17) . . . . ?
O3A Br1A O1A Cu1A 92.9(15) . . . . ?
N1A C1A C2A C3A 0(3) . . . . ?
N1A C1A C16A N4A 28(2) . . . . ?
N2A C6A C7A C8A -2(2) . . . . ?
N2A C6A C17A N4A 30.9(17) . . . . ?
N3A C11A C12A C13A 4(2) . . . . ?
N3A C11A C18A N4A 26.9(17) . . . . ?
C1A N1A C5A C4A -3(2) . . . . ?
C1A C2A C3A C4A -2(3) . . . . ?
C2A C1A C16A N4A -152.4(15) . . . . ?
C2A C3A C4A C5A 1(3) . . . . ?
C3A C4A C5A N1A 1(2) . . . . ?
C5A N1A C1A C2A 2(2) . . . . ?
C5A N1A C1A C16A -177.9(15) . . . . ?
C6A N2A C10A C9A -2(2) . . . . ?
C6A C7A C8A C9A -1(2) . . . . ?
C7A C6A C17A N4A -152.2(13) . . . . ?
C7A C8A C9A C10A 2(2) . . . . ?
C8A C9A C10A N2A -1(2) . . . . ?
C10A N2A C6A C7A 3(2) . . . . ?
C10A N2A C6A C17A 180.0(12) . . . . ?
C11A N3A C15A C14A 1(2) . . . . ?
C11A C12A C13A C14A -3(3) . . . . ?
C12A C11A C18A N4A -154.8(13) . . . . ?
C12A C13A C14A C15A 1(3) . . . . ?
C13A C14A C15A N3A 0(2) . . . . ?
C15A N3A C11A C12A -3(2) . . . . ?
C15A N3A C11A C18A 175.8(12) . . . . ?
C16A N4A C17A C6A -157.5(12) . . . . ?
C16A N4A C18A C11A 78.0(14) . . . . ?
C16A C1A C2A C3A -179.8(17) . . . . ?
C17A N4A C16A C1A 76.4(16) . . . . ?
C17A N4A C18A C11A -156.1(11) . . . . ?
C17A C6A C7A C8A -178.2(12) . . . . ?
C18A N4A C16A C1A -156.4(13) . . . . ?
C18A N4A C17A C6A 76.9(14) . . . . ?
C18A C11A C12A C13A -174.5(14) . . . . ?
Cu1B N1B C1B C2B 177.4(12) . . . . ?
Cu1B N1B C1B C16B -2.1(17) . . . . ?
Cu1B N1B C5B C4B -177.8(12) . . . . ?
Cu1B N2B C6B C7B -177.1(10) . . . . ?
Cu1B N2B C6B C17B 0.0(14) . . . . ?
Cu1B N2B C10B C9B 175.7(11) . . . . ?
Cu1B N3B C11B C12B 179.1(10) . . . . ?
Cu1B N3B C11B C18B -3.2(14) . . . . ?
Cu1B N3B C15B C14B -177.4(10) . . . . ?
Cu1B N4B C16B C1B -36.3(14) . . . . ?
Cu1B N4B C17B C6B -40.1(13) . . . . ?
Cu1B N4B C18B C11B -39.4(14) . . . . ?
O2B Br1B O1B Cu1B 15.2(8) . . . . ?
O3B Br1B O1B Cu1B 129.1(9) . . . . ?
N1B C1B C2B C3B 3(3) . . . . ?
N1B C1B C16B N4B 26(2) . . . . ?
N2B C6B C7B C8B 1(2) . . . . ?
N2B C6B C17B N4B 27.1(16) . . . . ?
N3B C11B C12B C13B -1(2) . . . . ?
N3B C11B C18B N4B 28.8(17) . . . . ?
C1B N1B C5B C4B 3(2) . . . . ?
C1B C2B C3B C4B -2(3) . . . . ?
C2B C1B C16B N4B -153.7(15) . . . . ?
C2B C3B C4B C5B 1(3) . . . . ?
C3B C4B C5B N1B -2(3) . . . . ?
C5B N1B C1B C2B -3(2) . . . . ?
C5B N1B C1B C16B 177.2(14) . . . . ?
C6B N2B C10B C9B 1(2) . . . . ?
C6B C7B C8B C9B 1(2) . . . . ?
C7B C6B C17B N4B -155.8(12) . . . . ?
C7B C8B C9B C10B -2(2) . . . . ?
C8B C9B C10B N2B 1(2) . . . . ?
C10B N2B C6B C7B -1.9(19) . . . . ?
C10B N2B C6B C17B 175.1(12) . . . . ?
C11B N3B C15B C14B -0.6(19) . . . . ?
C11B C12B C13B C14B -1(2) . . . . ?
C12B C11B C18B N4B -153.4(13) . . . . ?
C12B C13B C14B C15B 3(2) . . . . ?
C13B C14B C15B N3B -2(2) . . . . ?
C15B N3B C11B C12B 1.7(19) . . . . ?
C15B N3B C11B C18B 179.5(12) . . . . ?
C16B N4B C17B C6B 78.5(15) . . . . ?
C16B N4B C18B C11B -158.0(12) . . . . ?
C16B C1B C2B C3B -177.9(16) . . . . ?
C17B N4B C16B C1B -153.8(13) . . . . ?
C17B N4B C18B C11B 75.5(15) . . . . ?
C17B C6B C7B C8B -176.1(13) . . . . ?
C18B N4B C16B C1B 81.0(16) . . . . ?
C18B N4B C17B C6B -154.9(11) . . . . ?
C18B C11B C12B C13B -178.4(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
