# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_am6_0ma
_database_code_depnum_ccdc_archive 'CCDC 1982975'
loop_
_audit_author_name
_audit_author_address
'Salvador Blasco'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-05-28 downloaded from the CCDC.
;
_audit_creation_date             2020-01-21
_audit_creation_method           
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H32 Cu N7, Cl O4'
_chemical_formula_sum            'C18 H32 Cl Cu N7 O4'
_chemical_formula_weight         509.49
_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'
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'
O O 0.0106 0.0060 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   9.682(2)
_cell_length_b                   18.886(6)
_cell_length_c                   24.789(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.902(11)
_cell_angle_gamma                90
_cell_volume                     4465(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9702
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      36.327
_cell_measurement_theta_min      2.400
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.625
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1241 before and 0.0620 after correction.
The Ratio of minimum to maximum transmission is 0.8702.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.456
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            118824
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.354
_diffrn_reflns_theta_min         2.392
_diffrn_ambient_temperature      120(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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         0.994
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                19659
_reflns_number_total             21612
_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. 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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.074(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         21612
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.034
_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)+(0.0295P)²+1.2167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0648
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.926(5)
 0.074(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid bond restraints
 Cl2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Idealised Me refined with riding coordinates:
 C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.38233(2) 0.57678(2) 0.59769(2) 0.01121(4) Uani 1 1 d . . . . .
Cu2 Cu 0.91258(2) 0.35572(2) 0.28510(2) 0.01112(4) Uani 1 1 d . . . . .
N3 N 1.08762(16) 0.38409(9) 0.35086(6) 0.0144(3) Uani 1 1 d . . . . .
N4 N 0.87893(16) 0.26787(8) 0.33670(6) 0.0129(2) Uani 1 1 d . . . . .
N1 N 0.76150(16) 0.39629(8) 0.31772(6) 0.0125(2) Uani 1 1 d . . . . .
C14 C 0.70155(19) 0.35728(9) 0.35283(8) 0.0129(3) Uani 1 1 d . . . . .
N2 N 0.92694(16) 0.46286(8) 0.25758(6) 0.0133(2) Uani 1 1 d . . . . .
N6 N 0.41406(16) 0.48708(8) 0.54728(6) 0.0135(2) Uani 1 1 d . . . . .
C6 C 1.0755(2) 0.46182(10) 0.35174(8) 0.0170(3) Uani 1 1 d . . . . .
N5 N 0.53263(16) 0.61573(8) 0.56325(6) 0.0130(2) Uani 1 1 d . . . . .
N7 N 0.20792(16) 0.60370(8) 0.53211(6) 0.0141(3) Uani 1 1 d . . . . .
C26 C 0.2194(2) 0.68145(10) 0.52958(8) 0.0167(3) Uani 1 1 d . . . . .
N13 N 0.31586(18) 0.51009(9) 0.69174(7) 0.0187(3) Uani 1 1 d . . . . .
N8 N 0.36988(16) 0.68420(8) 0.62362(6) 0.0135(2) Uani 1 1 d . . . . .
C36 C 0.5880(2) 0.57584(9) 0.52730(8) 0.0139(3) Uani 1 1 d . . . . .
C32 C 0.56236(19) 0.68527(10) 0.56895(8) 0.0146(3) Uani 1 1 d . . . . .
C27 C 0.2401(2) 0.71191(10) 0.58749(8) 0.0172(3) Uani 1 1 d . . . . .
C10 C 0.87906(19) 0.19658(9) 0.30906(7) 0.0152(3) Uani 1 1 d . . . . .
C1 C 0.8014(2) 0.50250(10) 0.26840(8) 0.0170(3) Uani 1 1 d . . . . .
C18 C 0.72959(18) 0.46536(9) 0.30962(7) 0.0137(3) Uani 1 1 d . . . . .
C20 C 0.4137(2) 0.41586(10) 0.57552(8) 0.0154(3) Uani 1 1 d . . . . .
N10 N 0.9792(2) 0.28827(9) 0.19240(8) 0.0217(3) Uani 1 1 d . . . . .
C13 C 0.7449(2) 0.28066(10) 0.35745(8) 0.0152(3) Uani 1 1 d . . . . .
N12 N 0.27265(18) 0.53094(9) 0.64668(7) 0.0187(3) Uani 1 1 d . . . . .
N9 N 1.02364(18) 0.30817(10) 0.23705(8) 0.0195(3) Uani 1 1 d . . . . .
C2 C 0.9439(2) 0.46807(10) 0.19806(7) 0.0156(3) Uani 1 1 d . . . . .
C31 C 0.4972(2) 0.72252(10) 0.61203(8) 0.0153(3) Uani 1 1 d . . . . .
C25 C 0.0667(2) 0.58212(12) 0.54081(10) 0.0205(4) Uani 1 1 d . . . . .
C8 C 1.0446(2) 0.34832(10) 0.39813(8) 0.0158(3) Uani 1 1 d . . . . .
C19 C 0.5491(2) 0.49869(10) 0.52700(8) 0.0159(3) Uani 1 1 d . . . . .
C9 C 1.0016(2) 0.27218(10) 0.38304(8) 0.0166(3) Uani 1 1 d . . . . .
C7 C 1.2287(2) 0.36175(12) 0.34324(10) 0.0204(4) Uani 1 1 d . . . . .
C24 C 0.2472(2) 0.56654(11) 0.48464(8) 0.0170(3) Uani 1 1 d . . . . .
C23 C 0.2920(2) 0.49092(10) 0.50077(8) 0.0171(3) Uani 1 1 d . . . . .
C28 C 0.3543(2) 0.69086(10) 0.68319(8) 0.0166(3) Uani 1 1 d . . . . .
C22 C 0.4337(2) 0.35339(10) 0.53789(9) 0.0209(4) Uani 1 1 d . . . . .
C15 C 0.6028(2) 0.38637(11) 0.38078(8) 0.0177(3) Uani 1 1 d . . . . .
H15 H 0.563(3) 0.3617(15) 0.4074(13) 0.021 Uiso 1 1 d R . . . .
C35 C 0.6786(2) 0.60469(11) 0.49533(8) 0.0175(3) Uani 1 1 d . . . . .
C4 C 0.9701(2) 0.54350(12) 0.18019(9) 0.0224(4) Uani 1 1 d . . . . .
C21 C 0.5233(2) 0.41306(11) 0.62781(8) 0.0192(3) Uani 1 1 d . . . . .
C5 C 1.0562(2) 0.49064(10) 0.29336(8) 0.0171(3) Uani 1 1 d . . . . .
C12 C 0.8624(2) 0.13451(11) 0.34769(9) 0.0204(3) Uani 1 1 d . . . . .
C16 C 0.5675(2) 0.45739(11) 0.37193(9) 0.0195(3) Uani 1 1 d . . . . .
C30 C 0.3333(3) 0.76743(12) 0.70070(9) 0.0246(4) Uani 1 1 d . . . . .
H30A H 0.324765 0.768411 0.739510 0.052(11) Uiso 1 1 calc R . . . .
H30B H 0.247804 0.786717 0.678695 0.041(9) Uiso 1 1 calc R . . . .
H30C H 0.414017 0.796100 0.695069 0.037(9) Uiso 1 1 calc R . . . .
C11 C 0.7669(2) 0.19252(11) 0.25754(8) 0.0190(3) Uani 1 1 d . . . . .
C34 C 0.7104(2) 0.67668(11) 0.50123(9) 0.0203(4) Uani 1 1 d . . . . .
C17 C 0.6326(2) 0.49799(10) 0.33657(8) 0.0177(3) Uani 1 1 d . . . . .
C3 C 0.8186(2) 0.43479(12) 0.16035(9) 0.0209(4) Uani 1 1 d . . . . .
H3A H 0.733(3) 0.4630(17) 0.1516(13) 0.031 Uiso 1 1 d R . . . .
H3B H 0.838(4) 0.4246(16) 0.1263(15) 0.031 Uiso 1 1 d R . . . .
H3C H 0.792(4) 0.394(2) 0.1744(14) 0.031 Uiso 1 1 d R . . . .
C33 C 0.6513(2) 0.71755(10) 0.53808(9) 0.0183(3) Uani 1 1 d . . . . .
C29 C 0.4781(2) 0.65684(12) 0.72073(9) 0.0209(4) Uani 1 1 d . . . . .
N11 N 0.9418(3) 0.26758(13) 0.14769(9) 0.0347(5) Uani 1 1 d . . . . .
N14 N 0.3521(3) 0.48903(12) 0.73601(9) 0.0315(4) Uani 1 1 d . . . . .
Cl1 Cl 0.88645(4) 0.38679(2) 0.51856(2) 0.01559(7) Uani 1 1 d . . . . .
O12 O 1.03557(17) 0.38716(9) 0.53906(8) 0.0286(3) Uani 1 1 d . . . . .
O14 O 0.8491(2) 0.32163(8) 0.48915(7) 0.0274(3) Uani 1 1 d . . . . .
O13 O 0.8495(2) 0.44661(9) 0.48278(7) 0.0291(3) Uani 1 1 d . . . . .
O11 O 0.81158(18) 0.39049(10) 0.56425(7) 0.0259(3) Uani 1 1 d . . . . .
Cl2 Cl 0.89732(4) 0.66426(2) 0.37150(2) 0.01682(7) Uani 1 1 d . U . . .
O21 O 0.9316(2) 0.72318(10) 0.40813(8) 0.0340(4) Uani 1 1 d . . . . .
O22 O 0.7555(2) 0.67023(11) 0.34286(10) 0.0410(5) Uani 1 1 d . . . . .
O24 O 0.9898(2) 0.66236(12) 0.33186(9) 0.0436(5) Uani 1 1 d . . . . .
O23 O 0.9100(3) 0.59922(11) 0.40221(9) 0.0422(5) Uani 1 1 d . . . . .
H20 H 0.328(3) 0.4163(16) 0.5838(12) 0.023(7) Uiso 1 1 d . . . . .
H12A H 0.776(3) 0.1378(14) 0.3595(11) 0.014(6) Uiso 1 1 d . . . . .
H10 H 0.979(3) 0.1932(14) 0.3000(10) 0.011(6) Uiso 1 1 d . . . . .
H11A H 0.779(4) 0.1478(17) 0.2370(15) 0.033(9) Uiso 1 1 d . . . . .
H35 H 0.725(4) 0.5724(17) 0.4726(15) 0.033(8) Uiso 1 1 d . . . . .
H9A H 0.977(3) 0.2468(14) 0.4163(11) 0.015(6) Uiso 1 1 d . . . . .
H11B H 0.678(3) 0.1900(17) 0.2673(13) 0.028(8) Uiso 1 1 d . . . . .
H21A H 0.502(4) 0.3727(19) 0.6449(15) 0.036(9) Uiso 1 1 d . . . . .
H23A H 0.215(3) 0.4710(15) 0.5138(11) 0.015(6) Uiso 1 1 d . . . . .
H5A H 1.055(3) 0.5382(15) 0.2944(11) 0.015(6) Uiso 1 1 d . . . . .
H22A H 0.363(3) 0.3523(16) 0.5029(13) 0.027(8) Uiso 1 1 d . . . . .
H24A H 0.321(3) 0.5903(15) 0.4733(12) 0.020(7) Uiso 1 1 d . . . . .
H1A H 0.824(3) 0.5492(16) 0.2785(12) 0.021(7) Uiso 1 1 d . . . . .
H4A H 0.985(3) 0.5424(16) 0.1438(12) 0.021(7) Uiso 1 1 d . . . . .
H12B H 0.871(4) 0.0897(19) 0.3283(15) 0.039(9) Uiso 1 1 d . . . . .
H8A H 1.120(3) 0.3482(14) 0.4297(12) 0.018(7) Uiso 1 1 d . . . . .
H19A H 0.544(3) 0.4823(14) 0.4924(11) 0.015(6) Uiso 1 1 d . . . . .
H13A H 0.678(3) 0.2517(16) 0.3396(13) 0.024(7) Uiso 1 1 d . . . . .
H12C H 0.943(3) 0.1354(14) 0.3799(11) 0.012(6) Uiso 1 1 d . . . . .
H4B H 1.045(3) 0.5649(15) 0.2011(12) 0.020(7) Uiso 1 1 d . . . . .
H26A H 0.302(3) 0.6939(15) 0.5103(12) 0.018(7) Uiso 1 1 d . . . . .
H33 H 0.670(4) 0.7650(17) 0.5390(14) 0.031(8) Uiso 1 1 d . . . . .
H22B H 0.523(3) 0.3557(16) 0.5285(13) 0.024(7) Uiso 1 1 d . . . . .
H6A H 0.997(3) 0.4731(14) 0.3713(11) 0.015(6) Uiso 1 1 d . . . . .
H22C H 0.437(3) 0.3124(15) 0.5568(12) 0.018(6) Uiso 1 1 d . . . . .
H26B H 0.139(3) 0.7006(16) 0.5080(12) 0.024(7) Uiso 1 1 d . . . . .
H31A H 0.474(3) 0.7656(18) 0.6023(13) 0.026(8) Uiso 1 1 d . . . . .
H25A H 0.063(3) 0.5360(17) 0.5471(13) 0.026(8) Uiso 1 1 d . . . . .
H24B H 0.168(3) 0.5632(16) 0.4554(13) 0.025(7) Uiso 1 1 d . . . . .
H27A H 0.246(3) 0.7697(16) 0.5853(12) 0.027(8) Uiso 1 1 d . . . . .
H8B H 0.968(3) 0.3740(16) 0.4091(12) 0.019(7) Uiso 1 1 d . . . . .
H7A H 1.225(3) 0.3127(17) 0.3349(13) 0.024(7) Uiso 1 1 d . . . . .
H31B H 0.561(3) 0.7234(14) 0.6423(11) 0.015(6) Uiso 1 1 d . . . . .
H21B H 0.617(4) 0.4071(19) 0.6201(15) 0.041(10) Uiso 1 1 d . . . . .
H17 H 0.608(3) 0.5448(15) 0.3299(11) 0.020(7) Uiso 1 1 d . . . . .
H4C H 0.890(3) 0.5758(16) 0.1831(13) 0.027(8) Uiso 1 1 d . . . . .
H1B H 0.730(3) 0.5036(15) 0.2326(12) 0.019(7) Uiso 1 1 d . . . . .
H9B H 1.079(3) 0.2433(15) 0.3689(11) 0.017(6) Uiso 1 1 d . . . . .
H21C H 0.519(3) 0.4573(17) 0.6520(13) 0.029(8) Uiso 1 1 d . . . . .
H25B H 0.041(3) 0.6054(17) 0.5740(13) 0.026(8) Uiso 1 1 d . . . . .
H25C H -0.007(4) 0.598(2) 0.5088(15) 0.038(9) Uiso 1 1 d . . . . .
H11C H 0.772(3) 0.2324(16) 0.2359(13) 0.024(7) Uiso 1 1 d . . . . .
H29A H 0.503(3) 0.6076(17) 0.7064(13) 0.022(7) Uiso 1 1 d . . . . .
H34 H 0.774(3) 0.6981(14) 0.4777(11) 0.017(6) Uiso 1 1 d . . . . .
H29B H 0.554(4) 0.6887(18) 0.7253(13) 0.031(8) Uiso 1 1 d . . . . .
H2 H 1.027(3) 0.4373(15) 0.1962(11) 0.014(6) Uiso 1 1 d . . . . .
H27B H 0.167(3) 0.6981(14) 0.6052(11) 0.014(6) Uiso 1 1 d . . . . .
H19B H 0.625(3) 0.4730(17) 0.5549(13) 0.030(8) Uiso 1 1 d . . . . .
H16 H 0.498(3) 0.4777(16) 0.3939(12) 0.022(7) Uiso 1 1 d . . . . .
H5B H 1.137(3) 0.4741(17) 0.2767(13) 0.030(8) Uiso 1 1 d . . . . .
H29C H 0.447(4) 0.6484(17) 0.7551(15) 0.033(8) Uiso 1 1 d . . . . .
H13B H 0.753(3) 0.2616(16) 0.3978(13) 0.024(7) Uiso 1 1 d . . . . .
H28 H 0.272(3) 0.6623(14) 0.6877(11) 0.011(6) Uiso 1 1 d . . . . .
H7B H 1.252(3) 0.3869(16) 0.3127(13) 0.021(7) Uiso 1 1 d . . . . .
H23B H 0.322(3) 0.4719(14) 0.4694(11) 0.013(6) Uiso 1 1 d . . . . .
H6B H 1.159(3) 0.4826(16) 0.3722(13) 0.025(7) Uiso 1 1 d . . . . .
H7C H 1.291(3) 0.3703(17) 0.3750(13) 0.026(8) Uiso 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
Cu1 N6 2.1582(16) . ?
Cu1 N5 1.9531(16) . ?
Cu1 N7 2.1928(17) . ?
Cu1 N8 2.1378(17) . ?
Cu1 N12 1.9481(17) . ?
Cu2 N3 2.2059(17) . ?
Cu2 N4 2.1535(16) . ?
Cu2 N1 1.9460(15) . ?
Cu2 N2 2.1475(17) . ?
Cu2 N9 1.9549(18) . ?
N3 C6 1.473(3) . ?
N3 C8 1.473(3) . ?
N3 C7 1.473(3) . ?
N4 C10 1.511(2) . ?
N4 C13 1.495(2) . ?
N4 C9 1.506(2) . ?
N1 C14 1.346(2) . ?
N1 C18 1.348(2) . ?
C14 C13 1.506(3) . ?
C14 C15 1.387(3) . ?
N2 C1 1.491(2) . ?
N2 C2 1.516(2) . ?
N2 C5 1.499(2) . ?
N6 C20 1.517(2) . ?
N6 C19 1.495(2) . ?
N6 C23 1.504(2) . ?
C6 C5 1.527(3) . ?
N5 C36 1.347(2) . ?
N5 C32 1.347(2) . ?
N7 C26 1.475(3) . ?
N7 C25 1.478(3) . ?
N7 C24 1.475(3) . ?
C26 C27 1.527(3) . ?
N13 N12 1.191(3) . ?
N13 N14 1.163(3) . ?
N8 C27 1.506(2) . ?
N8 C31 1.499(2) . ?
N8 C28 1.515(2) . ?
C36 C19 1.505(3) . ?
C36 C35 1.390(3) . ?
C32 C31 1.505(3) . ?
C32 C33 1.387(3) . ?
C10 C12 1.539(3) . ?
C10 C11 1.529(3) . ?
C1 C18 1.504(3) . ?
C18 C17 1.387(3) . ?
C20 C22 1.537(3) . ?
C20 C21 1.528(3) . ?
N10 N9 1.178(3) . ?
N10 N11 1.172(3) . ?
C2 C4 1.526(3) . ?
C2 C3 1.533(3) . ?
C8 C9 1.526(3) . ?
C24 C23 1.526(3) . ?
C28 C30 1.533(3) . ?
C28 C29 1.527(3) . ?
C15 C16 1.392(3) . ?
C35 C34 1.396(3) . ?
C16 C17 1.394(3) . ?
C34 C33 1.392(3) . ?
Cl1 O12 1.4458(17) . ?
Cl1 O14 1.4442(16) . ?
Cl1 O13 1.4429(17) . ?
Cl1 O11 1.4475(16) . ?
Cl2 O21 1.4384(18) . ?
Cl2 O22 1.4374(19) . ?
Cl2 O24 1.4392(19) . ?
Cl2 O23 1.4393(19) . ?

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
N6 Cu1 N7 85.46(6) . . ?
N5 Cu1 N6 81.47(6) . . ?
N5 Cu1 N7 97.19(6) . . ?
N5 Cu1 N8 81.88(6) . . ?
N8 Cu1 N6 160.05(6) . . ?
N8 Cu1 N7 85.80(6) . . ?
N12 Cu1 N6 99.17(7) . . ?
N12 Cu1 N5 165.19(7) . . ?
N12 Cu1 N7 97.61(7) . . ?
N12 Cu1 N8 99.75(7) . . ?
N4 Cu2 N3 85.62(6) . . ?
N1 Cu2 N3 97.71(6) . . ?
N1 Cu2 N4 81.68(6) . . ?
N1 Cu2 N2 81.68(6) . . ?
N1 Cu2 N9 164.90(7) . . ?
N2 Cu2 N3 85.55(6) . . ?
N2 Cu2 N4 159.92(6) . . ?
N9 Cu2 N3 97.39(7) . . ?
N9 Cu2 N4 99.40(7) . . ?
N9 Cu2 N2 99.60(7) . . ?
C6 N3 Cu2 101.54(11) . . ?
C8 N3 Cu2 100.97(11) . . ?
C8 N3 C6 114.27(15) . . ?
C7 N3 Cu2 116.57(13) . . ?
C7 N3 C6 111.43(15) . . ?
C7 N3 C8 111.46(16) . . ?
C10 N4 Cu2 113.91(11) . . ?
C13 N4 Cu2 107.98(11) . . ?
C13 N4 C10 111.61(14) . . ?
C13 N4 C9 110.26(14) . . ?
C9 N4 Cu2 103.38(11) . . ?
C9 N4 C10 109.38(14) . . ?
C14 N1 Cu2 119.46(12) . . ?
C14 N1 C18 120.86(15) . . ?
C18 N1 Cu2 119.25(12) . . ?
N1 C14 C13 115.45(15) . . ?
N1 C14 C15 121.16(17) . . ?
C15 C14 C13 123.35(17) . . ?
C1 N2 Cu2 108.46(11) . . ?
C1 N2 C2 111.75(14) . . ?
C1 N2 C5 109.98(15) . . ?
C2 N2 Cu2 113.21(11) . . ?
C5 N2 Cu2 103.59(11) . . ?
C5 N2 C2 109.53(14) . . ?
C20 N6 Cu1 114.64(11) . . ?
C19 N6 Cu1 107.41(11) . . ?
C19 N6 C20 110.91(14) . . ?
C19 N6 C23 110.62(15) . . ?
C23 N6 Cu1 103.58(11) . . ?
C23 N6 C20 109.44(14) . . ?
N3 C6 C5 109.76(15) . . ?
C36 N5 Cu1 119.34(12) . . ?
C32 N5 Cu1 118.90(12) . . ?
C32 N5 C36 120.84(15) . . ?
C26 N7 Cu1 102.03(11) . . ?
C26 N7 C25 111.04(15) . . ?
C26 N7 C24 114.09(15) . . ?
C25 N7 Cu1 116.21(13) . . ?
C24 N7 Cu1 102.12(12) . . ?
C24 N7 C25 110.92(16) . . ?
N7 C26 C27 109.50(15) . . ?
N14 N13 N12 177.0(2) . . ?
C27 N8 Cu1 103.61(11) . . ?
C27 N8 C28 109.75(15) . . ?
C31 N8 Cu1 108.05(11) . . ?
C31 N8 C27 110.34(15) . . ?
C31 N8 C28 111.70(14) . . ?
C28 N8 Cu1 113.08(11) . . ?
N5 C36 C19 114.63(16) . . ?
N5 C36 C35 121.33(17) . . ?
C35 C36 C19 123.99(17) . . ?
N5 C32 C31 114.96(15) . . ?
N5 C32 C33 120.82(17) . . ?
C33 C32 C31 124.17(17) . . ?
N8 C27 C26 112.91(15) . . ?
N4 C10 C12 112.84(15) . . ?
N4 C10 C11 111.56(14) . . ?
C11 C10 C12 110.24(16) . . ?
N2 C1 C18 111.98(15) . . ?
N1 C18 C1 115.57(15) . . ?
N1 C18 C17 121.01(17) . . ?
C17 C18 C1 123.38(17) . . ?
N6 C20 C22 112.96(15) . . ?
N6 C20 C21 111.46(15) . . ?
C21 C20 C22 110.27(16) . . ?
N11 N10 N9 176.7(2) . . ?
N4 C13 C14 112.10(15) . . ?
N13 N12 Cu1 126.20(14) . . ?
N10 N9 Cu2 124.68(15) . . ?
N2 C2 C4 113.23(16) . . ?
N2 C2 C3 111.13(16) . . ?
C4 C2 C3 111.07(17) . . ?
N8 C31 C32 111.67(15) . . ?
N3 C8 C9 109.86(16) . . ?
N6 C19 C36 111.92(15) . . ?
N4 C9 C8 112.59(15) . . ?
N7 C24 C23 109.69(16) . . ?
N6 C23 C24 113.38(15) . . ?
N8 C28 C30 113.22(16) . . ?
N8 C28 C29 111.07(16) . . ?
C29 C28 C30 110.64(17) . . ?
C14 C15 C16 118.29(18) . . ?
C36 C35 C34 118.13(17) . . ?
N2 C5 C6 112.93(15) . . ?
C15 C16 C17 120.29(17) . . ?
C33 C34 C35 120.02(17) . . ?
C18 C17 C16 118.36(18) . . ?
C32 C33 C34 118.85(18) . . ?
O12 Cl1 O11 109.20(11) . . ?
O14 Cl1 O12 109.25(11) . . ?
O14 Cl1 O11 108.70(11) . . ?
O13 Cl1 O12 109.83(11) . . ?
O13 Cl1 O14 110.05(11) . . ?
O13 Cl1 O11 109.80(11) . . ?
O21 Cl2 O24 110.32(12) . . ?
O21 Cl2 O23 109.68(13) . . ?
O22 Cl2 O21 110.39(12) . . ?
O22 Cl2 O24 108.55(15) . . ?
O22 Cl2 O23 108.39(14) . . ?
O23 Cl2 O24 109.48(15) . . ?

_olex2_date_sample_completion    2020-01-19
_olex2_date_sample_data_collection 2020-01-19
_olex2_date_sample_submission    2020-01-17
_olex2_submission_original_sample_id am5
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.926(5)
2 0.074(5)

_exptl_crystal_recrystallization_method 'Slow solvent evaporation'
