# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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 
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data_22aprb_o_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2350533'
loop_
_audit_author_name
_audit_author_address
'Indresh Verma'
;Indian Institute of technology Kanpur 
India
;
_audit_update_record             
;
2024-04-23 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_audit_creation_date             2024-04-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H47 Cu2 N9 O4, 4(Cl O4), 2(C2 H3 N)'
_chemical_formula_sum            'C30 H53 Cl4 Cu2 N11 O20'
_chemical_formula_weight         1156.71
_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'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.262(6)
_cell_length_b                   8.313(3)
_cell_length_c                   19.316(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.770(14)
_cell_angle_gamma                90
_cell_volume                     2269.2(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8468
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.786
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5921
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1387 before and 0.0824 after correction.
The Ratio of minimum to maximum transmission is 0.7940.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35315
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.373
_diffrn_reflns_theta_min         2.128
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         ?
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                10072
_reflns_number_total             11150
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.867
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.084(16)
_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     608
_refine_ls_number_reflns         11150
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.019
_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)+(0.0563P)²+5.3400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1279
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.916(16)
 0.084(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 N6(H6), N1(H1), N2(H2), N5(H5), C00U(H00U), C011(H011), C013(H013), C01A(H01G)
3.b Secondary CH2 refined with riding coordinates:
 C00V(H00A,H00B), C016(H01A,H01B), C018(H01C,H01D), C019(H01E,H01F), C01C(H01H,
 H01I), C01D(H01J,H01K), C01E(H01L,H01M), C01G(H01N,H01O), C01H(H01P,H01Q),
 C01I(H01R,H01S), C01J(H01T,H01U), C01L(H01V,H01W), C01M(H01X,H01Y), C01N(H01Z,
 H), C01O(H01,HD), C01U(H9,HI)
3.c Aromatic/amide H refined with riding coordinates:
 N7(H7), N8(H8), N3(H3), N4(H4)
3.d Idealised Me refined as rotating group:
 C(HA,HB,HC), C01P(H10,HE,HF), C01S(H11,HG,HH)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.53500(5) 0.86803(8) 0.74462(4) 0.01291(15) Uani 1 1 d . . . . .
Cu2 Cu 0.89163(5) 0.32269(8) 0.71813(3) 0.01246(15) Uani 1 1 d . . . . .
Cl4 Cl 0.39169(10) 0.67301(18) 0.59766(7) 0.0171(3) Uani 1 1 d . . . . .
Cl3 Cl 0.79218(12) 0.66295(19) 0.37321(8) 0.0212(3) Uani 1 1 d . . . . .
Cl1 Cl 0.58696(12) 0.68252(19) 1.06520(8) 0.0222(3) Uani 1 1 d . . . . .
Cl2 Cl 1.05314(12) -0.1842(2) 0.88967(9) 0.0271(3) Uani 1 1 d . . . . .
O4 O 0.7926(3) 0.4341(5) 0.6566(2) 0.0160(9) Uani 1 1 d . . . . .
O1 O 0.6249(3) 0.8625(5) 0.6776(2) 0.0141(8) Uani 1 1 d . . . . .
O2 O 0.5926(3) 0.6772(5) 0.7930(2) 0.0157(8) Uani 1 1 d . . . . .
O3 O 0.8464(3) 0.4232(5) 0.7988(2) 0.0155(9) Uani 1 1 d . . . . .
O15 O 0.8474(3) 0.8086(7) 0.3787(3) 0.0284(11) Uani 1 1 d . . . . .
N6 N 0.9416(4) 0.2628(6) 0.6297(3) 0.0130(10) Uani 1 1 d . . . . .
H6 H 1.007197 0.306989 0.632648 0.016 Uiso 1 1 calc R U . . .
O20 O 0.3433(4) 0.8233(6) 0.5998(3) 0.0295(11) Uani 1 1 d . . . . .
O16 O 0.7010(4) 0.6942(7) 0.3948(3) 0.0365(13) Uani 1 1 d . . . . .
N1 N 0.4801(4) 1.0583(6) 0.6890(3) 0.0155(10) Uani 1 1 d . . . . .
H1 H 0.410481 1.040006 0.676763 0.019 Uiso 1 1 calc R U . . .
N7 N 0.7509(4) 0.5226(6) 0.5465(3) 0.0157(10) Uani 1 1 d . . . . .
H7 H 0.760606 0.512189 0.502635 0.019 Uiso 1 1 calc R U . . .
O13 O 0.8405(4) 0.5429(6) 0.4186(3) 0.0256(11) Uani 1 1 d . . . . .
N2 N 0.4452(3) 0.8594(6) 0.8145(2) 0.0140(9) Uani 1 1 d . . . . .
H2 H 0.442180 0.969121 0.835335 0.017 Uiso 1 1 calc R U . . .
N8 N 0.6393(4) 0.9243(6) 0.5662(3) 0.0161(10) Uani 1 1 d . . . . .
H8 H 0.620687 0.984994 0.529629 0.019 Uiso 1 1 calc R U . . .
O17 O 0.4537(4) 0.6504(7) 0.6625(3) 0.0300(12) Uani 1 1 d . . . . .
O5 O 0.6393(4) 0.7855(6) 1.0266(3) 0.0366(14) Uani 1 1 d . . . . .
N3 N 0.5994(4) 0.5373(7) 0.8932(3) 0.0183(11) Uani 1 1 d . . . . .
H3 H 0.574014 0.521037 0.931628 0.022 Uiso 1 1 calc R U . . .
N4 N 0.8537(4) 0.4097(6) 0.9151(3) 0.0184(11) Uani 1 1 d . . . . .
H4 H 0.882340 0.369755 0.954575 0.022 Uiso 1 1 calc R U . . .
N5 N 1.0009(4) 0.2561(6) 0.7891(3) 0.0146(10) Uani 1 1 d . . . . .
H5 H 1.017382 0.142201 0.779266 0.018 Uiso 1 1 calc R U . . .
O18 O 0.4463(4) 0.6727(9) 0.5408(3) 0.0449(16) Uani 1 1 d . . . . .
O19 O 0.3244(4) 0.5453(7) 0.5870(3) 0.0404(15) Uani 1 1 d . . . . .
O7 O 0.6202(5) 0.6886(8) 1.1380(3) 0.0438(16) Uani 1 1 d . . . . .
C00S C 0.5992(4) 0.9449(7) 0.6233(3) 0.0137(11) Uani 1 1 d . . . . .
N9 N 0.6477(4) 1.0049(7) 0.8424(3) 0.0257(13) Uani 1 1 d . . . . .
C00U C 0.8836(4) 0.3417(7) 0.5687(3) 0.0143(11) Uani 1 1 d . . . . .
H00U H 0.924803 0.414850 0.544865 0.017 Uiso 1 1 calc R U . . .
C00V C 0.6760(4) 0.6328(7) 0.5615(3) 0.0149(12) Uani 1 1 d . . . . .
H00A H 0.656964 0.607266 0.607707 0.018 Uiso 1 1 calc R U . . .
H00B H 0.619825 0.620745 0.525686 0.018 Uiso 1 1 calc R U . . .
O14 O 0.7822(6) 0.6053(8) 0.3034(3) 0.059(2) Uani 1 1 d . . . . .
N11 N 0.8194(4) 0.0831(7) 0.7381(3) 0.0204(11) Uani 1 1 d . . . . .
C00Y C 0.8869(4) 0.3735(8) 0.8569(3) 0.0148(11) Uani 1 1 d . . . . .
C00Z C 0.8044(4) 0.4388(7) 0.5937(3) 0.0135(11) Uani 1 1 d . . . . .
C C 0.8159(5) -0.2263(8) 0.7595(3) 0.0205(14) Uani 1 1 d . . . . .
HA H 0.834728 -0.281658 0.718762 0.031 Uiso 1 1 calc R U . . .
HB H 0.751870 -0.259975 0.766192 0.031 Uiso 1 1 calc R U . . .
HC H 0.860143 -0.253927 0.801150 0.031 Uiso 1 1 calc R U . . .
C011 C 0.4810(4) 0.7461(8) 0.8718(3) 0.0154(12) Uani 1 1 d . . . . .
H011 H 0.504967 0.809147 0.914599 0.018 Uiso 1 1 calc R U . . .
C012 C 0.5617(4) 0.6490(7) 0.8495(3) 0.0153(11) Uani 1 1 d . . . . .
C013 C 0.5222(4) 1.0717(7) 0.6223(3) 0.0142(11) Uani 1 1 d . . . . .
H013 H 0.472345 1.054173 0.581322 0.017 Uiso 1 1 calc R U . . .
O8 O 0.5855(7) 0.5220(7) 1.0397(3) 0.061(2) Uani 1 1 d . . . . .
C1 C 0.8173(5) -0.0527(8) 0.7482(3) 0.0175(12) Uani 1 1 d . . . . .
C016 C 0.7130(4) 0.8052(8) 0.5613(3) 0.0164(11) Uani 1 1 d . . . . .
H01A H 0.763819 0.819377 0.601141 0.020 Uiso 1 1 calc R U . . .
H01B H 0.740937 0.823653 0.517746 0.020 Uiso 1 1 calc R U . . .
N10 N 0.9686(5) 0.6607(10) 0.6361(4) 0.0435(18) Uani 1 1 d . . . . .
C018 C 1.0588(4) 0.3169(9) 0.9113(3) 0.0190(12) Uani 1 1 d . . . . .
H01C H 1.048939 0.425436 0.930048 0.023 Uiso 1 1 calc R U . . .
H01D H 1.071872 0.240503 0.950705 0.023 Uiso 1 1 calc R U . . .
C019 C 0.9467(5) 0.0865(8) 0.6128(4) 0.0212(14) Uani 1 1 d . . . . .
H01E H 0.898772 0.024875 0.634308 0.025 Uiso 1 1 calc R U . . .
H01F H 1.010233 0.042681 0.629684 0.025 Uiso 1 1 calc R U . . .
C01A C 0.9714(4) 0.2628(7) 0.8602(3) 0.0140(11) Uani 1 1 d . . . . .
H01G H 0.952280 0.152624 0.873618 0.017 Uiso 1 1 calc R U . . .
C01B C 0.7011(5) 1.0047(8) 0.8918(4) 0.0227(14) Uani 1 1 d . . . . .
C01C C 0.5802(5) 1.2898(8) 0.6978(4) 0.0228(14) Uani 1 1 d . . . . .
H01H H 0.583196 1.407940 0.704118 0.027 Uiso 1 1 calc R U . . .
H01I H 0.639792 1.241125 0.720609 0.027 Uiso 1 1 calc R U . . .
C01D C 0.5610(5) 1.2449(8) 0.6214(3) 0.0219(14) Uani 1 1 d . . . . .
H01J H 0.619835 1.248493 0.599524 0.026 Uiso 1 1 calc R U . . .
H01K H 0.513792 1.318157 0.595754 0.026 Uiso 1 1 calc R U . . .
C01E C 0.6795(5) 0.4405(8) 0.8819(3) 0.0191(13) Uani 1 1 d . . . . .
H01L H 0.682128 0.431034 0.831125 0.023 Uiso 1 1 calc R U . . .
H01M H 0.671919 0.331020 0.900595 0.023 Uiso 1 1 calc R U . . .
O12 O 1.0435(6) -0.1037(9) 0.8241(4) 0.060(2) Uani 1 1 d . . . . .
C01G C 0.4941(5) 1.2184(8) 0.7261(3) 0.0195(13) Uani 1 1 d . . . . .
H01N H 0.506762 1.203556 0.777386 0.023 Uiso 1 1 calc R U . . .
H01O H 0.437844 1.288130 0.714824 0.023 Uiso 1 1 calc R U . . .
C01H C 0.7715(5) 0.5134(8) 0.9174(3) 0.0192(13) Uani 1 1 d . . . . .
H01P H 0.782421 0.616953 0.894485 0.023 Uiso 1 1 calc R U . . .
H01Q H 0.764961 0.536382 0.966817 0.023 Uiso 1 1 calc R U . . .
C01I C 0.3453(4) 0.8077(9) 0.7876(3) 0.0235(13) Uani 1 1 d . . . . .
H01R H 0.334736 0.805503 0.735919 0.028 Uiso 1 1 calc R U . . .
H01S H 0.298434 0.880886 0.804462 0.028 Uiso 1 1 calc R U . . .
C01J C 0.8479(5) 0.2040(9) 0.5190(4) 0.0241(14) Uani 1 1 d . . . . .
H01T H 0.786862 0.161094 0.529873 0.029 Uiso 1 1 calc R U . . .
H01U H 0.840356 0.239718 0.469632 0.029 Uiso 1 1 calc R U . . .
C01K C 1.0458(5) 0.6810(9) 0.6569(4) 0.0277(15) Uani 1 1 d . . . . .
C01L C 1.1397(5) 0.3180(11) 0.8673(4) 0.0284(15) Uani 1 1 d . . . . .
H01V H 1.171953 0.212278 0.868757 0.034 Uiso 1 1 calc R U . . .
H01W H 1.186714 0.402341 0.883244 0.034 Uiso 1 1 calc R U . . .
C01M C 0.9267(5) 0.0792(8) 0.5335(3) 0.0222(14) Uani 1 1 d . . . . .
H01X H 0.904948 -0.029070 0.517054 0.027 Uiso 1 1 calc R U . . .
H01Y H 0.983055 0.109479 0.511589 0.027 Uiso 1 1 calc R U . . .
C01N C 1.0893(5) 0.3544(10) 0.7942(3) 0.0280(16) Uani 1 1 d . . . . .
H01Z H 1.074291 0.470419 0.788921 0.034 Uiso 1 1 calc R U . . .
H H 1.128554 0.322207 0.758052 0.034 Uiso 1 1 calc R U . . .
C01O C 0.3959(5) 0.6459(10) 0.8860(4) 0.0308(16) Uani 1 1 d . . . . .
H01 H 0.415601 0.536949 0.902926 0.037 Uiso 1 1 calc R U . . .
HD H 0.361330 0.698807 0.920882 0.037 Uiso 1 1 calc R U . . .
C01P C 0.7709(7) 1.0029(13) 0.9539(4) 0.049(3) Uani 1 1 d . . . . .
H10 H 0.834345 1.014677 0.940360 0.073 Uiso 1 1 calc R U . . .
HE H 0.766927 0.900755 0.978659 0.073 Uiso 1 1 calc R U . . .
HF H 0.758611 1.092088 0.984612 0.073 Uiso 1 1 calc R U . . .
O6 O 0.4906(5) 0.7417(11) 1.0564(5) 0.068(2) Uani 1 1 d . . . . .
O10 O 0.9800(7) -0.2925(11) 0.8950(5) 0.096(4) Uani 1 1 d . . . . .
C01S C 1.1441(6) 0.7029(11) 0.6833(4) 0.0343(18) Uani 1 1 d . . . . .
H11 H 1.179489 0.605938 0.674152 0.052 Uiso 1 1 calc R U . . .
HG H 1.150787 0.722640 0.733741 0.052 Uiso 1 1 calc R U . . .
HH H 1.168989 0.795166 0.659976 0.052 Uiso 1 1 calc R U . . .
O11 O 1.1394(7) -0.2639(14) 0.9026(8) 0.131(5) Uani 1 1 d . . . . .
C01U C 0.3385(8) 0.6389(14) 0.8178(6) 0.056(3) Uani 1 1 d . . . . .
H9 H 0.272068 0.611633 0.822427 0.068 Uiso 1 1 calc R U . . .
HI H 0.363623 0.557723 0.787640 0.068 Uiso 1 1 calc R U . . .
O9 O 1.0568(9) -0.0671(10) 0.9421(4) 0.093(4) 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
Cu1 O1 1.943(4) . ?
Cu1 O2 1.964(4) . ?
Cu1 N1 2.011(5) . ?
Cu1 N2 1.984(5) . ?
Cu2 O4 1.952(4) . ?
Cu2 O3 1.952(4) . ?
Cu2 N6 2.001(5) . ?
Cu2 N5 2.008(5) . ?
Cu2 N11 2.300(6) . ?
Cl4 O20 1.431(5) . ?
Cl4 O17 1.443(5) . ?
Cl4 O18 1.429(6) . ?
Cl4 O19 1.427(5) . ?
Cl3 O15 1.440(5) . ?
Cl3 O16 1.443(6) . ?
Cl3 O13 1.441(5) . ?
Cl3 O14 1.419(6) . ?
Cl1 O5 1.413(5) . ?
Cl1 O7 1.422(5) . ?
Cl1 O8 1.422(6) . ?
Cl1 O6 1.448(8) . ?
Cl2 O12 1.423(6) . ?
Cl2 O10 1.392(8) . ?
Cl2 O11 1.390(10) . ?
Cl2 O9 1.400(8) . ?
O4 C00Z 1.251(7) . ?
O1 C00S 1.264(7) . ?
O2 C012 1.253(7) . ?
O3 C00Y 1.261(7) . ?
N6 H6 1.0000 . ?
N6 C00U 1.497(7) . ?
N6 C019 1.505(8) . ?
N1 H1 1.0000 . ?
N1 C013 1.497(8) . ?
N1 C01G 1.513(8) . ?
N7 H7 0.8800 . ?
N7 C00V 1.467(8) . ?
N7 C00Z 1.308(8) . ?
N2 H2 1.0000 . ?
N2 C011 1.490(7) . ?
N2 C01I 1.512(8) . ?
N8 H8 0.8800 . ?
N8 C00S 1.321(8) . ?
N8 C016 1.457(8) . ?
N3 H3 0.8800 . ?
N3 C012 1.319(8) . ?
N3 C01E 1.437(8) . ?
N4 H4 0.8800 . ?
N4 C00Y 1.312(8) . ?
N4 C01H 1.461(8) . ?
N5 H5 1.0000 . ?
N5 C01A 1.492(8) . ?
N5 C01N 1.494(8) . ?
C00S C013 1.520(8) . ?
N9 C01B 1.137(9) . ?
C00U H00U 1.0000 . ?
C00U C00Z 1.519(8) . ?
C00U C01J 1.535(8) . ?
C00V H00A 0.9900 . ?
C00V H00B 0.9900 . ?
C00V C016 1.528(9) . ?
N11 C1 1.146(9) . ?
C00Y C01A 1.511(9) . ?
C HA 0.9800 . ?
C HB 0.9800 . ?
C HC 0.9800 . ?
C C1 1.461(9) . ?
C011 H011 1.0000 . ?
C011 C012 1.514(8) . ?
C011 C01O 1.528(10) . ?
C013 H013 1.0000 . ?
C013 C01D 1.544(9) . ?
C016 H01A 0.9900 . ?
C016 H01B 0.9900 . ?
N10 C01K 1.133(10) . ?
C018 H01C 0.9900 . ?
C018 H01D 0.9900 . ?
C018 C01A 1.548(8) . ?
C018 C01L 1.523(9) . ?
C019 H01E 0.9900 . ?
C019 H01F 0.9900 . ?
C019 C01M 1.520(9) . ?
C01A H01G 1.0000 . ?
C01B C01P 1.452(10) . ?
C01C H01H 0.9900 . ?
C01C H01I 0.9900 . ?
C01C C01D 1.510(9) . ?
C01C C01G 1.530(9) . ?
C01D H01J 0.9900 . ?
C01D H01K 0.9900 . ?
C01E H01L 0.9900 . ?
C01E H01M 0.9900 . ?
C01E C01H 1.522(9) . ?
C01G H01N 0.9900 . ?
C01G H01O 0.9900 . ?
C01H H01P 0.9900 . ?
C01H H01Q 0.9900 . ?
C01I H01R 0.9900 . ?
C01I H01S 0.9900 . ?
C01I C01U 1.527(13) . ?
C01J H01T 0.9900 . ?
C01J H01U 0.9900 . ?
C01J C01M 1.528(9) . ?
C01K C01S 1.437(10) . ?
C01L H01V 0.9900 . ?
C01L H01W 0.9900 . ?
C01L C01N 1.525(9) . ?
C01M H01X 0.9900 . ?
C01M H01Y 0.9900 . ?
C01N H01Z 0.9900 . ?
C01N H 0.9900 . ?
C01O H01 0.9900 . ?
C01O HD 0.9900 . ?
C01O C01U 1.456(13) . ?
C01P H10 0.9800 . ?
C01P HE 0.9800 . ?
C01P HF 0.9800 . ?
C01S H11 0.9800 . ?
C01S HG 0.9800 . ?
C01S HH 0.9800 . ?
C01U H9 0.9900 . ?
C01U HI 0.9900 . ?

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
O1 Cu1 O2 91.57(17) . . ?
O1 Cu1 N1 84.65(19) . . ?
O1 Cu1 N2 176.4(2) . . ?
O2 Cu1 N1 175.9(2) . . ?
O2 Cu1 N2 85.04(19) . . ?
N2 Cu1 N1 98.7(2) . . ?
O4 Cu2 N6 84.86(19) . . ?
O4 Cu2 N5 167.6(2) . . ?
O4 Cu2 N11 102.1(2) . . ?
O3 Cu2 O4 89.56(17) . . ?
O3 Cu2 N6 169.1(2) . . ?
O3 Cu2 N5 83.29(19) . . ?
O3 Cu2 N11 91.90(19) . . ?
N6 Cu2 N5 100.4(2) . . ?
N6 Cu2 N11 98.5(2) . . ?
N5 Cu2 N11 88.3(2) . . ?
O20 Cl4 O17 109.3(3) . . ?
O18 Cl4 O20 109.8(4) . . ?
O18 Cl4 O17 109.4(4) . . ?
O19 Cl4 O20 109.6(3) . . ?
O19 Cl4 O17 110.4(3) . . ?
O19 Cl4 O18 108.2(4) . . ?
O15 Cl3 O16 109.4(3) . . ?
O15 Cl3 O13 109.0(3) . . ?
O13 Cl3 O16 108.9(3) . . ?
O14 Cl3 O15 109.7(4) . . ?
O14 Cl3 O16 110.9(5) . . ?
O14 Cl3 O13 108.8(4) . . ?
O5 Cl1 O7 111.8(4) . . ?
O5 Cl1 O8 111.7(4) . . ?
O5 Cl1 O6 107.0(4) . . ?
O7 Cl1 O6 106.8(5) . . ?
O8 Cl1 O7 111.3(4) . . ?
O8 Cl1 O6 108.0(6) . . ?
O10 Cl2 O12 112.7(5) . . ?
O10 Cl2 O9 110.6(7) . . ?
O11 Cl2 O12 111.1(7) . . ?
O11 Cl2 O10 109.4(7) . . ?
O11 Cl2 O9 104.9(8) . . ?
O9 Cl2 O12 107.8(5) . . ?
C00Z O4 Cu2 115.1(4) . . ?
C00S O1 Cu1 113.3(4) . . ?
C012 O2 Cu1 113.1(4) . . ?
C00Y O3 Cu2 114.2(4) . . ?
Cu2 N6 H6 107.3 . . ?
C00U N6 Cu2 109.9(4) . . ?
C00U N6 H6 107.3 . . ?
C00U N6 C019 107.1(5) . . ?
C019 N6 Cu2 117.4(4) . . ?
C019 N6 H6 107.3 . . ?
Cu1 N1 H1 108.0 . . ?
C013 N1 Cu1 110.2(4) . . ?
C013 N1 H1 108.0 . . ?
C013 N1 C01G 107.5(5) . . ?
C01G N1 Cu1 114.9(4) . . ?
C01G N1 H1 108.0 . . ?
C00V N7 H7 117.7 . . ?
C00Z N7 H7 117.7 . . ?
C00Z N7 C00V 124.5(5) . . ?
Cu1 N2 H2 107.9 . . ?
C011 N2 Cu1 109.8(4) . . ?
C011 N2 H2 107.9 . . ?
C011 N2 C01I 106.7(5) . . ?
C01I N2 Cu1 116.2(4) . . ?
C01I N2 H2 107.9 . . ?
C00S N8 H8 118.6 . . ?
C00S N8 C016 122.8(5) . . ?
C016 N8 H8 118.6 . . ?
C012 N3 H3 117.9 . . ?
C012 N3 C01E 124.2(5) . . ?
C01E N3 H3 117.9 . . ?
C00Y N4 H4 118.5 . . ?
C00Y N4 C01H 123.1(5) . . ?
C01H N4 H4 118.5 . . ?
Cu2 N5 H5 108.2 . . ?
C01A N5 Cu2 109.2(4) . . ?
C01A N5 H5 108.2 . . ?
C01A N5 C01N 105.0(5) . . ?
C01N N5 Cu2 117.7(4) . . ?
C01N N5 H5 108.2 . . ?
O1 C00S N8 120.8(6) . . ?
O1 C00S C013 121.0(5) . . ?
N8 C00S C013 118.2(5) . . ?
N6 C00U H00U 109.4 . . ?
N6 C00U C00Z 109.8(4) . . ?
N6 C00U C01J 105.4(5) . . ?
C00Z C00U H00U 109.4 . . ?
C00Z C00U C01J 113.4(5) . . ?
C01J C00U H00U 109.4 . . ?
N7 C00V H00A 109.9 . . ?
N7 C00V H00B 109.9 . . ?
N7 C00V C016 108.9(5) . . ?
H00A C00V H00B 108.3 . . ?
C016 C00V H00A 109.9 . . ?
C016 C00V H00B 109.9 . . ?
C1 N11 Cu2 154.7(5) . . ?
O3 C00Y N4 120.9(6) . . ?
O3 C00Y C01A 120.2(5) . . ?
N4 C00Y C01A 118.8(5) . . ?
O4 C00Z N7 123.5(6) . . ?
O4 C00Z C00U 119.8(5) . . ?
N7 C00Z C00U 116.7(5) . . ?
HA C HB 109.5 . . ?
HA C HC 109.5 . . ?
HB C HC 109.5 . . ?
C1 C HA 109.5 . . ?
C1 C HB 109.5 . . ?
C1 C HC 109.5 . . ?
N2 C011 H011 109.1 . . ?
N2 C011 C012 108.9(5) . . ?
N2 C011 C01O 106.1(5) . . ?
C012 C011 H011 109.1 . . ?
C012 C011 C01O 114.4(5) . . ?
C01O C011 H011 109.1 . . ?
O2 C012 N3 121.8(6) . . ?
O2 C012 C011 121.1(5) . . ?
N3 C012 C011 117.0(5) . . ?
N1 C013 C00S 108.1(5) . . ?
N1 C013 H013 110.2 . . ?
N1 C013 C01D 105.3(5) . . ?
C00S C013 H013 110.2 . . ?
C00S C013 C01D 112.8(5) . . ?
C01D C013 H013 110.2 . . ?
N11 C1 C 178.5(8) . . ?
N8 C016 C00V 112.6(5) . . ?
N8 C016 H01A 109.1 . . ?
N8 C016 H01B 109.1 . . ?
C00V C016 H01A 109.1 . . ?
C00V C016 H01B 109.1 . . ?
H01A C016 H01B 107.8 . . ?
H01C C018 H01D 108.9 . . ?
C01A C018 H01C 110.8 . . ?
C01A C018 H01D 110.8 . . ?
C01L C018 H01C 110.8 . . ?
C01L C018 H01D 110.8 . . ?
C01L C018 C01A 104.6(5) . . ?
N6 C019 H01E 110.9 . . ?
N6 C019 H01F 110.9 . . ?
N6 C019 C01M 104.4(5) . . ?
H01E C019 H01F 108.9 . . ?
C01M C019 H01E 110.9 . . ?
C01M C019 H01F 110.9 . . ?
N5 C01A C00Y 107.9(5) . . ?
N5 C01A C018 107.1(5) . . ?
N5 C01A H01G 109.0 . . ?
C00Y C01A C018 114.8(5) . . ?
C00Y C01A H01G 109.0 . . ?
C018 C01A H01G 109.0 . . ?
N9 C01B C01P 178.7(9) . . ?
H01H C01C H01I 109.3 . . ?
C01D C01C H01H 111.4 . . ?
C01D C01C H01I 111.4 . . ?
C01D C01C C01G 101.9(5) . . ?
C01G C01C H01H 111.4 . . ?
C01G C01C H01I 111.4 . . ?
C013 C01D H01J 111.0 . . ?
C013 C01D H01K 111.0 . . ?
C01C C01D C013 103.8(5) . . ?
C01C C01D H01J 111.0 . . ?
C01C C01D H01K 111.0 . . ?
H01J C01D H01K 109.0 . . ?
N3 C01E H01L 109.4 . . ?
N3 C01E H01M 109.4 . . ?
N3 C01E C01H 111.3(5) . . ?
H01L C01E H01M 108.0 . . ?
C01H C01E H01L 109.4 . . ?
C01H C01E H01M 109.4 . . ?
N1 C01G C01C 103.5(5) . . ?
N1 C01G H01N 111.1 . . ?
N1 C01G H01O 111.1 . . ?
C01C C01G H01N 111.1 . . ?
C01C C01G H01O 111.1 . . ?
H01N C01G H01O 109.0 . . ?
N4 C01H C01E 113.5(5) . . ?
N4 C01H H01P 108.9 . . ?
N4 C01H H01Q 108.9 . . ?
C01E C01H H01P 108.9 . . ?
C01E C01H H01Q 108.9 . . ?
H01P C01H H01Q 107.7 . . ?
N2 C01I H01R 111.0 . . ?
N2 C01I H01S 111.0 . . ?
N2 C01I C01U 103.6(6) . . ?
H01R C01I H01S 109.0 . . ?
C01U C01I H01R 111.0 . . ?
C01U C01I H01S 111.0 . . ?
C00U C01J H01T 111.2 . . ?
C00U C01J H01U 111.2 . . ?
H01T C01J H01U 109.2 . . ?
C01M C01J C00U 102.6(5) . . ?
C01M C01J H01T 111.2 . . ?
C01M C01J H01U 111.2 . . ?
N10 C01K C01S 178.7(9) . . ?
C018 C01L H01V 111.2 . . ?
C018 C01L H01W 111.2 . . ?
C018 C01L C01N 102.6(5) . . ?
H01V C01L H01W 109.2 . . ?
C01N C01L H01V 111.2 . . ?
C01N C01L H01W 111.2 . . ?
C019 C01M C01J 101.0(5) . . ?
C019 C01M H01X 111.6 . . ?
C019 C01M H01Y 111.6 . . ?
C01J C01M H01X 111.6 . . ?
C01J C01M H01Y 111.6 . . ?
H01X C01M H01Y 109.4 . . ?
N5 C01N C01L 104.0(6) . . ?
N5 C01N H01Z 111.0 . . ?
N5 C01N H 111.0 . . ?
C01L C01N H01Z 111.0 . . ?
C01L C01N H 111.0 . . ?
H01Z C01N H 109.0 . . ?
C011 C01O H01 111.2 . . ?
C011 C01O HD 111.2 . . ?
H01 C01O HD 109.1 . . ?
C01U C01O C011 102.8(6) . . ?
C01U C01O H01 111.2 . . ?
C01U C01O HD 111.2 . . ?
C01B C01P H10 109.5 . . ?
C01B C01P HE 109.5 . . ?
C01B C01P HF 109.5 . . ?
H10 C01P HE 109.5 . . ?
H10 C01P HF 109.5 . . ?
HE C01P HF 109.5 . . ?
C01K C01S H11 109.5 . . ?
C01K C01S HG 109.5 . . ?
C01K C01S HH 109.5 . . ?
H11 C01S HG 109.5 . . ?
H11 C01S HH 109.5 . . ?
HG C01S HH 109.5 . . ?
C01I C01U H9 110.8 . . ?
C01I C01U HI 110.8 . . ?
C01O C01U C01I 104.6(8) . . ?
C01O C01U H9 110.8 . . ?
C01O C01U HI 110.8 . . ?
H9 C01U HI 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C00S N8 -163.6(5) . . . . ?
Cu1 O1 C00S C013 17.1(7) . . . . ?
Cu1 O2 C012 N3 -172.1(5) . . . . ?
Cu1 O2 C012 C011 5.8(7) . . . . ?
Cu1 N1 C013 C00S -5.3(5) . . . . ?
Cu1 N1 C013 C01D -126.1(4) . . . . ?
Cu1 N1 C01G C01C 98.1(5) . . . . ?
Cu1 N2 C011 C012 -12.4(6) . . . . ?
Cu1 N2 C011 C01O -136.0(5) . . . . ?
Cu1 N2 C01I C01U 107.9(6) . . . . ?
Cu2 O4 C00Z N7 -172.4(5) . . . . ?
Cu2 O4 C00Z C00U 8.4(7) . . . . ?
Cu2 O3 C00Y N4 -168.7(5) . . . . ?
Cu2 O3 C00Y C01A 7.8(7) . . . . ?
Cu2 N6 C00U C00Z -1.2(5) . . . . ?
Cu2 N6 C00U C01J -123.7(4) . . . . ?
Cu2 N6 C019 C01M 146.3(4) . . . . ?
Cu2 N5 C01A C00Y -21.1(5) . . . . ?
Cu2 N5 C01A C018 -145.3(4) . . . . ?
Cu2 N5 C01N C01L 158.4(5) . . . . ?
O1 C00S C013 N1 -7.6(7) . . . . ?
O1 C00S C013 C01D 108.5(6) . . . . ?
O3 C00Y C01A N5 9.6(7) . . . . ?
O3 C00Y C01A C018 128.9(6) . . . . ?
N6 C00U C00Z O4 -4.7(8) . . . . ?
N6 C00U C00Z N7 176.1(5) . . . . ?
N6 C00U C01J C01M -29.9(6) . . . . ?
N6 C019 C01M C01J -40.2(7) . . . . ?
N1 C013 C01D C01C 25.7(6) . . . . ?
N7 C00V C016 N8 172.1(5) . . . . ?
N2 C011 C012 O2 4.7(8) . . . . ?
N2 C011 C012 N3 -177.3(5) . . . . ?
N2 C011 C01O C01U 31.0(8) . . . . ?
N2 C01I C01U C01O 35.0(9) . . . . ?
N8 C00S C013 N1 173.2(5) . . . . ?
N8 C00S C013 C01D -70.8(7) . . . . ?
N3 C01E C01H N4 172.7(5) . . . . ?
N4 C00Y C01A N5 -173.8(5) . . . . ?
N4 C00Y C01A C018 -54.5(8) . . . . ?
C00S N8 C016 C00V 69.1(7) . . . . ?
C00S C013 C01D C01C -92.0(6) . . . . ?
C00U N6 C019 C01M 22.2(6) . . . . ?
C00U C01J C01M C019 42.8(7) . . . . ?
C00V N7 C00Z O4 5.7(10) . . . . ?
C00V N7 C00Z C00U -175.1(5) . . . . ?
C00Y N4 C01H C01E 66.6(8) . . . . ?
C00Z N7 C00V C016 101.0(7) . . . . ?
C00Z C00U C01J C01M -150.0(5) . . . . ?
C011 N2 C01I C01U -15.0(7) . . . . ?
C011 C01O C01U C01I -40.4(9) . . . . ?
C012 N3 C01E C01H 94.2(7) . . . . ?
C012 C011 C01O C01U -89.1(8) . . . . ?
C013 N1 C01G C01C -24.9(6) . . . . ?
C016 N8 C00S O1 1.3(9) . . . . ?
C016 N8 C00S C013 -179.4(5) . . . . ?
C018 C01L C01N N5 -41.0(8) . . . . ?
C019 N6 C00U C00Z 127.5(5) . . . . ?
C019 N6 C00U C01J 4.9(6) . . . . ?
C01A N5 C01N C01L 36.8(7) . . . . ?
C01A C018 C01L C01N 29.0(8) . . . . ?
C01D C01C C01G N1 40.5(6) . . . . ?
C01E N3 C012 O2 1.4(10) . . . . ?
C01E N3 C012 C011 -176.6(6) . . . . ?
C01G N1 C013 C00S 120.6(5) . . . . ?
C01G N1 C013 C01D -0.2(6) . . . . ?
C01G C01C C01D C013 -40.7(6) . . . . ?
C01H N4 C00Y O3 -2.4(10) . . . . ?
C01H N4 C00Y C01A -179.0(6) . . . . ?
C01I N2 C011 C012 114.4(5) . . . . ?
C01I N2 C011 C01O -9.2(7) . . . . ?
C01J C00U C00Z O4 113.0(6) . . . . ?
C01J C00U C00Z N7 -66.3(7) . . . . ?
C01L C018 C01A N5 -7.2(7) . . . . ?
C01L C018 C01A C00Y -126.9(6) . . . . ?
C01N N5 C01A C00Y 105.9(6) . . . . ?
C01N N5 C01A C018 -18.2(6) . . . . ?
C01O C011 C012 O2 123.3(7) . . . . ?
C01O C011 C012 N3 -58.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.916(16)
2 0.084(16)

