# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2269987'
loop_
_audit_author_name
_audit_author_address
'SOMNATH MAJI'
;IIT Hyderabad
India
;
_audit_update_record             
;
2023-10-20 deposited with the CCDC.	2023-11-28 downloaded from the CCDC.
;
_audit_creation_date             2023-10-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H30 Cu N5, 2(Cl O4), C H2 Cl2, C Cl2'
_chemical_formula_sum            'C39 H34 Cl6 Cu N5 O8'
_chemical_formula_weight         976.95
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4847(4)
_cell_length_b                   13.8486(5)
_cell_length_c                   27.0798(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.1070(10)
_cell_angle_gamma                90
_cell_volume                     4263.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    954
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.15
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.778
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1062 before and 0.0777 after correction.
The Ratio of minimum to maximum transmission is 0.8661.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1105
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            57932
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.042
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4646
_reflns_number_total             7504
_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 V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.00031(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         7504
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.054
_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)+(0.0587P)²+1.1204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1390
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl7-O9 = Cl7-O10 = Cl7-O11 = Cl7-O12
 1.5 with sigma of 0.02
 Cl6-C38 \\sim Cl6A-C38
 with sigma of 0.02
 Cl1-O8 \\sim Cl1-O8A
 with sigma of 0.02
 Cl1-O5 \\sim Cl1-O5A
 with sigma of 0.02
 Cl5-C38 \\sim Cl5A-C38
 with sigma of 0.02
 Cl1-O6 \\sim Cl1-O6A
 with sigma of 0.02
 Cl1-O7 \\sim Cl1-O7A
 with sigma of 0.02
 O9-O11 \\sim O10-O12 \\sim O9-O12 \\sim O10-O11 \\sim O9-O10 \\sim O11-O12
 with sigma of 0.04
 Cl7-O9 \\sim Cl7-O10 \\sim Cl7-O11 \\sim Cl7-O12
 with sigma of 0.02
3. Rigid bond restraints
 Cl2, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2, Cl7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O4, Cl7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2, O3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2, O11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl7, O10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl7, O9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl7, O12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Cl7 \\sim O9 \\sim O10 \\sim O11 \\sim O12: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl2 \\sim O1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
O2 \\sim Cl7: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
O4 \\sim Cl7: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Cl2 \\sim O3: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Cl2 \\sim O11: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Cl7 \\sim O10: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Cl7 \\sim O9: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Cl7 \\sim O12: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
5. Rigid body (RIGU) restrains
 Cl7, O9, O10, O11, O12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O5A)=Sof(O6A)=Sof(O7A)=Sof(O8A)=1-FVAR(1)
 Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=FVAR(1)
 Sof(Cl5A)=Sof(Cl6A)=1-FVAR(2)
 Sof(Cl5)=Sof(Cl6)=FVAR(2)
 Sof(Cl7)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=1-FVAR(3)
 Sof(Cl2)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=FVAR(3)
7.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C11(H11A,H11B), C17(H17A,H17B), C39(H39A,H39B)
7.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C26(H26), C1(H1), C29(H29), C16(H16), C35(H35), C36(H36), C10(H10),
 C9(H9), C13(H13), C21(H21), C19(H19), C33(H33), C34(H34), C2(H2), C14(H14),
 C7(H7), C8(H8), C4(H4), C31(H31), C27(H27), C15(H15), C3(H3), C20(H20)
;
_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 0.32393(4) 0.67652(3) 0.62327(2) 0.04941(18) Uani 1 1 d . . . . .
Cl1 Cl 0.79882(10) 0.85265(9) 0.58493(5) 0.0701(3) Uani 1 1 d D . . . .
N2 N 0.3171(3) 0.5368(2) 0.58041(12) 0.0566(8) Uani 1 1 d . . . . .
N5 N 0.1681(3) 0.7489(2) 0.61343(11) 0.0476(7) Uani 1 1 d . . . . .
N3 N 0.2639(3) 0.6343(2) 0.68594(12) 0.0541(8) Uani 1 1 d . . . . .
N4 N 0.3489(3) 0.7543(2) 0.56223(11) 0.0546(8) Uani 1 1 d . . . . .
N1 N 0.4896(3) 0.6276(2) 0.63857(12) 0.0538(8) Uani 1 1 d . . . . .
C37 C 0.1686(4) 0.8542(2) 0.72936(15) 0.0528(10) Uani 1 1 d . . . . .
C24 C 0.2325(3) 0.8584(2) 0.68833(14) 0.0465(9) Uani 1 1 d . . . . .
C28 C 0.5989(5) 0.9139(4) 0.7175(3) 0.0936(17) Uani 1 1 d . . . . .
H28 H 0.679042 0.926817 0.723918 0.112 Uiso 1 1 calc R U . . .
C23 C 0.1697(3) 0.8489(2) 0.63574(13) 0.0501(9) Uani 1 1 d . . . . .
H23A H 0.206450 0.892479 0.614511 0.060 Uiso 1 1 calc R U . . .
H23B H 0.089004 0.870109 0.635275 0.060 Uiso 1 1 calc R U . . .
C32 C 0.2321(4) 0.8526(3) 0.77927(15) 0.0589(11) Uani 1 1 d . . . . .
C30 C 0.4161(4) 0.8727(3) 0.74711(17) 0.0604(11) Uani 1 1 d . . . . .
C26 C 0.4225(4) 0.8980(3) 0.65816(17) 0.0649(11) Uani 1 1 d . . . . .
H26 H 0.385433 0.899899 0.625338 0.078 Uiso 1 1 calc R U . . .
C6 C 0.4266(4) 0.5039(3) 0.57884(14) 0.0547(10) Uani 1 1 d . . . . .
C12 C 0.1464(4) 0.6457(3) 0.68358(16) 0.0589(11) Uani 1 1 d . . . . .
C11 C 0.0868(4) 0.6837(3) 0.63493(15) 0.0606(11) Uani 1 1 d . . . . .
H11A H 0.064430 0.630597 0.612216 0.073 Uiso 1 1 calc R U . . .
H11B H 0.016181 0.718532 0.639967 0.073 Uiso 1 1 calc R U . . .
C1 C 0.5721(4) 0.6717(3) 0.67105(17) 0.0686(12) Uani 1 1 d . . . . .
H1 H 0.549591 0.723066 0.689740 0.082 Uiso 1 1 calc R U . . .
C29 C 0.5393(4) 0.8910(3) 0.7554(2) 0.0828(15) Uani 1 1 d . . . . .
H29 H 0.579644 0.886939 0.787596 0.099 Uiso 1 1 calc R U . . .
C16 C 0.3260(4) 0.6062(3) 0.72964(16) 0.0638(11) Uani 1 1 d . . . . .
H16 H 0.406608 0.596678 0.731398 0.077 Uiso 1 1 calc R U . . .
C25 C 0.3553(3) 0.8738(2) 0.69702(15) 0.0504(10) Uani 1 1 d . . . . .
C5 C 0.5215(4) 0.5523(3) 0.61230(15) 0.0545(10) Uani 1 1 d . . . . .
C35 C -0.0134(5) 0.8505(3) 0.7655(2) 0.0843(15) Uani 1 1 d . . . . .
H35 H -0.095124 0.852123 0.761245 0.101 Uiso 1 1 calc R U . . .
C36 C 0.0441(4) 0.8545(3) 0.72502(17) 0.0660(12) Uani 1 1 d . . . . .
H36 H 0.000392 0.857442 0.693423 0.079 Uiso 1 1 calc R U . . .
C18 C 0.2470(4) 0.7908(3) 0.53861(14) 0.0560(10) Uani 1 1 d . . . . .
C10 C 0.2272(4) 0.4933(3) 0.55266(16) 0.0680(12) Uani 1 1 d . . . . .
H10 H 0.151546 0.516143 0.553955 0.082 Uiso 1 1 calc R U . . .
C9 C 0.2417(5) 0.4158(3) 0.52208(17) 0.0783(13) Uani 1 1 d . . . . .
H9 H 0.177299 0.386795 0.503163 0.094 Uiso 1 1 calc R U . . .
C13 C 0.0897(5) 0.6261(3) 0.72410(19) 0.0715(13) Uani 1 1 d . . . . .
H13 H 0.008259 0.630832 0.721223 0.086 Uiso 1 1 calc R U . . .
C21 C 0.4565(5) 0.8408(4) 0.50855(19) 0.0853(15) Uani 1 1 d . . . . .
H21 H 0.528178 0.856687 0.498425 0.102 Uiso 1 1 calc R U . . .
C19 C 0.2485(5) 0.8554(3) 0.49972(16) 0.0792(14) Uani 1 1 d . . . . .
H19 H 0.178519 0.881866 0.483967 0.095 Uiso 1 1 calc R U . . .
C33 C 0.1679(6) 0.8448(3) 0.82048(18) 0.0830(15) Uani 1 1 d . . . . .
H33 H 0.208666 0.840183 0.852594 0.100 Uiso 1 1 calc R U . . .
C17 C 0.1391(3) 0.7589(3) 0.55834(13) 0.0595(11) Uani 1 1 d . . . . .
H17A H 0.112368 0.697543 0.543602 0.071 Uiso 1 1 calc R U . . .
H17B H 0.076873 0.806055 0.550212 0.071 Uiso 1 1 calc R U . . .
C34 C 0.0500(6) 0.8440(4) 0.8139(2) 0.0916(17) Uani 1 1 d . . . . .
H34 H 0.009880 0.839201 0.841350 0.110 Uiso 1 1 calc R U . . .
C2 C 0.6874(4) 0.6443(4) 0.6777(2) 0.0880(15) Uani 1 1 d . . . . .
H2 H 0.742303 0.675959 0.700596 0.106 Uiso 1 1 calc R U . . .
C14 C 0.1536(5) 0.5996(3) 0.7685(2) 0.0799(14) Uani 1 1 d . . . . .
H14 H 0.116228 0.587510 0.796146 0.096 Uiso 1 1 calc R U . . .
C22 C 0.4527(4) 0.7775(3) 0.54768(16) 0.0660(11) Uani 1 1 d . . . . .
C7 C 0.4465(5) 0.4263(3) 0.54883(17) 0.0746(13) Uani 1 1 d . . . . .
H7 H 0.522558 0.403892 0.548097 0.089 Uiso 1 1 calc R U . . .
C8 C 0.3532(5) 0.3828(3) 0.52030(19) 0.0878(16) Uani 1 1 d . . . . .
H8 H 0.365589 0.331080 0.499783 0.105 Uiso 1 1 calc R U . . .
C4 C 0.6378(4) 0.5234(4) 0.61732(19) 0.0813(14) Uani 1 1 d . . . . .
H4 H 0.659838 0.472291 0.598342 0.098 Uiso 1 1 calc R U . . .
C31 C 0.3530(5) 0.8587(3) 0.78628(17) 0.0679(13) Uani 1 1 d . . . . .
H31 H 0.393371 0.853140 0.818423 0.081 Uiso 1 1 calc R U . . .
C27 C 0.5400(5) 0.9186(3) 0.6681(2) 0.0849(15) Uani 1 1 d . . . . .
H27 H 0.581259 0.935638 0.642237 0.102 Uiso 1 1 calc R U . . .
C15 C 0.2735(5) 0.5911(3) 0.77172(17) 0.0747(14) Uani 1 1 d . . . . .
H15 H 0.318726 0.575320 0.801893 0.090 Uiso 1 1 calc R U . . .
C3 C 0.7201(4) 0.5697(4) 0.6501(2) 0.0978(17) Uani 1 1 d . . . . .
H3 H 0.798336 0.550320 0.653522 0.117 Uiso 1 1 calc R U . . .
C20 C 0.3534(6) 0.8804(4) 0.48449(19) 0.0952(17) Uani 1 1 d . . . . .
H20 H 0.355109 0.923507 0.458265 0.114 Uiso 1 1 calc R U . . .
Cl4 Cl 0.06804(16) 0.06788(12) 0.57064(9) 0.1462(7) Uani 1 1 d . . . . .
Cl3 Cl 0.31138(16) 0.12442(15) 0.58683(7) 0.1379(6) Uani 1 1 d . . . . .
C39 C 0.1694(5) 0.1560(4) 0.5611(3) 0.122(2) Uani 1 1 d . . . . .
H39A H 0.148051 0.216132 0.575824 0.147 Uiso 1 1 calc R U . . .
H39B H 0.167140 0.166459 0.525534 0.147 Uiso 1 1 calc R U . . .
C38 C 0.8010(5) 1.1384(5) 0.6462(2) 0.133(2) Uani 1 1 d D . . . .
H38A H 0.800169 1.078811 0.627367 0.160 Uiso 1 1 calc R U . A 1
H38B H 0.830267 1.188732 0.626271 0.160 Uiso 1 1 calc R U . A 1
O5 O 0.808(3) 0.816(2) 0.6308(8) 0.212(16) Uani 0.36(2) 1 d D . P B 1
O6 O 0.870(3) 0.925(2) 0.5734(15) 0.228(17) Uani 0.36(2) 1 d D . P B 1
O7 O 0.7329(15) 0.7801(13) 0.5631(9) 0.148(9) Uani 0.36(2) 1 d D . P B 1
O8 O 0.723(2) 0.9314(11) 0.5817(9) 0.111(8) Uani 0.36(2) 1 d D . P B 1
O5A O 0.6969(13) 0.8908(18) 0.5651(7) 0.204(8) Uani 0.64(2) 1 d D . P B 2
O6A O 0.8166(11) 0.8455(11) 0.6366(3) 0.144(5) Uani 0.64(2) 1 d D . P B 2
O7A O 0.817(3) 0.7669(8) 0.5618(5) 0.224(9) Uani 0.64(2) 1 d D . P B 2
O8A O 0.9017(10) 0.8818(14) 0.5710(6) 0.176(7) Uani 0.64(2) 1 d D . P B 2
Cl5 Cl 0.8931(8) 1.1259(18) 0.6964(3) 0.254(4) Uani 0.61(2) 1 d D . P C 1
Cl6 Cl 0.6580(10) 1.1664(9) 0.6532(6) 0.182(4) Uani 0.61(2) 1 d D . P C 1
Cl5A Cl 0.6876(18) 1.1922(18) 0.6684(10) 0.212(8) Uani 0.39(2) 1 d D . P C 2
Cl6A Cl 0.8860(6) 1.0721(7) 0.6935(3) 0.118(4) Uani 0.39(2) 1 d D . P C 2
Cl2 Cl -0.0903(17) 0.3896(12) 0.5776(7) 0.107(5) Uani 0.360(14) 1 d . U P D 1
O1 O -0.0707(18) 0.4866(14) 0.5755(10) 0.148(9) Uani 0.360(14) 1 d . U P D 1
O2 O -0.194(2) 0.382(2) 0.5450(8) 0.140(10) Uani 0.360(14) 1 d . U P D 1
O3 O -0.0222(16) 0.3240(17) 0.5568(10) 0.169(10) Uani 0.360(14) 1 d . U P D 1
O4 O -0.1197(18) 0.3588(14) 0.6207(4) 0.145(8) Uani 0.360(14) 1 d . U P D 1
Cl7 Cl -0.0841(6) 0.3835(5) 0.5745(3) 0.0665(18) Uani 0.640(14) 1 d D U P D 2
O9 O -0.2069(9) 0.3666(11) 0.5642(6) 0.148(6) Uani 0.640(14) 1 d D U P D 2
O10 O -0.0511(11) 0.4671(7) 0.6040(4) 0.123(4) Uani 0.640(14) 1 d D U P D 2
O11 O -0.0367(9) 0.3880(10) 0.5293(3) 0.140(4) Uani 0.640(14) 1 d D U P D 2
O12 O -0.0224(10) 0.3081(5) 0.6030(4) 0.154(5) Uani 0.640(14) 1 d D U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 2.252(3) . ?
Cu1 N5 2.035(3) . ?
Cu1 N3 2.006(3) . ?
Cu1 N4 2.027(3) . ?
Cu1 N1 2.007(3) . ?
Cl1 O5 1.334(15) . ?
Cl1 O6 1.354(15) . ?
Cl1 O7 1.344(11) . ?
Cl1 O8 1.392(13) . ?
Cl1 O5A 1.327(11) . ?
Cl1 O6A 1.390(8) . ?
Cl1 O7A 1.371(9) . ?
Cl1 O8A 1.352(10) . ?
N2 C6 1.343(5) . ?
N2 C10 1.332(5) . ?
N5 C23 1.511(4) . ?
N5 C11 1.476(5) . ?
N5 C17 1.489(4) . ?
N3 C12 1.351(5) . ?
N3 C16 1.350(5) . ?
N4 C18 1.350(5) . ?
N4 C22 1.345(5) . ?
N1 C1 1.345(5) . ?
N1 C5 1.341(5) . ?
C37 C24 1.417(5) . ?
C37 C32 1.443(5) . ?
C37 C36 1.418(6) . ?
C24 C23 1.509(5) . ?
C24 C25 1.412(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.349(7) . ?
C28 C27 1.412(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C32 C33 1.426(6) . ?
C32 C31 1.377(6) . ?
C30 C29 1.424(6) . ?
C30 C25 1.435(5) . ?
C30 C31 1.380(6) . ?
C26 H26 0.9300 . ?
C26 C25 1.430(6) . ?
C26 C27 1.368(6) . ?
C6 C5 1.476(5) . ?
C6 C7 1.386(5) . ?
C12 C11 1.493(6) . ?
C12 C13 1.380(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C1 H1 0.9300 . ?
C1 C2 1.365(6) . ?
C29 H29 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.378(6) . ?
C5 C4 1.383(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.358(6) . ?
C35 C34 1.410(7) . ?
C36 H36 0.9300 . ?
C18 C19 1.384(6) . ?
C18 C17 1.485(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.380(6) . ?
C9 H9 0.9300 . ?
C9 C8 1.366(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.366(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.381(6) . ?
C21 C20 1.382(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.372(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.341(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C34 H34 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.360(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.373(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.369(7) . ?
C8 H8 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.361(7) . ?
C31 H31 0.9300 . ?
C27 H27 0.9300 . ?
C15 H15 0.9300 . ?
C3 H3 0.9300 . ?
C20 H20 0.9300 . ?
Cl4 C39 1.731(6) . ?
Cl3 C39 1.736(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 Cl5 1.609(9) . ?
C38 Cl6 1.725(11) . ?
C38 Cl5A 1.683(15) . ?
C38 Cl6A 1.756(9) . ?
O6 O8 1.74(4) . ?
Cl2 O1 1.36(2) . ?
Cl2 O2 1.39(2) . ?
Cl2 O3 1.371(19) . ?
Cl2 O4 1.33(2) . ?
Cl7 O9 1.417(10) . ?
Cl7 O10 1.428(9) . ?
Cl7 O11 1.408(8) . ?
Cl7 O12 1.427(9) . ?

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
N5 Cu1 N2 112.93(12) . . ?
N3 Cu1 N2 101.21(12) . . ?
N3 Cu1 N5 81.60(13) . . ?
N3 Cu1 N4 161.74(13) . . ?
N3 Cu1 N1 98.95(13) . . ?
N4 Cu1 N2 91.99(12) . . ?
N4 Cu1 N5 81.65(12) . . ?
N1 Cu1 N2 77.25(13) . . ?
N1 Cu1 N5 169.59(12) . . ?
N1 Cu1 N4 96.22(13) . . ?
O5 Cl1 O6 122(2) . . ?
O5 Cl1 O7 95.2(19) . . ?
O5 Cl1 O8 109.0(18) . . ?
O6 Cl1 O8 79(2) . . ?
O7 Cl1 O6 140(2) . . ?
O7 Cl1 O8 104.4(11) . . ?
O5A Cl1 O6A 115.6(10) . . ?
O5A Cl1 O7A 109.9(9) . . ?
O5A Cl1 O8A 121.6(12) . . ?
O7A Cl1 O6A 112.9(8) . . ?
O8A Cl1 O6A 107.0(9) . . ?
O8A Cl1 O7A 86.5(16) . . ?
C6 N2 Cu1 110.1(3) . . ?
C10 N2 Cu1 130.3(3) . . ?
C10 N2 C6 118.9(3) . . ?
C23 N5 Cu1 116.0(2) . . ?
C11 N5 Cu1 103.9(2) . . ?
C11 N5 C23 112.1(3) . . ?
C11 N5 C17 112.8(3) . . ?
C17 N5 Cu1 104.2(2) . . ?
C17 N5 C23 107.7(3) . . ?
C12 N3 Cu1 112.7(3) . . ?
C16 N3 Cu1 128.6(3) . . ?
C16 N3 C12 118.4(4) . . ?
C18 N4 Cu1 111.8(3) . . ?
C22 N4 Cu1 126.8(3) . . ?
C22 N4 C18 121.1(4) . . ?
C1 N1 Cu1 122.7(3) . . ?
C5 N1 Cu1 118.3(3) . . ?
C5 N1 C1 118.7(4) . . ?
C24 C37 C32 119.1(4) . . ?
C36 C37 C24 124.3(4) . . ?
C36 C37 C32 116.6(4) . . ?
C37 C24 C23 120.3(3) . . ?
C25 C24 C37 119.4(3) . . ?
C25 C24 C23 120.3(3) . . ?
C29 C28 H28 119.8 . . ?
C29 C28 C27 120.3(5) . . ?
C27 C28 H28 119.8 . . ?
N5 C23 H23A 108.3 . . ?
N5 C23 H23B 108.3 . . ?
C24 C23 N5 115.7(3) . . ?
C24 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C33 C32 C37 119.1(4) . . ?
C31 C32 C37 119.7(4) . . ?
C31 C32 C33 121.3(4) . . ?
C29 C30 C25 119.2(4) . . ?
C31 C30 C29 121.5(4) . . ?
C31 C30 C25 119.3(4) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C27 C26 C25 121.6(4) . . ?
N2 C6 C5 116.1(3) . . ?
N2 C6 C7 120.9(4) . . ?
C7 C6 C5 122.9(4) . . ?
N3 C12 C11 114.4(4) . . ?
N3 C12 C13 121.3(4) . . ?
C13 C12 C11 124.2(4) . . ?
N5 C11 C12 109.1(3) . . ?
N5 C11 H11A 109.9 . . ?
N5 C11 H11B 109.9 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.7(4) . . ?
C2 C1 H1 118.7 . . ?
C28 C29 C30 121.4(5) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
N3 C16 H16 119.0 . . ?
N3 C16 C15 122.1(4) . . ?
C15 C16 H16 119.0 . . ?
C24 C25 C30 119.8(4) . . ?
C24 C25 C26 122.8(4) . . ?
C26 C25 C30 117.2(4) . . ?
N1 C5 C6 116.5(3) . . ?
N1 C5 C4 120.3(4) . . ?
C4 C5 C6 123.2(4) . . ?
C36 C35 H35 119.8 . . ?
C36 C35 C34 120.5(5) . . ?
C34 C35 H35 119.8 . . ?
C37 C36 H36 118.9 . . ?
C35 C36 C37 122.2(4) . . ?
C35 C36 H36 118.9 . . ?
N4 C18 C19 120.0(4) . . ?
N4 C18 C17 115.5(3) . . ?
C19 C18 C17 124.5(4) . . ?
N2 C10 H10 118.6 . . ?
N2 C10 C9 122.7(4) . . ?
C9 C10 H10 118.6 . . ?
C10 C9 H9 120.8 . . ?
C8 C9 C10 118.3(5) . . ?
C8 C9 H9 120.8 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(5) . . ?
C14 C13 H13 120.1 . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.7(5) . . ?
C20 C21 H21 120.1 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(5) . . ?
C34 C33 H33 119.3 . . ?
N5 C17 H17A 110.1 . . ?
N5 C17 H17B 110.1 . . ?
C18 C17 N5 107.9(3) . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.1(5) . . ?
C33 C34 H34 119.9 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.5(5) . . ?
C3 C2 H2 120.7 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.3(5) . . ?
C15 C14 H14 120.4 . . ?
N4 C22 C21 120.1(4) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(5) . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C32 C31 C30 122.1(4) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.3(5) . . ?
C26 C27 H27 119.9 . . ?
C16 C15 H15 120.5 . . ?
C14 C15 C16 119.0(5) . . ?
C14 C15 H15 120.5 . . ?
C2 C3 C4 119.8(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C21 C20 H20 120.4 . . ?
C19 C20 C21 119.3(5) . . ?
C19 C20 H20 120.4 . . ?
Cl4 C39 Cl3 112.1(3) . . ?
Cl4 C39 H39A 109.2 . . ?
Cl4 C39 H39B 109.2 . . ?
Cl3 C39 H39A 109.2 . . ?
Cl3 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
H38A C38 H38B 107.3 . . ?
Cl5 C38 H38A 108.0 . . ?
Cl5 C38 H38B 108.0 . . ?
Cl5 C38 Cl6 117.0(7) . . ?
Cl6 C38 H38A 108.0 . . ?
Cl6 C38 H38B 108.0 . . ?
Cl5A C38 Cl6A 110.5(9) . . ?
Cl1 O6 O8 51.6(11) . . ?
Cl1 O8 O6 49.7(12) . . ?
O1 Cl2 O2 100(2) . . ?
O1 Cl2 O3 122(2) . . ?
O3 Cl2 O2 100.3(19) . . ?
O4 Cl2 O1 114.6(19) . . ?
O4 Cl2 O2 103.4(17) . . ?
O4 Cl2 O3 112.2(19) . . ?
O9 Cl7 O10 115.0(9) . . ?
O9 Cl7 O12 112.9(9) . . ?
O10 Cl7 O12 102.5(7) . . ?
O11 Cl7 O9 109.5(8) . . ?
O11 Cl7 O10 110.2(7) . . ?
O11 Cl7 O12 106.2(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
Cu1 N2 C6 C5 11.7(4) . . . . ?
Cu1 N2 C6 C7 -171.0(3) . . . . ?
Cu1 N2 C10 C9 168.9(3) . . . . ?
Cu1 N5 C23 C24 -45.6(4) . . . . ?
Cu1 N5 C11 C12 44.6(3) . . . . ?
Cu1 N5 C17 C18 -45.6(3) . . . . ?
Cu1 N3 C12 C11 1.9(4) . . . . ?
Cu1 N3 C12 C13 -176.1(3) . . . . ?
Cu1 N3 C16 C15 171.3(3) . . . . ?
Cu1 N4 C18 C19 172.2(3) . . . . ?
Cu1 N4 C18 C17 -6.1(4) . . . . ?
Cu1 N4 C22 C21 -172.1(3) . . . . ?
Cu1 N1 C1 C2 -173.2(4) . . . . ?
Cu1 N1 C5 C6 -7.8(4) . . . . ?
Cu1 N1 C5 C4 172.3(3) . . . . ?
N2 C6 C5 N1 -3.8(5) . . . . ?
N2 C6 C5 C4 176.0(4) . . . . ?
N2 C6 C7 C8 0.2(6) . . . . ?
N2 C10 C9 C8 -0.1(7) . . . . ?
N3 C12 C11 N5 -32.2(4) . . . . ?
N3 C12 C13 C14 3.6(6) . . . . ?
N3 C16 C15 C14 3.7(6) . . . . ?
N4 C18 C19 C20 1.6(7) . . . . ?
N4 C18 C17 N5 35.5(5) . . . . ?
N1 C1 C2 C3 0.4(8) . . . . ?
N1 C5 C4 C3 1.8(7) . . . . ?
C37 C24 C23 N5 -95.7(4) . . . . ?
C37 C24 C25 C30 7.8(5) . . . . ?
C37 C24 C25 C26 -167.2(3) . . . . ?
C37 C32 C33 C34 -3.6(6) . . . . ?
C37 C32 C31 C30 4.4(6) . . . . ?
C24 C37 C32 C33 -177.8(3) . . . . ?
C24 C37 C32 C31 2.2(5) . . . . ?
C24 C37 C36 C35 -179.8(4) . . . . ?
C23 N5 C11 C12 -81.4(4) . . . . ?
C23 N5 C17 C18 78.2(4) . . . . ?
C23 C24 C25 C30 -173.6(3) . . . . ?
C23 C24 C25 C26 11.4(5) . . . . ?
C32 C37 C24 C23 173.2(3) . . . . ?
C32 C37 C24 C25 -8.2(5) . . . . ?
C32 C37 C36 C35 -2.0(6) . . . . ?
C32 C33 C34 C35 0.3(7) . . . . ?
C6 N2 C10 C9 -0.3(6) . . . . ?
C6 C5 C4 C3 -178.0(4) . . . . ?
C6 C7 C8 C9 -0.6(7) . . . . ?
C12 N3 C16 C15 -1.5(5) . . . . ?
C12 C13 C14 C15 -1.3(6) . . . . ?
C11 N5 C23 C24 73.5(4) . . . . ?
C11 N5 C17 C18 -157.6(3) . . . . ?
C11 C12 C13 C14 -174.2(4) . . . . ?
C1 N1 C5 C6 177.4(3) . . . . ?
C1 N1 C5 C4 -2.4(6) . . . . ?
C1 C2 C3 C4 -1.1(9) . . . . ?
C29 C28 C27 C26 -1.2(7) . . . . ?
C29 C30 C25 C24 -178.3(3) . . . . ?
C29 C30 C25 C26 -3.0(5) . . . . ?
C29 C30 C31 C32 172.0(4) . . . . ?
C16 N3 C12 C11 175.8(3) . . . . ?
C16 N3 C12 C13 -2.2(5) . . . . ?
C25 C24 C23 N5 85.6(4) . . . . ?
C25 C30 C29 C28 3.4(6) . . . . ?
C25 C30 C31 C32 -4.9(6) . . . . ?
C25 C26 C27 C28 1.5(7) . . . . ?
C5 N1 C1 C2 1.3(6) . . . . ?
C5 C6 C7 C8 177.4(4) . . . . ?
C5 C4 C3 C2 0.0(8) . . . . ?
C36 C37 C24 C23 -9.0(5) . . . . ?
C36 C37 C24 C25 169.6(3) . . . . ?
C36 C37 C32 C33 4.3(5) . . . . ?
C36 C37 C32 C31 -175.7(4) . . . . ?
C36 C35 C34 C33 2.1(7) . . . . ?
C18 N4 C22 C21 1.1(6) . . . . ?
C18 C19 C20 C21 -0.4(8) . . . . ?
C10 N2 C6 C5 -177.1(3) . . . . ?
C10 N2 C6 C7 0.2(6) . . . . ?
C10 C9 C8 C7 0.6(7) . . . . ?
C13 C12 C11 N5 145.8(4) . . . . ?
C13 C14 C15 C16 -2.2(6) . . . . ?
C19 C18 C17 N5 -142.7(4) . . . . ?
C33 C32 C31 C30 -175.6(4) . . . . ?
C17 N5 C23 C24 -161.9(3) . . . . ?
C17 N5 C11 C12 156.8(3) . . . . ?
C17 C18 C19 C20 179.7(4) . . . . ?
C34 C35 C36 C37 -1.2(7) . . . . ?
C22 N4 C18 C19 -2.0(6) . . . . ?
C22 N4 C18 C17 179.8(3) . . . . ?
C22 C21 C20 C19 -0.5(8) . . . . ?
C7 C6 C5 N1 178.9(4) . . . . ?
C7 C6 C5 C4 -1.3(6) . . . . ?
C31 C32 C33 C34 176.5(4) . . . . ?
C31 C30 C29 C28 -173.5(4) . . . . ?
C31 C30 C25 C24 -1.3(5) . . . . ?
C31 C30 C25 C26 174.0(3) . . . . ?
C27 C28 C29 C30 -1.3(7) . . . . ?
C27 C26 C25 C24 175.7(4) . . . . ?
C27 C26 C25 C30 0.6(6) . . . . ?
C20 C21 C22 N4 0.2(7) . . . . ?
O5 Cl1 O6 O8 -105(2) . . . . ?
O5 Cl1 O8 O6 120(2) . . . . ?
O7 Cl1 O6 O8 99(3) . . . . ?
O7 Cl1 O8 O6 -139(2) . . . . ?

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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2269988'
loop_
_audit_author_name
_audit_author_address
'SOMNATH MAJI'
;IIT Hyderabad
India
;
_audit_update_record             
;
2023-10-20 deposited with the CCDC.	2023-11-28 downloaded from the CCDC.
;
_audit_creation_date             2023-10-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H31 Cu N5, 2(Cl O4), H2 O'
_chemical_formula_sum            'C39 H33 Cl2 Cu N5 O9'
_chemical_formula_weight         850.14
_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           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   17.9030(10)
_cell_length_b                   14.6724(10)
_cell_length_c                   28.0693(18)
_cell_angle_alpha                90
_cell_angle_beta                 93.893(2)
_cell_angle_gamma                90
_cell_volume                     7356.2(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.75
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0960 before and 0.0665 after correction.
The Ratio of minimum to maximum transmission is 0.8184.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.078
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            74007
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.991
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_min         1.796
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5123
_reflns_number_total             6482
_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 V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         6482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.030
_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)+(0.0362P)²+8.6833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0928
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(O5A)=Sof(O6A)=Sof(O7A)=Sof(O8A)=1-FVAR(1)
 Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=FVAR(1)
 Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=1-FVAR(2)
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=FVAR(2)
3.a Free rotating group:
 O9(H9A,H9B)
3.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C17(H17A,H17B), C23(H23A,H23B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25),
  C26(H26), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.91448(15) 0.60766(19) 0.59593(10) 0.0548(7) Uani 1 1 d . . . . .
H1 H 0.938492 0.592301 0.625248 0.066 Uiso 1 1 calc R U . . .
C2 C 0.95676(18) 0.6388(2) 0.56025(13) 0.0704(9) Uani 1 1 d . . . . .
H2 H 1.008456 0.644123 0.565302 0.084 Uiso 1 1 calc R U . . .
C3 C 0.9216(2) 0.6619(2) 0.51732(13) 0.0743(10) Uani 1 1 d . . . . .
H3 H 0.949239 0.684015 0.492925 0.089 Uiso 1 1 calc R U . . .
C4 C 0.84509(19) 0.65235(18) 0.51015(10) 0.0607(8) Uani 1 1 d . . . . .
H4 H 0.820533 0.667937 0.481030 0.073 Uiso 1 1 calc R U . . .
C5 C 0.80529(14) 0.61900(16) 0.54726(9) 0.0442(6) Uani 1 1 d . . . . .
C6 C 0.72461(15) 0.59878(16) 0.54348(9) 0.0448(6) Uani 1 1 d . . . . .
C7 C 0.67877(18) 0.60852(19) 0.50227(10) 0.0616(8) Uani 1 1 d . . . . .
H7 H 0.697901 0.630887 0.474593 0.074 Uiso 1 1 calc R U . . .
C8 C 0.6046(2) 0.5849(2) 0.50254(13) 0.0744(10) Uani 1 1 d . . . . .
H8 H 0.572943 0.591517 0.475098 0.089 Uiso 1 1 calc R U . . .
C9 C 0.57777(17) 0.5516(2) 0.54330(13) 0.0695(9) Uani 1 1 d . . . . .
H9 H 0.527829 0.534424 0.543865 0.083 Uiso 1 1 calc R U . . .
C10 C 0.62548(15) 0.54362(19) 0.58373(11) 0.0572(7) Uani 1 1 d . . . . .
H10 H 0.606977 0.521394 0.611634 0.069 Uiso 1 1 calc R U . . .
C11 C 0.84997(18) 0.42180(19) 0.70587(11) 0.0649(8) Uani 1 1 d . . . . .
H11A H 0.894153 0.400583 0.691027 0.078 Uiso 1 1 calc R U . . .
H11B H 0.842292 0.381834 0.732624 0.078 Uiso 1 1 calc R U . . .
C12 C 0.86479(14) 0.51626(19) 0.72464(9) 0.0485(6) Uani 1 1 d . . . . .
C13 C 0.90077(17) 0.5322(2) 0.76899(10) 0.0626(8) Uani 1 1 d . . . . .
H13 H 0.913495 0.483489 0.789138 0.075 Uiso 1 1 calc R U . . .
C14 C 0.91769(17) 0.6190(2) 0.78335(11) 0.0693(9) Uani 1 1 d . . . . .
H14 H 0.941374 0.629776 0.813336 0.083 Uiso 1 1 calc R U . . .
C15 C 0.89939(16) 0.6906(2) 0.75304(11) 0.0645(8) Uani 1 1 d . . . . .
H15 H 0.911338 0.750257 0.761708 0.077 Uiso 1 1 calc R U . . .
C16 C 0.86305(15) 0.67112(19) 0.70972(10) 0.0558(7) Uani 1 1 d . . . . .
H16 H 0.849928 0.719076 0.689160 0.067 Uiso 1 1 calc R U . . .
C17 C 0.71485(18) 0.4043(2) 0.69526(12) 0.0675(8) Uani 1 1 d . . . . .
H17A H 0.723622 0.362668 0.721909 0.081 Uiso 1 1 calc R U . . .
H17B H 0.677566 0.376577 0.673107 0.081 Uiso 1 1 calc R U . . .
C18 C 0.68303(14) 0.49061(19) 0.71357(9) 0.0491(6) Uani 1 1 d . . . . .
C19 C 0.63903(16) 0.4912(2) 0.75185(10) 0.0619(8) Uani 1 1 d . . . . .
H19 H 0.633211 0.438483 0.769582 0.074 Uiso 1 1 calc R U . . .
C20 C 0.60378(17) 0.5702(2) 0.76369(11) 0.0682(9) Uani 1 1 d . . . . .
H20 H 0.573227 0.571310 0.789189 0.082 Uiso 1 1 calc R U . . .
C21 C 0.61401(17) 0.6474(2) 0.73765(11) 0.0696(9) Uani 1 1 d . . . . .
H21 H 0.590172 0.701482 0.744855 0.084 Uiso 1 1 calc R U . . .
C22 C 0.66012(16) 0.6433(2) 0.70070(11) 0.0627(8) Uani 1 1 d . . . . .
H22 H 0.668288 0.696165 0.683496 0.075 Uiso 1 1 calc R U . . .
C23 C 0.79512(17) 0.32949(18) 0.64120(10) 0.0588(7) Uani 1 1 d . . . . .
H23A H 0.847282 0.324850 0.634149 0.071 Uiso 1 1 calc R U . . .
H23B H 0.783112 0.276222 0.659667 0.071 Uiso 1 1 calc R U . . .
C24 C 0.74729(15) 0.32898(17) 0.59497(10) 0.0504(6) Uani 1 1 d . . . . .
C25 C 0.67490(17) 0.29370(19) 0.59376(12) 0.0638(8) Uani 1 1 d . . . . .
H25 H 0.657817 0.268230 0.621341 0.077 Uiso 1 1 calc R U . . .
C26 C 0.62824(16) 0.2956(2) 0.55299(13) 0.0669(9) Uani 1 1 d . . . . .
H26 H 0.579905 0.272689 0.553843 0.080 Uiso 1 1 calc R U . . .
C27 C 0.65102(15) 0.33043(18) 0.51080(11) 0.0562(7) Uani 1 1 d . . . . .
C28 C 0.60336(18) 0.3336(2) 0.46775(15) 0.0747(10) Uani 1 1 d . . . . .
H28 H 0.554962 0.310674 0.467934 0.090 Uiso 1 1 calc R U . . .
C29 C 0.6262(2) 0.3685(2) 0.42755(14) 0.0795(10) Uani 1 1 d . . . . .
H29 H 0.593311 0.370092 0.400476 0.095 Uiso 1 1 calc R U . . .
C30 C 0.70034(19) 0.4035(2) 0.42501(12) 0.0679(9) Uani 1 1 d . . . . .
C31 C 0.7256(3) 0.4412(3) 0.38375(13) 0.0909(12) Uani 1 1 d . . . . .
H31 H 0.693570 0.443744 0.356300 0.109 Uiso 1 1 calc R U . . .
C32 C 0.7971(3) 0.4747(3) 0.38261(14) 0.0959(12) Uani 1 1 d . . . . .
H32 H 0.812508 0.500643 0.354667 0.115 Uiso 1 1 calc R U . . .
C33 C 0.8462(2) 0.4704(2) 0.42243(13) 0.0770(10) Uani 1 1 d . . . . .
H33 H 0.894554 0.492772 0.420984 0.092 Uiso 1 1 calc R U . . .
C34 C 0.82428(17) 0.43272(18) 0.46507(11) 0.0563(7) Uani 1 1 d . . . . .
C35 C 0.87234(15) 0.42657(18) 0.50715(11) 0.0566(7) Uani 1 1 d . . . . .
H35 H 0.921822 0.445343 0.506120 0.068 Uiso 1 1 calc R U . . .
C36 C 0.84912(14) 0.39458(17) 0.54858(10) 0.0500(6) Uani 1 1 d . . . . .
H36 H 0.882557 0.393029 0.575408 0.060 Uiso 1 1 calc R U . . .
C37 C 0.77385(13) 0.36277(16) 0.55230(9) 0.0438(6) Uani 1 1 d . . . . .
C38 C 0.72546(14) 0.36407(16) 0.51011(10) 0.0465(6) Uani 1 1 d . . . . .
C39 C 0.74993(15) 0.39972(18) 0.46664(10) 0.0511(7) Uani 1 1 d . . . . .
Cl1 Cl 0.53015(4) 0.36842(5) 0.85514(3) 0.0603(2) Uani 1 1 d . . . . .
Cl2 Cl 0.53970(4) 0.82871(6) 0.63868(3) 0.0683(2) Uani 1 1 d . . . . .
Cu Cu 0.77171(2) 0.56329(2) 0.63975(2) 0.04178(10) Uani 1 1 d . . . . .
N1 N 0.84039(11) 0.59860(14) 0.59011(7) 0.0427(5) Uani 1 1 d . . . . .
N2 N 0.69763(11) 0.56699(14) 0.58388(7) 0.0449(5) Uani 1 1 d . . . . .
N3 N 0.69394(11) 0.56605(15) 0.68841(7) 0.0479(5) Uani 1 1 d . . . . .
N4 N 0.84558(11) 0.58602(14) 0.69566(7) 0.0461(5) Uani 1 1 d . . . . .
N5 N 0.78515(12) 0.41345(14) 0.67104(8) 0.0491(5) Uani 1 1 d . . . . .
O5 O 0.6050(4) 0.3668(5) 0.8424(3) 0.093(2) Uani 0.650(10) 1 d . . P A 1
O6 O 0.5244(5) 0.3720(7) 0.90400(16) 0.156(4) Uani 0.650(10) 1 d . . P A 1
O7 O 0.4893(5) 0.2963(7) 0.8408(4) 0.184(5) Uani 0.650(10) 1 d . . P A 1
O8 O 0.4980(5) 0.4506(6) 0.8377(4) 0.183(6) Uani 0.650(10) 1 d . . P A 1
O5A O 0.6009(9) 0.3546(16) 0.8672(11) 0.227(12) Uani 0.350(10) 1 d . . P A 2
O6A O 0.5108(7) 0.4387(10) 0.8785(7) 0.143(7) Uani 0.350(10) 1 d . . P A 2
O7A O 0.5024(9) 0.2793(8) 0.8612(7) 0.153(8) Uani 0.350(10) 1 d . . P A 2
O8A O 0.5126(10) 0.3739(12) 0.8067(3) 0.170(8) Uani 0.350(10) 1 d . . P A 2
O9 O 0.75210(15) 0.78200(19) 0.61365(12) 0.1032(8) Uani 1 1 d G . . . .
H9A H 0.711885 0.810417 0.618374 0.155 Uiso 1 1 d G U . . .
H9B H 0.789384 0.816744 0.620181 0.155 Uiso 1 1 d G U . . .
O1A O 0.5716(14) 0.7875(12) 0.5966(5) 0.144(6) Uani 0.48(4) 1 d . . P B 1
O2A O 0.6016(12) 0.8412(14) 0.6735(10) 0.108(6) Uani 0.48(4) 1 d . . P B 1
O3A O 0.4929(9) 0.7635(12) 0.6549(9) 0.130(7) Uani 0.48(4) 1 d . . P B 1
O4A O 0.5053(13) 0.9026(19) 0.6244(10) 0.142(9) Uani 0.48(4) 1 d . . P B 1
O1 O 0.5409(16) 0.7863(13) 0.5982(5) 0.177(7) Uani 0.52(4) 1 d . . P B 2
O2 O 0.6109(6) 0.8415(13) 0.6588(8) 0.084(4) Uani 0.52(4) 1 d . . P B 2
O3 O 0.4937(8) 0.7814(14) 0.6691(8) 0.133(5) Uani 0.52(4) 1 d . . P B 2
O4 O 0.5053(11) 0.9231(13) 0.6332(6) 0.083(3) Uani 0.52(4) 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.374(4) . ?
C1 N1 1.332(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.364(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(4) . ?
C5 C6 1.471(4) . ?
C5 N1 1.352(3) . ?
C6 C7 1.379(4) . ?
C6 N2 1.346(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.361(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(4) . ?
C10 H10 0.9300 . ?
C10 N2 1.336(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.500(4) . ?
C11 N5 1.471(3) . ?
C12 C13 1.382(4) . ?
C12 N4 1.338(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.364(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.370(4) . ?
C16 H16 0.9300 . ?
C16 N4 1.340(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.494(4) . ?
C17 N5 1.477(4) . ?
C18 C19 1.375(4) . ?
C18 N3 1.334(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.372(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.366(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.370(4) . ?
C22 H22 0.9300 . ?
C22 N3 1.342(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.506(4) . ?
C23 N5 1.507(3) . ?
C24 C25 1.394(4) . ?
C24 C37 1.408(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.371(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(4) . ?
C27 C28 1.432(4) . ?
C27 C38 1.422(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.328(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.429(5) . ?
C30 C31 1.387(5) . ?
C30 C39 1.420(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.374(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.375(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.398(4) . ?
C34 C35 1.416(4) . ?
C34 C39 1.420(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.346(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.437(3) . ?
C37 C38 1.419(3) . ?
C38 C39 1.424(4) . ?
Cl1 O5 1.411(7) . ?
Cl1 O6 1.383(4) . ?
Cl1 O7 1.333(7) . ?
Cl1 O8 1.409(5) . ?
Cl1 O5A 1.305(15) . ?
Cl1 O6A 1.282(8) . ?
Cl1 O7A 1.413(11) . ?
Cl1 O8A 1.377(9) . ?
Cl2 O1A 1.475(15) . ?
Cl2 O2A 1.439(18) . ?
Cl2 O3A 1.370(14) . ?
Cl2 O4A 1.30(2) . ?
Cl2 O1 1.296(13) . ?
Cl2 O2 1.371(12) . ?
Cl2 O3 1.408(14) . ?
Cl2 O4 1.519(19) . ?
Cu N1 1.989(2) . ?
Cu N2 1.985(2) . ?
Cu N3 2.016(2) . ?
Cu N4 2.010(2) . ?
Cu N5 2.374(2) . ?
O9 H9A 0.8501 . ?
O9 H9B 0.8500 . ?

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
C2 C1 H1 118.8 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.5(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.9(3) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 124.6(2) . . ?
N1 C5 C4 120.9(3) . . ?
N1 C5 C6 114.5(2) . . ?
C7 C6 C5 124.4(3) . . ?
N2 C6 C5 114.6(2) . . ?
N2 C6 C7 121.0(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.3(3) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.1 . . ?
N2 C10 C9 121.7(3) . . ?
N2 C10 H10 119.1 . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
N5 C11 H11A 108.5 . . ?
N5 C11 H11B 108.5 . . ?
N5 C11 C12 115.0(2) . . ?
C13 C12 C11 122.2(2) . . ?
N4 C12 C11 117.5(2) . . ?
N4 C12 C13 120.2(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 121.0 . . ?
C16 C15 C14 117.9(3) . . ?
C16 C15 H15 121.0 . . ?
C15 C16 H16 118.6 . . ?
N4 C16 C15 122.9(3) . . ?
N4 C16 H16 118.6 . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
N5 C17 H17A 108.3 . . ?
N5 C17 H17B 108.3 . . ?
N5 C17 C18 116.0(2) . . ?
C19 C18 C17 121.8(3) . . ?
N3 C18 C17 116.6(2) . . ?
N3 C18 C19 121.3(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.3(3) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.6(3) . . ?
C22 C21 H21 120.7 . . ?
C21 C22 H22 118.8 . . ?
N3 C22 C21 122.5(3) . . ?
N3 C22 H22 118.8 . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C24 C23 N5 113.7(2) . . ?
N5 C23 H23A 108.8 . . ?
N5 C23 H23B 108.8 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 C37 118.5(3) . . ?
C37 C24 C23 121.7(2) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.7(3) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.7(3) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C28 122.9(3) . . ?
C26 C27 C38 118.2(3) . . ?
C38 C27 C28 118.8(3) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 C27 121.9(3) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.4(3) . . ?
C30 C29 H29 119.3 . . ?
C31 C30 C29 122.8(3) . . ?
C31 C30 C39 118.8(3) . . ?
C39 C30 C29 118.4(3) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.3(4) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 120.9(4) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C35 123.3(3) . . ?
C33 C34 C39 118.6(3) . . ?
C35 C34 C39 118.0(3) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 C34 122.5(3) . . ?
C36 C35 H35 118.8 . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C37 121.5(3) . . ?
C37 C36 H36 119.2 . . ?
C24 C37 C36 123.3(2) . . ?
C24 C37 C38 119.5(2) . . ?
C38 C37 C36 117.2(2) . . ?
C27 C38 C39 118.8(3) . . ?
C37 C38 C27 120.2(3) . . ?
C37 C38 C39 120.9(2) . . ?
C30 C39 C34 119.8(3) . . ?
C30 C39 C38 120.5(3) . . ?
C34 C39 C38 119.7(2) . . ?
O6 Cl1 O5 112.9(5) . . ?
O6 Cl1 O8 104.8(6) . . ?
O7 Cl1 O5 114.9(6) . . ?
O7 Cl1 O6 104.6(5) . . ?
O7 Cl1 O8 111.8(7) . . ?
O8 Cl1 O5 107.4(4) . . ?
O5A Cl1 O7A 99.7(14) . . ?
O5A Cl1 O8A 114.6(13) . . ?
O6A Cl1 O5A 106.5(11) . . ?
O6A Cl1 O7A 125.0(11) . . ?
O6A Cl1 O8A 114.0(9) . . ?
O8A Cl1 O7A 96.6(8) . . ?
O2A Cl2 O1A 105.9(10) . . ?
O3A Cl2 O1A 105.0(10) . . ?
O3A Cl2 O2A 108.9(12) . . ?
O4A Cl2 O1A 107.3(14) . . ?
O4A Cl2 O2A 115.5(15) . . ?
O4A Cl2 O3A 113.5(13) . . ?
O1 Cl2 O2 110.9(12) . . ?
O1 Cl2 O3 109.8(11) . . ?
O1 Cl2 O4 112.3(11) . . ?
O2 Cl2 O3 112.5(10) . . ?
O2 Cl2 O4 106.0(11) . . ?
O3 Cl2 O4 105.1(10) . . ?
N1 Cu N3 163.31(9) . . ?
N1 Cu N4 95.65(8) . . ?
N1 Cu N5 116.65(8) . . ?
N2 Cu N1 81.44(8) . . ?
N2 Cu N3 94.57(8) . . ?
N2 Cu N4 168.88(9) . . ?
N2 Cu N5 111.30(8) . . ?
N3 Cu N5 79.93(8) . . ?
N4 Cu N3 85.16(8) . . ?
N4 Cu N5 79.63(8) . . ?
C1 N1 C5 119.1(2) . . ?
C1 N1 Cu 126.73(18) . . ?
C5 N1 Cu 114.12(16) . . ?
C6 N2 Cu 114.61(16) . . ?
C10 N2 C6 119.2(2) . . ?
C10 N2 Cu 126.13(19) . . ?
C18 N3 C22 118.7(2) . . ?
C18 N3 Cu 118.33(18) . . ?
C22 N3 Cu 122.39(19) . . ?
C12 N4 C16 119.2(2) . . ?
C12 N4 Cu 118.43(18) . . ?
C16 N4 Cu 120.84(17) . . ?
C11 N5 C17 111.1(2) . . ?
C11 N5 C23 108.6(2) . . ?
C11 N5 Cu 102.97(15) . . ?
C17 N5 C23 108.6(2) . . ?
C17 N5 Cu 100.75(16) . . ?
C23 N5 Cu 124.36(16) . . ?
H9A O9 H9B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -1.0(5) . . . . ?
C2 C1 N1 C5 1.4(4) . . . . ?
C2 C1 N1 Cu -175.1(2) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C3 C4 C5 C6 -175.1(3) . . . . ?
C3 C4 C5 N1 1.8(4) . . . . ?
C4 C5 C6 C7 1.5(4) . . . . ?
C4 C5 C6 N2 180.0(2) . . . . ?
C4 C5 N1 C1 -2.5(4) . . . . ?
C4 C5 N1 Cu 174.47(19) . . . . ?
C5 C6 C7 C8 178.0(3) . . . . ?
C5 C6 N2 C10 -177.7(2) . . . . ?
C5 C6 N2 Cu 4.0(3) . . . . ?
C6 C5 N1 C1 174.8(2) . . . . ?
C6 C5 N1 Cu -8.3(3) . . . . ?
C6 C7 C8 C9 -0.5(5) . . . . ?
C7 C6 N2 C10 0.8(4) . . . . ?
C7 C6 N2 Cu -177.5(2) . . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
C8 C9 C10 N2 -0.6(5) . . . . ?
C9 C10 N2 C6 -0.3(4) . . . . ?
C9 C10 N2 Cu 177.7(2) . . . . ?
C11 C12 C13 C14 175.5(3) . . . . ?
C11 C12 N4 C16 -175.0(3) . . . . ?
C11 C12 N4 Cu 18.8(3) . . . . ?
C12 C11 N5 C17 -83.6(3) . . . . ?
C12 C11 N5 C23 157.0(2) . . . . ?
C12 C11 N5 Cu 23.5(3) . . . . ?
C12 C13 C14 C15 -0.8(5) . . . . ?
C13 C12 N4 C16 1.4(4) . . . . ?
C13 C12 N4 Cu -164.8(2) . . . . ?
C13 C14 C15 C16 1.5(5) . . . . ?
C14 C15 C16 N4 -0.8(5) . . . . ?
C15 C16 N4 C12 -0.7(4) . . . . ?
C15 C16 N4 Cu 165.2(2) . . . . ?
C17 C18 C19 C20 -172.1(3) . . . . ?
C17 C18 N3 C22 173.4(3) . . . . ?
C17 C18 N3 Cu -15.1(3) . . . . ?
C18 C17 N5 C11 79.4(3) . . . . ?
C18 C17 N5 C23 -161.2(2) . . . . ?
C18 C17 N5 Cu -29.2(3) . . . . ?
C18 C19 C20 C21 -1.0(5) . . . . ?
C19 C18 N3 C22 -0.9(4) . . . . ?
C19 C18 N3 Cu 170.6(2) . . . . ?
C19 C20 C21 C22 -0.7(5) . . . . ?
C20 C21 C22 N3 1.8(5) . . . . ?
C21 C22 N3 C18 -0.9(4) . . . . ?
C21 C22 N3 Cu -172.1(2) . . . . ?
C23 C24 C25 C26 177.0(3) . . . . ?
C23 C24 C37 C36 4.1(4) . . . . ?
C23 C24 C37 C38 -177.5(2) . . . . ?
C24 C23 N5 C11 -161.3(2) . . . . ?
C24 C23 N5 C17 77.8(3) . . . . ?
C24 C23 N5 Cu -40.1(3) . . . . ?
C24 C25 C26 C27 1.6(4) . . . . ?
C24 C37 C38 C27 -0.8(3) . . . . ?
C24 C37 C38 C39 178.5(2) . . . . ?
C25 C24 C37 C36 -175.4(2) . . . . ?
C25 C24 C37 C38 3.0(4) . . . . ?
C25 C26 C27 C28 -179.7(3) . . . . ?
C25 C26 C27 C38 0.8(4) . . . . ?
C26 C27 C28 C29 179.3(3) . . . . ?
C26 C27 C38 C37 -1.1(4) . . . . ?
C26 C27 C38 C39 179.6(2) . . . . ?
C27 C28 C29 C30 0.9(5) . . . . ?
C27 C38 C39 C30 1.4(4) . . . . ?
C27 C38 C39 C34 -179.3(2) . . . . ?
C28 C27 C38 C37 179.3(2) . . . . ?
C28 C27 C38 C39 0.0(4) . . . . ?
C28 C29 C30 C31 -179.3(3) . . . . ?
C28 C29 C30 C39 0.5(5) . . . . ?
C29 C30 C31 C32 179.6(3) . . . . ?
C29 C30 C39 C34 179.1(3) . . . . ?
C29 C30 C39 C38 -1.7(4) . . . . ?
C30 C31 C32 C33 1.1(6) . . . . ?
C31 C30 C39 C34 -1.1(4) . . . . ?
C31 C30 C39 C38 178.1(3) . . . . ?
C31 C32 C33 C34 -0.7(6) . . . . ?
C32 C33 C34 C35 -179.9(3) . . . . ?
C32 C33 C34 C39 -0.6(5) . . . . ?
C33 C34 C35 C36 176.4(3) . . . . ?
C33 C34 C39 C30 1.5(4) . . . . ?
C33 C34 C39 C38 -177.8(3) . . . . ?
C34 C35 C36 C37 1.3(4) . . . . ?
C35 C34 C39 C30 -179.1(2) . . . . ?
C35 C34 C39 C38 1.6(4) . . . . ?
C35 C36 C37 C24 -179.9(2) . . . . ?
C35 C36 C37 C38 1.7(4) . . . . ?
C36 C37 C38 C27 177.7(2) . . . . ?
C36 C37 C38 C39 -3.0(3) . . . . ?
C37 C24 C25 C26 -3.4(4) . . . . ?
C37 C38 C39 C30 -177.9(2) . . . . ?
C37 C38 C39 C34 1.4(4) . . . . ?
C38 C27 C28 C29 -1.2(4) . . . . ?
C39 C30 C31 C32 -0.2(5) . . . . ?
C39 C34 C35 C36 -3.0(4) . . . . ?
N1 C1 C2 C3 0.4(5) . . . . ?
N1 C5 C6 C7 -175.6(2) . . . . ?
N1 C5 C6 N2 2.8(3) . . . . ?
N2 C6 C7 C8 -0.4(4) . . . . ?
N3 C18 C19 C20 1.9(4) . . . . ?
N4 C12 C13 C14 -0.7(4) . . . . ?
N5 C11 C12 C13 153.4(3) . . . . ?
N5 C11 C12 N4 -30.3(4) . . . . ?
N5 C17 C18 C19 -152.9(3) . . . . ?
N5 C17 C18 N3 32.8(4) . . . . ?
N5 C23 C24 C25 -88.0(3) . . . . ?
N5 C23 C24 C37 92.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
