# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_mo_snm_mkk_exp32_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2482745'
loop_
_audit_author_name
_audit_author_address
'SOMNATH MAJI'
;IIT Hyderabad
India
;
_audit_update_record             
;
2025-11-19 deposited with the CCDC.	2025-12-04 downloaded from the CCDC.
;
_audit_creation_date             2025-11-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        SNM_MKK_EXP30
_chemical_formula_moiety         'C28 H27.8 Cu N7 O0.4, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C30 H30.80 Cl2 Cu N8 O8.40'
_chemical_formula_weight         772.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3764(10)
_cell_length_b                   12.7856(12)
_cell_length_c                   13.4518(12)
_cell_angle_alpha                95.205(3)
_cell_angle_beta                 115.840(3)
_cell_angle_gamma                111.233(3)
_cell_volume                     1705.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9507
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.80
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.882
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5634
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0956 before and 0.0697 after correction.
The Ratio of minimum to maximum transmission is 0.7557.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41144
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.160
_diffrn_reflns_theta_min         1.910
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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                6334
_reflns_number_total             7551
_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       ?
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         7551
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.039
_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)+(0.0627P)²+0.7282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1191
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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, All O(H,H) groups
2. Restrained distances
 N9-C1A
 1.14 with sigma of 0.02
 C1A-N9
 1.137 with sigma of 0.01
 C1A-C1B
 1.456 with sigma of 0.01
 C1B-N9
 2.593 with sigma of 0.02
 N8-C1C
 1.14 with sigma of 0.02
 C1C-N8
 1.137 with sigma of 0.01
 C1C-C1D
 1.456 with sigma of 0.01
 C1D-N8
 2.593 with sigma of 0.02
 N9-C1B
 2.59 with sigma of 0.04
 N8-C1D
 2.59 with sigma of 0.04
 Cl1-O4 \\sim Cl1A-O4A
 with sigma of 0.02
 Cl1-O3 \\sim Cl1A-O3A
 with sigma of 0.02
 Cl1-O1 \\sim Cl1A-O1A
 with sigma of 0.04
 Cl1-O2 \\sim Cl1A-O2A
 with sigma of 0.04
 O1-O4 \\sim O1A-O4A
 with sigma of 0.04
 O1-O3 \\sim O1A-O3A
 with sigma of 0.04
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
 O4-O3 \\sim O4A-O3A
 with sigma of 0.04
 O4-O2 \\sim O4A-O2A
 with sigma of 0.04
 O3-O2 \\sim O3A-O2A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N9 \\sim C1A \\sim C1B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N8 \\sim C1C \\sim C1D: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(Cl1A) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N9) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C1B) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 Cl1, O1, O4, O3, O2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 Cl1A, O3A, O1A, O4A, O2A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N8, C1C, C1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N9, C1A, C1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1D, N8, C1C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O3A)=Sof(Cl1A)=Sof(O1A)=Sof(O4A)=Sof(O2A)=1-FVAR(1)
 Sof(Cl1)=Sof(O1)=Sof(O4)=Sof(O3)=Sof(O2)=FVAR(1)
 Fixed Sof: O8(0.4) H8A(0.4) H8B(0.4) N9(0.6) C1A(0.6) C1B(0.6) H1BA(0.6)
 H1BB(0.6) H1BC(0.6) N8(0.4) C1C(0.4) C1D(0.4) H1DA(0.4) H1DB(0.4) H1DC(0.4)
6.a Rotating group:
 O8(H8A,H8B)
6.b Ternary CH refined with riding coordinates:
 N1(H1)
6.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C9(H9A,H9B)
6.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C25(H25), C28(H28), C26(H26), C22(H22), C27(H27), C19(H19), C15(H15),
 C5(H5), C4(H4), C21(H21), C12(H12), C20(H20), C6(H6), C13(H13), C14(H14)
6.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C1B(H1BA,H1BB,H1BC), C1D(H1DA,H1DB,
 H1DC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.51112(2) 0.23027(2) 0.67545(2) 0.03854(10) Uani 1 1 d . . . . .
Cl2 Cl 0.76868(6) 0.45579(5) 1.20058(5) 0.04902(15) Uani 1 1 d . . . . .
Cl1 Cl 0.7734(6) 0.6861(6) 0.7783(5) 0.0719(13) Uani 0.548(10) 1 d D U P A 1
N5 N 0.70556(17) 0.28619(16) 0.79369(15) 0.0405(4) Uani 1 1 d . . . . .
N2 N 0.32065(17) 0.18110(16) 0.55345(15) 0.0412(4) Uani 1 1 d . . . . .
N3 N 0.44695(17) 0.19088(16) 0.78595(16) 0.0410(4) Uani 1 1 d . . . . .
N4 N 0.59157(18) 0.27193(16) 0.57467(15) 0.0412(4) Uani 1 1 d . . . . .
N1 N 0.48538(19) 0.39687(16) 0.72086(17) 0.0465(4) Uani 1 1 d . . . . .
H1 H 0.565705 0.467843 0.739821 0.056 Uiso 1 1 calc R U . . .
N6 N 0.14495(19) 0.21779(19) 0.47175(17) 0.0498(5) Uani 1 1 d . . . . .
N7 N 0.3796(2) 0.2353(2) 0.90410(17) 0.0533(5) Uani 1 1 d . . . . .
C23 C 0.7266(2) 0.31761(19) 0.63022(19) 0.0419(5) Uani 1 1 d . . . . .
O5 O 0.6535(2) 0.3963(2) 1.2102(2) 0.0833(7) Uani 1 1 d . . . . .
C24 C 0.7904(2) 0.32285(19) 0.75335(19) 0.0405(4) Uani 1 1 d . . . . .
C2 C 0.2778(2) 0.2625(2) 0.54635(19) 0.0429(5) Uani 1 1 d . . . . .
C8 C 0.2084(2) 0.0751(2) 0.48091(18) 0.0427(5) Uani 1 1 d . . . . .
C10 C 0.4312(2) 0.2723(2) 0.83658(18) 0.0440(5) Uani 1 1 d . . . . .
C16 C 0.4015(2) 0.0918(2) 0.8202(2) 0.0484(5) Uani 1 1 d . . . . .
O9 O 0.8377(3) 0.5733(2) 1.2703(3) 0.1163(11) Uani 1 1 d . . . . .
C7 C 0.1935(3) -0.0389(2) 0.4599(2) 0.0561(6) Uani 1 1 d . . . . .
H7 H 0.266461 -0.055281 0.494699 0.067 Uiso 1 1 calc R U . . .
C3 C 0.0978(2) 0.0984(2) 0.4284(2) 0.0506(6) Uani 1 1 d . . . . .
C11 C 0.3605(2) 0.1214(3) 0.8955(2) 0.0575(7) Uani 1 1 d . . . . .
C25 C 0.9266(2) 0.3612(2) 0.8238(2) 0.0561(6) Uani 1 1 d . . . . .
H25 H 0.984031 0.385438 0.794394 0.067 Uiso 1 1 calc R U . . .
C1 C 0.3689(3) 0.3879(2) 0.6161(2) 0.0538(6) Uani 1 1 d . . . . .
H1A H 0.399057 0.431601 0.570409 0.065 Uiso 1 1 calc R U . . .
H1B H 0.320694 0.421814 0.637553 0.065 Uiso 1 1 calc R U . . .
C28 C 0.7555(2) 0.2894(2) 0.9054(2) 0.0514(6) Uani 1 1 d . . . . .
H28 H 0.696756 0.264955 0.933485 0.062 Uiso 1 1 calc R U . . .
C26 C 0.9766(3) 0.3631(3) 0.9379(2) 0.0630(7) Uani 1 1 d . . . . .
H26 H 1.068098 0.388225 0.986161 0.076 Uiso 1 1 calc R U . . .
C9 C 0.4698(3) 0.3929(2) 0.8218(2) 0.0555(6) Uani 1 1 d . . . . .
H9A H 0.401333 0.416969 0.814024 0.067 Uiso 1 1 calc R U . . .
H9B H 0.553589 0.447970 0.890353 0.067 Uiso 1 1 calc R U . . .
C22 C 0.7974(3) 0.3561(3) 0.5743(2) 0.0596(7) Uani 1 1 d . . . . .
H22 H 0.890609 0.388700 0.614148 0.072 Uiso 1 1 calc R U . . .
O6 O 0.7296(4) 0.4578(4) 1.0867(2) 0.1328(13) Uani 1 1 d . . . . .
C27 C 0.8905(3) 0.3276(3) 0.9800(2) 0.0597(6) Uani 1 1 d . . . . .
H27 H 0.922633 0.329327 1.057100 0.072 Uiso 1 1 calc R U . . .
C19 C 0.5256(3) 0.2631(3) 0.4622(2) 0.0557(6) Uani 1 1 d . . . . .
H19 H 0.432450 0.231516 0.423570 0.067 Uiso 1 1 calc R U . . .
O7 O 0.8553(3) 0.4043(3) 1.2358(4) 0.1384(15) Uani 1 1 d . . . . .
C15 C 0.3915(3) -0.0187(2) 0.7896(3) 0.0682(8) Uani 1 1 d . . . . .
H15 H 0.420058 -0.037818 0.740149 0.082 Uiso 1 1 calc R U . . .
C5 C -0.0437(3) -0.1021(3) 0.3333(3) 0.0784(9) Uani 1 1 d . . . . .
H5 H -0.128591 -0.163832 0.283406 0.094 Uiso 1 1 calc R U . . .
C4 C -0.0305(3) 0.0093(3) 0.3530(2) 0.0694(8) Uani 1 1 d . . . . .
H4 H -0.103936 0.024993 0.317584 0.083 Uiso 1 1 calc R U . . .
C21 C 0.7269(3) 0.3454(3) 0.4578(3) 0.0717(8) Uani 1 1 d . . . . .
H21 H 0.772203 0.369570 0.417962 0.086 Uiso 1 1 calc R U . . .
C12 C 0.3073(3) 0.0391(4) 0.9434(3) 0.0900(12) Uani 1 1 d . . . . .
H12 H 0.281085 0.058248 0.994775 0.108 Uiso 1 1 calc R U . . .
C17 C 0.0653(3) 0.2830(3) 0.4378(3) 0.0734(8) Uani 1 1 d . . . . .
H17A H 0.079126 0.330490 0.505701 0.110 Uiso 1 1 calc R U . . .
H17B H -0.028076 0.228636 0.390071 0.110 Uiso 1 1 calc R U . . .
H17C H 0.092787 0.332447 0.395292 0.110 Uiso 1 1 calc R U . . .
C20 C 0.5904(3) 0.2990(3) 0.4022(3) 0.0702(8) Uani 1 1 d . . . . .
H20 H 0.541694 0.291785 0.324147 0.084 Uiso 1 1 calc R U . . .
C6 C 0.0651(3) -0.1271(3) 0.3850(3) 0.0707(8) Uani 1 1 d . . . . .
H6 H 0.051239 -0.204600 0.368802 0.085 Uiso 1 1 calc R U . . .
C18 C 0.3493(3) 0.3021(4) 0.9740(3) 0.0796(10) Uani 1 1 d . . . . .
H18A H 0.396960 0.303945 1.053227 0.119 Uiso 1 1 calc R U . . .
H18B H 0.254540 0.265326 0.945865 0.119 Uiso 1 1 calc R U . . .
H18C H 0.376637 0.380938 0.968724 0.119 Uiso 1 1 calc R U . . .
O1 O 0.7555(6) 0.5995(7) 0.8331(6) 0.136(5) Uani 0.548(10) 1 d D . P A 1
C13 C 0.2953(4) -0.0707(4) 0.9113(4) 0.1104(17) Uani 1 1 d . . . . .
H13 H 0.258279 -0.127868 0.940476 0.133 Uiso 1 1 calc R U . . .
O4 O 0.6991(14) 0.6474(18) 0.6594(8) 0.228(9) Uani 0.548(10) 1 d D . P A 1
O3 O 0.9049(5) 0.7438(9) 0.8160(8) 0.146(4) Uani 0.548(10) 1 d D . P A 1
C14 C 0.3365(4) -0.0999(3) 0.8369(4) 0.0976(13) Uani 1 1 d . . . . .
H14 H 0.327059 -0.175678 0.818061 0.117 Uiso 1 1 calc R U . . .
O2 O 0.7213(9) 0.7587(9) 0.7996(8) 0.161(4) Uani 0.548(10) 1 d D . P A 1
O3A O 0.8354(17) 0.5983(14) 0.7727(9) 0.209(8) Uani 0.452(10) 1 d D . P A 2
Cl1A Cl 0.7683(6) 0.6609(7) 0.7573(6) 0.0623(11) Uani 0.452(10) 1 d D U P A 2
O1A O 0.7161(14) 0.6554(13) 0.8289(11) 0.207(8) Uani 0.452(10) 1 d D . P A 2
O4A O 0.6706(13) 0.5961(10) 0.6486(8) 0.123(4) Uani 0.452(10) 1 d D . P A 2
O2A O 0.842(2) 0.7680(7) 0.7596(16) 0.262(11) Uani 0.452(10) 1 d D . P A 2
O8 O 0.5061(6) 0.0316(5) 0.6057(6) 0.0759(15) Uani 0.4 1 d . . P B 1
H8A H 0.503608 0.025837 0.541145 0.114 Uiso 0.4 1 d R U P B 1
H8B H 0.433035 -0.024802 0.590845 0.114 Uiso 0.4 1 d R U P B 1
N9 N 0.5882(9) 0.0183(6) 0.6540(8) 0.123(2) Uani 0.6 1 d D U P C 2
C1A C 0.6839(10) 0.0220(8) 0.7227(8) 0.104(2) Uani 0.6 1 d D U P C 2
C1B C 0.8071(14) 0.0255(19) 0.8101(13) 0.128(4) Uani 0.6 1 d D U P C 2
H1BA H 0.881188 0.077770 0.804299 0.192 Uiso 0.6 1 calc R U P C 2
H1BB H 0.801577 -0.051916 0.798881 0.192 Uiso 0.6 1 calc R U P C 2
H1BC H 0.820496 0.052948 0.885349 0.192 Uiso 0.6 1 calc R U P C 2
N8 N 0.7271(10) 0.0126(11) 0.7823(9) 0.104(3) Uani 0.4 1 d D U P D 1
C1C C 0.8344(13) 0.027(2) 0.8386(16) 0.096(4) Uani 0.4 1 d D U P D 1
C1D C 0.9661(10) 0.0412(13) 0.9140(11) 0.135(5) Uani 0.4 1 d D U P D 1
H1DA H 1.023947 0.078060 0.884968 0.202 Uiso 0.4 1 calc R U P D 1
H1DB H 0.963028 -0.034315 0.918170 0.202 Uiso 0.4 1 calc R U P D 1
H1DC H 0.999977 0.089465 0.989824 0.202 Uiso 0.4 1 calc R U P D 1


_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 N5 2.0107(18) . y
Cu1 N2 2.0032(17) . y
Cu1 N3 1.9922(18) . y
Cu1 N4 2.0091(18) . y
Cu1 N1 2.332(2) . y
Cu1 O8 2.596(6) . y
Cl2 O5 1.422(2) . ?
Cl2 O9 1.408(3) . ?
Cl2 O6 1.397(3) . ?
Cl2 O7 1.390(3) . ?
Cl1 O1 1.389(9) . ?
Cl1 O4 1.376(9) . ?
Cl1 O3 1.339(8) . ?
Cl1 O2 1.381(10) . ?
N5 C24 1.343(3) . ?
N5 C28 1.343(3) . ?
N2 C2 1.322(3) . ?
N2 C8 1.391(3) . ?
N3 C10 1.311(3) . ?
N3 C16 1.396(3) . ?
N4 C23 1.348(3) . ?
N4 C19 1.339(3) . ?
N1 H1 0.9800 . ?
N1 C1 1.469(3) . ?
N1 C9 1.456(3) . ?
N6 C2 1.347(3) . ?
N6 C3 1.381(3) . ?
N6 C17 1.465(3) . ?
N7 C10 1.349(3) . ?
N7 C11 1.373(4) . ?
N7 C18 1.466(4) . ?
C23 C24 1.474(3) . ?
C23 C22 1.380(3) . ?
C24 C25 1.380(3) . ?
C2 C1 1.489(3) . ?
C8 C7 1.387(4) . ?
C8 C3 1.397(3) . ?
C10 C9 1.500(4) . ?
C16 C11 1.394(4) . ?
C16 C15 1.381(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.383(4) . ?
C3 C4 1.387(4) . ?
C11 C12 1.395(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.376(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C28 H28 0.9300 . ?
C28 C27 1.377(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.373(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C22 H22 0.9300 . ?
C22 C21 1.385(4) . ?
C27 H27 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.367(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.389(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.361(5) . ?
C5 C6 1.391(5) . ?
C4 H4 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.363(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.365(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C20 H20 0.9300 . ?
C6 H6 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.384(7) . ?
C14 H14 0.9300 . ?
O3A Cl1A 1.316(10) . ?
Cl1A O1A 1.368(9) . ?
Cl1A O4A 1.341(9) . ?
Cl1A O2A 1.330(11) . ?
O8 H8A 0.8501 . ?
O8 H8B 0.8501 . ?
N9 C1A 1.122(7) . ?
C1A C1B 1.445(8) . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
N8 C1C 1.137(8) . ?
C1C C1D 1.424(8) . ?
C1D H1DA 0.9600 . ?
C1D H1DB 0.9600 . ?
C1D H1DC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Cu1 N1 99.98(7) . . y
N5 Cu1 O8 87.51(15) . . y
N2 Cu1 N5 176.84(7) . . y
N2 Cu1 N4 96.48(7) . . y
N2 Cu1 N1 78.80(7) . . y
N2 Cu1 O8 93.75(15) . . y
N3 Cu1 N5 94.22(7) . . y
N3 Cu1 N2 88.46(7) . . y
N3 Cu1 N4 175.01(7) . . y
N3 Cu1 N1 80.07(7) . . y
N3 Cu1 O8 98.84(16) . . y
N4 Cu1 N5 80.87(7) . . y
N4 Cu1 N1 101.55(7) . . y
N4 Cu1 O8 80.17(16) . . y
N1 Cu1 O8 172.47(15) . . y
O9 Cl2 O5 108.83(16) . . ?
O6 Cl2 O5 110.00(19) . . ?
O6 Cl2 O9 107.2(2) . . ?
O7 Cl2 O5 111.90(17) . . ?
O7 Cl2 O9 108.8(2) . . ?
O7 Cl2 O6 110.0(2) . . ?
O4 Cl1 O1 115.5(10) . . ?
O4 Cl1 O2 99.6(8) . . ?
O3 Cl1 O1 107.7(6) . . ?
O3 Cl1 O4 111.3(9) . . ?
O3 Cl1 O2 112.8(8) . . ?
O2 Cl1 O1 110.0(8) . . ?
C24 N5 Cu1 114.67(14) . . ?
C24 N5 C28 118.90(19) . . ?
C28 N5 Cu1 126.43(15) . . ?
C2 N2 Cu1 116.77(15) . . ?
C2 N2 C8 106.44(18) . . ?
C8 N2 Cu1 135.93(15) . . ?
C10 N3 Cu1 116.36(15) . . ?
C10 N3 C16 106.86(19) . . ?
C16 N3 Cu1 136.54(17) . . ?
C23 N4 Cu1 114.61(14) . . ?
C19 N4 Cu1 126.74(16) . . ?
C19 N4 C23 118.6(2) . . ?
Cu1 N1 H1 110.0 . . ?
C1 N1 Cu1 105.60(14) . . ?
C1 N1 H1 110.0 . . ?
C9 N1 Cu1 105.48(14) . . ?
C9 N1 H1 110.0 . . ?
C9 N1 C1 115.5(2) . . ?
C2 N6 C3 107.04(19) . . ?
C2 N6 C17 127.0(2) . . ?
C3 N6 C17 125.9(2) . . ?
C10 N7 C11 106.8(2) . . ?
C10 N7 C18 127.4(3) . . ?
C11 N7 C18 125.8(2) . . ?
N4 C23 C24 114.78(18) . . ?
N4 C23 C22 121.6(2) . . ?
C22 C23 C24 123.6(2) . . ?
N5 C24 C23 115.00(18) . . ?
N5 C24 C25 121.3(2) . . ?
C25 C24 C23 123.7(2) . . ?
N2 C2 N6 112.2(2) . . ?
N2 C2 C1 122.3(2) . . ?
N6 C2 C1 125.5(2) . . ?
N2 C8 C3 107.8(2) . . ?
C7 C8 N2 131.2(2) . . ?
C7 C8 C3 120.9(2) . . ?
N3 C10 N7 112.2(2) . . ?
N3 C10 C9 123.0(2) . . ?
N7 C10 C9 124.9(2) . . ?
C11 C16 N3 107.0(2) . . ?
C15 C16 N3 130.9(2) . . ?
C15 C16 C11 122.1(2) . . ?
C8 C7 H7 121.5 . . ?
C6 C7 C8 116.9(3) . . ?
C6 C7 H7 121.5 . . ?
N6 C3 C8 106.5(2) . . ?
N6 C3 C4 131.7(3) . . ?
C4 C3 C8 121.7(3) . . ?
N7 C11 C16 107.2(2) . . ?
N7 C11 C12 132.0(3) . . ?
C16 C11 C12 120.8(3) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.3(2) . . ?
C26 C25 H25 120.3 . . ?
N1 C1 C2 110.06(19) . . ?
N1 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.2 . . ?
N5 C28 H28 118.8 . . ?
N5 C28 C27 122.4(2) . . ?
C27 C28 H28 118.8 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(2) . . ?
C27 C26 H26 120.2 . . ?
N1 C9 C10 111.89(19) . . ?
N1 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C23 C22 H22 120.6 . . ?
C23 C22 C21 118.7(2) . . ?
C21 C22 H22 120.6 . . ?
C28 C27 H27 120.8 . . ?
C26 C27 C28 118.5(2) . . ?
C26 C27 H27 120.8 . . ?
N4 C19 H19 118.8 . . ?
N4 C19 C20 122.3(2) . . ?
C20 C19 H19 118.8 . . ?
C16 C15 H15 121.9 . . ?
C16 C15 C14 116.3(3) . . ?
C14 C15 H15 121.9 . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.4(3) . . ?
C6 C5 H5 118.8 . . ?
C3 C4 H4 121.6 . . ?
C5 C4 C3 116.8(3) . . ?
C5 C4 H4 121.6 . . ?
C22 C21 H21 120.3 . . ?
C20 C21 C22 119.3(2) . . ?
C20 C21 H21 120.3 . . ?
C11 C12 H12 121.5 . . ?
C13 C12 C11 116.9(4) . . ?
C13 C12 H12 121.5 . . ?
N6 C17 H17A 109.5 . . ?
N6 C17 H17B 109.5 . . ?
N6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
N7 C18 H18A 109.5 . . ?
N7 C18 H18B 109.5 . . ?
N7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C13 H13 118.9 . . ?
C12 C13 C14 122.3(3) . . ?
C14 C13 H13 118.9 . . ?
C15 C14 H14 119.2 . . ?
C13 C14 C15 121.6(4) . . ?
C13 C14 H14 119.2 . . ?
O3A Cl1A O1A 111.7(11) . . ?
O3A Cl1A O4A 96.5(9) . . ?
O3A Cl1A O2A 110.0(12) . . ?
O4A Cl1A O1A 110.2(9) . . ?
O2A Cl1A O1A 116.2(9) . . ?
O2A Cl1A O4A 110.6(11) . . ?
Cu1 O8 H8A 109.4 . . ?
Cu1 O8 H8B 109.7 . . ?
H8A O8 H8B 104.5 . . ?
N9 C1A C1B 179.2(13) . . ?
C1A C1B H1BA 109.5 . . ?
C1A C1B H1BB 109.5 . . ?
C1A C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
N8 C1C C1D 176(2) . . ?
C1C C1D H1DA 109.5 . . ?
C1C C1D H1DB 109.5 . . ?
C1C C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N5 C24 C23 1.0(2) . . . . ?
Cu1 N5 C24 C25 -178.47(19) . . . . ?
Cu1 N5 C28 C27 179.0(2) . . . . ?
Cu1 N2 C2 N6 -172.52(15) . . . . ?
Cu1 N2 C2 C1 6.4(3) . . . . ?
Cu1 N2 C8 C7 -7.5(4) . . . . ?
Cu1 N2 C8 C3 169.98(17) . . . . ?
Cu1 N3 C10 N7 176.12(14) . . . . ?
Cu1 N3 C10 C9 -5.2(3) . . . . ?
Cu1 N3 C16 C11 -174.90(16) . . . . ?
Cu1 N3 C16 C15 3.7(4) . . . . ?
Cu1 N4 C23 C24 3.2(2) . . . . ?
Cu1 N4 C23 C22 -176.7(2) . . . . ?
Cu1 N4 C19 C20 176.9(2) . . . . ?
Cu1 N1 C1 C2 25.9(2) . . . . ?
Cu1 N1 C9 C10 -18.5(2) . . . . ?
N5 C24 C25 C26 -0.8(4) . . . . ?
N5 C28 C27 C26 -0.3(4) . . . . ?
N2 C2 C1 N1 -24.3(3) . . . . ?
N2 C8 C7 C6 177.4(2) . . . . ?
N2 C8 C3 N6 -1.0(3) . . . . ?
N2 C8 C3 C4 -178.3(2) . . . . ?
N3 C10 C9 N1 18.0(3) . . . . ?
N3 C16 C11 N7 0.9(3) . . . . ?
N3 C16 C11 C12 178.8(2) . . . . ?
N3 C16 C15 C14 -177.6(3) . . . . ?
N4 C23 C24 N5 -2.8(3) . . . . ?
N4 C23 C24 C25 176.7(2) . . . . ?
N4 C23 C22 C21 -1.1(4) . . . . ?
N4 C19 C20 C21 0.1(5) . . . . ?
N6 C2 C1 N1 154.5(2) . . . . ?
N6 C3 C4 C5 -175.9(3) . . . . ?
N7 C10 C9 N1 -163.6(2) . . . . ?
N7 C11 C12 C13 176.2(3) . . . . ?
C23 N4 C19 C20 -0.1(4) . . . . ?
C23 C24 C25 C26 179.8(2) . . . . ?
C23 C22 C21 C20 1.0(5) . . . . ?
C24 N5 C28 C27 -0.8(4) . . . . ?
C24 C23 C22 C21 179.0(3) . . . . ?
C24 C25 C26 C27 -0.4(4) . . . . ?
C2 N2 C8 C7 -176.0(2) . . . . ?
C2 N2 C8 C3 1.5(2) . . . . ?
C2 N6 C3 C8 0.1(3) . . . . ?
C2 N6 C3 C4 177.0(3) . . . . ?
C8 N2 C2 N6 -1.5(3) . . . . ?
C8 N2 C2 C1 177.4(2) . . . . ?
C8 C7 C6 C5 0.0(4) . . . . ?
C8 C3 C4 C5 0.5(4) . . . . ?
C10 N3 C16 C11 -1.0(2) . . . . ?
C10 N3 C16 C15 177.6(3) . . . . ?
C10 N7 C11 C16 -0.4(3) . . . . ?
C10 N7 C11 C12 -178.0(3) . . . . ?
C16 N3 C10 N7 0.8(2) . . . . ?
C16 N3 C10 C9 179.5(2) . . . . ?
C16 C11 C12 C13 -1.2(5) . . . . ?
C16 C15 C14 C13 -0.6(5) . . . . ?
C7 C8 C3 N6 176.8(2) . . . . ?
C7 C8 C3 C4 -0.5(4) . . . . ?
C3 N6 C2 N2 0.9(3) . . . . ?
C3 N6 C2 C1 -178.0(2) . . . . ?
C3 C8 C7 C6 0.2(4) . . . . ?
C11 N7 C10 N3 -0.3(3) . . . . ?
C11 N7 C10 C9 -178.9(2) . . . . ?
C11 C16 C15 C14 0.8(4) . . . . ?
C11 C12 C13 C14 1.4(6) . . . . ?
C25 C26 C27 C28 0.9(5) . . . . ?
C1 N1 C9 C10 97.7(2) . . . . ?
C28 N5 C24 C23 -179.2(2) . . . . ?
C28 N5 C24 C25 1.4(3) . . . . ?
C9 N1 C1 C2 -90.2(2) . . . . ?
C22 C23 C24 N5 177.1(2) . . . . ?
C22 C23 C24 C25 -3.5(4) . . . . ?
C22 C21 C20 C19 -0.5(5) . . . . ?
C19 N4 C23 C24 -179.5(2) . . . . ?
C19 N4 C23 C22 0.7(4) . . . . ?
C15 C16 C11 N7 -177.9(2) . . . . ?
C15 C16 C11 C12 0.0(4) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C12 C13 C14 C15 -0.6(6) . . . . ?
C17 N6 C2 N2 -176.4(2) . . . . ?
C17 N6 C2 C1 4.7(4) . . . . ?
C17 N6 C3 C8 177.4(2) . . . . ?
C17 N6 C3 C4 -5.7(4) . . . . ?
C6 C5 C4 C3 -0.3(5) . . . . ?
C18 N7 C10 N3 179.6(2) . . . . ?
C18 N7 C10 C9 1.0(4) . . . . ?
C18 N7 C11 C16 179.7(2) . . . . ?
C18 N7 C11 C12 2.1(5) . . . . ?

_olex2_submission_original_sample_id SNM_MKK_EXP30
_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_mo_SNM_MKK_EX29_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2482746'
loop_
_audit_author_name
_audit_author_address
'SOMNATH MAJI'
;IIT Hyderabad
India
;
_audit_update_record             
;
2025-08-25 deposited with the CCDC.	2025-12-04 downloaded from the CCDC.
;
_audit_creation_date             2025-01-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_name_systematic        SNM_MKK_Exp_29
_chemical_formula_moiety         
'C30 H27 Cu N7, 2(Cl O4), 0.5(C4 H6 N2), 1[CH3CN]'
_chemical_formula_sum            'C34 H33 Cl2 Cu1 N9 O8'
_chemical_formula_weight         830.148
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cu 0.32831 1.27084 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z+1/2
3 -x,y+1/2,-z
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z-1/2
7 x,-y-1/2,z
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      62
_cell_length_a                   10.7413(7)
_cell_length_b                   11.3260(7)
_cell_length_c                   30.914(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3760.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6039
_cell_measurement_temperature    298
_cell_measurement_theta_max      21.93
_cell_measurement_theta_min      2.31
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1225 before and 0.0731 after correction.
The Ratio of minimum to maximum transmission is 0.6566.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       block
_exptl_crystal_F_000             1711.748
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            49292
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9977
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         2.01
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9977
_diffrn_measurement_device_type  'Bruker Apex-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              39
_reflns_limit_l_min              0
_reflns_number_gt                2695
_reflns_number_total             4369
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       '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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.8475
_refine_diff_density_min         -1.0175
_refine_diff_density_rms         0.1133
_refine_ls_d_res_high            0.7792
_refine_ls_d_res_low             10.1463
_refine_ls_goodness_of_fit_ref   1.0450
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    29
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0654
_refine_ls_restrained_S_all      1.0450
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1151P)²+3.4773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.2205
_olex2_refinement_description    
;
1. 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
2. Others
 Fixed Sof: H18a(0.5) H18b(0.5) H18c(0.5)
3.a Ternary CH refined with riding coordinates:
 N1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b)
3.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C4(H4), C13(H13), C15(H15), C7(H7), C6(H6), C5(H5)
3.d Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C18(H18a,H18b,H18c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Cu1 Cu 0.66806(7) 0.75 0.41608(2) 0.0477(3) Uani 1.000000 2 S T P .
Cl2 Cl 0.49706(16) 0.75 0.56089(6) 0.0616(5) Uani 1.000000 2 S T P .
Cl1 Cl 1.03096(16) 0.75 0.39371(6) 0.0712(5) Uani 1.000000 2 S T P .
N4 N 0.7437(3) 0.8664(3) 0.45788(11) 0.0491(8) Uani 1.000000 1 . . . .
N2 N 0.5995(3) 0.6255(3) 0.37770(11) 0.0536(9) Uani 1.000000 1 . . . .
N1 N 0.4580(5) 0.75 0.43706(17) 0.0569(13) Uani 1.000000 2 S T P .
H1 H 0.4531(5) 0.7499999999999999 0.46645(17) 0.0683(16) Uiso 1.000000 2 RS T P
.
N3 N 0.4437(3) 0.5151(3) 0.35382(13) 0.0585(10) Uani 1.000000 1 . . . .
O2 O 1.0588(7) 0.75 0.43794(17) 0.098(2) Uani 1.000000 2 S T P .
C10 C 0.8008(3) 0.8123(4) 0.49163(13) 0.0478(10) Uani 1.000000 1 . . . .
C2 C 0.4816(4) 0.5950(4) 0.38348(14) 0.0530(10) Uani 1.000000 1 . . . .
O1 O 0.9057(6) 0.75 0.3848(2) 0.114(2) Uani 1.000000 2 S T P .
C3 C 0.6396(4) 0.5631(4) 0.34136(14) 0.0544(11) Uani 1.000000 1 . . . .
C8 C 0.5413(5) 0.4939(4) 0.32634(15) 0.0587(11) Uani 1.000000 1 . . . .
C14 C 0.8596(4) 0.8743(5) 0.52546(14) 0.0576(12) Uani 1.000000 1 . . . .
C11 C 0.7426(5) 0.9837(4) 0.45694(17) 0.0627(12) Uani 1.000000 1 . . . .
H11 H 0.7030(5) 1.0221(4) 0.43418(17) 0.0752(15) Uiso 1.000000 1 R . . .
C1 C 0.4056(5) 0.6416(5) 0.42048(16) 0.0678(14) Uani 1.000000 1 . . . .
H1a H 0.4028(5) 0.5832(5) 0.44339(16) 0.0813(16) Uiso 1.000000 1 R . . .
H1b H 0.3210(5) 0.6559(5) 0.41081(16) 0.0813(16) Uiso 1.000000 1 R . . .
C12 C 0.7994(5) 1.0506(5) 0.4892(2) 0.0744(15) Uani 1.000000 1 . . . .
H12 H 0.7977(5) 1.1326(5) 0.4876(2) 0.0892(18) Uiso 1.000000 1 R . . .
C4 C 0.7522(5) 0.5646(5) 0.32006(17) 0.0727(14) Uani 1.000000 1 . . . .
H4 H 0.8179(5) 0.6108(5) 0.32992(17) 0.0872(17) Uiso 1.000000 1 R . . .
C13 C 0.8569(5) 0.9973(5) 0.5229(2) 0.0758(16) Uani 1.000000 1 . . . .
H13 H 0.8946(5) 1.0425(5) 0.5443(2) 0.0909(19) Uiso 1.000000 1 R . . .
C15 C 0.9152(5) 0.8092(5) 0.55895(16) 0.0783(16) Uani 1.000000 1 . . . .
H15 H 0.9531(5) 0.8492(5) 0.58169(16) 0.0940(19) Uiso 1.000000 1 R . . .
C7 C 0.5538(6) 0.4227(5) 0.29010(17) 0.0723(14) Uani 1.000000 1 . . . .
H7 H 0.4886(6) 0.3758(5) 0.28033(17) 0.0868(17) Uiso 1.000000 1 R . . .
C9 C 0.3181(5) 0.4637(6) 0.3500(2) 0.0838(17) Uani 1.000000 1 . . . .
H9a H 0.2753(15) 0.471(3) 0.3771(5) 0.126(3) Uiso 1.000000 1 GR . . .
H9b H 0.2725(15) 0.505(3) 0.3279(10) 0.126(3) Uiso 1.000000 1 GR . . .
H9c H 0.3247(5) 0.3817(11) 0.3425(14) 0.126(3) Uiso 1.000000 1 GR . . .
O6 O 0.5286(8) 0.8519(5) 0.5388(3) 0.188(3) Uani 1.000000 1 . . . .
N5 N 0.3885(11) 0.75 0.2952(4) 0.126(3) Uani 1.000000 2 S T P .
C6 C 0.6657(7) 0.4245(6) 0.26943(19) 0.0890(18) Uani 1.000000 1 . . . .
H6 H 0.6769(7) 0.3774(6) 0.24512(19) 0.107(2) Uiso 1.000000 1 R . . .
C19 C 0.4612(12) 0.75 0.2690(4) 0.094(3) Uani 1.000000 2 S T P .
C5 C 0.7645(7) 0.4953(6) 0.2837(2) 0.0909(19) Uani 1.000000 1 . . . .
H5 H 0.8391(7) 0.4955(6) 0.2684(2) 0.109(2) Uiso 1.000000 1 R . . .
O3 O 1.0825(9) 0.8438(10) 0.3751(2) 0.284(6) Uani 1.000000 1 . . . .
C18 C 0.5564(12) 0.75 0.2365(4) 0.132(4) Uani 1.000000 2 S T P .
H18a H 0.527(4) 0.708(7) 0.2115(13) 0.198(6) Uiso 0.500000 1 GR . P -1
H18b H 0.576(6) 0.8299(3) 0.229(2) 0.198(6) Uiso 0.500000 1 GR . P -1
H18c H 0.630(3) 0.712(7) 0.2477(11) 0.198(6) Uiso 0.500000 1 GR . P -1
O4 O 0.555(2) 0.75 0.5958(5) 0.342(13) Uani 1.000000 2 S T P .
O5 O 0.3813(11) 0.75 0.5662(7) 0.294(10) Uani 1.000000 2 S T P .


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 N4 2.017(4) 7_575 ?
Cu1 N4 2.017(4) . ?
Cu1 N2 1.985(4) . ?
Cu1 N2 1.985(4) 7_575 ?
Cu1 N1 2.348(5) . ?
Cl2 O6 1.383(5) 7_575 ?
Cl2 O6 1.383(5) . ?
Cl2 O4 1.247(10) . ?
Cl2 O5 1.254(11) . ?
Cl1 O2 1.400(6) . ?
Cl1 O1 1.373(6) . ?
Cl1 O3 1.329(6) 7_575 ?
Cl1 O3 1.329(6) . ?
N4 C10 1.357(5) . ?
N4 C11 1.329(6) . ?
N2 C2 1.325(5) . ?
N2 C3 1.395(5) . ?
N1 H1 0.9100 . ?
N1 C1 1.444(6) 7_575 ?
N1 C1 1.444(6) . ?
N3 C2 1.351(6) . ?
N3 C8 1.371(6) . ?
N3 C9 1.474(6) . ?
C10 C10 1.411(9) 7_575 ?
C10 C14 1.409(6) . ?
C2 C1 1.501(6) . ?
C3 C8 1.395(6) . ?
C3 C4 1.377(6) . ?
C8 C7 1.387(7) . ?
C14 C13 1.395(8) . ?
C14 C15 1.405(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(7) . ?
C1 H1a 0.9700 . ?
C1 H1b 0.9700 . ?
C12 H12 0.9300 . ?
C12 C13 1.353(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(7) . ?
C13 H13 0.9300 . ?
C15 C15 1.341(12) 7_575 ?
C15 H15 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.362(8) . ?
C9 H9a 0.9600 . ?
C9 H9b 0.9600 . ?
C9 H9c 0.9600 . ?
N5 C19 1.126(13) . ?
C6 H6 0.9300 . ?
C6 C5 1.400(9) . ?
C19 C18 1.433(16) . ?
C5 H5 0.9300 . ?
C18 H18a 0.9600 7_575 ?
C18 H18a 0.9600 . ?
C18 H18b 0.9600 . ?
C18 H18b 0.9600 7_575 ?
C18 H18c 0.9600 . ?
C18 H18c 0.9600 7_575 ?

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
N4 Cu1 N4 81.7(2) . 7_575 ?
N2 Cu1 N4 93.89(15) 7_575 . ?
N2 Cu1 N4 175.54(15) 7_575 7_575 ?
N2 Cu1 N4 93.89(15) . 7_575 ?
N2 Cu1 N4 175.54(15) . . ?
N2 Cu1 N2 90.6(2) 7_575 . ?
N1 Cu1 N4 102.12(13) . 7_575 ?
N1 Cu1 N4 102.12(13) . . ?
N1 Cu1 N2 78.97(14) . 7_575 ?
N1 Cu1 N2 78.97(14) . . ?
O6 Cl2 O6 113.1(6) 7_575 . ?
O4 Cl2 O6 107.8(7) . . ?
O4 Cl2 O6 107.8(7) . 7_575 ?
O5 Cl2 O6 107.9(6) . . ?
O5 Cl2 O6 107.9(6) . 7_575 ?
O5 Cl2 O4 112.4(15) . . ?
O1 Cl1 O2 113.9(4) . . ?
O3 Cl1 O2 109.5(3) . . ?
O3 Cl1 O2 109.5(3) 7_575 . ?
O3 Cl1 O1 108.8(5) 7_575 . ?
O3 Cl1 O1 108.8(5) . . ?
O3 Cl1 O3 106.2(11) 7_575 . ?
C10 N4 Cu1 112.3(3) . 7_575 ?
C11 N4 Cu1 129.5(3) . 7_575 ?
C11 N4 C10 118.2(4) . . ?
C2 N2 Cu1 117.3(3) . . ?
C3 N2 Cu1 136.6(3) . . ?
C3 N2 C2 105.8(4) . . ?
H1 N1 Cu1 109.37(13) . . ?
C1 N1 Cu1 106.0(3) . . ?
C1 N1 Cu1 106.0(3) 7_575 . ?
C1 N1 H1 109.4(3) 7_575 . ?
C1 N1 H1 109.4(3) . . ?
C1 N1 C1 116.4(6) . 7_575 ?
C8 N3 C2 107.9(4) . . ?
C9 N3 C2 126.5(4) . . ?
C9 N3 C8 125.6(4) . . ?
C10 C10 N4 116.9(2) 7_575 . ?
C14 C10 N4 123.2(4) . . ?
N3 C2 N2 111.8(4) . . ?
C1 C2 N2 122.1(4) . . ?
C1 C2 N3 126.1(4) . . ?
C8 C3 N2 108.6(4) . . ?
C4 C3 N2 130.6(4) . . ?
C4 C3 C8 120.8(4) . . ?
C3 C8 N3 105.9(4) . . ?
C7 C8 N3 132.6(5) . . ?
C7 C8 C3 121.5(5) . . ?
C13 C14 C10 116.5(5) . . ?
C15 C14 C10 118.4(5) . . ?
C15 C14 C13 125.1(5) . . ?
H11 C11 N4 119.2(3) . . ?
C12 C11 N4 121.6(5) . . ?
C12 C11 H11 119.2(3) . . ?
C2 C1 N1 110.9(4) . 7_575 ?
H1a C1 N1 109.4(3) . 7_575 ?
H1a C1 C2 109.4(3) . . ?
H1b C1 N1 109.4(3) . 7_575 ?
H1b C1 C2 109.4(3) . . ?
H1b C1 H1a 108.0 . . ?
H12 C12 C11 119.7(3) . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12 119.7(3) . . ?
H4 C4 C3 121.1(3) . . ?
C5 C4 C3 117.9(5) . . ?
C5 C4 H4 121.1(4) . . ?
C12 C13 C14 119.9(5) . . ?
H13 C13 C14 120.0(3) . . ?
H13 C13 C12 120.0(3) . . ?
C15 C15 C14 121.7(3) 7_575 . ?
H15 C15 C14 119.2(3) . . ?
H7 C7 C8 121.5(3) . . ?
C6 C7 C8 117.1(5) . . ?
C6 C7 H7 121.5(3) . . ?
H9a C9 N3 109.5 . . ?
H9b C9 N3 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 N3 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H6 C6 C7 119.0(3) . . ?
C5 C6 C7 122.0(5) . . ?
C5 C6 H6 119.0(4) . . ?
C18 C19 N5 178.4(12) . . ?
C6 C5 C4 120.7(6) . . ?
H5 C5 C4 119.7(4) . . ?
H5 C5 C6 119.7(4) . . ?
H18a C18 C19 109.5 7_575 . ?
H18a C18 C19 109.5 . . ?
H18a C18 H18a 60(11) 7_575 . ?
H18b C18 C19 109.5 . . ?
H18b C18 C19 109.5 7_575 . ?
H18b C18 H18a 109.5 7_575 7_575 ?
H18b C18 H18a 109.5 . . ?
H18b C18 H18a 52.8 . 7_575 ?
H18b C18 H18a 52.8 7_575 . ?
H18b C18 H18b 141(4) . 7_575 ?
H18c C18 C19 109.5 7_575 . ?
H18c C18 C19 109.5 . . ?
H18c C18 H18a 140.9 . 7_575 ?
H18c C18 H18a 140.9 7_575 . ?
H18c C18 H18a 109.5 7_575 7_575 ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 59.7 7_575 . ?
H18c C18 H18b 109.5 . . ?
H18c C18 H18b 109.5 7_575 7_575 ?
H18c C18 H18b 59.7 . 7_575 ?
H18c C18 H18c 53(11) 7_575 . ?

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 N4 C10 C10 -1.4(3) . 7_575 7_575 . ?
Cu1 N4 C10 C10 1.4(3) . . . 7_575 ?
Cu1 N4 C10 C14 -179.3(3) 7_575 . . . ?
Cu1 N4 C10 C14 -179.3(3) . . . . ?
Cu1 N4 C11 C12 179.3(4) 7_575 . . . ?
Cu1 N4 C11 C12 179.3(4) . . . . ?
Cu1 N2 C2 N3 176.2(3) 7_575 . . . ?
Cu1 N2 C2 N3 176.2(3) . . . . ?
Cu1 N2 C2 C1 -6.8(4) . . . . ?
Cu1 N2 C2 C1 -6.8(4) 7_575 . . . ?
Cu1 N2 C3 C8 -174.0(5) . . . . ?
Cu1 N2 C3 C8 -174.0(5) 7_575 . . . ?
Cu1 N2 C3 C4 4.0(6) 7_575 . . . ?
Cu1 N2 C3 C4 4.0(6) . . . . ?
Cu1 N1 C1 C2 22.0(3) . . 7_575 7_575 ?
Cu1 N1 C1 C2 -22.0(3) . . . . ?
N4 C10 C10 N4 -0.0(5) . . 7_575 7_575 ?
N4 C10 C10 C14 179.4(3) . . 7_575 7_575 ?
N4 C10 C14 C13 -0.1(5) . . . . ?
N4 C10 C14 C15 179.6(4) . . . . ?
N4 C11 C12 C13 -0.5(6) . . . . ?
N2 C2 N3 C8 -1.5(4) . . . . ?
N2 C2 N3 C9 -178.7(4) . . . . ?
N2 C2 C1 N1 21.6(5) . . . 7_575 ?
N2 C3 C8 N3 -0.2(4) . . . . ?
N2 C3 C8 C7 179.4(4) . . . . ?
N2 C3 C4 C5 -178.0(6) . . . . ?
N1 C1 C2 N3 -161.8(4) . . . . ?
N1 C1 C2 N3 -161.8(4) 7_575 . . . ?
N3 C8 C3 C4 -178.4(4) . . . . ?
N3 C8 C7 C6 178.6(6) . . . . ?
C10 C10 C14 C13 179.2(3) 7_575 . . . ?
C10 C10 C14 C15 -1.1(3) 7_575 . . . ?
C10 C14 C13 C12 0.3(5) . . . . ?
C10 C14 C15 C15 1.1(5) . . . 7_575 ?
C3 C8 C7 C6 -0.8(6) . . . . ?
C3 C4 C5 C6 -1.0(6) . . . . ?
C8 C7 C6 C5 -0.4(6) . . . . ?
C14 C13 C12 C11 -0.0(6) . . . . ?
C14 C15 C15 C14 -0.0(6) . . 7_575 7_575 ?
C4 C5 C6 C7 1.3(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 84 electrons were 
found in a volume of 496Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH3CN] per formula unit 
which account for 88 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.059 0.250 0.337 124.0 21.1 '1 CH3CN'
2 0.059 -0.250 0.663 124.0 20.7 '1 CH3CN'
3 0.441 0.250 0.163 124.0 20.5 '1 CH3CN'
4 0.559 0.750 0.837 124.0 21.3 '1 CH3CN'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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_mo_snm_mkk_exp34_6
_database_code_depnum_ccdc_archive 'CCDC 2482748'
loop_
_audit_author_name
_audit_author_address
'SOMNATH MAJI'
;IIT Hyderabad
India
;
_audit_update_record             
;
2025-08-25 deposited with the CCDC.	2025-12-04 downloaded from the CCDC.
;
_audit_creation_date             2025-08-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        SNM_MKK_EXP34
_chemical_formula_moiety         'C32 H27 Cu N9, 2(Cl O4)'
_chemical_formula_sum            'C32 H27 Cl2 Cu N9 O8'
_chemical_formula_weight         800.06
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3672(9)
_cell_length_b                   11.7373(12)
_cell_length_c                   13.8620(14)
_cell_angle_alpha                83.732(4)
_cell_angle_beta                 88.201(3)
_cell_angle_gamma                86.873(3)
_cell_volume                     1673.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8108
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      23.116
_cell_measurement_theta_min      2.408
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.902
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1152 before and 0.0686 after correction.
The Ratio of minimum to maximum transmission is 0.7848.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38425
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.202
_diffrn_reflns_theta_min         1.968
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker apex photon IV'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5059
_reflns_number_total             7424
_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       ?
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.016
_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)+(0.0648P)²+1.0091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1434
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C21(H21), C29(H29), C22(H22), C7(H7), C27(H27), C4(H4), C28(H28),
 C5(H5), C12(H12), C6(H6), C13(H13), C14(H14), C15(H15), C32(H32), C31(H31)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_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
Cu1 Cu 0.68554(3) 0.30144(3) 0.30644(3) 0.04388(14) Uani 1 1 d . . . . .
Cl1 Cl 1.04791(7) 0.28401(8) 0.25195(6) 0.0547(2) Uani 1 1 d . . . . .
N5 N 0.7502(2) 0.1653(2) 0.40118(19) 0.0442(6) Uani 1 1 d . . . . .
N2 N 0.6158(2) 0.4393(2) 0.22218(18) 0.0469(6) Uani 1 1 d . . . . .
N4 N 0.7618(2) 0.3888(2) 0.40558(18) 0.0429(6) Uani 1 1 d . . . . .
N3 N 0.6130(3) 0.1964(3) 0.21980(19) 0.0510(7) Uani 1 1 d . . . . .
N1 N 0.4676(3) 0.3047(3) 0.3566(2) 0.0538(8) Uani 1 1 d . . . . .
N9 N 0.4482(3) 0.5458(2) 0.1616(2) 0.0528(7) Uani 1 1 d . . . . .
N8 N 0.4733(3) 0.0639(3) 0.2049(2) 0.0601(8) Uani 1 1 d . . . . .
O1 O 0.9140(2) 0.2856(3) 0.2339(2) 0.0908(10) Uani 1 1 d . . . . .
O2 O 1.0688(3) 0.2591(3) 0.3540(2) 0.0876(9) Uani 1 1 d . . . . .
C19 C 0.8129(3) 0.3211(3) 0.4815(2) 0.0402(7) Uani 1 1 d . . . . .
C30 C 0.8078(3) 0.1992(3) 0.4787(2) 0.0423(7) Uani 1 1 d . . . . .
O4 O 1.0928(4) 0.3938(3) 0.2199(2) 0.1017(11) Uani 1 1 d . . . . .
C26 C 0.8592(3) 0.1229(3) 0.5534(2) 0.0504(8) Uani 1 1 d . . . . .
C8 C 0.6587(3) 0.5085(3) 0.1411(2) 0.0480(8) Uani 1 1 d . . . . .
C2 C 0.4898(3) 0.4646(3) 0.2315(2) 0.0474(8) Uani 1 1 d . . . . .
C23 C 0.7634(3) 0.5017(3) 0.4060(3) 0.0509(8) Uani 1 1 d . . . . .
H23 H 0.729522 0.548922 0.353584 0.061 Uiso 1 1 calc R U . . .
C20 C 0.8678(3) 0.3649(3) 0.5588(2) 0.0483(8) Uani 1 1 d . . . . .
C11 C 0.6625(3) 0.1272(3) 0.1505(2) 0.0539(8) Uani 1 1 d . . . . .
O3 O 1.1146(4) 0.2018(3) 0.1998(3) 0.1120(12) Uani 1 1 d . . . . .
N6 N 0.9869(4) 0.3288(4) 0.7062(2) 0.0823(11) Uani 1 1 d . . . . .
C3 C 0.5534(4) 0.5758(3) 0.1024(2) 0.0526(8) Uani 1 1 d . . . . .
O5 O 0.5109(4) 0.1511(3) 0.5794(3) 0.1087(12) Uani 1 1 d . . . . .
C10 C 0.5004(3) 0.1547(3) 0.2497(2) 0.0512(8) Uani 1 1 d . . . . .
C21 C 0.8667(3) 0.4839(3) 0.5585(3) 0.0562(9) Uani 1 1 d . . . . .
H21 H 0.901232 0.516556 0.609470 0.067 Uiso 1 1 calc R U . . .
N7 N 0.9757(4) 0.0912(4) 0.7012(3) 0.0850(11) Uani 1 1 d . . . . .
C25 C 0.9213(3) 0.1681(4) 0.6317(2) 0.0577(9) Uani 1 1 d . . . . .
C29 C 0.7420(3) 0.0531(3) 0.3969(3) 0.0545(8) Uani 1 1 d . . . . .
H29 H 0.702956 0.028477 0.343960 0.065 Uiso 1 1 calc R U . . .
C24 C 0.9257(3) 0.2860(4) 0.6347(2) 0.0568(9) Uani 1 1 d . . . . .
C16 C 0.5764(4) 0.0415(3) 0.1432(3) 0.0594(9) Uani 1 1 d . . . . .
C22 C 0.8136(3) 0.5519(3) 0.4815(3) 0.0566(9) Uani 1 1 d . . . . .
H22 H 0.811404 0.631340 0.480083 0.068 Uiso 1 1 calc R U . . .
O8 O 0.4866(4) 0.3537(3) 0.5641(2) 0.1107(12) Uani 1 1 d . . . . .
C9 C 0.4195(3) 0.1998(4) 0.3289(3) 0.0631(10) Uani 1 1 d . . . . .
H9A H 0.331349 0.214400 0.307574 0.076 Uiso 1 1 calc R U . . .
H9B H 0.418777 0.142566 0.384918 0.076 Uiso 1 1 calc R U . . .
C7 C 0.7808(4) 0.5180(3) 0.0978(3) 0.0614(9) Uani 1 1 d . . . . .
H7 H 0.851979 0.474307 0.122846 0.074 Uiso 1 1 calc R U . . .
C27 C 0.8491(4) 0.0054(3) 0.5465(3) 0.0616(10) Uani 1 1 d . . . . .
H27 H 0.882428 -0.049020 0.594354 0.074 Uiso 1 1 calc R U . . .
C4 C 0.5646(5) 0.6518(3) 0.0187(3) 0.0694(11) Uani 1 1 d . . . . .
H4 H 0.493698 0.695084 -0.007353 0.083 Uiso 1 1 calc R U . . .
C28 C 0.7896(4) -0.0277(3) 0.4687(3) 0.0615(10) Uani 1 1 d . . . . .
H28 H 0.780944 -0.105318 0.463834 0.074 Uiso 1 1 calc R U . . .
C5 C 0.6856(5) 0.6595(4) -0.0233(3) 0.0802(13) Uani 1 1 d . . . . .
H5 H 0.697155 0.709005 -0.079646 0.096 Uiso 1 1 calc R U . . .
C1 C 0.4075(3) 0.4111(4) 0.3119(3) 0.0634(10) Uani 1 1 d . . . . .
H1A H 0.392337 0.464139 0.360497 0.076 Uiso 1 1 calc R U . . .
H1B H 0.324556 0.395987 0.286795 0.076 Uiso 1 1 calc R U . . .
C12 C 0.7763(4) 0.1333(4) 0.0942(3) 0.0663(10) Uani 1 1 d . . . . .
H12 H 0.832632 0.191742 0.097077 0.080 Uiso 1 1 calc R U . . .
C6 C 0.7917(5) 0.5950(4) 0.0162(3) 0.0757(12) Uani 1 1 d . . . . .
H6 H 0.872582 0.604266 -0.013650 0.091 Uiso 1 1 calc R U . . .
C13 C 0.8009(5) 0.0476(5) 0.0337(3) 0.0822(14) Uani 1 1 d . . . . .
H13 H 0.874866 0.049002 -0.006050 0.099 Uiso 1 1 calc R U . . .
C17 C 0.3545(4) -0.0008(4) 0.2206(3) 0.0799(13) Uani 1 1 d . . . . .
H17A H 0.342199 -0.024396 0.288608 0.120 Uiso 1 1 calc R U . . .
H17B H 0.362639 -0.067354 0.185771 0.120 Uiso 1 1 calc R U . . .
H17C H 0.281522 0.047211 0.197498 0.120 Uiso 1 1 calc R U . . .
C14 C 0.7167(6) -0.0404(5) 0.0317(3) 0.0907(15) Uani 1 1 d . . . . .
H14 H 0.738484 -0.098316 -0.007470 0.109 Uiso 1 1 calc R U . . .
C18 C 0.3167(4) 0.5980(4) 0.1510(3) 0.0753(12) Uani 1 1 d . . . . .
H18A H 0.258391 0.554996 0.194079 0.113 Uiso 1 1 calc R U . . .
H18B H 0.290608 0.597322 0.085236 0.113 Uiso 1 1 calc R U . . .
H18C H 0.315212 0.675696 0.166717 0.113 Uiso 1 1 calc R U . . .
C15 C 0.6041(5) -0.0455(4) 0.0844(4) 0.0829(13) Uani 1 1 d . . . . .
H15 H 0.548358 -0.104362 0.081162 0.099 Uiso 1 1 calc R U . . .
C32 C 1.0392(6) 0.2531(6) 0.7720(4) 0.1078(19) Uani 1 1 d . . . . .
H32 H 1.081976 0.279393 0.822571 0.129 Uiso 1 1 calc R U . . .
O7 O 0.5930(6) 0.2566(4) 0.6867(4) 0.181(3) Uani 1 1 d . . . . .
C31 C 1.0340(6) 0.1365(6) 0.7697(4) 0.1069(18) Uani 1 1 d . . . . .
H31 H 1.073423 0.087559 0.818697 0.128 Uiso 1 1 calc R U . . .
Cl2 Cl 0.48621(11) 0.24879(10) 0.62886(7) 0.0763(3) Uani 1 1 d . . . . .
O6 O 0.3781(6) 0.2451(5) 0.6837(5) 0.217(3) Uani 1 1 d . . . . .
H1 H 0.468(3) 0.303(3) 0.410(3) 0.050(11) 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 N5 2.051(3) . ?
Cu1 N2 2.004(3) . ?
Cu1 N4 2.007(3) . ?
Cu1 N3 2.003(3) . ?
Cu1 N1 2.342(3) . ?
Cl1 O1 1.417(3) . ?
Cl1 O2 1.434(3) . ?
Cl1 O4 1.415(3) . ?
Cl1 O3 1.408(3) . ?
N5 C30 1.352(4) . ?
N5 C29 1.332(4) . ?
N2 C8 1.389(4) . ?
N2 C2 1.329(4) . ?
N4 C19 1.351(4) . ?
N4 C23 1.327(4) . ?
N3 C11 1.393(4) . ?
N3 C10 1.327(4) . ?
N1 C9 1.447(5) . ?
N1 C1 1.450(5) . ?
N1 H1 0.74(3) . ?
N9 C2 1.346(4) . ?
N9 C3 1.382(5) . ?
N9 C18 1.468(4) . ?
N8 C10 1.337(5) . ?
N8 C16 1.380(5) . ?
N8 C17 1.481(5) . ?
C19 C30 1.440(4) . ?
C19 C20 1.389(4) . ?
C30 C26 1.392(4) . ?
C26 C25 1.443(5) . ?
C26 C27 1.403(5) . ?
C8 C3 1.397(5) . ?
C8 C7 1.389(5) . ?
C2 C1 1.487(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.384(5) . ?
C20 C21 1.396(5) . ?
C20 C24 1.446(5) . ?
C11 C16 1.394(5) . ?
C11 C12 1.394(5) . ?
N6 C24 1.350(5) . ?
N6 C32 1.310(6) . ?
C3 C4 1.390(5) . ?
O5 Cl2 1.407(4) . ?
C10 C9 1.487(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.370(5) . ?
N7 C25 1.359(5) . ?
N7 C31 1.316(6) . ?
C25 C24 1.392(5) . ?
C29 H29 0.9300 . ?
C29 C28 1.381(5) . ?
C16 C15 1.387(6) . ?
C22 H22 0.9300 . ?
O8 Cl2 1.442(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C6 1.373(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.362(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(6) . ?
C28 H28 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.393(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C13 1.386(6) . ?
C6 H6 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.392(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.357(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C15 H15 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.377(8) . ?
O7 Cl2 1.400(4) . ?
C31 H31 0.9300 . ?
Cl2 O6 1.334(5) . ?

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 N1 97.89(10) . . ?
N2 Cu1 N5 175.80(10) . . ?
N2 Cu1 N4 96.24(11) . . ?
N2 Cu1 N1 79.35(11) . . ?
N4 Cu1 N5 81.13(10) . . ?
N4 Cu1 N1 101.20(11) . . ?
N3 Cu1 N5 91.60(11) . . ?
N3 Cu1 N2 90.95(11) . . ?
N3 Cu1 N4 172.63(11) . . ?
N3 Cu1 N1 78.46(11) . . ?
O1 Cl1 O2 109.86(18) . . ?
O4 Cl1 O1 108.3(2) . . ?
O4 Cl1 O2 109.2(2) . . ?
O3 Cl1 O1 109.7(2) . . ?
O3 Cl1 O2 110.7(2) . . ?
O3 Cl1 O4 109.1(2) . . ?
C30 N5 Cu1 112.4(2) . . ?
C29 N5 Cu1 129.7(2) . . ?
C29 N5 C30 117.9(3) . . ?
C8 N2 Cu1 136.5(2) . . ?
C2 N2 Cu1 116.2(2) . . ?
C2 N2 C8 106.1(3) . . ?
C19 N4 Cu1 113.8(2) . . ?
C23 N4 Cu1 127.9(2) . . ?
C23 N4 C19 118.2(3) . . ?
C11 N3 Cu1 136.0(2) . . ?
C10 N3 Cu1 115.1(2) . . ?
C10 N3 C11 105.9(3) . . ?
Cu1 N1 H1 105(3) . . ?
C9 N1 Cu1 105.1(2) . . ?
C9 N1 C1 116.4(3) . . ?
C9 N1 H1 111(3) . . ?
C1 N1 Cu1 107.0(2) . . ?
C1 N1 H1 111(3) . . ?
C2 N9 C3 107.6(3) . . ?
C2 N9 C18 127.1(3) . . ?
C3 N9 C18 125.2(3) . . ?
C10 N8 C16 107.6(3) . . ?
C10 N8 C17 125.6(4) . . ?
C16 N8 C17 126.8(3) . . ?
N4 C19 C30 116.4(3) . . ?
N4 C19 C20 122.7(3) . . ?
C20 C19 C30 120.9(3) . . ?
N5 C30 C19 116.3(3) . . ?
N5 C30 C26 123.3(3) . . ?
C26 C30 C19 120.4(3) . . ?
C30 C26 C25 118.9(3) . . ?
C30 C26 C27 117.3(3) . . ?
C27 C26 C25 123.9(3) . . ?
N2 C8 C3 108.5(3) . . ?
C7 C8 N2 131.1(3) . . ?
C7 C8 C3 120.4(3) . . ?
N2 C2 N9 111.9(3) . . ?
N2 C2 C1 123.2(3) . . ?
N9 C2 C1 124.9(3) . . ?
N4 C23 H23 118.8 . . ?
N4 C23 C22 122.4(3) . . ?
C22 C23 H23 118.8 . . ?
C19 C20 C21 118.1(3) . . ?
C19 C20 C24 118.9(3) . . ?
C21 C20 C24 123.1(3) . . ?
N3 C11 C16 108.2(3) . . ?
N3 C11 C12 130.5(4) . . ?
C16 C11 C12 121.3(4) . . ?
C32 N6 C24 115.9(4) . . ?
N9 C3 C8 105.9(3) . . ?
N9 C3 C4 131.8(4) . . ?
C4 C3 C8 122.3(4) . . ?
N3 C10 N8 112.2(3) . . ?
N3 C10 C9 123.1(3) . . ?
N8 C10 C9 124.6(3) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.8(3) . . ?
C22 C21 H21 120.6 . . ?
C31 N7 C25 115.1(4) . . ?
N7 C25 C26 117.4(4) . . ?
N7 C25 C24 121.9(4) . . ?
C24 C25 C26 120.7(3) . . ?
N5 C29 H29 118.9 . . ?
N5 C29 C28 122.1(3) . . ?
C28 C29 H29 118.9 . . ?
N6 C24 C20 118.7(4) . . ?
N6 C24 C25 121.1(4) . . ?
C25 C24 C20 120.2(3) . . ?
N8 C16 C11 106.0(3) . . ?
N8 C16 C15 132.5(4) . . ?
C15 C16 C11 121.5(4) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
N1 C9 C10 111.6(3) . . ?
N1 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C8 C7 H7 121.5 . . ?
C6 C7 C8 117.0(4) . . ?
C6 C7 H7 121.5 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 118.9(3) . . ?
C28 C27 H27 120.5 . . ?
C3 C4 H4 121.8 . . ?
C5 C4 C3 116.4(4) . . ?
C5 C4 H4 121.8 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.5(4) . . ?
C27 C28 H28 119.8 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.7(4) . . ?
C6 C5 H5 119.2 . . ?
N1 C1 C2 111.5(3) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C11 C12 H12 121.8 . . ?
C13 C12 C11 116.5(4) . . ?
C13 C12 H12 121.8 . . ?
C7 C6 C5 122.2(4) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
N8 C17 H17A 109.5 . . ?
N8 C17 H17B 109.5 . . ?
N8 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C14 H14 118.5 . . ?
C15 C14 C13 123.0(4) . . ?
C15 C14 H14 118.5 . . ?
N9 C18 H18A 109.5 . . ?
N9 C18 H18B 109.5 . . ?
N9 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C15 H15 121.7 . . ?
C14 C15 C16 116.6(5) . . ?
C14 C15 H15 121.7 . . ?
N6 C32 H32 118.5 . . ?
N6 C32 C31 123.1(5) . . ?
C31 C32 H32 118.5 . . ?
N7 C31 C32 122.9(5) . . ?
N7 C31 H31 118.6 . . ?
C32 C31 H31 118.6 . . ?
O5 Cl2 O8 112.1(2) . . ?
O7 Cl2 O5 106.7(3) . . ?
O7 Cl2 O8 103.2(3) . . ?
O6 Cl2 O5 113.6(3) . . ?
O6 Cl2 O8 110.6(3) . . ?
O6 Cl2 O7 110.1(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N5 C30 C19 0.4(3) . . . . ?
Cu1 N5 C30 C26 179.7(2) . . . . ?
Cu1 N5 C29 C28 -178.9(2) . . . . ?
Cu1 N2 C8 C3 166.5(2) . . . . ?
Cu1 N2 C8 C7 -13.3(6) . . . . ?
Cu1 N2 C2 N9 -169.8(2) . . . . ?
Cu1 N2 C2 C1 12.0(4) . . . . ?
Cu1 N4 C19 C30 1.5(3) . . . . ?
Cu1 N4 C19 C20 -178.6(2) . . . . ?
Cu1 N4 C23 C22 176.6(2) . . . . ?
Cu1 N3 C11 C16 156.4(3) . . . . ?
Cu1 N3 C11 C12 -23.3(6) . . . . ?
Cu1 N3 C10 N8 -163.5(2) . . . . ?
Cu1 N3 C10 C9 12.4(4) . . . . ?
Cu1 N1 C9 C10 -22.3(3) . . . . ?
Cu1 N1 C1 C2 15.4(4) . . . . ?
N5 C30 C26 C25 178.6(3) . . . . ?
N5 C30 C26 C27 -0.3(5) . . . . ?
N5 C29 C28 C27 -1.0(5) . . . . ?
N2 C8 C3 N9 0.2(4) . . . . ?
N2 C8 C3 C4 -178.0(3) . . . . ?
N2 C8 C7 C6 179.3(4) . . . . ?
N2 C2 C1 N1 -19.7(5) . . . . ?
N4 C19 C30 N5 -1.2(4) . . . . ?
N4 C19 C30 C26 179.4(3) . . . . ?
N4 C19 C20 C21 1.7(4) . . . . ?
N4 C19 C20 C24 -177.1(3) . . . . ?
N4 C23 C22 C21 1.4(5) . . . . ?
N3 C11 C16 N8 2.9(4) . . . . ?
N3 C11 C16 C15 -175.6(3) . . . . ?
N3 C11 C12 C13 177.4(3) . . . . ?
N3 C10 C9 N1 9.7(5) . . . . ?
N9 C2 C1 N1 162.3(3) . . . . ?
N9 C3 C4 C5 -179.0(4) . . . . ?
N8 C10 C9 N1 -174.8(3) . . . . ?
N8 C16 C15 C14 179.6(4) . . . . ?
C19 N4 C23 C22 -0.9(4) . . . . ?
C19 C30 C26 C25 -2.1(4) . . . . ?
C19 C30 C26 C27 179.1(3) . . . . ?
C19 C20 C21 C22 -1.1(5) . . . . ?
C19 C20 C24 N6 175.5(3) . . . . ?
C19 C20 C24 C25 -2.6(5) . . . . ?
C30 N5 C29 C28 0.2(5) . . . . ?
C30 C19 C20 C21 -178.3(3) . . . . ?
C30 C19 C20 C24 2.9(4) . . . . ?
C30 C26 C25 N7 -177.0(3) . . . . ?
C30 C26 C25 C24 2.4(5) . . . . ?
C30 C26 C27 C28 -0.5(5) . . . . ?
C26 C25 C24 C20 0.0(5) . . . . ?
C26 C25 C24 N6 -178.1(3) . . . . ?
C26 C27 C28 C29 1.1(5) . . . . ?
C8 N2 C2 N9 0.0(4) . . . . ?
C8 N2 C2 C1 -178.2(3) . . . . ?
C8 C3 C4 C5 -1.4(5) . . . . ?
C8 C7 C6 C5 -1.2(6) . . . . ?
C2 N2 C8 C3 -0.1(4) . . . . ?
C2 N2 C8 C7 -179.9(4) . . . . ?
C2 N9 C3 C8 -0.2(4) . . . . ?
C2 N9 C3 C4 177.7(4) . . . . ?
C23 N4 C19 C30 179.3(2) . . . . ?
C23 N4 C19 C20 -0.7(4) . . . . ?
C20 C19 C30 N5 178.8(3) . . . . ?
C20 C19 C30 C26 -0.5(4) . . . . ?
C20 C21 C22 C23 -0.4(5) . . . . ?
C11 N3 C10 N8 -0.1(4) . . . . ?
C11 N3 C10 C9 175.9(3) . . . . ?
C11 C16 C15 C14 -2.4(6) . . . . ?
C11 C12 C13 C14 -1.2(6) . . . . ?
N6 C32 C31 N7 -0.1(10) . . . . ?
C3 N9 C2 N2 0.1(4) . . . . ?
C3 N9 C2 C1 178.3(3) . . . . ?
C3 C8 C7 C6 -0.5(5) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C10 N3 C11 C16 -1.8(4) . . . . ?
C10 N3 C11 C12 178.5(4) . . . . ?
C10 N8 C16 C11 -2.9(4) . . . . ?
C10 N8 C16 C15 175.3(4) . . . . ?
C21 C20 C24 N6 -3.2(5) . . . . ?
C21 C20 C24 C25 178.7(3) . . . . ?
N7 C25 C24 C20 179.3(3) . . . . ?
N7 C25 C24 N6 1.3(6) . . . . ?
C25 C26 C27 C28 -179.3(3) . . . . ?
C25 N7 C31 C32 0.5(8) . . . . ?
C29 N5 C30 C19 -179.0(3) . . . . ?
C29 N5 C30 C26 0.4(4) . . . . ?
C24 C20 C21 C22 177.6(3) . . . . ?
C24 N6 C32 C31 0.2(8) . . . . ?
C16 N8 C10 N3 1.9(4) . . . . ?
C16 N8 C10 C9 -174.0(3) . . . . ?
C16 C11 C12 C13 -2.3(5) . . . . ?
C9 N1 C1 C2 -101.7(4) . . . . ?
C7 C8 C3 N9 180.0(3) . . . . ?
C7 C8 C3 C4 1.8(5) . . . . ?
C27 C26 C25 N7 1.8(5) . . . . ?
C27 C26 C25 C24 -178.9(3) . . . . ?
C4 C5 C6 C7 1.7(7) . . . . ?
C1 N1 C9 C10 95.9(4) . . . . ?
C12 C11 C16 N8 -177.4(3) . . . . ?
C12 C11 C16 C15 4.2(5) . . . . ?
C12 C13 C14 C15 3.0(7) . . . . ?
C13 C14 C15 C16 -1.1(7) . . . . ?
C17 N8 C10 N3 -178.9(3) . . . . ?
C17 N8 C10 C9 5.2(5) . . . . ?
C17 N8 C16 C11 178.0(3) . . . . ?
C17 N8 C16 C15 -3.8(6) . . . . ?
C18 N9 C2 N2 -177.6(3) . . . . ?
C18 N9 C2 C1 0.6(5) . . . . ?
C18 N9 C3 C8 177.5(3) . . . . ?
C18 N9 C3 C4 -4.5(6) . . . . ?
C32 N6 C24 C20 -178.9(4) . . . . ?
C32 N6 C24 C25 -0.8(6) . . . . ?
C31 N7 C25 C26 178.3(4) . . . . ?
C31 N7 C25 C24 -1.1(6) . . . . ?

_olex2_exptl_crystal_mounting_method 'Nylone Loop'
_olex2_submission_original_sample_id SNM_MKK_EXP34
_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_mo_SNM_MKK_MePHENCu_0m
_database_code_depnum_ccdc_archive 'CCDC 2482747'
loop_
_audit_author_name
_audit_author_address
'SOMNATH MAJI'
;IIT Hyderabad
India
;
_audit_update_record             
;
2025-08-25 deposited with the CCDC.	2025-12-04 downloaded from the CCDC.
;
_audit_creation_date             2024-09-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H31 Cu N7, 2(Cl O4)'
_chemical_formula_sum            'C32 H31 Cl2 Cu N7 O8'
_chemical_formula_weight         776.096
_chemical_absolute_configuration .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cu 0.32831 1.27084 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z

_symmetry_Int_Tables_number      4
_cell_length_a                   8.2663(7)
_cell_length_b                   20.2627(18)
_cell_length_c                   10.2878(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.252(3)
_cell_angle_gamma                90
_cell_volume                     1720.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9269
_cell_measurement_temperature    172.00
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.22
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1135 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.6567.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       block
_exptl_crystal_F_000             799.834
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9969
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15979
_diffrn_reflns_point_group_measured_fraction_full 0.9431
_diffrn_reflns_point_group_measured_fraction_max 0.9210
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         2.01
_diffrn_ambient_temperature      172.00
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.841
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              25
_reflns_limit_k_min              -25
_reflns_limit_l_max              13
_reflns_limit_l_min              -13
_reflns_number_gt                6046
_reflns_number_total             7030
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       '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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.5350
_refine_diff_density_min         -0.3936
_refine_diff_density_rms         0.0713
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.027(9)
_refine_ls_d_res_high            0.7788
_refine_ls_d_res_low             10.1314
_refine_ls_goodness_of_fit_ref   1.0251
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    61
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7030
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.0237
_refine_ls_shift/su_max          -0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0904P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1371
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.970(15)
 0.030(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Cu1-N8 \\sim Cu1-N1
 with sigma of 0.02
 C1-N8 \\sim C1-N1
 with sigma of 0.02
 C9-N8 \\sim C9-N1
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N8: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
N1: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
Uanis(N8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Sof(H1bc)=Sof(H1bd)=Sof(H9bc)=Sof(H9bd)=Sof(N1)=Sof(H1)=1-FVAR(1)
 Sof(H1aa)=Sof(H1ab)=Sof(H9aa)=Sof(H9ab)=Sof(N8)=Sof(H8)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 N8(H8), N1(H1)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1aa,H1ab), C1(H1bc,H1bd), C9(H9aa,H9ab), C9(H9bc,H9bd)
6.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C7(H7), C27(H27), C4(H4), C13(H13), C20(H20), C12(H12), C19(H19),
 C23(H23), C14(H14), C6(H6), C15(H15), C5(H5), C22(H22)
6.d Idealised Me refined as rotating group:
 C31(H31a,H31b,H31c), C30(H30a,H30b,H30c), C18(H18a,H18b,H18c), C32(H32a,H32b,
 H32c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Cu1 Cu 0.41137(5) 0.43841(3) 0.38663(4) 0.04375(13) Uani 1.000000 D . . .
Cl1 Cl 0.93875(15) 0.28126(7) 0.58387(13) 0.0743(3) Uani 1.000000 . . . .
Cl2 Cl 0.23866(18) 0.22023(8) 0.09800(17) 0.0886(4) Uani 1.000000 . . . .
N2 N 0.3220(4) 0.45278(15) 0.5585(3) 0.0499(8) Uani 1.000000 . . . .
N5 N 0.5299(4) 0.53128(15) 0.3731(3) 0.0494(7) Uani 1.000000 . . . .
N6 N 0.2639(5) 0.41126(19) 0.7486(3) 0.0559(8) Uani 1.000000 . . . .
N4 N 0.2337(4) 0.49298(16) 0.2769(3) 0.0503(7) Uani 1.000000 . . . .
N7 N 0.6570(4) 0.31053(17) 0.1741(4) 0.0558(8) Uani 1.000000 . . . .
N3 N 0.5174(4) 0.39631(15) 0.2399(3) 0.0476(7) Uani 1.000000 . . . .
C3 C 0.6643(5) 0.3576(2) 0.0786(4) 0.0531(9) Uani 1.000000 . . . .
C8 C 0.5758(4) 0.4123(2) 0.1215(4) 0.0501(9) Uani 1.000000 . . . .
C16 C 0.2405(5) 0.5011(2) 0.6221(4) 0.0507(8) Uani 1.000000 . . . .
C26 C 0.4403(5) 0.57465(17) 0.2972(4) 0.0504(9) Uani 1.000000 . . . .
C10 C 0.3349(5) 0.4013(2) 0.6362(4) 0.0523(9) Uani 1.000000 . . . .
C25 C 0.2817(5) 0.55546(19) 0.2512(4) 0.0516(9) Uani 1.000000 . . . .
C24 C 0.1791(6) 0.5998(2) 0.1823(4) 0.0595(10) Uani 1.000000 . . . .
C28 C -0.0246(7) 0.5170(4) 0.1720(6) 0.0879(17) Uani 1.000000 . . . .
H28 H -0.1320(7) 0.5032(4) 0.1482(6) 0.106(2) Uiso 1.000000 R . . .
C11 C 0.1996(6) 0.4752(2) 0.7438(4) 0.0560(10) Uani 1.000000 . . . .
C7 C 0.5585(6) 0.4686(2) 0.0457(4) 0.0615(11) Uani 1.000000 . . . .
H7 H 0.4989(6) 0.5057(2) 0.0729(4) 0.0738(13) Uiso 1.000000 R . . .
C27 C 0.0218(7) 0.5777(3) 0.1447(5) 0.0775(15) Uani 1.000000 . . . .
H27 H -0.0519(7) 0.6066(3) 0.0991(5) 0.0930(18) Uiso 1.000000 R . . .
C4 C 0.7390(6) 0.3583(3) -0.0399(5) 0.0725(13) Uani 1.000000 . . . .
H4 H 0.7997(6) 0.3217(3) -0.0679(5) 0.0870(16) Uiso 1.000000 R . . .
C2 C 0.5686(5) 0.33531(18) 0.2678(4) 0.0475(8) Uani 1.000000 . . . .
C29 C 0.0853(6) 0.4726(3) 0.2367(5) 0.0669(12) Uani 1.000000 . . . .
C31 C 0.2570(8) 0.3659(3) 0.8576(5) 0.0786(15) Uani 1.000000 . . . .
H31a H 0.316(5) 0.3255(10) 0.839(2) 0.118(2) Uiso 1.000000 GR . . .
H31b H 0.306(5) 0.3866(9) 0.9363(11) 0.118(2) Uiso 1.000000 GR . . .
H31c H 0.1437(9) 0.3550(18) 0.871(3) 0.118(2) Uiso 1.000000 GR . . .
C13 C 0.0644(8) 0.5730(3) 0.7952(6) 0.0861(16) Uani 1.000000 . . . .
H13 H 0.0021(8) 0.5982(3) 0.8519(6) 0.103(2) Uiso 1.000000 R . . .
C20 C 0.6547(8) 0.6529(2) 0.3112(6) 0.0824(15) Uani 1.000000 . . . .
H20 H 0.7022(8) 0.6937(2) 0.2885(6) 0.0988(18) Uiso 1.000000 R . . .
C12 C 0.1143(7) 0.5113(3) 0.8322(5) 0.0776(14) Uani 1.000000 . . . .
H12 H 0.0916(7) 0.4937(3) 0.9149(5) 0.0931(17) Uiso 1.000000 R . . .
C1 C 0.5221(6) 0.3012(2) 0.3889(4) 0.0567(10) Uani 1.000000 D . . .
H1aa H 0.4771(6) 0.2570(2) 0.3672(4) 0.0680(11) Uiso 0.593(12) R . P 1
H1ab H 0.6186(6) 0.2955(2) 0.4493(4) 0.0680(11) Uiso 0.593(12) R . P 1
H1bc H 0.4174(6) 0.2779(2) 0.3742(4) 0.0680(11) Uiso 0.407(12) R . P 2
H1bd H 0.6060(6) 0.2689(2) 0.4189(4) 0.0680(11) Uiso 0.407(12) R . P 2
C19 C 0.7401(7) 0.6104(3) 0.3892(6) 0.0831(15) Uani 1.000000 . . . .
H19 H 0.8456(7) 0.6223(3) 0.4225(6) 0.0997(18) Uiso 1.000000 R . . .
C23 C 0.2362(8) 0.6636(3) 0.1508(6) 0.0804(16) Uani 1.000000 . . . .
H23 H 0.1670(8) 0.6940(3) 0.1045(6) 0.0964(19) Uiso 1.000000 R . . .
C9 C 0.4150(7) 0.3393(2) 0.5952(5) 0.0653(11) Uani 1.000000 D . . .
H9aa H 0.5298(7) 0.3382(2) 0.6281(5) 0.0783(14) Uiso 0.593(12) R . P 1
H9ab H 0.3589(7) 0.3001(2) 0.6284(5) 0.0783(14) Uiso 0.593(12) R . P 1
H9bc H 0.4866(7) 0.3218(2) 0.6675(5) 0.0783(14) Uiso 0.407(12) R . P 2
H9bd H 0.3323(7) 0.3054(2) 0.5710(5) 0.0783(14) Uiso 0.407(12) R . P 2
O3 O 0.8450(8) 0.2263(3) 0.5391(7) 0.137(2) Uani 1.000000 . . . .
C17 C 0.6755(6) 0.5487(2) 0.4221(5) 0.0681(12) Uani 1.000000 . . . .
C14 C 0.1031(7) 0.6001(2) 0.6745(5) 0.0703(12) Uani 1.000000 . . . .
H14 H 0.0674(7) 0.6435(2) 0.6522(5) 0.0844(15) Uiso 1.000000 R . . .
C21 C 0.4978(7) 0.6378(2) 0.2635(5) 0.0662(12) Uani 1.000000 . . . .
C6 C 0.6331(7) 0.4681(3) -0.0730(5) 0.0768(14) Uani 1.000000 . . . .
H6 H 0.6238(7) 0.5058(3) -0.1278(5) 0.0921(17) Uiso 1.000000 R . . .
C30 C 0.0405(9) 0.4022(4) 0.2630(8) 0.106(2) Uani 1.000000 . . . .
H30a H 0.1389(11) 0.3767(8) 0.285(6) 0.160(4) Uiso 1.000000 GR . . .
H30b H -0.031(6) 0.4006(5) 0.336(4) 0.160(4) Uiso 1.000000 GR . . .
H30c H -0.016(7) 0.3833(10) 0.185(2) 0.160(4) Uiso 1.000000 GR . . .
C15 C 0.1912(5) 0.5652(2) 0.5886(4) 0.0571(10) Uani 1.000000 . . . .
H15 H 0.2182(5) 0.5842(2) 0.5082(4) 0.0685(11) Uiso 1.000000 R . . .
C5 C 0.7209(7) 0.4136(3) -0.1128(5) 0.0788(15) Uani 1.000000 . . . .
H5 H 0.7697(7) 0.4155(3) -0.1941(5) 0.0946(18) Uiso 1.000000 R . . .
C18 C 0.7649(8) 0.4991(4) 0.5064(7) 0.097(2) Uani 1.000000 . . . .
H18a H 0.6878(11) 0.4748(19) 0.557(4) 0.145(3) Uiso 1.000000 GR . . .
H18b H 0.822(5) 0.4681(17) 0.4516(8) 0.145(3) Uiso 1.000000 GR . . .
H18c H 0.844(5) 0.5217(4) 0.565(4) 0.145(3) Uiso 1.000000 GR . . .
C22 C 0.3908(9) 0.6805(2) 0.1875(6) 0.0806(16) Uani 1.000000 . . . .
H22 H 0.4300(9) 0.7223(2) 0.1620(6) 0.0967(19) Uiso 1.000000 R . . .
C32 C 0.7263(7) 0.2432(3) 0.1733(6) 0.0806(15) Uani 1.000000 . . . .
H32a H 0.674(4) 0.2178(8) 0.101(3) 0.121(2) Uiso 1.000000 GR . . .
H32b H 0.8431(12) 0.2459(3) 0.162(5) 0.121(2) Uiso 1.000000 GR . . .
H32c H 0.708(5) 0.2212(9) 0.2560(19) 0.121(2) Uiso 1.000000 GR . . .
O7 O 0.0898(7) 0.2237(5) 0.0372(8) 0.177(3) Uani 1.000000 . . . .
O1 O 0.8471(12) 0.3285(5) 0.6129(15) 0.292(9) Uani 1.000000 . . . .
O8 O 0.3423(12) 0.2631(5) 0.0687(12) 0.278(8) Uani 1.000000 . . . .
O2 O 1.0320(11) 0.2609(4) 0.6913(10) 0.199(4) Uani 1.000000 . . . .
O4 O 1.0751(12) 0.2875(6) 0.5107(15) 0.274(7) Uani 1.000000 . . . .
O5 O 0.252(2) 0.2052(7) 0.2227(9) 0.322(10) Uani 1.000000 . . . .
O6 O 0.2836(17) 0.1548(5) 0.0708(19) 0.283(7) Uani 1.000000 . . . .
N8 N 0.4024(7) 0.3407(3) 0.4497(5) 0.0476(18) Uani 0.593(12) D U P 1
H8 H 0.3010(7) 0.3240(3) 0.4230(5) 0.057(2) Uiso 0.593(12) R . P 1
N1 N 0.5089(10) 0.3546(4) 0.4843(7) 0.048(3) Uani 0.407(12) D U P 2
H1 H 0.6133(10) 0.3653(4) 0.5159(7) 0.058(3) Uiso 0.407(12) R . P 2


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 1.976(3) . ?
Cu1 N5 2.130(3) . ?
Cu1 N4 2.113(3) . ?
Cu1 N3 1.981(3) . ?
Cu1 N8 2.087(5) . ?
Cu1 N1 2.109(8) . ?
Cl1 O3 1.419(6) . ?
Cl1 O1 1.267(7) . ?
Cl1 O2 1.374(8) . ?
Cl1 O4 1.397(8) . ?
Cl2 O7 1.350(6) . ?
Cl2 O8 1.268(7) . ?
Cl2 O5 1.317(9) . ?
Cl2 O6 1.409(11) . ?
N2 C16 1.374(5) . ?
N2 C10 1.315(5) . ?
N5 C26 1.366(5) . ?
N5 C17 1.326(6) . ?
N6 C10 1.341(5) . ?
N6 C11 1.401(6) . ?
N6 C31 1.454(6) . ?
N4 C25 1.357(5) . ?
N4 C29 1.338(6) . ?
N7 C3 1.373(6) . ?
N7 C2 1.339(5) . ?
N7 C32 1.480(6) . ?
N3 C8 1.374(5) . ?
N3 C2 1.332(5) . ?
C3 C8 1.412(6) . ?
C3 C4 1.398(6) . ?
C8 C7 1.385(6) . ?
C16 C11 1.415(6) . ?
C16 C15 1.400(6) . ?
C26 C25 1.422(6) . ?
C26 C21 1.415(5) . ?
C10 C9 1.493(6) . ?
C25 C24 1.401(6) . ?
C24 C27 1.409(8) . ?
C24 C23 1.419(8) . ?
C28 H28 0.9500 . ?
C28 C27 1.322(9) . ?
C28 C29 1.418(9) . ?
C11 C12 1.390(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.399(7) . ?
C27 H27 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.352(8) . ?
C2 C1 1.495(6) . ?
C29 C30 1.502(9) . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 H31c 0.9800 . ?
C13 H13 0.9500 . ?
C13 C12 1.363(9) . ?
C13 C14 1.411(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.349(9) . ?
C20 C21 1.395(8) . ?
C12 H12 0.9500 . ?
C1 H1aa 0.9900 . ?
C1 H1ab 0.9900 . ?
C1 H1bc 0.9900 . ?
C1 H1bd 0.9900 . ?
C1 N8 1.443(7) . ?
C1 N1 1.469(9) . ?
C19 H19 0.9500 . ?
C19 C17 1.408(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.356(9) . ?
C9 H9aa 0.9900 . ?
C9 H9ab 0.9900 . ?
C9 H9bc 0.9900 . ?
C9 H9bd 0.9900 . ?
C9 N8 1.494(7) . ?
C9 N1 1.450(9) . ?
C17 C18 1.496(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.373(6) . ?
C21 C22 1.436(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.394(8) . ?
C30 H30a 0.9800 . ?
C30 H30b 0.9800 . ?
C30 H30c 0.9800 . ?
C15 H15 0.9500 . ?
C5 H5 0.9500 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C22 H22 0.9500 . ?
C32 H32a 0.9800 . ?
C32 H32b 0.9800 . ?
C32 H32c 0.9800 . ?
N8 H8 0.9300 . ?
N1 H1 0.9300 . ?

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 97.17(12) . . ?
N4 Cu1 N2 96.73(13) . . ?
N4 Cu1 N5 79.12(13) . . ?
N3 Cu1 N2 161.66(12) . . ?
N3 Cu1 N5 96.08(12) . . ?
N3 Cu1 N4 98.18(13) . . ?
N8 Cu1 N2 80.77(17) . . ?
N8 Cu1 N5 152.07(18) . . ?
N8 Cu1 N4 128.81(18) . . ?
N8 Cu1 N3 81.57(17) . . ?
N1 Cu1 N2 81.1(2) . . ?
N1 Cu1 N5 125.3(2) . . ?
N1 Cu1 N4 155.6(2) . . ?
N1 Cu1 N3 80.9(2) . . ?
N1 Cu1 N8 26.8(2) . . ?
O1 Cl1 O3 110.3(5) . . ?
O2 Cl1 O3 107.2(5) . . ?
O2 Cl1 O1 110.6(8) . . ?
O4 Cl1 O3 109.8(7) . . ?
O4 Cl1 O1 124.8(9) . . ?
O4 Cl1 O2 91.6(8) . . ?
O8 Cl2 O7 117.6(6) . . ?
O5 Cl2 O7 119.1(8) . . ?
O5 Cl2 O8 111.7(7) . . ?
O6 Cl2 O7 101.6(7) . . ?
O6 Cl2 O8 114.1(9) . . ?
O6 Cl2 O5 88.2(10) . . ?
C16 N2 Cu1 138.5(3) . . ?
C10 N2 Cu1 114.0(3) . . ?
C10 N2 C16 107.4(3) . . ?
C26 N5 Cu1 111.7(3) . . ?
C17 N5 Cu1 128.5(3) . . ?
C17 N5 C26 119.8(4) . . ?
C11 N6 C10 107.0(3) . . ?
C31 N6 C10 127.5(4) . . ?
C31 N6 C11 125.5(4) . . ?
C25 N4 Cu1 113.0(3) . . ?
C29 N4 Cu1 126.9(3) . . ?
C29 N4 C25 120.1(4) . . ?
C2 N7 C3 107.6(3) . . ?
C32 N7 C3 127.2(4) . . ?
C32 N7 C2 125.2(4) . . ?
C8 N3 Cu1 140.1(3) . . ?
C2 N3 Cu1 112.6(3) . . ?
C2 N3 C8 106.6(3) . . ?
C8 C3 N7 106.1(3) . . ?
C4 C3 N7 132.1(4) . . ?
C4 C3 C8 121.8(4) . . ?
C3 C8 N3 107.8(4) . . ?
C7 C8 N3 131.5(4) . . ?
C7 C8 C3 120.6(4) . . ?
C11 C16 N2 107.8(4) . . ?
C15 C16 N2 133.4(4) . . ?
C15 C16 C11 118.7(4) . . ?
C25 C26 N5 118.3(3) . . ?
C21 C26 N5 122.9(4) . . ?
C21 C26 C25 118.8(4) . . ?
N6 C10 N2 112.4(4) . . ?
C9 C10 N2 121.2(3) . . ?
C9 C10 N6 126.4(4) . . ?
C26 C25 N4 117.7(3) . . ?
C24 C25 N4 121.5(4) . . ?
C24 C25 C26 120.9(4) . . ?
C27 C24 C25 117.2(4) . . ?
C23 C24 C25 120.0(5) . . ?
C23 C24 C27 122.8(5) . . ?
C27 C28 H28 119.9(4) . . ?
C29 C28 H28 119.9(4) . . ?
C29 C28 C27 120.3(6) . . ?
C16 C11 N6 105.3(4) . . ?
C12 C11 N6 132.0(4) . . ?
C12 C11 C16 122.7(5) . . ?
H7 C7 C8 121.7(2) . . ?
C6 C7 C8 116.7(5) . . ?
C6 C7 H7 121.7(3) . . ?
C28 C27 C24 120.8(5) . . ?
H27 C27 C24 119.6(3) . . ?
H27 C27 C28 119.6(4) . . ?
H4 C4 C3 121.6(3) . . ?
C5 C4 C3 116.8(5) . . ?
C5 C4 H4 121.6(3) . . ?
N3 C2 N7 111.9(4) . . ?
C1 C2 N7 127.1(3) . . ?
C1 C2 N3 121.0(3) . . ?
C28 C29 N4 120.0(5) . . ?
C30 C29 N4 118.0(5) . . ?
C30 C29 C28 122.0(6) . . ?
H31a C31 N6 109.5 . . ?
H31b C31 N6 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 N6 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
C12 C13 H13 119.2(3) . . ?
C14 C13 H13 119.2(3) . . ?
C14 C13 C12 121.6(5) . . ?
C19 C20 H20 119.5(3) . . ?
C21 C20 H20 119.5(3) . . ?
C21 C20 C19 120.9(5) . . ?
C13 C12 C11 117.1(5) . . ?
H12 C12 C11 121.4(3) . . ?
H12 C12 C13 121.4(3) . . ?
H1aa C1 C2 110.0(2) . . ?
H1ab C1 C2 110.0(2) . . ?
H1ab C1 H1aa 108.3 . . ?
H1bc C1 C2 110.9(2) . . ?
H1bc C1 H1aa 38.8 . . ?
H1bc C1 H1ab 135.0 . . ?
H1bd C1 C2 110.9(2) . . ?
H1bd C1 H1aa 73.8 . . ?
H1bd C1 H1ab 37.0 . . ?
H1bd C1 H1bc 108.9 . . ?
N8 C1 C2 108.7(4) . . ?
N8 C1 H1aa 110.0(3) . . ?
N8 C1 H1ab 110.0(3) . . ?
N8 C1 H1bc 73.5(3) . . ?
N8 C1 H1bd 135.8(3) . . ?
N1 C1 C2 104.4(4) . . ?
N1 C1 H1aa 140.9(4) . . ?
N1 C1 H1ab 75.8(4) . . ?
N1 C1 H1bc 110.9(4) . . ?
N1 C1 H1bd 110.9(4) . . ?
N1 C1 N8 39.0(4) . . ?
H19 C19 C20 119.4(3) . . ?
C17 C19 C20 121.1(5) . . ?
C17 C19 H19 119.4(3) . . ?
H23 C23 C24 120.5(3) . . ?
C22 C23 C24 119.1(5) . . ?
C22 C23 H23 120.5(3) . . ?
H9aa C9 C10 110.7(3) . . ?
H9ab C9 C10 110.7(2) . . ?
H9ab C9 H9aa 108.8 . . ?
H9bc C9 C10 110.1(2) . . ?
H9bc C9 H9aa 38.2 . . ?
H9bc C9 H9ab 74.1 . . ?
H9bd C9 C10 110.1(3) . . ?
H9bd C9 H9aa 134.9 . . ?
H9bd C9 H9ab 37.0 . . ?
H9bd C9 H9bc 108.4 . . ?
N8 C9 C10 105.1(4) . . ?
N8 C9 H9aa 110.7(3) . . ?
N8 C9 H9ab 110.7(3) . . ?
N8 C9 H9bc 139.9(3) . . ?
N8 C9 H9bd 75.7(3) . . ?
N1 C9 C10 107.9(4) . . ?
N1 C9 H9aa 74.2(4) . . ?
N1 C9 H9ab 136.6(4) . . ?
N1 C9 H9bc 110.1(4) . . ?
N1 C9 H9bd 110.1(4) . . ?
N1 C9 N8 38.6(4) . . ?
C19 C17 N5 119.6(5) . . ?
C18 C17 N5 116.6(5) . . ?
C18 C17 C19 123.7(5) . . ?
H14 C14 C13 119.3(3) . . ?
C15 C14 C13 121.3(5) . . ?
C15 C14 H14 119.3(3) . . ?
C20 C21 C26 115.6(5) . . ?
C22 C21 C26 118.2(5) . . ?
C22 C21 C20 126.2(5) . . ?
H6 C6 C7 119.2(3) . . ?
C5 C6 C7 121.7(5) . . ?
C5 C6 H6 119.2(3) . . ?
H30a C30 C29 109.5 . . ?
H30b C30 C29 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 C29 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
C14 C15 C16 118.5(4) . . ?
H15 C15 C16 120.7(2) . . ?
H15 C15 C14 120.7(3) . . ?
C6 C5 C4 122.4(4) . . ?
H5 C5 C4 118.8(3) . . ?
H5 C5 C6 118.8(3) . . ?
H18a C18 C17 109.5 . . ?
H18b C18 C17 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C17 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
C21 C22 C23 122.8(5) . . ?
H22 C22 C23 118.6(3) . . ?
H22 C22 C21 118.6(3) . . ?
H32a C32 N7 109.5 . . ?
H32b C32 N7 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 N7 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
C1 N8 Cu1 110.7(3) . . ?
C9 N8 Cu1 109.1(3) . . ?
C9 N8 C1 114.4(4) . . ?
H8 N8 Cu1 107.43(16) . . ?
H8 N8 C1 107.4(3) . . ?
H8 N8 C9 107.4(3) . . ?
C1 N1 Cu1 108.4(5) . . ?
C9 N1 Cu1 109.9(5) . . ?
C9 N1 C1 115.5(6) . . ?
H1 N1 Cu1 107.6(2) . . ?
H1 N1 C1 107.6(4) . . ?
H1 N1 C9 107.6(4) . . ?

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 C16 C11 174.5(4) . . . . ?
Cu1 N2 C16 C15 -3.5(5) . . . . ?
Cu1 N2 C10 N6 -176.0(3) . . . . ?
Cu1 N2 C10 C9 1.5(4) . . . . ?
Cu1 N5 C26 C25 6.2(3) . . . . ?
Cu1 N5 C26 C21 -174.4(3) . . . . ?
Cu1 N5 C17 C19 172.5(4) . . . . ?
Cu1 N5 C17 C18 -5.1(4) . . . . ?
Cu1 N4 C25 C26 1.4(3) . . . . ?
Cu1 N4 C25 C24 -178.4(2) . . . . ?
Cu1 N4 C29 C28 175.2(4) . . . . ?
Cu1 N4 C29 C30 -4.5(5) . . . . ?
Cu1 N3 C8 C3 169.3(4) . . . . ?
Cu1 N3 C8 C7 -11.9(5) . . . . ?
Cu1 N3 C2 N7 -172.4(3) . . . . ?
Cu1 N3 C2 C1 9.7(3) . . . . ?
Cu1 N8 C1 C2 -21.0(4) . . . . ?
Cu1 N8 C1 N1 68.9(7) . . . . ?
Cu1 N8 C9 C10 32.1(3) . . . . ?
Cu1 N8 C9 N1 -67.8(7) . . . . ?
Cu1 N1 C1 C2 36.5(4) . . . . ?
Cu1 N1 C1 N8 -65.5(7) . . . . ?
Cu1 N1 C9 C10 -24.9(5) . . . . ?
Cu1 N1 C9 N8 67.0(7) . . . . ?
N2 C16 C11 N6 1.4(4) . . . . ?
N2 C16 C11 C12 -179.2(4) . . . . ?
N2 C16 C15 C14 176.9(5) . . . . ?
N2 C10 N6 C11 -0.4(4) . . . . ?
N2 C10 N6 C31 -178.8(4) . . . . ?
N2 C10 C9 N8 -23.5(5) . . . . ?
N2 C10 C9 N1 16.7(5) . . . . ?
N5 C26 C25 N4 -5.2(4) . . . . ?
N5 C26 C25 C24 174.6(3) . . . . ?
N5 C26 C21 C20 1.1(4) . . . . ?
N5 C26 C21 C22 -177.5(4) . . . . ?
N5 C17 C19 C20 1.7(6) . . . . ?
N6 C10 C9 N8 153.7(5) . . . . ?
N6 C10 C9 N1 -166.1(6) . . . . ?
N6 C11 C16 C15 179.8(3) . . . . ?
N6 C11 C12 C13 -178.2(7) . . . . ?
N4 C25 C26 C21 175.3(3) . . . . ?
N4 C25 C24 C27 2.2(4) . . . . ?
N4 C25 C24 C23 -176.5(4) . . . . ?
N4 C29 C28 C27 3.7(6) . . . . ?
N7 C3 C8 N3 -0.5(3) . . . . ?
N7 C3 C8 C7 -179.4(3) . . . . ?
N7 C3 C4 C5 179.5(6) . . . . ?
N7 C2 N3 C8 -0.1(4) . . . . ?
N7 C2 C1 N8 -169.2(5) . . . . ?
N7 C2 C1 N1 150.2(5) . . . . ?
N3 C8 C3 C4 179.8(3) . . . . ?
N3 C8 C7 C6 -179.0(5) . . . . ?
N3 C2 C1 N8 8.3(4) . . . . ?
N3 C2 C1 N1 -32.2(5) . . . . ?
C3 C8 C7 C6 -0.3(5) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
C8 C7 C6 C5 -0.1(6) . . . . ?
C16 C11 C12 C13 2.5(6) . . . . ?
C16 C15 C14 C13 1.0(6) . . . . ?
C26 C25 C24 C27 -177.6(4) . . . . ?
C26 C25 C24 C23 3.8(5) . . . . ?
C26 C21 C20 C19 -3.0(5) . . . . ?
C26 C21 C22 C23 2.2(5) . . . . ?
C10 C9 N8 C1 156.8(4) . . . . ?
C10 C9 N1 C1 -148.0(5) . . . . ?
C25 C24 C27 C28 -1.1(5) . . . . ?
C25 C24 C23 C22 0.4(5) . . . . ?
C24 C27 C28 C29 -1.8(5) . . . . ?
C24 C23 C22 C21 -3.4(6) . . . . ?
C11 C12 C13 C14 -2.5(7) . . . . ?
C7 C6 C5 C4 0.1(7) . . . . ?
C2 C1 N8 C9 -144.8(4) . . . . ?
C2 C1 N1 C9 160.3(4) . . . . ?
C20 C19 C17 C18 179.0(6) . . . . ?
C20 C21 C22 C23 -176.1(6) . . . . ?
C1 N8 C9 N1 56.9(8) . . . . ?
C1 N1 C9 N8 -56.0(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Cu1 N8 1 1
Cu1 N1 1 1
C1 N8 1 2
C1 N1 1 2
C9 N8 1 3
C9 N1 1 3

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 2.0982 0.0112 0.0112
2 0.0200 1.4560 0.0134 0.0134
3 0.0200 1.4718 0.0221 0.0221

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
N8 0.0010
N1 0.0010

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.970(15)
2 0.030(15)

