# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_kg_ovi1_rc_0535_0m_b
_database_code_depnum_ccdc_archive 'CCDC 1566774'
loop_
_audit_author_name
_audit_author_address
'Kaushik Ghosh'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2023-10-06 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_audit_creation_date             2023-10-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H24 Cu N5 O2, Cl O4'
_chemical_formula_sum            'C31 H24 Cl Cu N5 O6'
_chemical_formula_weight         661.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.2622(7)
_cell_length_b                   14.8135(7)
_cell_length_c                   17.2490(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.332(2)
_cell_angle_gamma                90
_cell_volume                     3322.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    119(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.852
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0577 before and 0.0447 after correction. The Ratio of minimum to maximum transmission is 0.9287. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69356
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.277
_diffrn_reflns_theta_min         2.084
_diffrn_ambient_temperature      119.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7500
_reflns_number_total             8204
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         8204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²+1.9260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0959
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.60650(2) 0.55247(2) 0.42341(2) 0.01592(6) Uani 1 1 d . . . . .
Cl1 Cl 0.79164(3) 0.51603(3) 0.27723(3) 0.02993(10) Uani 1 1 d . . . . .
O1 O 0.46696(8) 0.53699(7) 0.38657(7) 0.0207(2) Uani 1 1 d . . . . .
O2 O 0.44465(10) 0.86815(8) 0.28314(8) 0.0277(3) Uani 1 1 d . . . . .
H2 H 0.404(2) 0.8964(18) 0.2629(16) 0.042 Uiso 1 1 d R . . . .
O3 O 0.69538(10) 0.49174(9) 0.30089(8) 0.0311(3) Uani 1 1 d . . . . .
O4 O 0.84045(16) 0.58547(13) 0.32827(12) 0.0666(6) Uani 1 1 d . . . . .
O5 O 0.7714(2) 0.54423(14) 0.19721(11) 0.0686(6) Uani 1 1 d . . . . .
O6 O 0.85606(13) 0.43820(13) 0.28459(12) 0.0575(5) Uani 1 1 d . . . . .
N1 N 0.73023(9) 0.41525(8) 0.50502(8) 0.0198(3) Uani 1 1 d . . . . .
N2 N 0.63084(9) 0.42823(8) 0.46172(8) 0.0171(2) Uani 1 1 d . . . . .
N3 N 0.74231(9) 0.56542(8) 0.48054(8) 0.0167(2) Uani 1 1 d . . . . .
N4 N 0.63759(9) 0.68444(8) 0.39223(8) 0.0177(2) Uani 1 1 d . . . . .
N5 N 0.72703(10) 0.71334(8) 0.44432(8) 0.0193(2) Uani 1 1 d . . . . .
C1 C 0.76564(11) 0.32953(9) 0.53768(9) 0.0176(3) Uani 1 1 d . . . . .
C2 C 0.83896(11) 0.28340(10) 0.50576(9) 0.0198(3) Uani 1 1 d . . . . .
H2A H 0.863090 0.307312 0.461650 0.024 Uiso 1 1 calc R . . . .
C3 C 0.87671(12) 0.20152(11) 0.53929(10) 0.0230(3) Uani 1 1 d . . . . .
H3 H 0.928039 0.169908 0.518785 0.028 Uiso 1 1 calc R . . . .
C4 C 0.83946(13) 0.16626(10) 0.60243(10) 0.0245(3) Uani 1 1 d . . . . .
H4 H 0.865516 0.110520 0.625240 0.029 Uiso 1 1 calc R . . . .
C5 C 0.76431(13) 0.21180(11) 0.63264(11) 0.0271(3) Uani 1 1 d . . . . .
H5 H 0.738051 0.186376 0.675196 0.033 Uiso 1 1 calc R . . . .
C6 C 0.72708(12) 0.29462(11) 0.60093(10) 0.0229(3) Uani 1 1 d . . . . .
H6 H 0.676487 0.326569 0.622020 0.027 Uiso 1 1 calc R . . . .
C7 C 0.78794(11) 0.64614(9) 0.48458(9) 0.0173(3) Uani 1 1 d . . . . .
C8 C 0.88776(12) 0.65787(10) 0.52714(9) 0.0207(3) Uani 1 1 d . . . . .
H8 H 0.920162 0.715345 0.531836 0.025 Uiso 1 1 calc R . . . .
C9 C 0.93766(11) 0.58152(11) 0.56239(9) 0.0209(3) Uani 1 1 d . . . . .
H9 H 1.006030 0.587327 0.591475 0.025 Uiso 1 1 calc R . . . .
C10 C 0.89132(11) 0.49673(10) 0.55672(9) 0.0199(3) Uani 1 1 d . . . . .
H10 H 0.926809 0.444843 0.580292 0.024 Uiso 1 1 calc R . . . .
C11 C 0.79035(11) 0.49182(10) 0.51479(9) 0.0172(3) Uani 1 1 d . . . . .
C12 C 0.56602(11) 0.36244(10) 0.44792(9) 0.0187(3) Uani 1 1 d . . . . .
H12 H 0.587217 0.304219 0.467801 0.022 Uiso 1 1 calc R . . . .
C13 C 0.46283(11) 0.37371(10) 0.40359(9) 0.0181(3) Uani 1 1 d . . . . .
C14 C 0.40357(12) 0.29412(11) 0.38677(10) 0.0225(3) Uani 1 1 d . . . . .
H14 H 0.432955 0.237889 0.405729 0.027 Uiso 1 1 calc R . . . .
C15 C 0.30467(13) 0.29592(11) 0.34376(10) 0.0257(3) Uani 1 1 d . . . . .
H15 H 0.266219 0.241757 0.332538 0.031 Uiso 1 1 calc R . . . .
C16 C 0.26179(12) 0.37929(12) 0.31682(10) 0.0245(3) Uani 1 1 d . . . . .
H16 H 0.193100 0.381602 0.287791 0.029 Uiso 1 1 calc R . . . .
C17 C 0.31757(12) 0.45807(11) 0.33172(10) 0.0229(3) Uani 1 1 d . . . . .
H17 H 0.286574 0.513545 0.312276 0.028 Uiso 1 1 calc R . . . .
C18 C 0.41949(11) 0.45841(10) 0.37510(9) 0.0181(3) Uani 1 1 d . . . . .
C19 C 0.76916(12) 0.80194(10) 0.43953(9) 0.0209(3) Uani 1 1 d . . . . .
C20 C 0.74580(19) 0.86877(13) 0.48916(13) 0.0403(5) Uani 1 1 d . . . . .
H20 H 0.700337 0.856810 0.524164 0.048 Uiso 1 1 calc R . . . .
C21 C 0.7898(3) 0.95366(14) 0.48708(16) 0.0548(7) Uani 1 1 d . . . . .
H21 H 0.773660 1.000476 0.520259 0.066 Uiso 1 1 calc R . . . .
C22 C 0.85739(18) 0.97012(13) 0.43656(13) 0.0407(5) Uani 1 1 d . . . . .
H22 H 0.888226 1.027921 0.435841 0.049 Uiso 1 1 calc R . . . .
C23 C 0.87992(14) 0.90244(12) 0.38719(12) 0.0308(4) Uani 1 1 d . . . . .
H23 H 0.926229 0.913804 0.352719 0.037 Uiso 1 1 calc R . . . .
C24 C 0.83478(13) 0.81797(11) 0.38814(11) 0.0254(3) Uani 1 1 d . . . . .
H24 H 0.848949 0.771656 0.353716 0.031 Uiso 1 1 calc R . . . .
C25 C 0.58971(11) 0.74188(10) 0.34188(9) 0.0196(3) Uani 1 1 d . . . . .
H25 H 0.612774 0.802729 0.344845 0.024 Uiso 1 1 calc R . . . .
C26 C 0.50165(11) 0.71734(10) 0.28056(9) 0.0197(3) Uani 1 1 d . . . . .
C27 C 0.42887(12) 0.78436(10) 0.25119(10) 0.0214(3) Uani 1 1 d . . . . .
C28 C 0.34343(12) 0.76306(12) 0.19294(10) 0.0256(3) Uani 1 1 d . . . . .
H28 H 0.293547 0.808069 0.174208 0.031 Uiso 1 1 calc R . . . .
C29 C 0.33122(14) 0.67660(13) 0.16245(10) 0.0299(4) Uani 1 1 d . . . . .
H29 H 0.272096 0.662046 0.123677 0.036 Uiso 1 1 calc R . . . .
C30 C 0.40499(15) 0.61075(12) 0.18820(11) 0.0313(4) Uani 1 1 d . . . . .
H30 H 0.397318 0.551863 0.166008 0.038 Uiso 1 1 calc R . . . .
C31 C 0.48970(13) 0.63143(11) 0.24636(10) 0.0252(3) Uani 1 1 d . . . . .
H31 H 0.540445 0.586562 0.263270 0.030 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.8491(11) . ?
Cu1 N2 1.9607(12) . ?
Cu1 N3 1.8853(13) . ?
Cu1 N4 2.0900(12) . ?
Cl1 O3 1.4597(13) . ?
Cl1 O4 1.4241(15) . ?
Cl1 O5 1.4165(19) . ?
Cl1 O6 1.4257(17) . ?
O1 C18 1.3196(18) . ?
O2 C27 1.357(2) . ?
N1 N2 1.3947(16) . ?
N1 C1 1.4305(18) . ?
N1 C11 1.3776(18) . ?
N2 C12 1.2905(19) . ?
N3 C7 1.3358(18) . ?
N3 C11 1.3400(18) . ?
N4 N5 1.4067(17) . ?
N4 C25 1.2903(19) . ?
N5 C7 1.3802(19) . ?
N5 C19 1.4353(18) . ?
C1 C2 1.388(2) . ?
C1 C6 1.392(2) . ?
C2 C3 1.394(2) . ?
C3 C4 1.384(2) . ?
C4 C5 1.387(2) . ?
C5 C6 1.393(2) . ?
C7 C8 1.393(2) . ?
C8 C9 1.389(2) . ?
C9 C10 1.393(2) . ?
C10 C11 1.393(2) . ?
C12 C13 1.440(2) . ?
C13 C14 1.415(2) . ?
C13 C18 1.427(2) . ?
C14 C15 1.375(2) . ?
C15 C16 1.400(2) . ?
C16 C17 1.379(2) . ?
C17 C18 1.411(2) . ?
C19 C20 1.383(2) . ?
C19 C24 1.379(2) . ?
C20 C21 1.390(3) . ?
C21 C22 1.389(3) . ?
C22 C23 1.386(3) . ?
C23 C24 1.389(2) . ?
C25 C26 1.459(2) . ?
C26 C27 1.408(2) . ?
C26 C31 1.399(2) . ?
C27 C28 1.395(2) . ?
C28 C29 1.382(3) . ?
C29 C30 1.391(3) . ?
C30 C31 1.385(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N2 94.98(5) . . ?
O1 Cu1 N3 168.83(5) . . ?
O1 Cu1 N4 105.21(5) . . ?
N2 Cu1 N4 159.56(5) . . ?
N3 Cu1 N2 80.92(5) . . ?
N3 Cu1 N4 79.80(5) . . ?
O4 Cl1 O3 108.75(8) . . ?
O4 Cl1 O6 109.72(13) . . ?
O5 Cl1 O3 109.68(12) . . ?
O5 Cl1 O4 111.43(13) . . ?
O5 Cl1 O6 108.69(13) . . ?
O6 Cl1 O3 108.51(10) . . ?
C18 O1 Cu1 125.22(9) . . ?
N2 N1 C1 122.40(11) . . ?
C11 N1 N2 114.54(12) . . ?
C11 N1 C1 123.05(12) . . ?
N1 N2 Cu1 112.68(9) . . ?
C12 N2 Cu1 125.96(10) . . ?
C12 N2 N1 121.33(12) . . ?
C7 N3 Cu1 119.65(10) . . ?
C7 N3 C11 122.28(13) . . ?
C11 N3 Cu1 118.06(10) . . ?
N5 N4 Cu1 107.73(9) . . ?
C25 N4 Cu1 133.96(10) . . ?
C25 N4 N5 118.10(12) . . ?
N4 N5 C19 122.04(12) . . ?
C7 N5 N4 116.02(12) . . ?
C7 N5 C19 119.51(12) . . ?
C2 C1 N1 118.82(13) . . ?
C2 C1 C6 121.46(14) . . ?
C6 C1 N1 119.72(14) . . ?
C1 C2 C3 119.10(14) . . ?
C4 C3 C2 120.03(15) . . ?
C3 C4 C5 120.40(14) . . ?
C4 C5 C6 120.41(15) . . ?
C1 C6 C5 118.57(15) . . ?
N3 C7 N5 113.89(13) . . ?
N3 C7 C8 120.87(13) . . ?
N5 C7 C8 125.24(13) . . ?
C9 C8 C7 116.81(13) . . ?
C8 C9 C10 122.53(14) . . ?
C11 C10 C9 116.69(14) . . ?
N1 C11 C10 125.49(13) . . ?
N3 C11 N1 113.73(12) . . ?
N3 C11 C10 120.77(13) . . ?
N2 C12 C13 122.65(13) . . ?
C14 C13 C12 116.35(13) . . ?
C14 C13 C18 119.49(13) . . ?
C18 C13 C12 124.15(13) . . ?
C15 C14 C13 121.81(15) . . ?
C14 C15 C16 118.59(14) . . ?
C17 C16 C15 121.11(14) . . ?
C16 C17 C18 121.67(15) . . ?
O1 C18 C13 125.18(13) . . ?
O1 C18 C17 117.50(13) . . ?
C17 C18 C13 117.31(13) . . ?
C20 C19 N5 118.81(15) . . ?
C24 C19 N5 119.75(14) . . ?
C24 C19 C20 121.39(15) . . ?
C19 C20 C21 119.03(19) . . ?
C22 C21 C20 120.1(2) . . ?
C23 C22 C21 120.15(17) . . ?
C22 C23 C24 119.95(18) . . ?
C19 C24 C23 119.38(16) . . ?
N4 C25 C26 122.79(13) . . ?
C27 C26 C25 118.67(14) . . ?
C31 C26 C25 122.73(14) . . ?
C31 C26 C27 118.49(15) . . ?
O2 C27 C26 117.29(14) . . ?
O2 C27 C28 122.53(14) . . ?
C28 C27 C26 120.16(15) . . ?
C29 C28 C27 120.10(15) . . ?
C28 C29 C30 120.39(16) . . ?
C31 C30 C29 119.70(16) . . ?
C30 C31 C26 121.01(15) . . ?

_smtbx_masks_special_details     ?
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 0.000 0.481 0.250 234.7 98.7 ?
2 0.000 -0.638 0.750 234.7 98.6 ?
3 0.500 0.500 1.000 119.1 49.5 ?
4 0.500 1.000 0.500 119.1 49.5 ?


_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_ms_rj_001_0401_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1566775'
loop_
_audit_author_name
_audit_author_address
'Kaushik Ghosh'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2023-10-06 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_audit_creation_date             2023-10-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C47 H55 Cu0.922 N6 O5'
_chemical_formula_sum            'C47 H55 Cu0.922 N6 O5'
_chemical_formula_weight         842.587
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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   24.281(1)
_cell_length_b                   11.9133(5)
_cell_length_c                   18.1460(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.321(2)
_cell_angle_gamma                90
_cell_volume                     5107.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9810
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      23.106
_cell_measurement_theta_min      2.269
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0909 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.8781.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic orangish black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_description       block
_exptl_crystal_F_000             1785.350
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.9970
_diffrn_reflns_Laue_measured_fraction_max 0.9889
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            173918
_diffrn_reflns_point_group_measured_fraction_full 0.9970
_diffrn_reflns_point_group_measured_fraction_max 0.9889
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.91
_diffrn_ambient_temperature      105.00
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.9889
_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              31
_reflns_limit_h_min              -32
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                8178
_reflns_number_total             12696
_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)'
_refine_diff_density_max         0.8022
_refine_diff_density_min         -0.5512
_refine_diff_density_rms         0.1247
_refine_ls_d_res_high            0.7466
_refine_ls_d_res_low             10.6376
_refine_ls_goodness_of_fit_ref   1.0972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    86
_refine_ls_number_parameters     555
_refine_ls_number_reflns         12696
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.0972
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1016P)²+2.6603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1981
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C12(H12),
 C14(H14), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C29(H29),
  C31(H31), C33(H33)
1.b Idealised Me refined as rotating group:
 C26(H26a,H26b,H26c), C28(H28a,H28b,H28c), C36(H36a,H36b,H36c), C37(H37a,H37b,
 H37c), C38(H38a,H38b,H38c), C39(H39a,H39b,H39c), C41(H41a,H41b,H41c), C43(H43a,
 H43b,H43c), C44(H44a,H44b,H44c), C45(H45a,H45b,H45c), C46(H46a,H46b,H46c),
 C47(H47a,H47b,H47c)
;
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_occupancy
Cu1 Cu 0.813061(17) 0.55379(4) 0.50394(2) 0.02876(17) Uani 0.893(2) . P
O1 O 0.75043(9) 0.51121(19) 0.53957(12) 0.0326(5) Uani 1.000000 . .
O2 O 0.85965(10) 0.5929(2) 0.60765(13) 0.0404(6) Uani 1.000000 . .
O3 O 0.93770(12) 0.5303(3) 0.67795(18) 0.0672(9) Uani 1.000000 . .
O4 O 0.89150(11) 0.4296(2) 0.58450(16) 0.0488(7) Uani 1.000000 . .
O5 O 0.71924(9) 0.75176(19) 0.42696(12) 0.0340(5) Uani 1.000000 . .
N1 N 0.79717(11) 0.4581(2) 0.41788(15) 0.0325(6) Uani 1.000000 . .
N2 N 0.82561(10) 0.7779(2) 0.50768(15) 0.0323(6) Uani 1.000000 . .
N3 N 0.84224(11) 0.4526(3) 0.38107(17) 0.0378(7) Uani 1.000000 . .
N4 N 0.87075(11) 0.6090(3) 0.45304(15) 0.0349(6) Uani 1.000000 . .
N5 N 0.88368(11) 0.7801(3) 0.51321(16) 0.0375(7) Uani 1.000000 . .
N6 N 0.89749(12) 0.5151(3) 0.62410(17) 0.0430(8) Uani 1.000000 . .
C1 C 0.85333(14) 0.3496(3) 0.3463(2) 0.0393(8) Uani 1.000000 . .
C2 C 0.84697(18) 0.3441(4) 0.2693(2) 0.0592(12) Uani 1.000000 . .
H2 H 0.83481(18) 0.4077(4) 0.2383(2) 0.0710(14) Uiso 1.000000 R .
C3 C 0.85879(19) 0.2430(5) 0.2378(3) 0.0679(14) Uani 1.000000 . .
H3 H 0.85472(19) 0.2382(5) 0.1845(3) 0.0815(17) Uiso 1.000000 R .
C4 C 0.8759(2) 0.1517(4) 0.2808(3) 0.0679(13) Uani 1.000000 . .
H4 H 0.8831(2) 0.0828(4) 0.2584(3) 0.0815(16) Uiso 1.000000 R .
C5 C 0.8826(3) 0.1602(5) 0.3574(4) 0.097(2) Uani 1.000000 . .
H5 H 0.8956(3) 0.0973(5) 0.3887(4) 0.116(3) Uiso 1.000000 R .
C6 C 0.8706(2) 0.2594(4) 0.3898(3) 0.0732(15) Uani 1.000000 . .
H6 H 0.8747(2) 0.2638(4) 0.4431(3) 0.0878(18) Uiso 1.000000 R .
C7 C 0.88425(14) 0.5304(3) 0.40793(19) 0.0382(8) Uani 1.000000 . .
C8 C 0.93694(14) 0.5300(4) 0.3888(2) 0.0446(9) Uani 1.000000 . .
H8 H 0.94707(14) 0.4729(4) 0.3579(2) 0.0535(11) Uiso 1.000000 R .
C9 C 0.97327(15) 0.6162(4) 0.4171(2) 0.0533(11) Uani 1.000000 . .
H9 H 1.01015(15) 0.6162(4) 0.4076(2) 0.0640(13) Uiso 1.000000 R .
C10 C 0.95801(15) 0.7030(4) 0.4588(2) 0.0514(10) Uani 1.000000 . .
H10 H 0.98305(15) 0.7637(4) 0.4760(2) 0.0616(12) Uiso 1.000000 R .
C11 C 0.90476(13) 0.6985(3) 0.47483(19) 0.0394(8) Uani 1.000000 . .
C12 C 0.75162(13) 0.4007(3) 0.39420(17) 0.0293(7) Uani 1.000000 . .
H12 H 0.74835(13) 0.3568(3) 0.34970(17) 0.0352(8) Uiso 1.000000 R .
C13 C 0.70525(12) 0.3995(3) 0.43168(17) 0.0254(6) Uani 1.000000 . .
C14 C 0.65667(13) 0.3410(3) 0.39370(17) 0.0269(6) Uani 1.000000 . .
H14 H 0.65518(13) 0.3118(3) 0.34454(17) 0.0322(8) Uiso 1.000000 R .
C15 C 0.61131(13) 0.3248(2) 0.42594(17) 0.0255(6) Uani 1.000000 . .
C16 C 0.61671(12) 0.3671(2) 0.50037(17) 0.0256(6) Uani 1.000000 . .
H16 H 0.58636(12) 0.3543(2) 0.52429(17) 0.0307(7) Uiso 1.000000 R .
C17 C 0.66285(12) 0.4253(2) 0.54007(17) 0.0242(6) Uani 1.000000 . .
C18 C 0.70806(12) 0.4482(2) 0.50380(17) 0.0261(6) Uani 1.000000 . .
C19 C 0.91803(14) 0.8617(3) 0.5606(2) 0.0419(9) Uani 1.000000 . .
C20 C 0.94988(15) 0.8314(4) 0.6309(2) 0.0482(9) Uani 1.000000 . .
H20 H 0.95083(15) 0.7556(4) 0.6474(2) 0.0578(11) Uiso 1.000000 R .
C21 C 0.98060(18) 0.9136(4) 0.6774(3) 0.0582(11) Uani 1.000000 . .
H21 H 1.00341(18) 0.8932(4) 0.7254(3) 0.0698(14) Uiso 1.000000 R .
C22 C 0.97848(19) 1.0205(5) 0.6555(3) 0.0660(13) Uani 1.000000 . .
H22 H 1.00020(19) 1.0749(5) 0.6880(3) 0.0792(16) Uiso 1.000000 R .
C23 C 0.9453(2) 1.0537(5) 0.5866(3) 0.0787(17) Uani 1.000000 . .
H23 H 0.9431(2) 1.1305(5) 0.5722(3) 0.094(2) Uiso 1.000000 R .
C24 C 0.91489(19) 0.9723(4) 0.5384(3) 0.0653(13) Uani 1.000000 . .
H24 H 0.89214(19) 0.9933(4) 0.4904(3) 0.0784(16) Uiso 1.000000 R .
C25 C 0.55823(13) 0.2591(3) 0.38831(18) 0.0310(7) Uani 1.000000 . .
C26 C 0.50605(14) 0.3323(3) 0.3842(2) 0.0397(8) Uani 1.000000 . .
H26a H 0.47199(15) 0.2896(8) 0.3608(13) 0.0595(12) Uiso 1.000000 GR .
H26b H 0.5041(6) 0.3551(18) 0.4354(2) 0.0595(12) Uiso 1.000000 GR .
H26c H 0.5085(5) 0.3991(11) 0.3536(12) 0.0595(12) Uiso 1.000000 GR .
C27 C 0.66596(13) 0.4659(3) 0.62192(17) 0.0283(6) Uani 1.000000 . .
C28 C 0.61488(16) 0.4265(3) 0.65086(19) 0.0375(8) Uani 1.000000 . .
H28a H 0.6186(5) 0.4526(18) 0.7030(5) 0.0562(12) Uiso 1.000000 GR .
H28b H 0.58018(18) 0.4573(17) 0.6186(8) 0.0562(12) Uiso 1.000000 GR .
H28c H 0.6131(6) 0.3443(3) 0.6496(13) 0.0562(12) Uiso 1.000000 GR .
C29 C 0.80477(13) 0.8351(3) 0.55436(17) 0.0292(7) Uani 1.000000 . .
H29 H 0.82974(13) 0.8740(3) 0.59420(17) 0.0350(8) Uiso 1.000000 R .
C30 C 0.74419(13) 0.8426(2) 0.54852(17) 0.0272(6) Uani 1.000000 . .
C31 C 0.72642(13) 0.8954(3) 0.60738(17) 0.0287(7) Uani 1.000000 . .
H31 H 0.75423(13) 0.9208(3) 0.64988(17) 0.0345(8) Uiso 1.000000 R .
C32 C 0.67015(13) 0.9123(3) 0.60663(17) 0.0285(6) Uani 1.000000 . .
C33 C 0.63102(13) 0.8748(3) 0.54260(17) 0.0287(6) Uani 1.000000 . .
H33 H 0.59202(13) 0.8866(3) 0.54067(17) 0.0345(8) Uiso 1.000000 R .
C34 C 0.64524(12) 0.8209(2) 0.48088(16) 0.0253(6) Uani 1.000000 . .
C35 C 0.70303(13) 0.8039(3) 0.48496(17) 0.0278(6) Uani 1.000000 . .
C36 C 0.55455(15) 0.1529(3) 0.4356(2) 0.0380(8) Uani 1.000000 . .
H36a H 0.5206(6) 0.1102(11) 0.4120(8) 0.0570(12) Uiso 1.000000 GR .
H36b H 0.5882(5) 0.1063(10) 0.4379(12) 0.0570(12) Uiso 1.000000 GR .
H36c H 0.5526(11) 0.1747(3) 0.4870(5) 0.0570(12) Uiso 1.000000 GR .
C37 C 0.55911(16) 0.2213(3) 0.3078(2) 0.0428(9) Uani 1.000000 . .
H37a H 0.5238(5) 0.1820(19) 0.2853(6) 0.0643(13) Uiso 1.000000 GR .
H37b H 0.5629(11) 0.2871(4) 0.2769(4) 0.0643(13) Uiso 1.000000 GR .
H37c H 0.5912(7) 0.1707(17) 0.3097(2) 0.0643(13) Uiso 1.000000 GR .
C38 C 0.66710(15) 0.5940(3) 0.62584(19) 0.0335(7) Uani 1.000000 . .
H38a H 0.6706(10) 0.6180(3) 0.6784(3) 0.0503(11) Uiso 1.000000 GR .
H38b H 0.6995(6) 0.6221(3) 0.6075(12) 0.0503(11) Uiso 1.000000 GR .
H38c H 0.6320(4) 0.6240(3) 0.5941(10) 0.0503(11) Uiso 1.000000 GR .
C39 C 0.71932(15) 0.4161(3) 0.67445(19) 0.0379(8) Uani 1.000000 . .
H39a H 0.7208(6) 0.4384(17) 0.7268(3) 0.0569(12) Uiso 1.000000 GR .
H39b H 0.7181(5) 0.3341(3) 0.6706(10) 0.0569(12) Uiso 1.000000 GR .
H39c H 0.75303(16) 0.4442(16) 0.6593(9) 0.0569(12) Uiso 1.000000 GR .
C40 C 0.65404(14) 0.9736(3) 0.67255(19) 0.0331(7) Uani 1.000000 . .
C41 C 0.67201(17) 1.0973(3) 0.6718(2) 0.0411(8) Uani 1.000000 . .
H41a H 0.6600(10) 1.1380(6) 0.7123(9) 0.0617(12) Uiso 1.000000 GR .
H41b H 0.71326(19) 1.1018(3) 0.6798(14) 0.0617(12) Uiso 1.000000 GR .
H41c H 0.6542(9) 1.1309(6) 0.6228(6) 0.0617(12) Uiso 1.000000 GR .
C42 C 0.60017(13) 0.7840(3) 0.41092(17) 0.0281(6) Uani 1.000000 . .
C43 C 0.60267(14) 0.6565(3) 0.40087(19) 0.0328(7) Uani 1.000000 . .
H43a H 0.5742(7) 0.6338(4) 0.3558(8) 0.0491(11) Uiso 1.000000 GR .
H43b H 0.6404(3) 0.6352(3) 0.3949(13) 0.0491(11) Uiso 1.000000 GR .
H43c H 0.5950(10) 0.6190(3) 0.4455(6) 0.0491(11) Uiso 1.000000 GR .
C44 C 0.59076(16) 0.9682(4) 0.6684(2) 0.0507(10) Uani 1.000000 . .
H44a H 0.5827(2) 1.004(2) 0.7132(9) 0.0760(15) Uiso 1.000000 GR .
H44b H 0.57020(18) 1.007(2) 0.6227(9) 0.0760(15) Uiso 1.000000 GR .
H44c H 0.5787(3) 0.8895(4) 0.6666(17) 0.0760(15) Uiso 1.000000 GR .
C45 C 0.68483(17) 0.9193(3) 0.74823(19) 0.0431(9) Uani 1.000000 . .
H45a H 0.6746(9) 0.9593(14) 0.7904(2) 0.0646(13) Uiso 1.000000 GR .
H45b H 0.6735(9) 0.8404(7) 0.7490(6) 0.0646(13) Uiso 1.000000 GR .
H45c H 0.72583(18) 0.924(2) 0.7533(7) 0.0646(13) Uiso 1.000000 GR .
C46 C 0.54006(13) 0.8115(3) 0.41874(19) 0.0352(7) Uani 1.000000 . .
H46a H 0.51265(15) 0.7867(18) 0.3732(6) 0.0528(11) Uiso 1.000000 GR .
H46b H 0.5327(4) 0.7726(16) 0.4631(8) 0.0528(11) Uiso 1.000000 GR .
H46c H 0.5365(3) 0.8927(4) 0.4250(13) 0.0528(11) Uiso 1.000000 GR .
C47 C 0.60922(15) 0.8453(3) 0.33985(18) 0.0352(7) Uani 1.000000 . .
H47a H 0.5814(7) 0.8186(15) 0.2952(3) 0.0528(11) Uiso 1.000000 GR .
H47b H 0.6044(10) 0.9263(3) 0.3457(6) 0.0528(11) Uiso 1.000000 GR .
H47c H 0.6475(4) 0.8302(16) 0.3335(8) 0.0528(11) Uiso 1.000000 GR .
Cu2 Cu 0.7938(5) 0.6511(12) 0.4610(8) 0.032(5) Uani 0.0297(19) . 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 O1 1.855(2) . ?
Cu1 O2 2.014(2) . ?
Cu1 N1 1.900(3) . ?
Cu1 N4 1.961(3) . ?
Cu1 Cu2 1.415(14) . ?
O1 C18 1.318(4) . ?
O2 N6 1.291(4) . ?
O3 N6 1.225(4) . ?
O4 N6 1.236(4) . ?
O5 C35 1.356(4) . ?
O5 Cu2 2.140(14) . ?
N1 N3 1.409(3) . ?
N1 C12 1.287(4) . ?
N1 Cu2 2.436(14) . ?
N2 N5 1.391(4) . ?
N2 C29 1.279(4) . ?
N2 Cu2 1.816(13) . ?
N3 C1 1.433(5) . ?
N3 C7 1.382(5) . ?
N4 C7 1.333(5) . ?
N4 C11 1.351(5) . ?
N4 Cu2 1.972(13) . ?
N5 C11 1.363(5) . ?
N5 C19 1.432(4) . ?
C1 C2 1.371(5) . ?
C1 C6 1.342(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.348(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.364(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.400(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.443(4) . ?
C13 C14 1.407(4) . ?
C13 C18 1.418(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(4) . ?
C15 C16 1.419(4) . ?
C15 C25 1.528(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(4) . ?
C17 C18 1.430(4) . ?
C17 C27 1.547(4) . ?
C19 C20 1.379(5) . ?
C19 C24 1.375(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.331(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.525(5) . ?
C25 C36 1.543(5) . ?
C25 C37 1.534(5) . ?
C26 H26a 0.9800 . ?
C26 H26b 0.9800 . ?
C26 H26c 0.9800 . ?
C27 C28 1.528(4) . ?
C27 C38 1.527(4) . ?
C27 C39 1.539(5) . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.453(4) . ?
C30 C31 1.391(4) . ?
C30 C35 1.418(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(4) . ?
C32 C33 1.394(4) . ?
C32 C40 1.527(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.402(4) . ?
C34 C35 1.403(4) . ?
C34 C42 1.537(4) . ?
C36 H36a 0.9800 . ?
C36 H36b 0.9800 . ?
C36 H36c 0.9800 . ?
C37 H37a 0.9800 . ?
C37 H37b 0.9800 . ?
C37 H37c 0.9800 . ?
C38 H38a 0.9800 . ?
C38 H38b 0.9800 . ?
C38 H38c 0.9800 . ?
C39 H39a 0.9800 . ?
C39 H39b 0.9800 . ?
C39 H39c 0.9800 . ?
C40 C41 1.538(5) . ?
C40 C44 1.522(5) . ?
C40 C45 1.546(5) . ?
C41 H41a 0.9800 . ?
C41 H41b 0.9800 . ?
C41 H41c 0.9800 . ?
C42 C43 1.533(4) . ?
C42 C46 1.534(4) . ?
C42 C47 1.541(4) . ?
C43 H43a 0.9800 . ?
C43 H43b 0.9800 . ?
C43 H43c 0.9800 . ?
C44 H44a 0.9800 . ?
C44 H44b 0.9800 . ?
C44 H44c 0.9800 . ?
C45 H45a 0.9800 . ?
C45 H45b 0.9800 . ?
C45 H45c 0.9800 . ?
C46 H46a 0.9800 . ?
C46 H46b 0.9800 . ?
C46 H46c 0.9800 . ?
C47 H47a 0.9800 . ?
C47 H47b 0.9800 . ?
C47 H47c 0.9800 . ?

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
O2 Cu1 O1 93.82(10) . . ?
N1 Cu1 O1 95.44(10) . . ?
N1 Cu1 O2 150.55(11) . . ?
N4 Cu1 O1 171.11(11) . . ?
N4 Cu1 O2 93.10(11) . . ?
N4 Cu1 N1 81.14(11) . . ?
Cu2 Cu1 O1 102.8(5) . . ?
Cu2 Cu1 O2 111.6(5) . . ?
Cu2 Cu1 N1 93.5(5) . . ?
Cu2 Cu1 N4 69.4(5) . . ?
C18 O1 Cu1 126.4(2) . . ?
N6 O2 Cu1 105.5(2) . . ?
Cu2 O5 C35 114.2(4) . . ?
N3 N1 Cu1 112.6(2) . . ?
C12 N1 Cu1 126.1(2) . . ?
C12 N1 N3 121.2(3) . . ?
Cu2 N1 Cu1 35.4(3) . . ?
Cu2 N1 N3 106.5(3) . . ?
Cu2 N1 C12 121.2(4) . . ?
C29 N2 N5 119.5(3) . . ?
Cu2 N2 N5 111.4(5) . . ?
Cu2 N2 C29 124.2(5) . . ?
C1 N3 N1 119.6(3) . . ?
C7 N3 N1 113.1(3) . . ?
C7 N3 C1 122.1(3) . . ?
C7 N4 Cu1 110.9(2) . . ?
C11 N4 Cu1 125.6(2) . . ?
C11 N4 C7 120.9(3) . . ?
Cu2 N4 Cu1 42.2(4) . . ?
Cu2 N4 C7 126.5(4) . . ?
Cu2 N4 C11 107.7(4) . . ?
C11 N5 N2 116.4(3) . . ?
C19 N5 N2 119.8(3) . . ?
C19 N5 C11 123.8(3) . . ?
O3 N6 O2 118.2(4) . . ?
O4 N6 O2 118.4(3) . . ?
O4 N6 O3 123.4(3) . . ?
C2 C1 N3 120.0(4) . . ?
C6 C1 N3 119.5(3) . . ?
C6 C1 C2 120.5(4) . . ?
H2 C2 C1 120.8(3) . . ?
C3 C2 C1 118.3(4) . . ?
C3 C2 H2 120.8(3) . . ?
H3 C3 C2 119.2(3) . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 H3 119.2(3) . . ?
H4 C4 C3 120.7(3) . . ?
C5 C4 C3 118.6(5) . . ?
C5 C4 H4 120.7(3) . . ?
H5 C5 C4 119.7(3) . . ?
C6 C5 C4 120.7(5) . . ?
C6 C5 H5 119.7(3) . . ?
C5 C6 C1 120.2(4) . . ?
H6 C6 C1 119.9(3) . . ?
H6 C6 C5 119.9(3) . . ?
N4 C7 N3 114.9(3) . . ?
C8 C7 N3 123.5(3) . . ?
C8 C7 N4 121.5(3) . . ?
H8 C8 C7 121.7(2) . . ?
C9 C8 C7 116.7(4) . . ?
C9 C8 H8 121.7(2) . . ?
H9 C9 C8 118.9(2) . . ?
C10 C9 C8 122.3(3) . . ?
C10 C9 H9 118.9(2) . . ?
H10 C10 C9 121.1(2) . . ?
C11 C10 C9 117.7(4) . . ?
C11 C10 H10 121.1(3) . . ?
N5 C11 N4 115.9(3) . . ?
C10 C11 N4 120.3(4) . . ?
C10 C11 N5 123.8(4) . . ?
H12 C12 N1 118.27(18) . . ?
C13 C12 N1 123.5(3) . . ?
C13 C12 H12 118.27(18) . . ?
C14 C13 C12 115.5(3) . . ?
C18 C13 C12 123.6(3) . . ?
C18 C13 C14 120.7(3) . . ?
H14 C14 C13 119.19(17) . . ?
C15 C14 C13 121.6(3) . . ?
C15 C14 H14 119.19(18) . . ?
C16 C15 C14 116.6(3) . . ?
C25 C15 C14 123.9(3) . . ?
C25 C15 C16 119.4(3) . . ?
H16 C16 C15 117.82(17) . . ?
C17 C16 C15 124.4(3) . . ?
C17 C16 H16 117.82(17) . . ?
C18 C17 C16 118.4(3) . . ?
C27 C17 C16 121.0(3) . . ?
C27 C17 C18 120.6(3) . . ?
C13 C18 O1 123.6(3) . . ?
C17 C18 O1 118.5(3) . . ?
C17 C18 C13 117.9(3) . . ?
C20 C19 N5 120.2(4) . . ?
C24 C19 N5 119.3(3) . . ?
C24 C19 C20 120.3(4) . . ?
H20 C20 C19 120.5(2) . . ?
C21 C20 C19 119.0(4) . . ?
C21 C20 H20 120.5(3) . . ?
H21 C21 C20 119.5(3) . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 H21 119.5(3) . . ?
H22 C22 C21 119.4(3) . . ?
C23 C22 C21 121.3(4) . . ?
C23 C22 H22 119.4(3) . . ?
H23 C23 C22 120.6(3) . . ?
C24 C23 C22 118.8(5) . . ?
C24 C23 H23 120.6(3) . . ?
C23 C24 C19 119.7(4) . . ?
H24 C24 C19 120.1(2) . . ?
H24 C24 C23 120.1(3) . . ?
C26 C25 C15 109.6(3) . . ?
C36 C25 C15 108.8(3) . . ?
C36 C25 C26 110.0(3) . . ?
C37 C25 C15 112.4(3) . . ?
C37 C25 C26 108.3(3) . . ?
C37 C25 C36 107.7(3) . . ?
H26a C26 C25 109.5 . . ?
H26b C26 C25 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C25 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
C28 C27 C17 111.7(3) . . ?
C38 C27 C17 110.7(2) . . ?
C38 C27 C28 107.4(3) . . ?
C39 C27 C17 108.8(2) . . ?
C39 C27 C28 107.6(3) . . ?
C39 C27 C38 110.6(3) . . ?
H28a C28 C27 109.5 . . ?
H28b C28 C27 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C27 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
H29 C29 N2 118.89(17) . . ?
C30 C29 N2 122.2(3) . . ?
C30 C29 H29 118.89(17) . . ?
C31 C30 C29 117.4(3) . . ?
C35 C30 C29 123.4(3) . . ?
C35 C30 C31 119.1(3) . . ?
H31 C31 C30 118.63(18) . . ?
C32 C31 C30 122.7(3) . . ?
C32 C31 H31 118.63(18) . . ?
C33 C32 C31 116.4(3) . . ?
C40 C32 C31 119.6(3) . . ?
C40 C32 C33 123.9(3) . . ?
H33 C33 C32 117.74(19) . . ?
C34 C33 C32 124.5(3) . . ?
C34 C33 H33 117.74(17) . . ?
C35 C34 C33 116.9(3) . . ?
C42 C34 C33 122.1(3) . . ?
C42 C34 C35 121.0(3) . . ?
C30 C35 O5 120.3(3) . . ?
C34 C35 O5 119.4(3) . . ?
C34 C35 C30 120.3(3) . . ?
H36a C36 C25 109.5 . . ?
H36b C36 C25 109.5 . . ?
H36b C36 H36a 109.5 . . ?
H36c C36 C25 109.5 . . ?
H36c C36 H36a 109.5 . . ?
H36c C36 H36b 109.5 . . ?
H37a C37 C25 109.5 . . ?
H37b C37 C25 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 C25 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
H38a C38 C27 109.5 . . ?
H38b C38 C27 109.5 . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 C27 109.5 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
H39a C39 C27 109.5 . . ?
H39b C39 C27 109.5 . . ?
H39b C39 H39a 109.5 . . ?
H39c C39 C27 109.5 . . ?
H39c C39 H39a 109.5 . . ?
H39c C39 H39b 109.5 . . ?
C41 C40 C32 109.1(3) . . ?
C44 C40 C32 112.3(3) . . ?
C44 C40 C41 109.0(3) . . ?
C45 C40 C32 109.7(3) . . ?
C45 C40 C41 109.2(3) . . ?
C45 C40 C44 107.6(3) . . ?
H41a C41 C40 109.5 . . ?
H41b C41 C40 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C40 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
C43 C42 C34 110.0(3) . . ?
C46 C42 C34 112.0(2) . . ?
C46 C42 C43 106.7(3) . . ?
C47 C42 C34 110.1(2) . . ?
C47 C42 C43 110.7(3) . . ?
C47 C42 C46 107.4(3) . . ?
H43a C43 C42 109.5 . . ?
H43b C43 C42 109.5 . . ?
H43b C43 H43a 109.5 . . ?
H43c C43 C42 109.5 . . ?
H43c C43 H43a 109.5 . . ?
H43c C43 H43b 109.5 . . ?
H44a C44 C40 109.5 . . ?
H44b C44 C40 109.5 . . ?
H44b C44 H44a 109.5 . . ?
H44c C44 C40 109.5 . . ?
H44c C44 H44a 109.5 . . ?
H44c C44 H44b 109.5 . . ?
H45a C45 C40 109.5 . . ?
H45b C45 C40 109.5 . . ?
H45b C45 H45a 109.5 . . ?
H45c C45 C40 109.5 . . ?
H45c C45 H45a 109.5 . . ?
H45c C45 H45b 109.5 . . ?
H46a C46 C42 109.5 . . ?
H46b C46 C42 109.5 . . ?
H46b C46 H46a 109.5 . . ?
H46c C46 C42 109.5 . . ?
H46c C46 H46a 109.5 . . ?
H46c C46 H46b 109.5 . . ?
H47a C47 C42 109.5 . . ?
H47b C47 C42 109.5 . . ?
H47b C47 H47a 109.5 . . ?
H47c C47 C42 109.5 . . ?
H47c C47 H47a 109.5 . . ?
H47c C47 H47b 109.5 . . ?
O5 Cu2 Cu1 140.2(8) . . ?
N1 Cu2 Cu1 51.1(4) . . ?
N1 Cu2 O5 121.7(6) . . ?
N2 Cu2 Cu1 111.9(8) . . ?
N2 Cu2 O5 84.8(6) . . ?
N2 Cu2 N1 153.3(7) . . ?
N4 Cu2 Cu1 68.5(6) . . ?
N4 Cu2 O5 150.9(7) . . ?
N4 Cu2 N1 68.5(4) . . ?
N4 Cu2 N2 86.4(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 O1 C18 C13 2.1(3) . . . . ?
Cu1 O1 C18 C17 -179.2(2) . . . . ?
Cu1 O2 N6 O3 166.6(2) . . . . ?
Cu1 O2 N6 O4 -13.0(2) . . . . ?
Cu1 N1 N3 C1 145.6(2) . . . . ?
Cu1 N1 N3 C7 -9.5(2) . . . . ?
Cu1 N1 C12 C13 -1.1(3) . . . . ?
Cu1 N4 C7 N3 26.3(2) . . . . ?
Cu1 N4 C7 C8 -154.9(2) . . . . ?
Cu1 N4 C11 N5 -27.6(3) . . . . ?
Cu1 N4 C11 C10 151.6(3) . . . . ?
O1 C18 C13 C12 8.8(4) . . . . ?
O1 C18 C13 C14 -174.6(3) . . . . ?
O1 C18 C17 C16 174.9(3) . . . . ?
O1 C18 C17 C27 -4.7(3) . . . . ?
O5 C35 C30 C29 3.3(4) . . . . ?
O5 C35 C30 C31 -179.7(3) . . . . ?
O5 C35 C34 C33 179.8(3) . . . . ?
O5 C35 C34 C42 -1.5(3) . . . . ?
N1 N3 C1 C2 115.2(3) . . . . ?
N1 N3 C1 C6 -65.7(4) . . . . ?
N1 N3 C7 N4 -11.5(3) . . . . ?
N1 N3 C7 C8 169.7(3) . . . . ?
N1 C12 C13 C14 174.0(3) . . . . ?
N1 C12 C13 C18 -9.3(4) . . . . ?
N2 N5 C11 N4 -17.0(3) . . . . ?
N2 N5 C11 C10 163.9(3) . . . . ?
N2 N5 C19 C20 101.9(3) . . . . ?
N2 N5 C19 C24 -72.1(4) . . . . ?
N2 C29 C30 C31 172.3(3) . . . . ?
N2 C29 C30 C35 -10.7(4) . . . . ?
N3 C1 C2 C3 179.2(4) . . . . ?
N3 C1 C6 C5 -178.7(5) . . . . ?
N3 C7 N4 C11 -171.0(3) . . . . ?
N3 C7 N4 Cu2 -18.9(6) . . . . ?
N3 C7 C8 C9 176.9(4) . . . . ?
N4 C7 C8 C9 -1.8(4) . . . . ?
N4 C11 N5 C19 159.7(3) . . . . ?
N4 C11 C10 C9 3.1(4) . . . . ?
N5 C11 C10 C9 -177.8(4) . . . . ?
N5 C19 C20 C21 -176.7(4) . . . . ?
N5 C19 C24 C23 175.6(4) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C1 C6 C5 C4 -1.4(6) . . . . ?
C2 C3 C4 C5 -1.2(6) . . . . ?
C3 C4 C5 C6 1.8(6) . . . . ?
C7 C8 C9 C10 -3.5(4) . . . . ?
C8 C9 C10 C11 2.9(5) . . . . ?
C12 C13 C14 C15 174.3(3) . . . . ?
C12 C13 C18 C17 -169.8(3) . . . . ?
C13 C14 C15 C16 -2.0(3) . . . . ?
C13 C14 C15 C25 -178.2(3) . . . . ?
C13 C18 C17 C16 -6.3(3) . . . . ?
C13 C18 C17 C27 174.0(3) . . . . ?
C14 C15 C16 C17 2.3(3) . . . . ?
C14 C15 C25 C26 -125.2(3) . . . . ?
C14 C15 C25 C36 114.5(3) . . . . ?
C14 C15 C25 C37 -4.7(3) . . . . ?
C15 C16 C17 C18 1.9(3) . . . . ?
C15 C16 C17 C27 -178.4(3) . . . . ?
C16 C17 C27 C28 3.7(3) . . . . ?
C16 C17 C27 C38 -115.9(3) . . . . ?
C16 C17 C27 C39 122.3(3) . . . . ?
C19 C20 C21 C22 1.6(5) . . . . ?
C19 C24 C23 C22 0.7(6) . . . . ?
C20 C21 C22 C23 0.8(6) . . . . ?
C21 C22 C23 C24 -2.0(6) . . . . ?
C29 C30 C31 C32 176.9(3) . . . . ?
C29 C30 C35 C34 -175.6(3) . . . . ?
C30 C31 C32 C33 -0.8(3) . . . . ?
C30 C31 C32 C40 -178.5(3) . . . . ?
C30 C35 C34 C33 -1.4(3) . . . . ?
C30 C35 C34 C42 177.3(3) . . . . ?
C31 C32 C33 C34 0.9(3) . . . . ?
C31 C32 C40 C41 68.3(3) . . . . ?
C31 C32 C40 C44 -170.8(3) . . . . ?
C31 C32 C40 C45 -51.2(3) . . . . ?
C32 C33 C34 C35 0.2(4) . . . . ?
C32 C33 C34 C42 -178.5(3) . . . . ?
C33 C34 C42 C43 -119.5(3) . . . . ?
C33 C34 C42 C46 -1.1(3) . . . . ?
C33 C34 C42 C47 118.3(3) . . . . ?

_smtbx_masks_special_details     ?
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 0.199 0.455 0.122 237.6 72.3 ?
2 0.199 0.045 0.622 237.6 71.8 ?
3 -0.199 0.955 0.378 237.6 72.8 ?
4 -0.199 0.545 0.878 237.6 72.3 ?
5 0.489 0.016 0.730 7.3 0.0 ?
6 0.489 0.484 0.230 7.3 0.0 ?
7 0.511 -0.016 0.270 7.3 0.0 ?
8 0.511 0.516 0.770 7.3 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
