# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7jana_0m
_database_code_depnum_ccdc_archive 'CCDC 1978706'
loop_
_audit_author_name
_audit_author_address
'Himanshu Arora'
;G D Goenka University
India
;
_audit_update_record             
;
2020-01-18 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;
_audit_creation_date             2019-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H24 Cu N4 O, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C27 H27 Cl2 Cu N5 O9'
_chemical_formula_weight         699.97
_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                   10.8838(4)
_cell_length_b                   11.2775(4)
_cell_length_c                   13.4147(5)
_cell_angle_alpha                99.5040(10)
_cell_angle_beta                 105.8640(10)
_cell_angle_gamma                105.7180(10)
_cell_volume                     1472.87(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9610
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1628 before and 0.0525 after correction.
The Ratio of minimum to maximum transmission is 0.9206.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'NOT MEASURED'
_exptl_crystal_description       block
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_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            23540
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.287
_diffrn_reflns_theta_min         2.191
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6193
_reflns_number_total             7296
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         7296
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+0.9499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1197
_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, All O(H) groups
2. Restrained distances
 O1-H1
 0.85 with sigma of 0.01
 C23-H1
 1.850036 with sigma of 0.02
 Cu1-H1
 3.092326 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C17(H17A,H17B)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C1(H1A), C9(H9), C22(H22), C10(H10), C13(H13), C15(H15), C21(H21),
 C14(H14), C2(H2), C4(H4), C19(H19), C3(H3), C20(H20)
3.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C)
;
_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 0.25690(3) 0.32560(3) 0.69712(2) 0.01377(9) Uani 1 1 d D . . . .
Cl00 Cl -0.03534(6) 0.25076(5) 0.46135(4) 0.01595(13) Uani 1 1 d . . . . .
Cl03 Cl 0.52881(6) 0.05616(6) 0.78902(5) 0.02006(14) Uani 1 1 d . . . . .
O1 O 0.41449(17) 0.32500(17) 0.86051(14) 0.0178(4) Uani 1 1 d D . . . .
H1 H 0.467(2) 0.280(2) 0.8716(16) 0.027 Uiso 1 1 d DR . . . .
O6 O -0.04372(19) 0.12598(17) 0.47584(15) 0.0223(4) Uani 1 1 d . . . . .
O7 O -0.13841(19) 0.2903(2) 0.49090(17) 0.0287(4) Uani 1 1 d . . . . .
O9 O -0.0504(2) 0.2511(2) 0.35134(15) 0.0287(4) Uani 1 1 d . . . . .
O8 O 0.09613(17) 0.34078(17) 0.52945(14) 0.0194(4) Uani 1 1 d . . . . .
N1 N 0.1069(2) 0.2107(2) 0.73116(16) 0.0147(4) Uani 1 1 d . . . . .
N3 N 0.3945(2) 0.47753(19) 0.68252(16) 0.0139(4) Uani 1 1 d . . . . .
O4 O 0.3847(2) 0.0033(2) 0.75335(19) 0.0376(5) Uani 1 1 d . . . . .
N4 N 0.2807(2) 0.18529(19) 0.60280(16) 0.0159(4) Uani 1 1 d . . . . .
N2 N 0.20899(19) 0.46467(19) 0.77692(16) 0.0135(4) Uani 1 1 d . . . . .
O2 O 0.5735(2) 0.1777(2) 0.86587(19) 0.0415(6) Uani 1 1 d . . . . .
O3 O 0.5923(3) -0.0242(2) 0.8380(2) 0.0480(7) Uani 1 1 d . . . . .
O5 O 0.5716(3) 0.0784(3) 0.7001(2) 0.0576(8) Uani 1 1 d . . . . .
C8 C 0.3530(2) 0.5780(2) 0.68768(18) 0.0151(5) Uani 1 1 d . . . . .
C11 C 0.5794(2) 0.5944(2) 0.63096(19) 0.0172(5) Uani 1 1 d . . . . .
C7 C 0.2286(2) 0.5663(2) 0.7195(2) 0.0165(5) Uani 1 1 d . . . . .
H7A H 0.238949 0.646796 0.765707 0.020 Uiso 1 1 calc R . . . .
H7B H 0.149844 0.545691 0.656098 0.020 Uiso 1 1 calc R . . . .
C16 C 0.6974(3) 0.5980(3) 0.6046(2) 0.0192(5) Uani 1 1 d . . . . .
H16 H 0.741569 0.668245 0.584648 0.023 Uiso 1 1 calc R . . . .
C1 C 0.0807(2) 0.0859(2) 0.72480(19) 0.0166(5) Uani 1 1 d . . . . .
H1A H 0.131857 0.044252 0.697212 0.020 Uiso 1 1 calc R . . . .
C9 C 0.4173(3) 0.6902(2) 0.6639(2) 0.0185(5) Uani 1 1 d . . . . .
H9 H 0.385159 0.758635 0.668818 0.022 Uiso 1 1 calc R . . . .
N5 N 0.9131(3) 0.3170(3) 1.0577(2) 0.0382(6) Uani 1 1 d . . . . .
C23 C 0.3587(2) 0.3277(2) 0.94155(19) 0.0170(5) Uani 1 1 d D . . . .
C5 C 0.0339(2) 0.2720(2) 0.77203(18) 0.0151(5) Uani 1 1 d . . . . .
C24 C 0.2905(2) 0.1007(2) 0.55057(19) 0.0155(5) Uani 1 1 d . . . . .
C22 C 0.3604(3) 0.2421(2) 1.0046(2) 0.0202(5) Uani 1 1 d . . . . .
H22 H 0.401020 0.180457 0.994309 0.024 Uiso 1 1 calc R . . . .
C18 C 0.3000(2) 0.4217(2) 0.95686(19) 0.0164(5) Uani 1 1 d . . . . .
C6 C 0.0667(2) 0.4102(2) 0.77189(19) 0.0156(5) Uani 1 1 d . . . . .
H6A H 0.006363 0.418480 0.707214 0.019 Uiso 1 1 calc R . . . .
H6B H 0.053008 0.457011 0.833083 0.019 Uiso 1 1 calc R . . . .
C17 C 0.3048(2) 0.5177(2) 0.89076(18) 0.0161(5) Uani 1 1 d . . . . .
H17A H 0.283359 0.588385 0.925146 0.019 Uiso 1 1 calc R . . . .
H17B H 0.396383 0.550885 0.889742 0.019 Uiso 1 1 calc R . . . .
C10 C 0.5281(3) 0.6964(2) 0.6335(2) 0.0191(5) Uani 1 1 d . . . . .
H10 H 0.570033 0.768389 0.614320 0.023 Uiso 1 1 calc R . . . .
C13 C 0.5672(2) 0.3863(2) 0.6654(2) 0.0176(5) Uani 1 1 d . . . . .
H13 H 0.525481 0.316124 0.686687 0.021 Uiso 1 1 calc R . . . .
C12 C 0.5118(2) 0.4851(2) 0.65893(19) 0.0152(5) Uani 1 1 d . . . . .
C15 C 0.7472(3) 0.4993(3) 0.6083(2) 0.0208(5) Uani 1 1 d . . . . .
H15 H 0.824021 0.502059 0.589612 0.025 Uiso 1 1 calc R . . . .
C21 C 0.3003(3) 0.2496(3) 1.0839(2) 0.0247(6) Uani 1 1 d . . . . .
H21 H 0.300929 0.192603 1.126680 0.030 Uiso 1 1 calc R . . . .
C14 C 0.6826(2) 0.3933(2) 0.6403(2) 0.0196(5) Uani 1 1 d . . . . .
H14 H 0.718489 0.327525 0.644448 0.024 Uiso 1 1 calc R . . . .
C2 C -0.0195(3) 0.0172(3) 0.7577(2) 0.0218(5) Uani 1 1 d . . . . .
H2 H -0.036607 -0.069592 0.751478 0.026 Uiso 1 1 calc R . . . .
C4 C -0.0668(3) 0.2088(3) 0.8074(2) 0.0214(5) Uani 1 1 d . . . . .
H4 H -0.115809 0.252573 0.835836 0.026 Uiso 1 1 calc R . . . .
C19 C 0.2402(3) 0.4270(3) 1.0366(2) 0.0208(5) Uani 1 1 d . . . . .
H19 H 0.200046 0.488849 1.047565 0.025 Uiso 1 1 calc R . . . .
C25 C 0.3076(3) -0.0046(3) 0.4841(2) 0.0239(5) Uani 1 1 d . . . . .
H25A H 0.229871 -0.041970 0.420037 0.036 Uiso 1 1 calc GR . . . .
H25B H 0.317118 -0.067712 0.522973 0.036 Uiso 1 1 calc GR . . . .
H25C H 0.387288 0.025997 0.465197 0.036 Uiso 1 1 calc GR . . . .
C3 C -0.0942(3) 0.0801(3) 0.8003(2) 0.0240(6) Uani 1 1 d . . . . .
H3 H -0.161781 0.036310 0.823809 0.029 Uiso 1 1 calc R . . . .
C26 C 0.8536(3) 0.2252(3) 1.0710(2) 0.0281(6) Uani 1 1 d . . . . .
C20 C 0.2400(3) 0.3407(3) 1.0995(2) 0.0244(6) Uani 1 1 d . . . . .
H20 H 0.199402 0.344489 1.152081 0.029 Uiso 1 1 calc R . . . .
C27 C 0.7745(4) 0.1101(3) 1.0895(3) 0.0392(8) Uani 1 1 d . . . . .
H27A H 0.680354 0.090519 1.049922 0.059 Uiso 1 1 calc GR . . . .
H27B H 0.787023 0.122934 1.164652 0.059 Uiso 1 1 calc GR . . . .
H27C H 0.803748 0.040625 1.066186 0.059 Uiso 1 1 calc GR . . . .


_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 2.3879(17) . ?
Cu1 N1 2.002(2) . ?
Cu1 N3 2.024(2) . ?
Cu1 N4 1.978(2) . ?
Cu1 N2 2.0177(19) . ?
Cl00 O6 1.4341(19) . ?
Cl00 O7 1.4389(18) . ?
Cl00 O9 1.4403(19) . ?
Cl00 O8 1.4508(18) . ?
Cl03 O4 1.426(2) . ?
Cl03 O2 1.441(2) . ?
Cl03 O3 1.421(2) . ?
Cl03 O5 1.429(2) . ?
O1 H1 0.861(9) . ?
O1 C23 1.382(3) . ?
N1 C1 1.341(3) . ?
N1 C5 1.350(3) . ?
N3 C8 1.327(3) . ?
N3 C12 1.382(3) . ?
N4 C24 1.135(3) . ?
N2 C7 1.483(3) . ?
N2 C6 1.481(3) . ?
N2 C17 1.506(3) . ?
C8 C7 1.507(3) . ?
C8 C9 1.402(3) . ?
C11 C16 1.415(3) . ?
C11 C10 1.407(4) . ?
C11 C12 1.420(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C16 H16 0.9300 . ?
C16 C15 1.366(4) . ?
C1 H1A 0.9300 . ?
C1 C2 1.380(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.364(3) . ?
N5 C26 1.133(4) . ?
C23 C22 1.386(4) . ?
C23 C18 1.393(3) . ?
C5 C6 1.503(3) . ?
C5 C4 1.381(3) . ?
C24 C25 1.450(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.395(4) . ?
C18 C17 1.508(3) . ?
C18 C19 1.397(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C10 H10 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.407(3) . ?
C13 C14 1.373(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.410(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.378(4) . ?
C14 H14 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.387(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.381(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C3 H3 0.9300 . ?
C26 C27 1.451(5) . ?
C20 H20 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
N1 Cu1 O1 89.49(7) . . ?
N1 Cu1 N3 165.07(8) . . ?
N1 Cu1 N2 83.31(8) . . ?
N3 Cu1 O1 91.09(7) . . ?
N4 Cu1 O1 96.97(7) . . ?
N4 Cu1 N1 94.44(8) . . ?
N4 Cu1 N3 100.29(8) . . ?
N4 Cu1 N2 172.16(8) . . ?
N2 Cu1 O1 90.53(7) . . ?
N2 Cu1 N3 81.77(8) . . ?
O6 Cl00 O7 110.35(12) . . ?
O6 Cl00 O9 110.13(12) . . ?
O6 Cl00 O8 109.21(11) . . ?
O7 Cl00 O9 109.88(12) . . ?
O7 Cl00 O8 108.52(12) . . ?
O9 Cl00 O8 108.71(12) . . ?
O4 Cl03 O2 109.85(14) . . ?
O4 Cl03 O5 109.34(15) . . ?
O3 Cl03 O4 112.20(15) . . ?
O3 Cl03 O2 108.30(14) . . ?
O3 Cl03 O5 109.77(17) . . ?
O5 Cl03 O2 107.26(18) . . ?
Cu1 O1 H1 129.8(14) . . ?
C23 O1 Cu1 110.76(13) . . ?
C23 O1 H1 106.7(14) . . ?
C1 N1 Cu1 126.95(16) . . ?
C1 N1 C5 119.1(2) . . ?
C5 N1 Cu1 113.72(16) . . ?
C8 N3 Cu1 111.10(16) . . ?
C8 N3 C12 119.0(2) . . ?
C12 N3 Cu1 129.61(16) . . ?
C24 N4 Cu1 176.6(2) . . ?
C7 N2 Cu1 104.68(14) . . ?
C7 N2 C17 108.50(19) . . ?
C6 N2 Cu1 107.79(14) . . ?
C6 N2 C7 112.84(18) . . ?
C6 N2 C17 111.94(18) . . ?
C17 N2 Cu1 110.86(14) . . ?
N3 C8 C7 116.4(2) . . ?
N3 C8 C9 123.5(2) . . ?
C9 C8 C7 120.0(2) . . ?
C16 C11 C12 118.8(2) . . ?
C10 C11 C16 122.7(2) . . ?
C10 C11 C12 118.5(2) . . ?
N2 C7 C8 109.57(19) . . ?
N2 C7 H7A 109.8 . . ?
N2 C7 H7B 109.8 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.7(2) . . ?
C15 C16 H16 119.7 . . ?
N1 C1 H1A 118.8 . . ?
N1 C1 C2 122.3(2) . . ?
C2 C1 H1A 118.8 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.4(2) . . ?
C10 C9 H9 120.8 . . ?
O1 C23 C22 122.3(2) . . ?
O1 C23 C18 116.4(2) . . ?
C22 C23 C18 121.3(2) . . ?
N1 C5 C6 115.3(2) . . ?
N1 C5 C4 121.3(2) . . ?
C4 C5 C6 123.3(2) . . ?
N4 C24 C25 178.0(3) . . ?
C23 C22 H22 120.5 . . ?
C23 C22 C21 119.0(2) . . ?
C21 C22 H22 120.5 . . ?
C23 C18 C17 120.5(2) . . ?
C23 C18 C19 118.6(2) . . ?
C19 C18 C17 120.9(2) . . ?
N2 C6 C5 110.34(18) . . ?
N2 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N2 C17 C18 113.9(2) . . ?
N2 C17 H17A 108.8 . . ?
N2 C17 H17B 108.8 . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10 119.9 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C14 C13 C12 120.1(2) . . ?
N3 C12 C11 120.1(2) . . ?
N3 C12 C13 120.3(2) . . ?
C13 C12 C11 119.6(2) . . ?
C16 C15 H15 119.9 . . ?
C16 C15 C14 120.2(2) . . ?
C14 C15 H15 119.9 . . ?
C22 C21 H21 119.6 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.6 . . ?
C13 C14 C15 120.6(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.7(2) . . ?
C3 C2 H2 120.7 . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.5(2) . . ?
C3 C4 H4 120.2 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 H3 120.5 . . ?
N5 C26 C27 177.9(3) . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_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_31deca
_database_code_depnum_ccdc_archive 'CCDC 1978709'
loop_
_audit_author_name
_audit_author_address
'Himanshu Arora'
;G D Goenka University
India
;
_audit_update_record             
;
2020-01-18 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;
_audit_creation_date             2019-01-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C23 H20 Cu N3 O), 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C48 H43 Cl2 Cu2 N7 O10'
_chemical_formula_weight         1075.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.0585(8)
_cell_length_b                   13.6007(7)
_cell_length_c                   22.7597(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.915(2)
_cell_angle_gamma                90
_cell_volume                     4591.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.287
_cell_measurement_theta_min      2.354
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1584 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.7750.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'NOT MEASURED'
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            73029
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.287
_diffrn_reflns_theta_min         2.354
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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                8968
_reflns_number_total             11361
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         11361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.064
_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)+(0.0392P)²+7.6559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1119
_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:
 C7(H00A,H00B), C29(H01G,H01J), C30(H01L,H01M), C6(H01A,H01B), C14(H01C,H01D),
 C37(H01P,H01Q)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H00J), C12(H00P), C0AA(H00R), C22(H00S), C10(H00U), C21(H00X), C11(H00Y),
 C34(H00Z), C2(H011), C32(H015), C45(H018), C20(H01E), C35(H01N), C3(H01F),
 C33(H01R), C4(H01H), C16(H01I), C24(H01S), C19(H01K), C39(H01T), C44(H01U),
 C25(H01V), C17(H01O), C26(H01W), C27(H01X), C40(H01Y), C43(H01Z), C42(H01)
2.c Idealised Me refined as rotating group:
 C47(H0AA,H,HA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.56393(2) 0.58728(2) 0.52064(2) 0.01436(8) Uani 1 1 d . . . . .
Cu2 Cu 0.43971(2) 0.51626(2) 0.93851(2) 0.01772(8) Uani 1 1 d . . . . .
Cl1 Cl 0.40800(5) 0.13374(5) 0.35745(3) 0.02274(14) Uani 1 1 d . . . . .
Cl2 Cl 0.27257(5) 0.78198(6) 0.81090(3) 0.03137(17) Uani 1 1 d . . . . .
O1 O 0.44036(12) 0.55099(14) 0.52193(8) 0.0165(4) Uani 1 1 d . . . . .
O2 O 0.47388(13) 0.58745(14) 1.01213(8) 0.0202(4) Uani 1 1 d . . . . .
N1 N 0.46831(14) 0.29351(16) 0.53107(9) 0.0165(4) Uani 1 1 d . . . . .
O4 O 0.34916(16) 0.20828(16) 0.32829(10) 0.0333(5) Uani 1 1 d . . . . .
O5 O 0.43820(15) 0.16164(17) 0.41883(9) 0.0319(5) Uani 1 1 d . . . . .
N2 N 0.31240(14) 0.38468(16) 0.49646(9) 0.0159(4) Uani 1 1 d . . . . .
O6 O 0.36104(16) 0.04177(16) 0.35533(10) 0.0359(5) Uani 1 1 d . . . . .
N6 N 0.49379(15) 0.41858(17) 1.12476(10) 0.0197(5) Uani 1 1 d . . . . .
N3 N 0.36103(15) 0.43706(16) 0.39341(9) 0.0169(4) Uani 1 1 d . . . . .
N4 N 0.68812(16) 0.50125(17) 1.04810(10) 0.0207(5) Uani 1 1 d . . . . .
N5 N 0.59838(15) 0.57976(17) 1.12778(10) 0.0200(5) Uani 1 1 d . . . . .
O3 O 0.48480(16) 0.1232(2) 0.32838(11) 0.0482(7) Uani 1 1 d . . . . .
O10 O 0.27753(19) 0.68880(19) 0.84042(13) 0.0501(7) Uani 1 1 d . . . . .
C13 C 0.38582(17) 0.58038(19) 0.55964(11) 0.0156(5) Uani 1 1 d . . . . .
C9 C 0.24384(19) 0.5686(2) 0.59452(12) 0.0216(6) Uani 1 1 d . . . . .
H00J H 0.186377 0.541780 0.591267 0.026 Uiso 1 1 calc R . . . .
O7 O 0.18274(19) 0.8177(3) 0.80219(14) 0.0669(9) Uani 1 1 d . . . . .
C8 C 0.29796(17) 0.54169(19) 0.55327(11) 0.0172(5) Uani 1 1 d . . . . .
O9 O 0.3272(2) 0.8499(2) 0.85016(11) 0.0572(8) Uani 1 1 d . . . . .
C5 C 0.40374(18) 0.2633(2) 0.56076(11) 0.0182(5) Uani 1 1 d . . . . .
C31 C 0.50254(18) 0.7212(2) 1.08008(12) 0.0196(5) Uani 1 1 d . . . . .
C12 C 0.41461(18) 0.64797(19) 0.60487(11) 0.0183(5) Uani 1 1 d . . . . .
H00P H 0.471937 0.675246 0.608549 0.022 Uiso 1 1 calc R . . . .
C7 C 0.26007(17) 0.47749(19) 0.50154(12) 0.0183(5) Uani 1 1 d . . . . .
H00A H 0.257641 0.515025 0.465061 0.022 Uiso 1 1 calc R . . . .
H00B H 0.198727 0.459975 0.504964 0.022 Uiso 1 1 calc R . . . .
C0AA C 0.54806(19) 0.2460(2) 0.54000(12) 0.0218(6) Uani 1 1 d . . . . .
H00R H 0.592718 0.266269 0.519107 0.026 Uiso 1 1 calc R . . . .
C22 C 0.45304(18) 0.5562(2) 0.35379(11) 0.0191(5) Uani 1 1 d . . . . .
H00S H 0.497001 0.550134 0.387698 0.023 Uiso 1 1 calc R . . . .
C23 C 0.37510(18) 0.49828(19) 0.34755(11) 0.0178(5) Uani 1 1 d . . . . .
C10 C 0.2734(2) 0.6339(2) 0.64005(12) 0.0238(6) Uani 1 1 d . . . . .
H00U H 0.236554 0.650242 0.667457 0.029 Uiso 1 1 calc R . . . .
O8 O 0.3054(2) 0.7787(2) 0.75640(12) 0.0638(9) Uani 1 1 d . . . . .
C36 C 0.47276(18) 0.6850(2) 1.02227(12) 0.0195(5) Uani 1 1 d . . . . .
C21 C 0.4648(2) 0.6221(2) 0.30999(12) 0.0234(6) Uani 1 1 d . . . . .
H00X H 0.516634 0.660386 0.314474 0.028 Uiso 1 1 calc R . . . .
C11 C 0.35838(19) 0.6750(2) 0.64453(12) 0.0225(6) Uani 1 1 d . . . . .
H00Y H 0.377959 0.720855 0.674238 0.027 Uiso 1 1 calc R . . . .
C34 C 0.44721(19) 0.8509(2) 0.98596(13) 0.0245(6) Uani 1 1 d . . . . .
H00Z H 0.428465 0.894071 0.954569 0.029 Uiso 1 1 calc R . . . .
C29 C 0.68377(19) 0.6295(2) 1.12092(13) 0.0244(6) Uani 1 1 d . . . . .
H01G H 0.720428 0.639153 1.159911 0.029 Uiso 1 1 calc R . . . .
H01J H 0.670328 0.693577 1.102892 0.029 Uiso 1 1 calc R . . . .
C2 C 0.5655(2) 0.1683(2) 0.57907(12) 0.0258(6) Uani 1 1 d . . . . .
H011 H 0.621155 0.136896 0.584689 0.031 Uiso 1 1 calc R . . . .
C15 C 0.28419(18) 0.3871(2) 0.38794(11) 0.0185(5) Uani 1 1 d . . . . .
C46 C 0.42289(19) 0.3532(2) 1.12035(12) 0.0222(6) Uani 1 1 d . . . . .
C30 C 0.52586(19) 0.6532(2) 1.13293(12) 0.0213(6) Uani 1 1 d . . . . .
H01L H 0.544866 0.692622 1.168368 0.026 Uiso 1 1 calc R . . . .
H01M H 0.471846 0.617932 1.138334 0.026 Uiso 1 1 calc R . . . .
C32 C 0.50590(19) 0.8225(2) 1.08890(13) 0.0246(6) Uani 1 1 d . . . . .
H015 H 0.526775 0.847070 1.126890 0.030 Uiso 1 1 calc R . . . .
C28 C 0.73572(19) 0.5695(2) 1.08259(12) 0.0224(6) Uani 1 1 d . . . . .
C6 C 0.31830(18) 0.3234(2) 0.55062(11) 0.0186(5) Uani 1 1 d . . . . .
H01A H 0.266638 0.279726 0.546487 0.022 Uiso 1 1 calc R . . . .
H01B H 0.316855 0.365322 0.584903 0.022 Uiso 1 1 calc R . . . .
C45 C 0.37393(19) 0.3277(2) 1.06392(13) 0.0239(6) Uani 1 1 d . . . . .
H018 H 0.388266 0.356654 1.029747 0.029 Uiso 1 1 calc R . . . .
C38 C 0.5356(2) 0.4446(2) 1.17860(12) 0.0227(6) Uani 1 1 d . . . . .
C18 C 0.30876(19) 0.5063(2) 0.29494(12) 0.0226(6) Uani 1 1 d . . . . .
C14 C 0.27091(17) 0.3293(2) 0.44212(11) 0.0185(5) Uani 1 1 d . . . . .
H01C H 0.207068 0.319782 0.442118 0.022 Uiso 1 1 calc R . . . .
H01D H 0.299043 0.265212 0.441673 0.022 Uiso 1 1 calc R . . . .
C20 C 0.3986(2) 0.6320(2) 0.25821(12) 0.0278(6) Uani 1 1 d . . . . .
H01E H 0.406510 0.677978 0.229321 0.033 Uiso 1 1 calc R . . . .
C35 C 0.44327(18) 0.7507(2) 0.97592(12) 0.0224(6) Uani 1 1 d . . . . .
H01N H 0.420791 0.726835 0.937977 0.027 Uiso 1 1 calc R . . . .
C37 C 0.6127(2) 0.5152(2) 1.18135(12) 0.0248(6) Uani 1 1 d . . . . .
H01P H 0.617436 0.555045 1.217093 0.030 Uiso 1 1 calc R . . . .
H01Q H 0.668617 0.478938 1.183115 0.030 Uiso 1 1 calc R . . . .
C3 C 0.4988(2) 0.1378(2) 0.60981(12) 0.0275(6) Uani 1 1 d . . . . .
H01F H 0.509162 0.085749 0.636614 0.033 Uiso 1 1 calc R . . . .
C33 C 0.47884(19) 0.8875(2) 1.04235(14) 0.0268(6) Uani 1 1 d . . . . .
H01R H 0.481927 0.954959 1.048992 0.032 Uiso 1 1 calc R . . . .
C4 C 0.4165(2) 0.1856(2) 0.60023(12) 0.0234(6) Uani 1 1 d . . . . .
H01H H 0.370565 0.165689 0.620092 0.028 Uiso 1 1 calc R . . . .
C16 C 0.21726(19) 0.3903(2) 0.33663(12) 0.0242(6) Uani 1 1 d . . . . .
H01I H 0.164970 0.353090 0.334395 0.029 Uiso 1 1 calc R . . . .
C24 C 0.7274(2) 0.4527(2) 1.00778(13) 0.0246(6) Uani 1 1 d . . . . .
H01S H 0.694333 0.405533 0.983804 0.029 Uiso 1 1 calc R . . . .
C19 C 0.3237(2) 0.5747(2) 0.25035(12) 0.0287(7) Uani 1 1 d . . . . .
H01K H 0.281602 0.580288 0.215447 0.034 Uiso 1 1 calc R . . . .
C39 C 0.5124(2) 0.4072(2) 1.23148(13) 0.0296(7) Uani 1 1 d . . . . .
H01T H 0.542750 0.428462 1.268363 0.035 Uiso 1 1 calc R . . . .
C44 C 0.3053(2) 0.2604(2) 1.05915(15) 0.0319(7) Uani 1 1 d . . . . .
H01U H 0.273935 0.243319 1.021689 0.038 Uiso 1 1 calc R . . . .
C25 C 0.8147(2) 0.4707(2) 1.00092(14) 0.0300(7) Uani 1 1 d . . . . .
H01V H 0.840015 0.437442 0.972134 0.036 Uiso 1 1 calc R . . . .
C17 C 0.2303(2) 0.4488(2) 0.29015(13) 0.0272(6) Uani 1 1 d . . . . .
H01O H 0.187414 0.450693 0.255466 0.033 Uiso 1 1 calc R . . . .
C41 C 0.3981(2) 0.3107(2) 1.17227(13) 0.0288(6) Uani 1 1 d . . . . .
C26 C 0.8644(2) 0.5395(2) 1.03785(14) 0.0292(7) Uani 1 1 d . . . . .
H01W H 0.924110 0.551814 1.034631 0.035 Uiso 1 1 calc R . . . .
C27 C 0.8252(2) 0.5890(2) 1.07895(13) 0.0269(6) Uani 1 1 d . . . . .
H01X H 0.857962 0.635033 1.104100 0.032 Uiso 1 1 calc R . . . .
C40 C 0.4456(2) 0.3401(2) 1.22821(13) 0.0328(7) Uani 1 1 d . . . . .
H01Y H 0.431039 0.313253 1.262928 0.039 Uiso 1 1 calc R . . . .
N7 N 0.4958(2) -0.1397(3) 0.23788(14) 0.0524(9) Uani 1 1 d . . . . .
C43 C 0.2818(2) 0.2166(3) 1.11081(16) 0.0379(8) Uani 1 1 d . . . . .
H01Z H 0.235550 0.170445 1.107085 0.046 Uiso 1 1 calc R . . . .
C42 C 0.3262(2) 0.2416(3) 1.16545(15) 0.0372(8) Uani 1 1 d . . . . .
H01 H 0.309511 0.213282 1.199103 0.045 Uiso 1 1 calc R . . . .
C48 C 0.5499(3) -0.0817(3) 0.24669(15) 0.0413(8) Uani 1 1 d . . . . .
C47 C 0.6202(3) -0.0086(3) 0.2582(2) 0.0594(12) Uani 1 1 d . . . . .
H0AA H 0.636221 0.012471 0.221176 0.089 Uiso 1 1 calc GR . . . .
H H 0.672044 -0.036255 0.283149 0.089 Uiso 1 1 calc GR . . . .
HA H 0.598912 0.046783 0.278022 0.089 Uiso 1 1 calc GR . . . .


_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 1.9302(18) . ?
Cu1 O1 2.1113(18) 3_666 ?
Cu1 N1 2.013(2) 3_666 ?
Cu1 N2 2.004(2) 3_666 ?
Cu1 N3 2.110(2) 3_666 ?
Cu2 O2 1.9270(18) . ?
Cu2 O2 2.1074(19) 3_667 ?
Cu2 N6 2.088(2) 3_667 ?
Cu2 N4 2.014(2) 3_667 ?
Cu2 N5 2.003(2) 3_667 ?
Cl1 O4 1.432(2) . ?
Cl1 O5 1.443(2) . ?
Cl1 O6 1.434(2) . ?
Cl1 O3 1.435(2) . ?
Cl2 O10 1.430(3) . ?
Cl2 O7 1.419(3) . ?
Cl2 O9 1.440(3) . ?
Cl2 O8 1.413(2) . ?
O1 C13 1.347(3) . ?
O2 C36 1.348(3) . ?
N1 C5 1.341(3) . ?
N1 C0AA 1.348(3) . ?
N2 C7 1.503(3) . ?
N2 C6 1.478(3) . ?
N2 C14 1.490(3) . ?
N6 C46 1.380(4) . ?
N6 C38 1.326(4) . ?
N3 C23 1.380(3) . ?
N3 C15 1.329(3) . ?
N4 C28 1.341(4) . ?
N4 C24 1.347(4) . ?
N5 C29 1.485(4) . ?
N5 C30 1.499(3) . ?
N5 C37 1.488(3) . ?
C13 C8 1.408(4) . ?
C13 C12 1.392(4) . ?
C9 C8 1.394(4) . ?
C9 C10 1.380(4) . ?
C8 C7 1.498(4) . ?
C5 C6 1.508(4) . ?
C5 C4 1.379(4) . ?
C31 C36 1.404(4) . ?
C31 C30 1.510(4) . ?
C31 C32 1.392(4) . ?
C12 C11 1.389(4) . ?
C0AA C2 1.376(4) . ?
C22 C23 1.401(4) . ?
C22 C21 1.374(4) . ?
C23 C18 1.425(4) . ?
C10 C11 1.384(4) . ?
C36 C35 1.395(4) . ?
C21 C20 1.412(4) . ?
C34 C35 1.382(4) . ?
C34 C33 1.382(4) . ?
C29 C28 1.508(4) . ?
C2 C3 1.383(4) . ?
C15 C14 1.505(4) . ?
C15 C16 1.406(4) . ?
C46 C45 1.410(4) . ?
C46 C41 1.422(4) . ?
C32 C33 1.386(4) . ?
C28 C27 1.390(4) . ?
C45 C44 1.371(4) . ?
C38 C37 1.500(4) . ?
C38 C39 1.405(4) . ?
C18 C19 1.423(4) . ?
C18 C17 1.405(4) . ?
C20 C19 1.358(5) . ?
C3 C4 1.383(4) . ?
C16 C17 1.365(4) . ?
C24 C25 1.371(4) . ?
C39 C40 1.352(5) . ?
C44 C43 1.416(4) . ?
C25 C26 1.388(4) . ?
C41 C40 1.406(4) . ?
C41 C42 1.422(5) . ?
C26 C27 1.366(4) . ?
N7 C48 1.127(5) . ?
C43 C42 1.350(5) . ?
C48 C47 1.443(6) . ?

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 O1 79.97(8) . 3_666 ?
O1 Cu1 N1 94.52(8) . 3_666 ?
O1 Cu1 N2 169.20(8) . 3_666 ?
O1 Cu1 N3 108.03(8) . 3_666 ?
N1 Cu1 O1 117.64(8) 3_666 3_666 ?
N1 Cu1 N3 134.83(9) 3_666 3_666 ?
N2 Cu1 O1 92.09(8) 3_666 3_666 ?
N2 Cu1 N1 82.64(9) 3_666 3_666 ?
N2 Cu1 N3 80.95(9) 3_666 3_666 ?
N3 Cu1 O1 104.76(8) 3_666 3_666 ?
O2 Cu2 O2 79.91(8) . 3_667 ?
O2 Cu2 N6 107.37(9) . 3_667 ?
O2 Cu2 N4 92.69(9) . 3_667 ?
O2 Cu2 N5 168.96(9) . 3_667 ?
N6 Cu2 O2 109.05(8) 3_667 3_667 ?
N4 Cu2 O2 111.02(9) 3_667 3_667 ?
N4 Cu2 N6 137.65(9) 3_667 3_667 ?
N5 Cu2 O2 92.04(8) 3_667 3_667 ?
N5 Cu2 N6 82.32(9) 3_667 3_667 ?
N5 Cu2 N4 83.09(9) 3_667 3_667 ?
O4 Cl1 O5 109.21(14) . . ?
O4 Cl1 O6 109.87(14) . . ?
O4 Cl1 O3 109.91(15) . . ?
O6 Cl1 O5 109.47(14) . . ?
O6 Cl1 O3 109.22(16) . . ?
O3 Cl1 O5 109.14(14) . . ?
O10 Cl2 O9 107.37(17) . . ?
O7 Cl2 O10 109.89(18) . . ?
O7 Cl2 O9 107.2(2) . . ?
O8 Cl2 O10 112.74(19) . . ?
O8 Cl2 O7 111.0(2) . . ?
O8 Cl2 O9 108.40(18) . . ?
Cu1 O1 Cu1 100.03(8) . 3_666 ?
C13 O1 Cu1 128.98(16) . . ?
C13 O1 Cu1 125.66(16) . 3_666 ?
Cu2 O2 Cu2 100.09(8) . 3_667 ?
C36 O2 Cu2 126.34(16) . 3_667 ?
C36 O2 Cu2 129.38(17) . . ?
C5 N1 Cu1 114.76(17) . 3_666 ?
C5 N1 C0AA 118.8(2) . . ?
C0AA N1 Cu1 126.40(18) . 3_666 ?
C7 N2 Cu1 111.86(16) . 3_666 ?
C6 N2 Cu1 110.18(15) . 3_666 ?
C6 N2 C7 111.5(2) . . ?
C6 N2 C14 111.3(2) . . ?
C14 N2 Cu1 101.88(15) . 3_666 ?
C14 N2 C7 109.74(19) . . ?
C46 N6 Cu2 132.88(18) . 3_667 ?
C38 N6 Cu2 108.42(18) . 3_667 ?
C38 N6 C46 118.6(2) . . ?
C23 N3 Cu1 131.96(18) . 3_666 ?
C15 N3 Cu1 108.99(17) . 3_666 ?
C15 N3 C23 118.8(2) . . ?
C28 N4 Cu2 114.94(18) . 3_667 ?
C28 N4 C24 119.0(2) . . ?
C24 N4 Cu2 126.1(2) . 3_667 ?
C29 N5 Cu2 111.01(16) . 3_667 ?
C29 N5 C30 111.1(2) . . ?
C29 N5 C37 110.4(2) . . ?
C30 N5 Cu2 112.03(16) . 3_667 ?
C37 N5 Cu2 102.40(16) . 3_667 ?
C37 N5 C30 109.5(2) . . ?
O1 C13 C8 119.3(2) . . ?
O1 C13 C12 121.4(2) . . ?
C12 C13 C8 119.4(2) . . ?
C10 C9 C8 121.6(3) . . ?
C13 C8 C7 121.5(2) . . ?
C9 C8 C13 118.7(2) . . ?
C9 C8 C7 119.6(2) . . ?
N1 C5 C6 115.5(2) . . ?
N1 C5 C4 122.1(3) . . ?
C4 C5 C6 122.3(2) . . ?
C36 C31 C30 121.7(2) . . ?
C32 C31 C36 118.7(3) . . ?
C32 C31 C30 119.6(2) . . ?
C11 C12 C13 120.5(3) . . ?
C8 C7 N2 114.6(2) . . ?
N1 C0AA C2 122.1(3) . . ?
C21 C22 C23 120.2(2) . . ?
N3 C23 C22 119.9(2) . . ?
N3 C23 C18 120.3(2) . . ?
C22 C23 C18 119.7(2) . . ?
C9 C10 C11 119.3(3) . . ?
O2 C36 C31 119.6(2) . . ?
O2 C36 C35 120.8(2) . . ?
C35 C36 C31 119.6(3) . . ?
C22 C21 C20 120.5(3) . . ?
C10 C11 C12 120.3(3) . . ?
C35 C34 C33 120.4(3) . . ?
N5 C29 C28 111.1(2) . . ?
C0AA C2 C3 118.9(3) . . ?
N3 C15 C14 115.3(2) . . ?
N3 C15 C16 123.4(3) . . ?
C16 C15 C14 121.3(2) . . ?
N6 C46 C45 120.1(2) . . ?
N6 C46 C41 120.8(3) . . ?
C45 C46 C41 119.1(3) . . ?
N5 C30 C31 114.7(2) . . ?
C33 C32 C31 121.5(3) . . ?
N4 C28 C29 115.8(2) . . ?
N4 C28 C27 121.5(3) . . ?
C27 C28 C29 122.5(3) . . ?
N2 C6 C5 111.1(2) . . ?
C44 C45 C46 120.4(3) . . ?
N6 C38 C37 116.8(2) . . ?
N6 C38 C39 123.1(3) . . ?
C39 C38 C37 120.1(3) . . ?
C19 C18 C23 118.4(3) . . ?
C17 C18 C23 118.8(3) . . ?
C17 C18 C19 122.8(3) . . ?
N2 C14 C15 108.7(2) . . ?
C19 C20 C21 120.4(3) . . ?
C34 C35 C36 120.5(3) . . ?
N5 C37 C38 109.9(2) . . ?
C2 C3 C4 119.2(3) . . ?
C34 C33 C32 119.3(3) . . ?
C5 C4 C3 119.0(3) . . ?
C17 C16 C15 118.9(3) . . ?
N4 C24 C25 122.2(3) . . ?
C20 C19 C18 120.7(3) . . ?
C40 C39 C38 119.4(3) . . ?
C45 C44 C43 120.5(3) . . ?
C24 C25 C26 118.6(3) . . ?
C16 C17 C18 119.7(3) . . ?
C46 C41 C42 118.8(3) . . ?
C40 C41 C46 118.2(3) . . ?
C40 C41 C42 123.1(3) . . ?
C27 C26 C25 119.7(3) . . ?
C26 C27 C28 118.9(3) . . ?
C39 C40 C41 119.9(3) . . ?
C42 C43 C44 120.2(3) . . ?
C43 C42 C41 121.0(3) . . ?
N7 C48 C47 179.2(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_11marb
_database_code_depnum_ccdc_archive 'CCDC 1978708'
loop_
_audit_author_name
_audit_author_address
'Himanshu Arora'
;G D Goenka University
India
;
_audit_update_record             
;
2020-01-18 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;
_audit_creation_date             2019-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H25 Cu N5 O, 2(Cl O4)'
_chemical_formula_sum            'C24 H25 Cl2 Cu N5 O9'
_chemical_formula_weight         661.93
_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                   17.5941(9)
_cell_length_b                   12.3401(7)
_cell_length_c                   12.9129(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.260(2)
_cell_angle_gamma                90
_cell_volume                     2758.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.882
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1067 before and 0.0619 after correction.
The Ratio of minimum to maximum transmission is 0.8643.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'NOT MEASURED'
_exptl_crystal_description       block
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32807
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_min         2.711
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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                5369
_reflns_number_total             6846
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         6846
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0113P)²+10.8595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1255
_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:
 C16(H16A,H16B), C9(H9A,H9B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C18(H18), C21(H21), C20(H20), C5(H5), C19(H19), C3(H3), C12(H12),
 C4(H4), C15(H15), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C24(H24A,H24B,H24C)
;
_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 0.23604(3) 0.37932(4) 0.37232(3) 0.01427(11) Uani 1 1 d . . . . .
Cl2 Cl 0.55980(5) 0.21257(7) 0.21644(7) 0.01874(19) Uani 1 1 d . . . . .
Cl1 Cl -0.02998(6) 0.19398(8) 0.37170(8) 0.0254(2) Uani 1 1 d . . . . .
O1 O 0.17850(17) 0.2796(2) 0.4990(2) 0.0180(6) Uani 1 1 d . . . . .
O9 O 0.64114(15) 0.1941(2) 0.2484(2) 0.0255(6) Uani 1 1 d . . . . .
O6 O 0.54613(17) 0.2857(3) 0.1283(2) 0.0323(7) Uani 1 1 d . . . . .
O7 O 0.52807(18) 0.2569(3) 0.3020(2) 0.0345(8) Uani 1 1 d . . . . .
N1 N 0.27001(17) 0.2359(2) 0.3338(2) 0.0142(6) Uani 1 1 d . . . . .
O4 O 0.04377(17) 0.1655(3) 0.4351(2) 0.0346(8) Uani 1 1 d . . . . .
N3 N 0.34083(16) 0.3799(3) 0.4700(2) 0.0138(6) Uani 1 1 d . . . . .
O8 O 0.52128(16) 0.1112(2) 0.1843(2) 0.0308(7) Uani 1 1 d . . . . .
O5 O -0.08822(17) 0.1291(3) 0.4053(3) 0.0383(8) Uani 1 1 d . . . . .
N4 N 0.23675(19) 0.5335(3) 0.4156(2) 0.0217(7) Uani 1 1 d . . . . .
O3 O -0.0248(2) 0.1702(3) 0.2638(3) 0.0426(9) Uani 1 1 d . . . . .
N2 N 0.35972(18) 0.1083(3) 0.3665(2) 0.0197(7) Uani 1 1 d . . . . .
N5 N 0.13173(18) 0.3850(3) 0.2844(2) 0.0192(7) Uani 1 1 d . . . . .
O2 O -0.0434(2) 0.3056(3) 0.3837(3) 0.0519(10) Uani 1 1 d . . . . .
C8 C 0.3418(2) 0.2132(3) 0.3783(3) 0.0159(7) Uani 1 1 d . . . . .
C16 C 0.3273(2) 0.3520(3) 0.5791(3) 0.0137(7) Uani 1 1 d . . . . .
H16A H 0.374597 0.365400 0.628819 0.016 Uiso 1 1 calc R . . . .
H16B H 0.287999 0.400117 0.596958 0.016 Uiso 1 1 calc R . . . .
C1 C 0.2380(2) 0.1390(3) 0.2901(3) 0.0164(7) Uani 1 1 d . . . . .
C9 C 0.3928(2) 0.2996(3) 0.4328(3) 0.0180(8) Uani 1 1 d . . . . .
H9A H 0.428512 0.269653 0.491727 0.022 Uiso 1 1 calc R . . . .
H9B H 0.422176 0.333269 0.384678 0.022 Uiso 1 1 calc R . . . .
C17 C 0.3027(2) 0.2373(3) 0.5916(3) 0.0151(7) Uani 1 1 d . . . . .
C23 C 0.0726(2) 0.3956(3) 0.2331(3) 0.0180(8) Uani 1 1 d . . . . .
C2 C 0.1653(2) 0.1152(3) 0.2320(3) 0.0211(8) Uani 1 1 d . . . . .
H2 H 0.127033 0.167792 0.217717 0.025 Uiso 1 1 calc R . . . .
C18 C 0.3539(2) 0.1625(3) 0.6459(3) 0.0171(7) Uani 1 1 d . . . . .
H18 H 0.404603 0.183328 0.671111 0.021 Uiso 1 1 calc R . . . .
C10 C 0.3713(2) 0.4916(3) 0.4702(3) 0.0188(8) Uani 1 1 d . . . . .
H10A H 0.396766 0.501814 0.410255 0.023 Uiso 1 1 calc R . . . .
H10B H 0.408878 0.503751 0.533828 0.023 Uiso 1 1 calc R . . . .
C6 C 0.2943(2) 0.0583(3) 0.3107(3) 0.0189(8) Uani 1 1 d . . . . .
C22 C 0.2270(2) 0.2034(3) 0.5526(3) 0.0162(7) Uani 1 1 d . . . . .
C21 C 0.2039(2) 0.0974(3) 0.5680(3) 0.0184(8) Uani 1 1 d . . . . .
H21 H 0.153938 0.074977 0.540328 0.022 Uiso 1 1 calc R . . . .
C11 C 0.3061(2) 0.5705(3) 0.4650(3) 0.0191(8) Uani 1 1 d . . . . .
C20 C 0.2557(2) 0.0261(3) 0.6249(3) 0.0228(8) Uani 1 1 d . . . . .
H20 H 0.239794 -0.043765 0.637405 0.027 Uiso 1 1 calc R . . . .
C7 C 0.4324(2) 0.0545(3) 0.4088(3) 0.0274(9) Uani 1 1 d . . . . .
H7A H 0.453625 0.023043 0.352235 0.041 Uiso 1 1 calc GR . . . .
H7B H 0.423239 -0.001497 0.456795 0.041 Uiso 1 1 calc GR . . . .
H7C H 0.468100 0.106348 0.445328 0.041 Uiso 1 1 calc GR . . . .
C5 C 0.2814(3) -0.0482(3) 0.2765(3) 0.0270(9) Uani 1 1 d . . . . .
H5 H 0.319105 -0.101472 0.291732 0.032 Uiso 1 1 calc R . . . .
C19 C 0.3309(2) 0.0570(3) 0.6633(3) 0.0217(8) Uani 1 1 d . . . . .
H19 H 0.365674 0.007997 0.700333 0.026 Uiso 1 1 calc R . . . .
C3 C 0.1527(3) 0.0101(4) 0.1965(3) 0.0270(9) Uani 1 1 d . . . . .
H3 H 0.105074 -0.008017 0.156511 0.032 Uiso 1 1 calc R . . . .
C24 C -0.0020(2) 0.4067(4) 0.1654(3) 0.0281(10) Uani 1 1 d . . . . .
H24A H 0.005167 0.419715 0.094472 0.042 Uiso 1 1 calc GR . . . .
H24B H -0.029392 0.466514 0.189001 0.042 Uiso 1 1 calc GR . . . .
H24C H -0.031224 0.341369 0.167815 0.042 Uiso 1 1 calc GR . . . .
C12 C 0.3162(3) 0.6744(3) 0.5042(3) 0.0278(9) Uani 1 1 d . . . . .
H12 H 0.364313 0.697211 0.539512 0.033 Uiso 1 1 calc R . . . .
C4 C 0.2094(3) -0.0699(3) 0.2188(3) 0.0301(10) Uani 1 1 d . . . . .
H4 H 0.198139 -0.139870 0.194038 0.036 Uiso 1 1 calc R . . . .
C15 C 0.1762(3) 0.6014(4) 0.4044(4) 0.0344(11) Uani 1 1 d . . . . .
H15 H 0.127999 0.576504 0.371528 0.041 Uiso 1 1 calc R . . . .
C13 C 0.2538(3) 0.7440(4) 0.4901(4) 0.0382(12) Uani 1 1 d . . . . .
H13 H 0.259569 0.815071 0.514175 0.046 Uiso 1 1 calc R . . . .
C14 C 0.1831(3) 0.7068(4) 0.4401(4) 0.0438(13) Uani 1 1 d . . . . .
H14 H 0.140265 0.752331 0.430445 0.053 Uiso 1 1 calc R . . . .
H1 H 0.143(3) 0.259(4) 0.480(4) 0.031(16) 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 O1 2.410(3) . ?
Cu1 N1 1.960(3) . ?
Cu1 N3 2.040(3) . ?
Cu1 N4 1.983(3) . ?
Cu1 N5 1.980(3) . ?
Cl2 O9 1.435(3) . ?
Cl2 O6 1.439(3) . ?
Cl2 O7 1.432(3) . ?
Cl2 O8 1.448(3) . ?
Cl1 O4 1.449(3) . ?
Cl1 O5 1.427(3) . ?
Cl1 O3 1.442(3) . ?
Cl1 O2 1.411(4) . ?
O1 C22 1.371(4) . ?
N1 C8 1.321(5) . ?
N1 C1 1.397(5) . ?
N3 C16 1.510(4) . ?
N3 C9 1.485(5) . ?
N3 C10 1.479(5) . ?
N4 C11 1.351(5) . ?
N4 C15 1.343(5) . ?
N2 C8 1.347(5) . ?
N2 C6 1.388(5) . ?
N2 C7 1.458(5) . ?
N5 C23 1.137(5) . ?
C8 C9 1.487(5) . ?
C16 C17 1.497(5) . ?
C1 C2 1.394(5) . ?
C1 C6 1.397(5) . ?
C17 C18 1.389(5) . ?
C17 C22 1.401(5) . ?
C23 C24 1.448(5) . ?
C2 C3 1.381(6) . ?
C18 C19 1.394(6) . ?
C10 C11 1.497(5) . ?
C6 C5 1.393(6) . ?
C22 C21 1.395(5) . ?
C21 C20 1.381(5) . ?
C11 C12 1.379(5) . ?
C20 C19 1.380(6) . ?
C5 C4 1.377(6) . ?
C3 C4 1.395(6) . ?
C12 C13 1.380(7) . ?
C15 C14 1.377(6) . ?
C13 C14 1.376(7) . ?

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
N1 Cu1 O1 83.98(11) . . ?
N1 Cu1 N3 82.93(12) . . ?
N1 Cu1 N4 162.01(13) . . ?
N1 Cu1 N5 100.36(13) . . ?
N3 Cu1 O1 91.41(11) . . ?
N4 Cu1 O1 106.34(12) . . ?
N4 Cu1 N3 82.13(13) . . ?
N5 Cu1 O1 87.06(12) . . ?
N5 Cu1 N3 176.19(13) . . ?
N5 Cu1 N4 94.95(13) . . ?
O9 Cl2 O6 110.18(17) . . ?
O9 Cl2 O8 109.69(17) . . ?
O6 Cl2 O8 108.15(19) . . ?
O7 Cl2 O9 110.15(18) . . ?
O7 Cl2 O6 109.72(19) . . ?
O7 Cl2 O8 108.92(19) . . ?
O5 Cl1 O4 108.12(19) . . ?
O5 Cl1 O3 110.6(2) . . ?
O3 Cl1 O4 107.0(2) . . ?
O2 Cl1 O4 109.0(2) . . ?
O2 Cl1 O5 111.8(2) . . ?
O2 Cl1 O3 110.2(2) . . ?
C22 O1 Cu1 113.2(2) . . ?
C8 N1 Cu1 113.1(2) . . ?
C8 N1 C1 106.2(3) . . ?
C1 N1 Cu1 139.1(3) . . ?
C16 N3 Cu1 107.5(2) . . ?
C9 N3 Cu1 109.8(2) . . ?
C9 N3 C16 111.0(3) . . ?
C10 N3 Cu1 107.0(2) . . ?
C10 N3 C16 109.1(3) . . ?
C10 N3 C9 112.3(3) . . ?
C11 N4 Cu1 114.6(3) . . ?
C15 N4 Cu1 127.1(3) . . ?
C15 N4 C11 118.2(4) . . ?
C8 N2 C6 107.3(3) . . ?
C8 N2 C7 127.1(3) . . ?
C6 N2 C7 125.6(3) . . ?
C23 N5 Cu1 175.4(3) . . ?
N1 C8 N2 112.3(3) . . ?
N1 C8 C9 120.2(3) . . ?
N2 C8 C9 127.5(3) . . ?
C17 C16 N3 114.3(3) . . ?
C2 C1 N1 131.5(4) . . ?
C2 C1 C6 120.3(4) . . ?
C6 C1 N1 108.2(3) . . ?
N3 C9 C8 106.1(3) . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 C22 118.2(3) . . ?
C22 C17 C16 121.2(3) . . ?
N5 C23 C24 178.1(4) . . ?
C3 C2 C1 117.1(4) . . ?
C17 C18 C19 121.4(4) . . ?
N3 C10 C11 109.4(3) . . ?
N2 C6 C1 106.0(3) . . ?
N2 C6 C5 131.1(4) . . ?
C5 C6 C1 122.8(4) . . ?
O1 C22 C17 116.3(3) . . ?
O1 C22 C21 122.9(3) . . ?
C21 C22 C17 120.8(3) . . ?
C20 C21 C22 119.4(4) . . ?
N4 C11 C10 114.9(3) . . ?
N4 C11 C12 122.3(4) . . ?
C12 C11 C10 122.7(4) . . ?
C19 C20 C21 121.0(4) . . ?
C4 C5 C6 116.0(4) . . ?
C20 C19 C18 119.1(4) . . ?
C2 C3 C4 121.9(4) . . ?
C11 C12 C13 118.8(4) . . ?
C5 C4 C3 121.9(4) . . ?
N4 C15 C14 122.1(4) . . ?
C14 C13 C12 119.1(4) . . ?
C13 C14 C15 119.4(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_14janb_0m
_database_code_depnum_ccdc_archive 'CCDC 1978707'
_audit_update_record             
;
2020-01-20 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;
_audit_creation_date             2020-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H42 Cu2 N8 O2, 2(Cl O4), 2(C2 H3 N)'
_chemical_formula_sum            'C48 H48 Cl2 Cu2 N10 O10'
_chemical_formula_weight         1122.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.543(2)
_cell_length_b                   14.391(3)
_cell_length_c                   14.081(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.768(5)
_cell_angle_gamma                90
_cell_volume                     2406.6(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6579
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5503
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1393 before and 0.0741 after correction.
The Ratio of minimum to maximum transmission is 0.7380.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'NOT MEASURED'
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_av_unetI/netI     0.1017
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32693
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.365
_diffrn_reflns_theta_min         2.365
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3156
_reflns_number_total             5996
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.498
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5996
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1792
_refine_ls_R_factor_gt           0.0889
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0960P)²+14.1533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2026
_refine_ls_wR_factor_ref         0.2627
_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:
 C14(H14A,H14B), C7(H7A,H7B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C21(H21), C11(H11), C10(H10), C20(H20), C18(H18), C19(H19), C9(H9),
 C1(H1), C2(H2), C4(H4), C3(H3)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.42632(6) 0.48404(6) 0.56841(6) 0.0360(3) Uani 1 1 d . . . . .
Cl1 Cl 0.75792(14) 0.72882(14) 0.32651(15) 0.0485(5) Uani 1 1 d . . . . .
O1 O 0.4601(4) 0.4167(3) 0.4631(4) 0.0357(10) Uani 1 1 d . . . . .
N3 N 0.7302(4) 0.4808(4) 0.5050(4) 0.0341(12) Uani 1 1 d . . . . .
N4 N 0.8828(4) 0.4039(4) 0.5018(4) 0.0376(13) Uani 1 1 d . . . . .
O2 O 0.7609(4) 0.6594(4) 0.3998(4) 0.0582(16) Uani 1 1 d . . . . .
N2 N 0.5951(4) 0.4313(4) 0.3211(4) 0.0352(13) Uani 1 1 d . . . . .
O4 O 0.6528(5) 0.7744(4) 0.2943(5) 0.0634(16) Uani 1 1 d . . . . .
N1 N 0.4722(5) 0.5824(4) 0.3077(5) 0.0418(14) Uani 1 1 d . . . . .
O5 O 0.8466(5) 0.7926(5) 0.3649(5) 0.083(2) Uani 1 1 d . . . . .
O3 O 0.7711(6) 0.6839(4) 0.2380(6) 0.082(2) Uani 1 1 d . . . . .
C17 C 0.9163(6) 0.4576(5) 0.5884(5) 0.0377(16) Uani 1 1 d . . . . .
C15 C 0.7717(5) 0.4204(5) 0.4551(5) 0.0371(15) Uani 1 1 d . . . . .
C13 C 0.4599(5) 0.3260(5) 0.4437(5) 0.0353(15) Uani 1 1 d . . . . .
C12 C 0.4367(5) 0.2586(5) 0.5061(5) 0.0354(15) Uani 1 1 d . . . . .
H12 H 0.420178 0.277206 0.563031 0.042 Uiso 1 1 calc R . . . .
C22 C 0.8168(6) 0.5067(5) 0.5883(5) 0.0365(15) Uani 1 1 d . . . . .
C21 C 0.8212(6) 0.5693(5) 0.6624(5) 0.0420(17) Uani 1 1 d . . . . .
H21 H 0.757290 0.600866 0.664323 0.050 Uiso 1 1 calc R . . . .
C8 C 0.4843(5) 0.2973(5) 0.3563(5) 0.0378(16) Uani 1 1 d . . . . .
C11 C 0.4380(6) 0.1653(5) 0.4845(6) 0.0460(18) Uani 1 1 d . . . . .
H11 H 0.421292 0.121740 0.526403 0.055 Uiso 1 1 calc R . . . .
C10 C 0.4639(6) 0.1359(5) 0.4009(6) 0.0487(19) Uani 1 1 d . . . . .
H10 H 0.466858 0.072789 0.387528 0.058 Uiso 1 1 calc R . . . .
C16 C 0.9541(6) 0.3357(5) 0.4739(6) 0.0431(17) Uani 1 1 d . . . . .
H16A H 1.023604 0.364507 0.475238 0.065 Uiso 1 1 calc GR . . . .
H16B H 0.915900 0.312835 0.407572 0.065 Uiso 1 1 calc GR . . . .
H16C H 0.969607 0.284876 0.520570 0.065 Uiso 1 1 calc GR . . . .
C20 C 0.9261(6) 0.5839(5) 0.7351(6) 0.0456(18) Uani 1 1 d . . . . .
H20 H 0.932244 0.627469 0.785413 0.055 Uiso 1 1 calc R . . . .
C18 C 1.0182(6) 0.4722(5) 0.6625(5) 0.0412(16) Uani 1 1 d . . . . .
H18 H 1.082470 0.439864 0.662793 0.049 Uiso 1 1 calc R . . . .
C19 C 1.0213(6) 0.5351(5) 0.7343(6) 0.0465(18) Uani 1 1 d . . . . .
H19 H 1.089104 0.546086 0.784720 0.056 Uiso 1 1 calc R . . . .
C9 C 0.4857(6) 0.2022(5) 0.3366(6) 0.0462(18) Uani 1 1 d . . . . .
H9 H 0.501482 0.182479 0.279602 0.055 Uiso 1 1 calc R . . . .
C1 C 0.3834(5) 0.6401(5) 0.2986(6) 0.0438(18) Uani 1 1 d . . . . .
H1 H 0.360269 0.649740 0.354356 0.053 Uiso 1 1 calc R . . . .
C14 C 0.7034(5) 0.3783(5) 0.3593(5) 0.0394(16) Uani 1 1 d . . . . .
H14A H 0.688213 0.313569 0.369496 0.047 Uiso 1 1 calc R . . . .
H14B H 0.743694 0.381134 0.311025 0.047 Uiso 1 1 calc R . . . .
C7 C 0.4978(5) 0.3666(5) 0.2821(5) 0.0397(16) Uani 1 1 d . . . . .
H7A H 0.506285 0.333346 0.225079 0.048 Uiso 1 1 calc R . . . .
H7B H 0.429290 0.403083 0.258245 0.048 Uiso 1 1 calc R . . . .
C6 C 0.5988(6) 0.4990(5) 0.2432(5) 0.0422(17) Uani 1 1 d . . . . .
H6A H 0.592863 0.466659 0.181300 0.051 Uiso 1 1 calc R . . . .
H6B H 0.669900 0.532194 0.264658 0.051 Uiso 1 1 calc R . . . .
C5 C 0.5025(6) 0.5670(5) 0.2258(6) 0.0449(18) Uani 1 1 d . . . . .
C2 C 0.3268(6) 0.6843(6) 0.2112(6) 0.052(2) Uani 1 1 d . . . . .
H2 H 0.265234 0.721954 0.207109 0.062 Uiso 1 1 calc R . . . .
C4 C 0.4514(6) 0.6113(5) 0.1369(6) 0.0490(19) Uani 1 1 d . . . . .
H4 H 0.475988 0.600622 0.082182 0.059 Uiso 1 1 calc R . . . .
N5 N 0.7661(7) 0.2289(8) 0.5830(7) 0.086(3) Uani 1 1 d . . . . .
C3 C 0.3630(7) 0.6721(6) 0.1280(6) 0.056(2) Uani 1 1 d . . . . .
H3 H 0.328736 0.703873 0.068456 0.068 Uiso 1 1 calc R . . . .
C24 C 0.7572(9) 0.1605(9) 0.5481(11) 0.095(4) Uani 1 1 d . . . . .
C23 C 0.7535(15) 0.0774(10) 0.4904(15) 0.193(10) Uani 1 1 d . . . . .
H23A H 0.701865 0.086012 0.423857 0.289 Uiso 1 1 calc GR . . . .
H23B H 0.729039 0.026197 0.521827 0.289 Uiso 1 1 calc GR . . . .
H23C H 0.827266 0.064607 0.486810 0.289 Uiso 1 1 calc GR . . . .


_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 1.929(4) . ?
Cu1 O1 2.162(4) 3_666 ?
Cu1 N3 1.968(5) 3_666 ?
Cu1 N2 2.060(6) 3_666 ?
Cu1 N1 2.037(6) 3_666 ?
Cl1 O2 1.429(5) . ?
Cl1 O4 1.410(6) . ?
Cl1 O5 1.409(7) . ?
Cl1 O3 1.460(7) . ?
O1 C13 1.335(8) . ?
N3 C15 1.324(8) . ?
N3 C22 1.370(9) . ?
N4 C17 1.389(9) . ?
N4 C15 1.357(8) . ?
N4 C16 1.465(8) . ?
N2 C14 1.500(8) . ?
N2 C7 1.493(8) . ?
N2 C6 1.479(9) . ?
N1 C1 1.362(9) . ?
N1 C5 1.344(9) . ?
C17 C22 1.433(9) . ?
C17 C18 1.382(9) . ?
C15 C14 1.476(10) . ?
C13 C12 1.400(10) . ?
C13 C8 1.421(9) . ?
C12 C11 1.378(10) . ?
C22 C21 1.366(10) . ?
C21 C20 1.399(10) . ?
C8 C9 1.398(10) . ?
C8 C7 1.493(10) . ?
C11 C10 1.385(10) . ?
C10 C9 1.401(11) . ?
C20 C19 1.388(10) . ?
C18 C19 1.348(10) . ?
C1 C2 1.364(11) . ?
C6 C5 1.512(10) . ?
C5 C4 1.367(11) . ?
C2 C3 1.396(12) . ?
C4 C3 1.387(11) . ?
N5 C24 1.090(13) . ?
C24 C23 1.438(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 81.47(19) . 3_666 ?
O1 Cu1 N3 98.9(2) . 3_666 ?
O1 Cu1 N2 172.5(2) . 3_666 ?
O1 Cu1 N1 101.0(2) . 3_666 ?
N3 Cu1 O1 109.5(2) 3_666 3_666 ?
N3 Cu1 N2 83.9(2) 3_666 3_666 ?
N3 Cu1 N1 144.4(2) 3_666 3_666 ?
N2 Cu1 O1 91.09(19) 3_666 3_666 ?
N1 Cu1 O1 102.4(2) 3_666 3_666 ?
N1 Cu1 N2 80.1(2) 3_666 3_666 ?
O2 Cl1 O3 108.9(4) . . ?
O4 Cl1 O2 111.2(3) . . ?
O4 Cl1 O3 106.4(4) . . ?
O5 Cl1 O2 110.2(4) . . ?
O5 Cl1 O4 111.2(4) . . ?
O5 Cl1 O3 108.9(4) . . ?
Cu1 O1 Cu1 98.53(18) . 3_666 ?
C13 O1 Cu1 124.2(4) . 3_666 ?
C13 O1 Cu1 131.5(4) . . ?
C15 N3 Cu1 112.7(4) . 3_666 ?
C15 N3 C22 107.1(6) . . ?
C22 N3 Cu1 139.7(5) . 3_666 ?
C17 N4 C16 124.7(6) . . ?
C15 N4 C17 107.5(5) . . ?
C15 N4 C16 127.4(6) . . ?
C14 N2 Cu1 110.7(4) . 3_666 ?
C7 N2 Cu1 110.9(4) . 3_666 ?
C7 N2 C14 110.7(5) . . ?
C6 N2 Cu1 102.3(4) . 3_666 ?
C6 N2 C14 111.1(5) . . ?
C6 N2 C7 110.8(5) . . ?
C1 N1 Cu1 129.3(5) . 3_666 ?
C5 N1 Cu1 112.7(5) . 3_666 ?
C5 N1 C1 117.9(6) . . ?
N4 C17 C22 104.8(6) . . ?
C18 C17 N4 133.8(7) . . ?
C18 C17 C22 121.3(7) . . ?
N3 C15 N4 112.1(6) . . ?
N3 C15 C14 122.9(6) . . ?
N4 C15 C14 125.1(6) . . ?
O1 C13 C12 122.4(6) . . ?
O1 C13 C8 118.4(6) . . ?
C12 C13 C8 119.2(6) . . ?
C11 C12 C13 121.1(6) . . ?
N3 C22 C17 108.5(6) . . ?
C21 C22 N3 131.3(6) . . ?
C21 C22 C17 120.2(6) . . ?
C22 C21 C20 117.1(7) . . ?
C13 C8 C7 121.1(6) . . ?
C9 C8 C13 118.5(7) . . ?
C9 C8 C7 120.2(6) . . ?
C12 C11 C10 120.5(7) . . ?
C11 C10 C9 119.3(7) . . ?
C19 C20 C21 121.7(7) . . ?
C19 C18 C17 117.7(7) . . ?
C18 C19 C20 121.9(7) . . ?
C8 C9 C10 121.4(7) . . ?
N1 C1 C2 122.8(7) . . ?
C15 C14 N2 108.1(5) . . ?
N2 C7 C8 115.0(6) . . ?
N2 C6 C5 109.4(6) . . ?
N1 C5 C6 113.5(6) . . ?
N1 C5 C4 122.1(7) . . ?
C4 C5 C6 124.4(7) . . ?
C1 C2 C3 118.9(8) . . ?
C5 C4 C3 120.1(8) . . ?
C4 C3 C2 118.0(8) . . ?
N5 C24 C23 170.2(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
