# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2008383'
loop_
_audit_author_name
_audit_author_address
'Aurobinda Mohanty'
;Department of Chemistry, IIT Roorkee
India
;
_audit_update_record             
;
2020-06-06 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H38 Cu N6, Cl O4'
_chemical_formula_sum            'C48 H38 Cl Cu N6 O4'
_chemical_formula_weight         861.84

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'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   12.3221(3)
_cell_length_b                   18.2014(6)
_cell_length_c                   18.6062(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.754(3)
_cell_angle_gamma                90
_cell_volume                     4134.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11883
_cell_measurement_theta_min      3.5000
_cell_measurement_theta_max      26.7360

_exptl_crystal_description       none
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             1784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .23
_exptl_absorpt_coefficient_mu    0.646
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9853
_diffrn_reflns_number            61965
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.337
_diffrn_reflns_theta_max         29.539
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11564
_reflns_number_gt                7380
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+2.2437P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10504
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1241
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.59109(18) 0.16272(12) 0.49265(14) 0.0413(5) Uani 1 1 d . . . . .
C2 C 0.5106(2) 0.17550(15) 0.43455(16) 0.0563(7) Uani 1 1 d . . . . .
H014 H 0.526060 0.204616 0.396142 0.068 Uiso 1 1 calc R U . . .
C3 C 0.5670(2) 0.11732(15) 0.54819(16) 0.0561(7) Uani 1 1 d . . . . .
H00X H 0.620611 0.106911 0.586980 0.067 Uiso 1 1 calc R U . . .
C4 C 0.4629(3) 0.08730(17) 0.5461(2) 0.0752(9) Uani 1 1 d . . . . .
H01C H 0.446854 0.057123 0.583608 0.090 Uiso 1 1 calc R U . . .
C5 C 0.3842(3) 0.10214(19) 0.4890(2) 0.0834(11) Uani 1 1 d . . . . .
H01J H 0.314288 0.082617 0.488147 0.100 Uiso 1 1 calc R U . . .
C6 C 0.4073(2) 0.14530(17) 0.4332(2) 0.0763(10) Uani 1 1 d . . . . .
H01K H 0.353523 0.154483 0.394088 0.092 Uiso 1 1 calc R U . . .
C7 C 0.70153(17) 0.19548(12) 0.49544(12) 0.0371(5) Uani 1 1 d . . . . .
C8 C 0.79629(19) 0.15165(13) 0.52938(13) 0.0445(6) Uani 1 1 d . . . . .
C9 C 0.8093(2) 0.07974(15) 0.50911(17) 0.0595(7) Uani 1 1 d . . . . .
H015 H 0.758551 0.058233 0.473829 0.071 Uiso 1 1 calc R U . . .
C10 C 0.8979(3) 0.0397(2) 0.5412(2) 0.0811(11) Uani 1 1 d . . . . .
H01L H 0.906651 -0.008908 0.527667 0.097 Uiso 1 1 calc R U . . .
C11 C 0.9730(3) 0.0713(3) 0.5931(2) 0.0960(14) Uani 1 1 d . . . . .
H01N H 1.033393 0.044389 0.613809 0.115 Uiso 1 1 calc R U . . .
C12 C 0.9596(3) 0.1418(3) 0.61436(18) 0.0853(12) Uani 1 1 d . . . . .
H01O H 1.010557 0.162624 0.650023 0.102 Uiso 1 1 calc R U . . .
C13 C 0.8715(2) 0.18275(18) 0.58361(14) 0.0589(7) Uani 1 1 d . . . . .
H018 H 0.862090 0.230718 0.598868 0.071 Uiso 1 1 calc R U . . .
C14 C 0.88213(18) 0.24213(12) 0.42372(12) 0.0372(5) Uani 1 1 d . . . . .
C15 C 0.8409(2) 0.20981(13) 0.35905(14) 0.0491(6) Uani 1 1 d . . . . .
H00Q H 0.767963 0.216762 0.339928 0.059 Uiso 1 1 calc R U . . .
C16 C 0.9078(3) 0.16718(16) 0.32264(18) 0.0696(9) Uani 1 1 d . . . . .
H01D H 0.879927 0.145399 0.278798 0.084 Uiso 1 1 calc R U . . .
C17 C 1.0156(3) 0.15663(17) 0.3508(2) 0.0796(10) Uani 1 1 d . . . . .
H01M H 1.060687 0.127802 0.326080 0.096 Uiso 1 1 calc R U . . .
C18 C 1.0566(2) 0.18866(17) 0.4155(2) 0.0727(9) Uani 1 1 d . . . . .
H01H H 1.129536 0.181270 0.434466 0.087 Uiso 1 1 calc R U . . .
C19 C 0.99063(19) 0.23185(14) 0.45265(15) 0.0500(6) Uani 1 1 d . . . . .
H00S H 1.018660 0.253678 0.496438 0.060 Uiso 1 1 calc R U . . .
C20 C 0.81828(16) 0.36414(11) 0.45312(11) 0.0316(4) Uani 1 1 d . . . . .
C21 C 0.91135(18) 0.39753(13) 0.43220(13) 0.0442(5) Uani 1 1 d . . . . .
H00I H 0.970890 0.369342 0.422968 0.053 Uiso 1 1 calc R U . . .
C22 C 0.9133(2) 0.47219(14) 0.42555(14) 0.0492(6) Uani 1 1 d . . . . .
H00P H 0.973963 0.495315 0.410890 0.059 Uiso 1 1 calc R U . . .
C23 C 0.8252(2) 0.51312(14) 0.44063(14) 0.0519(6) Uani 1 1 d . . . . .
H00T H 0.825520 0.564075 0.437018 0.062 Uiso 1 1 calc R U . . .
C24 C 0.7378(2) 0.47692(13) 0.46095(14) 0.0484(6) Uani 1 1 d . . . . .
H00R H 0.678258 0.504609 0.471025 0.058 Uiso 1 1 calc R U . . .
C25 C 0.47871(16) 0.42555(12) 0.33515(11) 0.0348(5) Uani 1 1 d . . . . .
C26 C 0.57982(17) 0.42515(13) 0.30042(11) 0.0369(5) Uani 1 1 d . . . . .
C27 C 0.63094(19) 0.36018(14) 0.28648(12) 0.0442(6) Uani 1 1 d . . . . .
H00J H 0.603001 0.315590 0.300087 0.053 Uiso 1 1 calc R U . . .
C28 C 0.7240(2) 0.36160(18) 0.25215(15) 0.0615(8) Uani 1 1 d . . . . .
H012 H 0.757750 0.317733 0.242287 0.074 Uiso 1 1 calc R U . . .
C29 C 0.7666(2) 0.4267(2) 0.23267(16) 0.0702(9) Uani 1 1 d . . . . .
H019 H 0.829639 0.427066 0.210263 0.084 Uiso 1 1 calc R U . . .
C30 C 0.7166(2) 0.49168(19) 0.24608(17) 0.0691(8) Uani 1 1 d . . . . .
H01B H 0.745996 0.536053 0.233124 0.083 Uiso 1 1 calc R U . . .
C31 C 0.6225(2) 0.49102(15) 0.27890(15) 0.0546(7) Uani 1 1 d . . . . .
H011 H 0.587429 0.535000 0.286653 0.065 Uiso 1 1 calc R U . . .
C32 C 0.39328(17) 0.48129(12) 0.31106(12) 0.0384(5) Uani 1 1 d . . . . .
C33 C 0.3644(2) 0.53300(14) 0.35946(15) 0.0518(6) Uani 1 1 d . . . . .
H00W H 0.399372 0.533677 0.406974 0.062 Uiso 1 1 calc R U . . .
C34 C 0.2831(3) 0.58380(15) 0.33703(19) 0.0658(8) Uani 1 1 d . . . . .
H016 H 0.263462 0.618523 0.369597 0.079 Uiso 1 1 calc R U . . .
C35 C 0.2318(2) 0.58303(17) 0.2673(2) 0.0694(9) Uani 1 1 d . . . . .
H017 H 0.177139 0.617140 0.252472 0.083 Uiso 1 1 calc R U . . .
C36 C 0.2606(2) 0.53218(17) 0.21895(16) 0.0616(7) Uani 1 1 d . . . . .
H01A H 0.225256 0.531631 0.171521 0.074 Uiso 1 1 calc R U . . .
C37 C 0.3422(2) 0.48177(15) 0.24068(13) 0.0484(6) Uani 1 1 d . . . . .
H00V H 0.362596 0.447941 0.207529 0.058 Uiso 1 1 calc R U . . .
C38 C 0.27549(17) 0.35651(12) 0.35387(12) 0.0357(5) Uani 1 1 d . . . . .
C39 C 0.18207(17) 0.39898(14) 0.35204(13) 0.0436(5) Uani 1 1 d . . . . .
H00O H 0.177838 0.434936 0.387066 0.052 Uiso 1 1 calc R U . . .
C40 C 0.0956(2) 0.38795(18) 0.29839(15) 0.0591(7) Uani 1 1 d . . . . .
H013 H 0.032497 0.416146 0.297323 0.071 Uiso 1 1 calc R U . . .
C41 C 0.1023(2) 0.33548(19) 0.24645(16) 0.0666(8) Uani 1 1 d . . . . .
H01E H 0.043756 0.328329 0.209993 0.080 Uiso 1 1 calc R U . . .
C42 C 0.1952(3) 0.29330(17) 0.24802(16) 0.0669(8) Uani 1 1 d . . . . .
H01F H 0.199167 0.257734 0.212592 0.080 Uiso 1 1 calc R U . . .
C43 C 0.2822(2) 0.30345(14) 0.30174(14) 0.0497(6) Uani 1 1 d . . . . .
H43 H 0.344939 0.274817 0.302867 0.060 Uiso 1 1 calc R U . . .
C44 C 0.36923(16) 0.33736(11) 0.47693(11) 0.0316(4) Uani 1 1 d . . . . .
C45 C 0.27342(18) 0.31228(13) 0.50124(13) 0.0427(5) Uani 1 1 d . . . . .
H00M H 0.206862 0.314119 0.471054 0.051 Uiso 1 1 calc R U . . .
C46 C 0.2790(2) 0.28510(15) 0.56984(14) 0.0528(6) Uani 1 1 d . . . . .
H00Y H 0.215893 0.268590 0.587074 0.063 Uiso 1 1 calc R U . . .
C47 C 0.3781(2) 0.28216(16) 0.61343(14) 0.0563(7) Uani 1 1 d . . . . .
H00Z H 0.383173 0.264184 0.660557 0.068 Uiso 1 1 calc R U . . .
C48 C 0.4688(2) 0.30625(15) 0.58592(13) 0.0496(6) Uani 1 1 d . . . . .
H00N H 0.536016 0.303161 0.615203 0.060 Uiso 1 1 calc R U . . .
N1 N 0.47129(13) 0.37670(10) 0.38502(9) 0.0339(4) Uani 1 1 d . . . . .
N2 N 0.36742(13) 0.36938(10) 0.40910(9) 0.0352(4) Uani 1 1 d . . . . .
N4 N 0.46656(14) 0.33429(10) 0.51873(10) 0.0366(4) Uani 1 1 d . . . . .
N5 N 0.73226(14) 0.40311(10) 0.46740(10) 0.0357(4) Uani 1 1 d . . . . .
N6 N 0.70698(13) 0.26088(10) 0.46837(9) 0.0340(4) Uani 1 1 d . . . . .
N7 N 0.81240(13) 0.28786(9) 0.46085(10) 0.0342(4) Uani 1 1 d . . . . .
O1 O 0.5394(3) 0.08146(15) 0.2240(2) 0.1418(13) Uani 1 1 d . . . . .
O2 O 0.6585(2) 0.17693(19) 0.21443(17) 0.1147(10) Uani 1 1 d . . . . .
O3 O 0.4798(2) 0.20175(13) 0.23446(16) 0.0993(9) Uani 1 1 d . . . . .
O4 O 0.5180(3) 0.1545(2) 0.12563(18) 0.1436(14) Uani 1 1 d . . . . .
Cl02 Cl 0.54926(6) 0.15421(4) 0.20068(5) 0.0657(2) Uani 1 1 d . . . . .
Cu Cu 0.59542(2) 0.34666(2) 0.46804(2) 0.04111(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.385(3) . ?
C1 C3 1.387(3) . ?
C1 C7 1.480(3) . ?
C2 C6 1.383(4) . ?
C2 H014 0.9300 . ?
C3 C4 1.389(4) . ?
C3 H00X 0.9300 . ?
C4 C5 1.366(5) . ?
C4 H01C 0.9300 . ?
C5 C6 1.362(5) . ?
C5 H01J 0.9300 . ?
C6 H01K 0.9300 . ?
C7 N6 1.298(3) . ?
C7 C8 1.483(3) . ?
C8 C9 1.377(4) . ?
C8 C13 1.394(4) . ?
C9 C10 1.380(4) . ?
C9 H015 0.9300 . ?
C10 C11 1.370(5) . ?
C10 H01L 0.9300 . ?
C11 C12 1.360(6) . ?
C11 H01N 0.9300 . ?
C12 C13 1.377(4) . ?
C12 H01O 0.9300 . ?
C13 H018 0.9300 . ?
C14 C15 1.374(3) . ?
C14 C19 1.385(3) . ?
C14 N7 1.438(3) . ?
C15 C16 1.375(4) . ?
C15 H00Q 0.9300 . ?
C16 C17 1.375(5) . ?
C16 H01D 0.9300 . ?
C17 C18 1.370(5) . ?
C17 H01M 0.9300 . ?
C18 C19 1.382(4) . ?
C18 H01H 0.9300 . ?
C19 H00S 0.9300 . ?
C20 N5 1.332(3) . ?
C20 N7 1.399(3) . ?
C20 C21 1.399(3) . ?
C21 C22 1.365(3) . ?
C21 H00I 0.9300 . ?
C22 C23 1.376(3) . ?
C22 H00P 0.9300 . ?
C23 C24 1.359(3) . ?
C23 H00T 0.9300 . ?
C24 N5 1.351(3) . ?
C24 H00R 0.9300 . ?
C25 N1 1.297(3) . ?
C25 C26 1.479(3) . ?
C25 C32 1.487(3) . ?
C26 C27 1.381(3) . ?
C26 C31 1.390(3) . ?
C27 C28 1.386(3) . ?
C27 H00J 0.9300 . ?
C28 C29 1.365(4) . ?
C28 H012 0.9300 . ?
C29 C30 1.371(4) . ?
C29 H019 0.9300 . ?
C30 C31 1.382(4) . ?
C30 H01B 0.9300 . ?
C31 H011 0.9300 . ?
C32 C37 1.375(3) . ?
C32 C33 1.382(3) . ?
C33 C34 1.385(4) . ?
C33 H00W 0.9300 . ?
C34 C35 1.365(4) . ?
C34 H016 0.9300 . ?
C35 C36 1.370(4) . ?
C35 H017 0.9300 . ?
C36 C37 1.380(3) . ?
C36 H01A 0.9300 . ?
C37 H00V 0.9300 . ?
C38 C43 1.379(3) . ?
C38 C39 1.383(3) . ?
C38 N2 1.442(3) . ?
C39 C40 1.373(3) . ?
C39 H00O 0.9300 . ?
C40 C41 1.369(4) . ?
C40 H013 0.9300 . ?
C41 C42 1.375(4) . ?
C41 H01E 0.9300 . ?
C42 C43 1.377(4) . ?
C42 H01F 0.9300 . ?
C43 H43 0.9300 . ?
C44 N4 1.340(3) . ?
C44 N2 1.388(3) . ?
C44 C45 1.397(3) . ?
C45 C46 1.362(3) . ?
C45 H00M 0.9300 . ?
C46 C47 1.373(4) . ?
C46 H00Y 0.9300 . ?
C47 C48 1.363(3) . ?
C47 H00Z 0.9300 . ?
C48 N4 1.347(3) . ?
C48 H00N 0.9300 . ?
N1 N2 1.418(2) . ?
N1 Cu 2.0945(17) . ?
N4 Cu 1.9660(17) . ?
N5 Cu 1.9760(17) . ?
N6 N7 1.413(2) . ?
N6 Cu 2.0797(17) . ?
O1 Cl02 1.404(3) . ?
O2 Cl02 1.399(2) . ?
O3 Cl02 1.422(2) . ?
O4 Cl02 1.398(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C3 118.6(2) . . ?
C2 C1 C7 121.2(2) . . ?
C3 C1 C7 120.2(2) . . ?
C6 C2 C1 120.6(3) . . ?
C6 C2 H014 119.7 . . ?
C1 C2 H014 119.7 . . ?
C1 C3 C4 120.2(3) . . ?
C1 C3 H00X 119.9 . . ?
C4 C3 H00X 119.9 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H01C 120.0 . . ?
C3 C4 H01C 120.0 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H01J 119.7 . . ?
C4 C5 H01J 119.7 . . ?
C5 C6 C2 120.1(3) . . ?
C5 C6 H01K 120.0 . . ?
C2 C6 H01K 120.0 . . ?
N6 C7 C1 116.83(19) . . ?
N6 C7 C8 125.43(19) . . ?
C1 C7 C8 117.74(19) . . ?
C9 C8 C13 119.6(2) . . ?
C9 C8 C7 120.6(2) . . ?
C13 C8 C7 119.8(2) . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H015 120.1 . . ?
C10 C9 H015 120.1 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H01L 119.9 . . ?
C9 C10 H01L 119.9 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H01N 119.8 . . ?
C10 C11 H01N 119.8 . . ?
C11 C12 C13 120.6(4) . . ?
C11 C12 H01O 119.7 . . ?
C13 C12 H01O 119.7 . . ?
C12 C13 C8 119.4(3) . . ?
C12 C13 H018 120.3 . . ?
C8 C13 H018 120.3 . . ?
C15 C14 C19 120.4(2) . . ?
C15 C14 N7 119.6(2) . . ?
C19 C14 N7 120.0(2) . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H00Q 120.1 . . ?
C16 C15 H00Q 120.1 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H01D 119.9 . . ?
C17 C16 H01D 119.9 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H01M 120.1 . . ?
C16 C17 H01M 120.1 . . ?
C17 C18 C19 120.6(3) . . ?
C17 C18 H01H 119.7 . . ?
C19 C18 H01H 119.7 . . ?
C18 C19 C14 119.0(3) . . ?
C18 C19 H00S 120.5 . . ?
C14 C19 H00S 120.5 . . ?
N5 C20 N7 117.04(17) . . ?
N5 C20 C21 121.9(2) . . ?
N7 C20 C21 121.05(19) . . ?
C22 C21 C20 118.9(2) . . ?
C22 C21 H00I 120.6 . . ?
C20 C21 H00I 120.6 . . ?
C21 C22 C23 119.8(2) . . ?
C21 C22 H00P 120.1 . . ?
C23 C22 H00P 120.1 . . ?
C24 C23 C22 118.1(2) . . ?
C24 C23 H00T 121.0 . . ?
C22 C23 H00T 121.0 . . ?
N5 C24 C23 123.9(2) . . ?
N5 C24 H00R 118.0 . . ?
C23 C24 H00R 118.0 . . ?
N1 C25 C26 117.00(19) . . ?
N1 C25 C32 124.61(19) . . ?
C26 C25 C32 118.39(18) . . ?
C27 C26 C31 119.0(2) . . ?
C27 C26 C25 121.3(2) . . ?
C31 C26 C25 119.7(2) . . ?
C26 C27 C28 119.8(2) . . ?
C26 C27 H00J 120.1 . . ?
C28 C27 H00J 120.1 . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 H012 119.7 . . ?
C27 C28 H012 119.7 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H019 119.9 . . ?
C30 C29 H019 119.9 . . ?
C29 C30 C31 119.8(3) . . ?
C29 C30 H01B 120.1 . . ?
C31 C30 H01B 120.1 . . ?
C30 C31 C26 120.5(3) . . ?
C30 C31 H011 119.7 . . ?
C26 C31 H011 119.7 . . ?
C37 C32 C33 119.4(2) . . ?
C37 C32 C25 120.4(2) . . ?
C33 C32 C25 120.2(2) . . ?
C32 C33 C34 119.8(3) . . ?
C32 C33 H00W 120.1 . . ?
C34 C33 H00W 120.1 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H016 119.9 . . ?
C33 C34 H016 119.9 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H017 119.9 . . ?
C36 C35 H017 119.9 . . ?
C35 C36 C37 120.0(3) . . ?
C35 C36 H01A 120.0 . . ?
C37 C36 H01A 120.0 . . ?
C32 C37 C36 120.3(3) . . ?
C32 C37 H00V 119.8 . . ?
C36 C37 H00V 119.8 . . ?
C43 C38 C39 120.2(2) . . ?
C43 C38 N2 119.9(2) . . ?
C39 C38 N2 119.9(2) . . ?
C40 C39 C38 119.8(2) . . ?
C40 C39 H00O 120.1 . . ?
C38 C39 H00O 120.1 . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H013 120.0 . . ?
C39 C40 H013 120.0 . . ?
C40 C41 C42 120.2(2) . . ?
C40 C41 H01E 119.9 . . ?
C42 C41 H01E 119.9 . . ?
C41 C42 C43 120.4(3) . . ?
C41 C42 H01F 119.8 . . ?
C43 C42 H01F 119.8 . . ?
C42 C43 C38 119.3(2) . . ?
C42 C43 H43 120.3 . . ?
C38 C43 H43 120.3 . . ?
N4 C44 N2 116.67(17) . . ?
N4 C44 C45 121.87(19) . . ?
N2 C44 C45 121.42(19) . . ?
C46 C45 C44 119.0(2) . . ?
C46 C45 H00M 120.5 . . ?
C44 C45 H00M 120.5 . . ?
C45 C46 C47 119.8(2) . . ?
C45 C46 H00Y 120.1 . . ?
C47 C46 H00Y 120.1 . . ?
C48 C47 C46 118.3(2) . . ?
C48 C47 H00Z 120.8 . . ?
C46 C47 H00Z 120.8 . . ?
N4 C48 C47 123.7(2) . . ?
N4 C48 H00N 118.1 . . ?
C47 C48 H00N 118.1 . . ?
C25 N1 N2 116.36(17) . . ?
C25 N1 Cu 126.27(14) . . ?
N2 N1 Cu 110.05(12) . . ?
C44 N2 N1 114.98(16) . . ?
C44 N2 C38 119.64(17) . . ?
N1 N2 C38 116.47(16) . . ?
C44 N4 C48 117.32(19) . . ?
C44 N4 Cu 115.75(14) . . ?
C48 N4 Cu 124.90(16) . . ?
C20 N5 C24 117.42(19) . . ?
C20 N5 Cu 115.28(14) . . ?
C24 N5 Cu 124.82(15) . . ?
C7 N6 N7 116.97(17) . . ?
C7 N6 Cu 128.38(14) . . ?
N7 N6 Cu 110.78(12) . . ?
C20 N7 N6 114.60(16) . . ?
C20 N7 C14 118.85(16) . . ?
N6 N7 C14 117.59(16) . . ?
O4 Cl02 O2 108.1(2) . . ?
O4 Cl02 O1 106.8(2) . . ?
O2 Cl02 O1 110.1(2) . . ?
O4 Cl02 O3 109.75(19) . . ?
O2 Cl02 O3 111.20(18) . . ?
O1 Cl02 O3 110.79(17) . . ?
N4 Cu N5 143.85(7) . . ?
N4 Cu N6 119.27(7) . . ?
N5 Cu N6 79.99(7) . . ?
N4 Cu N1 80.04(7) . . ?
N5 Cu N1 113.49(7) . . ?
N6 Cu N1 127.94(7) . . ?

_refine_diff_density_max         0.315
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.049

