# 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_1021_a
_database_code_depnum_ccdc_archive 'CCDC 1912597'
loop_
_audit_author_name
_audit_author_address
'Mohammad Hedayetullah Mir'
;Aliah University
India
;
_audit_update_record             
;
2020-03-31 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H21 Cu N3 O6'
_chemical_formula_weight         583.05

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_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, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   25.8018(10)
_cell_length_b                   10.0911(3)
_cell_length_c                   20.3821(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.472(2)
_cell_angle_gamma                90
_cell_volume                     5301.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      24.97

_exptl_crystal_description       ractangular
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             4128
_exptl_transmission_factor_min   0.712
_exptl_transmission_factor_max   0.874
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    0.874
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38353
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.563
_diffrn_reflns_theta_max         25.043
_diffrn_reflns_theta_full        25.043
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9338
_reflns_number_gt                6282
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0387P)²+4.0640P] 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         9338
_refine_ls_number_parameters     721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1133
_refine_ls_wR_factor_gt          0.0981
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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
Cu1 Cu 0.51443(2) 0.64685(3) 0.57258(2) 0.02650(12) Uani 1 1 d . . . . .
Cu2 Cu 0.98031(2) 1.15498(3) 0.92443(2) 0.02711(12) Uani 1 1 d . . . . .
O1 O 0.51760(9) 0.4711(2) 0.61571(10) 0.0329(5) Uani 1 1 d . . . . .
O12 O 0.98038(9) 0.9758(2) 0.88780(11) 0.0352(6) Uani 1 1 d . . . . .
O7 O 0.97029(9) 0.35094(19) 0.92355(10) 0.0314(5) Uani 1 1 d . . . . .
O3 O 0.52369(9) -0.15319(19) 0.57298(10) 0.0339(6) Uani 1 1 d . . . . .
O2 O 0.52160(9) 0.3385(2) 0.52865(10) 0.0373(6) Uani 1 1 d . . . . .
O11 O 0.98080(9) 0.8375(2) 0.97355(11) 0.0373(6) Uani 1 1 d . . . . .
O4 O 0.55325(10) -0.2213(2) 0.67114(11) 0.0440(6) Uani 1 1 d . . . . .
N1 N 0.44439(10) 0.6760(2) 0.61008(13) 0.0303(6) Uani 1 1 d . . . . .
O8 O 0.94484(10) 0.2875(2) 0.82295(11) 0.0470(7) Uani 1 1 d . . . . .
N4 N 1.05022(10) 1.1879(2) 0.88551(13) 0.0299(6) Uani 1 1 d . . . . .
N2 N 0.58683(10) 0.6166(2) 0.54242(13) 0.0304(6) Uani 1 1 d . . . . .
N3 N 0.90825(10) 1.1185(2) 0.95519(13) 0.0312(6) Uani 1 1 d . . . . .
O9 O 0.91070(11) 0.8253(3) 0.67674(12) 0.0609(8) Uani 1 1 d . . . . .
O6 O 0.59155(11) 0.3067(3) 0.82336(12) 0.0604(8) Uani 1 1 d . . . . .
C23 C 0.52434(11) 0.3601(3) 0.58828(15) 0.0242(7) Uani 1 1 d . . . . .
C52 C 0.97530(11) 0.8630(3) 0.91458(16) 0.0256(7) Uani 1 1 d . . . . .
C24 C 0.53708(11) 0.2461(3) 0.63405(14) 0.0225(7) Uani 1 1 d . . . . .
C53 C 0.96159(12) 0.7521(3) 0.86733(14) 0.0252(7) Uani 1 1 d . . . . .
C58 C 0.94430(12) 0.7814(3) 0.80326(15) 0.0276(7) Uani 1 1 d . . . . .
H58 H 0.941423 0.868948 0.789269 0.033 Uiso 1 1 calc R U . . .
N62 N 0.59004(12) 0.1925(3) 0.80485(14) 0.0422(8) Uani 1 1 d . . . . .
N5 N 0.91370(12) 0.7101(3) 0.69334(14) 0.0425(8) Uani 1 1 d . . . . .
C29 C 0.53165(11) 0.1152(3) 0.61215(15) 0.0233(7) Uani 1 1 d . . . . .
H29 H 0.518899 0.098337 0.569601 0.028 Uiso 1 1 calc R U . . .
C25 C 0.55539(12) 0.2709(3) 0.69797(15) 0.0289(7) Uani 1 1 d . . . . .
H25 H 0.558255 0.357170 0.713690 0.035 Uiso 1 1 calc R U . . .
C54 C 0.96508(11) 0.6202(3) 0.88708(15) 0.0245(7) Uani 1 1 d . . . . .
H54 H 0.976344 0.600051 0.929884 0.029 Uiso 1 1 calc R U . . .
C57 C 0.93150(12) 0.6786(3) 0.76084(14) 0.0271(7) Uani 1 1 d . . . . .
C26 C 0.56919(12) 0.1650(3) 0.73754(15) 0.0301(7) Uani 1 1 d . . . . .
C28 C 0.54524(12) 0.0100(3) 0.65374(15) 0.0262(7) Uani 1 1 d . . . . .
C30 C 0.90002(13) 1.0707(3) 1.01492(17) 0.0360(8) Uani 1 1 d . . . . .
H30 H 0.928104 1.064074 1.044919 0.043 Uiso 1 1 calc R U . . .
C55 C 0.95193(12) 0.5181(3) 0.84355(15) 0.0268(7) Uani 1 1 d . . . . .
C56 C 0.93506(12) 0.5469(3) 0.77996(15) 0.0294(8) Uani 1 1 d . . . . .
H56 H 0.926262 0.479371 0.750517 0.035 Uiso 1 1 calc R U . . .
C60 C 0.95594(12) 0.3741(3) 0.86419(16) 0.0302(8) Uani 1 1 d . . . . .
C27 C 0.56441(12) 0.0350(3) 0.71732(15) 0.0302(8) Uani 1 1 d . . . . .
H27 H 0.573769 -0.034235 0.745536 0.036 Uiso 1 1 calc R U . . .
C5 C 0.43526(14) 0.6351(3) 0.67059(16) 0.0385(9) Uani 1 1 d . . . . .
H5 H 0.460033 0.582206 0.692282 0.046 Uiso 1 1 calc R U . . .
C51 C 1.06333(13) 1.1315(3) 0.82920(16) 0.0354(8) Uani 1 1 d . . . . .
H51 H 1.041086 1.068766 0.809954 0.042 Uiso 1 1 calc R U . . .
C14 C 0.68981(13) 0.5744(3) 0.50893(16) 0.0362(8) Uani 1 1 d . . . . .
C41 C 1.08311(14) 1.2782(3) 0.91207(17) 0.0387(9) Uani 1 1 d . . . . .
H41 H 1.074952 1.318289 0.951400 0.046 Uiso 1 1 calc R U . . .
C31 C 0.85218(13) 1.0307(4) 1.03423(17) 0.0410(9) Uani 1 1 d . . . . .
H31 H 0.848656 0.997935 1.076447 0.049 Uiso 1 1 calc R U . . .
C61 C 0.54060(13) -0.1323(3) 0.63153(16) 0.0313(8) Uani 1 1 d . . . . .
C32 C 0.80890(13) 1.0388(3) 0.99133(18) 0.0381(8) Uani 1 1 d . . . . .
C3 C 0.35340(13) 0.7466(3) 0.67291(17) 0.0366(8) Uani 1 1 d . . . . .
C15 C 0.74456(14) 0.5575(4) 0.49160(17) 0.0416(9) Uani 1 1 d . . . . .
O10 O 0.90313(16) 0.6194(3) 0.65652(14) 0.0932(13) Uani 1 1 d . . . . .
C43 C 1.14195(13) 1.2563(3) 0.82487(16) 0.0347(8) Uani 1 1 d . . . . .
C44 C 1.19032(14) 1.2938(4) 0.79257(17) 0.0399(9) Uani 1 1 d . . . . .
C50 C 1.10811(14) 1.1621(3) 0.79853(16) 0.0375(8) Uani 1 1 d . . . . .
H50 H 1.115765 1.119162 0.759742 0.045 Uiso 1 1 calc R U . . .
C40 C 0.86662(14) 1.1289(4) 0.91340(17) 0.0428(9) Uani 1 1 d . . . . .
H40 H 0.871223 1.163510 0.871771 0.051 Uiso 1 1 calc R U . . .
C6 C 0.30671(14) 0.7864(4) 0.70795(19) 0.0443(9) Uani 1 1 d . . . . .
C22 C 0.60085(14) 0.6220(4) 0.48090(17) 0.0485(10) Uani 1 1 d . . . . .
H22 H 0.575609 0.641003 0.448307 0.058 Uiso 1 1 calc R U . . .
C16 C 0.78481(14) 0.6064(4) 0.53203(18) 0.0427(9) Uani 1 1 d . . . . .
H16 H 0.777254 0.647468 0.571316 0.051 Uiso 1 1 calc R U . . .
C1 C 0.40773(15) 0.7513(4) 0.58073(18) 0.0502(10) Uani 1 1 d . . . . .
H1 H 0.412843 0.780566 0.538227 0.060 Uiso 1 1 calc R U . . .
C13 C 0.67467(14) 0.5652(4) 0.57301(17) 0.0463(10) Uani 1 1 d . . . . .
H13 H 0.698973 0.544129 0.606405 0.056 Uiso 1 1 calc R U . . .
C33 C 0.75692(14) 0.9960(4) 1.01156(18) 0.0457(10) Uani 1 1 d . . . . .
C39 C 0.81776(14) 1.0908(4) 0.92937(18) 0.0462(10) Uani 1 1 d . . . . .
H39 H 0.790280 1.099591 0.898637 0.055 Uiso 1 1 calc R U . . .
C12 C 0.62419(14) 0.5870(4) 0.58747(17) 0.0466(10) Uani 1 1 d . . . . .
H12 H 0.615324 0.580821 0.631114 0.056 Uiso 1 1 calc R U . . .
C4 C 0.39107(14) 0.6670(4) 0.70282(17) 0.0434(9) Uani 1 1 d . . . . .
H4 H 0.386582 0.634800 0.744940 0.052 Uiso 1 1 calc R U . . .
O5 O 0.60526(16) 0.1012(3) 0.83843(14) 0.0950(13) Uani 1 1 d . . . . .
C42 C 1.12832(14) 1.3139(3) 0.88348(17) 0.0410(9) Uani 1 1 d . . . . .
H42 H 1.149921 1.377058 0.903550 0.049 Uiso 1 1 calc R U . . .
C21 C 0.65090(14) 0.6010(5) 0.46259(18) 0.0555(11) Uani 1 1 d . . . . .
H21 H 0.658473 0.604773 0.418438 0.067 Uiso 1 1 calc R U . . .
C7 C 0.31009(16) 0.8088(4) 0.7754(2) 0.0533(10) Uani 1 1 d . . . . .
H7 H 0.342157 0.803542 0.797884 0.064 Uiso 1 1 calc R U . . .
C45 C 1.20776(15) 1.4241(4) 0.79358(19) 0.0514(10) Uani 1 1 d . . . . .
H45 H 1.188528 1.488826 0.814016 0.062 Uiso 1 1 calc R U . . .
C17 C 0.83578(15) 0.5951(4) 0.5151(2) 0.0510(10) Uani 1 1 d . . . . .
H17 H 0.862182 0.629613 0.542492 0.061 Uiso 1 1 calc R U . . .
C2 C 0.36286(15) 0.7879(4) 0.60979(19) 0.0537(11) Uani 1 1 d . . . . .
H2 H 0.338710 0.840809 0.586930 0.064 Uiso 1 1 calc R U . . .
C11 C 0.25869(16) 0.7982(4) 0.6753(2) 0.0614(11) Uani 1 1 d . . . . .
H11 H 0.255636 0.787583 0.630016 0.074 Uiso 1 1 calc R U . . .
C38 C 0.71260(16) 1.0678(4) 0.9939(2) 0.0628(12) Uani 1 1 d . . . . .
H38 H 0.714841 1.141339 0.966605 0.075 Uiso 1 1 calc R U . . .
C9 C 0.2187(2) 0.8442(4) 0.7776(3) 0.0754(15) Uani 1 1 d . . . . .
H9 H 0.189275 0.859973 0.801139 0.091 Uiso 1 1 calc R U . . .
C18 C 0.84740(17) 0.5337(5) 0.4583(2) 0.0679(13) Uani 1 1 d . . . . .
H18 H 0.881856 0.524650 0.447406 0.082 Uiso 1 1 calc R U . . .
C10 C 0.21470(17) 0.8263(5) 0.7110(3) 0.0737(14) Uani 1 1 d . . . . .
H10 H 0.182413 0.832898 0.689161 0.088 Uiso 1 1 calc R U . . .
C8 C 0.26654(19) 0.8386(4) 0.8092(2) 0.0667(13) Uani 1 1 d . . . . .
H8 H 0.269659 0.855189 0.854109 0.080 Uiso 1 1 calc R U . . .
C46 C 1.25322(17) 1.4587(5) 0.7647(2) 0.0673(13) Uani 1 1 d . . . . .
H46 H 1.264247 1.546477 0.765815 0.081 Uiso 1 1 calc R U . . .
C49 C 1.21971(17) 1.2002(4) 0.7606(2) 0.0612(12) Uani 1 1 d . . . . .
H49 H 1.208544 1.112638 0.758121 0.073 Uiso 1 1 calc R U . . .
C47 C 1.28214(19) 1.3655(6) 0.7345(2) 0.0743(14) Uani 1 1 d . . . . .
H47 H 1.312901 1.389280 0.715416 0.089 Uiso 1 1 calc R U . . .
C48 C 1.26552(18) 1.2366(5) 0.7324(2) 0.0786(15) Uani 1 1 d . . . . .
H48 H 1.285178 1.172816 0.711819 0.094 Uiso 1 1 calc R U . . .
C34 C 0.75208(17) 0.8864(5) 1.0515(2) 0.0732(14) Uani 1 1 d . . . . .
H34 H 0.781199 0.836489 1.063878 0.088 Uiso 1 1 calc R U . . .
C20 C 0.75750(17) 0.4982(5) 0.4337(2) 0.0806(17) Uani 1 1 d . . . . .
H20 H 0.731254 0.466438 0.405207 0.097 Uiso 1 1 calc R U . . .
C37 C 0.66490(18) 1.0299(6) 1.0168(3) 0.0872(18) Uani 1 1 d . . . . .
H37 H 0.635352 1.078924 1.005364 0.105 Uiso 1 1 calc R U . . .
C19 C 0.8087(2) 0.4848(6) 0.4169(3) 0.098(2) Uani 1 1 d . . . . .
H19 H 0.816723 0.443029 0.377957 0.118 Uiso 1 1 calc R U . . .
C36 C 0.6612(2) 0.9208(8) 1.0562(3) 0.096(2) Uani 1 1 d . . . . .
H36 H 0.629164 0.895114 1.071223 0.115 Uiso 1 1 calc R U . . .
C35 C 0.7041(2) 0.8511(7) 1.0731(3) 0.099(2) Uani 1 1 d . . . . .
H35 H 0.701354 0.777234 1.100023 0.119 Uiso 1 1 calc R U . . .


_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 1.980(2) . ?
Cu1 N1 2.014(3) . ?
Cu1 N2 2.015(3) . ?
Cu1 O3 2.032(2) 1_565 ?
Cu1 O2 2.231(2) 3_666 ?
Cu2 O12 1.956(2) . ?
Cu2 O7 1.9943(19) 1_565 ?
Cu2 N3 2.021(3) . ?
Cu2 N4 2.029(3) . ?
Cu2 O11 2.271(2) 3_777 ?
O1 C23 1.268(3) . ?
O12 C52 1.272(3) . ?
O7 C60 1.272(4) . ?
O3 C61 1.270(4) . ?
O2 C23 1.234(3) . ?
O11 C52 1.232(4) . ?
O4 C61 1.242(4) . ?
N1 C5 1.331(4) . ?
N1 C1 1.335(4) . ?
O8 C60 1.238(4) . ?
N4 C51 1.337(4) . ?
N4 C41 1.344(4) . ?
N2 C22 1.321(4) . ?
N2 C12 1.336(4) . ?
N3 C30 1.335(4) . ?
N3 C40 1.346(4) . ?
O9 N5 1.213(4) . ?
O6 N62 1.213(4) . ?
C23 C24 1.508(4) . ?
C52 C53 1.508(4) . ?
C24 C25 1.389(4) . ?
C24 C29 1.400(4) . ?
C53 C54 1.392(4) . ?
C53 C58 1.393(4) . ?
C58 C57 1.382(4) . ?
C58 H58 0.9300 . ?
N62 O5 1.204(4) . ?
N62 C26 1.478(4) . ?
N5 O10 1.207(4) . ?
N5 C57 1.466(4) . ?
C29 C28 1.394(4) . ?
C29 H29 0.9300 . ?
C25 C26 1.376(4) . ?
C25 H25 0.9300 . ?
C54 C55 1.392(4) . ?
C54 H54 0.9300 . ?
C57 C56 1.386(4) . ?
C26 C27 1.380(4) . ?
C28 C27 1.390(4) . ?
C28 C61 1.509(4) . ?
C30 C31 1.372(5) . ?
C30 H30 0.9300 . ?
C55 C56 1.380(4) . ?
C55 C60 1.515(4) . ?
C56 H56 0.9300 . ?
C27 H27 0.9300 . ?
C5 C4 1.378(5) . ?
C5 H5 0.9300 . ?
C51 C50 1.372(5) . ?
C51 H51 0.9300 . ?
C14 C21 1.375(5) . ?
C14 C13 1.382(5) . ?
C14 C15 1.481(5) . ?
C41 C42 1.374(5) . ?
C41 H41 0.9300 . ?
C31 C32 1.391(5) . ?
C31 H31 0.9300 . ?
C32 C39 1.395(5) . ?
C32 C33 1.484(5) . ?
C3 C4 1.382(5) . ?
C3 C2 1.384(5) . ?
C3 C6 1.482(5) . ?
C15 C20 1.377(5) . ?
C15 C16 1.388(5) . ?
C43 C50 1.383(4) . ?
C43 C42 1.388(5) . ?
C43 C44 1.485(5) . ?
C44 C45 1.389(5) . ?
C44 C49 1.391(5) . ?
C50 H50 0.9300 . ?
C40 C39 1.371(5) . ?
C40 H40 0.9300 . ?
C6 C11 1.386(5) . ?
C6 C7 1.392(5) . ?
C22 C21 1.376(5) . ?
C22 H22 0.9300 . ?
C16 C17 1.379(5) . ?
C16 H16 0.9300 . ?
C1 C2 1.374(5) . ?
C1 H1 0.9300 . ?
C13 C12 1.366(5) . ?
C13 H13 0.9300 . ?
C33 C34 1.383(6) . ?
C33 C38 1.389(5) . ?
C39 H39 0.9300 . ?
C12 H12 0.9300 . ?
C4 H4 0.9300 . ?
C42 H42 0.9300 . ?
C21 H21 0.9300 . ?
C7 C8 1.377(5) . ?
C7 H7 0.9300 . ?
C45 C46 1.380(5) . ?
C45 H45 0.9300 . ?
C17 C18 1.358(6) . ?
C17 H17 0.9300 . ?
C2 H2 0.9300 . ?
C11 C10 1.403(6) . ?
C11 H11 0.9300 . ?
C38 C37 1.389(6) . ?
C38 H38 0.9300 . ?
C9 C8 1.368(7) . ?
C9 C10 1.369(7) . ?
C9 H9 0.9300 . ?
C18 C19 1.371(6) . ?
C18 H18 0.9300 . ?
C10 H10 0.9300 . ?
C8 H8 0.9300 . ?
C46 C47 1.364(6) . ?
C46 H46 0.9300 . ?
C49 C48 1.386(6) . ?
C49 H49 0.9300 . ?
C47 C48 1.370(6) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C34 C35 1.378(6) . ?
C34 H34 0.9300 . ?
C20 C19 1.385(6) . ?
C20 H20 0.9300 . ?
C37 C36 1.368(8) . ?
C37 H37 0.9300 . ?
C19 H19 0.9300 . ?
C36 C35 1.344(8) . ?
C36 H36 0.9300 . ?
C35 H35 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N1 89.02(10) . . ?
O1 Cu1 N2 88.76(10) . . ?
N1 Cu1 N2 175.47(10) . . ?
O1 Cu1 O3 152.29(9) . 1_565 ?
N1 Cu1 O3 87.74(10) . 1_565 ?
N2 Cu1 O3 92.38(10) . 1_565 ?
O1 Cu1 O2 118.54(9) . 3_666 ?
N1 Cu1 O2 89.79(10) . 3_666 ?
N2 Cu1 O2 94.74(10) . 3_666 ?
O3 Cu1 O2 88.97(8) 1_565 3_666 ?
O12 Cu2 O7 156.25(9) . 1_565 ?
O12 Cu2 N3 88.05(10) . . ?
O7 Cu2 N3 93.61(10) 1_565 . ?
O12 Cu2 N4 89.22(10) . . ?
O7 Cu2 N4 87.21(10) 1_565 . ?
N3 Cu2 N4 175.00(10) . . ?
O12 Cu2 O11 111.89(9) . 3_777 ?
O7 Cu2 O11 91.55(8) 1_565 3_777 ?
N3 Cu2 O11 95.63(10) . 3_777 ?
N4 Cu2 O11 89.28(10) . 3_777 ?
C23 O1 Cu1 126.9(2) . . ?
C52 O12 Cu2 131.4(2) . . ?
C60 O7 Cu2 102.91(18) . 1_545 ?
C61 O3 Cu1 101.75(18) . 1_545 ?
C23 O2 Cu1 154.6(2) . 3_666 ?
C52 O11 Cu2 156.1(2) . 3_777 ?
C5 N1 C1 116.2(3) . . ?
C5 N1 Cu1 120.3(2) . . ?
C1 N1 Cu1 122.9(2) . . ?
C51 N4 C41 117.1(3) . . ?
C51 N4 Cu2 121.9(2) . . ?
C41 N4 Cu2 120.7(2) . . ?
C22 N2 C12 116.3(3) . . ?
C22 N2 Cu1 125.4(2) . . ?
C12 N2 Cu1 118.4(2) . . ?
C30 N3 C40 116.8(3) . . ?
C30 N3 Cu2 122.2(2) . . ?
C40 N3 Cu2 120.6(2) . . ?
O2 C23 O1 126.0(3) . . ?
O2 C23 C24 118.5(3) . . ?
O1 C23 C24 115.6(3) . . ?
O11 C52 O12 126.6(3) . . ?
O11 C52 C53 118.8(3) . . ?
O12 C52 C53 114.6(3) . . ?
C25 C24 C29 119.6(3) . . ?
C25 C24 C23 120.0(3) . . ?
C29 C24 C23 120.4(3) . . ?
C54 C53 C58 119.2(3) . . ?
C54 C53 C52 120.9(3) . . ?
C58 C53 C52 119.8(3) . . ?
C57 C58 C53 119.0(3) . . ?
C57 C58 H58 120.5 . . ?
C53 C58 H58 120.5 . . ?
O5 N62 O6 123.1(3) . . ?
O5 N62 C26 118.8(3) . . ?
O6 N62 C26 118.2(3) . . ?
O10 N5 O9 122.9(3) . . ?
O10 N5 C57 118.2(3) . . ?
O9 N5 C57 118.9(3) . . ?
C28 C29 C24 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C24 C29 H29 119.8 . . ?
C26 C25 C24 118.7(3) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C55 C54 C53 120.8(3) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C58 C57 C56 122.2(3) . . ?
C58 C57 N5 118.8(3) . . ?
C56 C57 N5 119.1(3) . . ?
C25 C26 C27 123.1(3) . . ?
C25 C26 N62 118.3(3) . . ?
C27 C26 N62 118.7(3) . . ?
C27 C28 C29 119.9(3) . . ?
C27 C28 C61 118.2(3) . . ?
C29 C28 C61 121.9(3) . . ?
N3 C30 C31 123.2(3) . . ?
N3 C30 H30 118.4 . . ?
C31 C30 H30 118.4 . . ?
C56 C55 C54 120.1(3) . . ?
C56 C55 C60 118.5(3) . . ?
C54 C55 C60 121.4(3) . . ?
C55 C56 C57 118.7(3) . . ?
C55 C56 H56 120.6 . . ?
C57 C56 H56 120.6 . . ?
O8 C60 O7 124.4(3) . . ?
O8 C60 C55 118.5(3) . . ?
O7 C60 C55 117.0(3) . . ?
C26 C27 C28 118.4(3) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
N1 C5 C4 123.5(3) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
N4 C51 C50 123.0(3) . . ?
N4 C51 H51 118.5 . . ?
C50 C51 H51 118.5 . . ?
C21 C14 C13 115.7(3) . . ?
C21 C14 C15 122.3(3) . . ?
C13 C14 C15 121.9(3) . . ?
N4 C41 C42 122.7(3) . . ?
N4 C41 H41 118.7 . . ?
C42 C41 H41 118.7 . . ?
C30 C31 C32 120.7(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
O4 C61 O3 124.1(3) . . ?
O4 C61 C28 118.6(3) . . ?
O3 C61 C28 117.3(3) . . ?
C31 C32 C39 115.6(3) . . ?
C31 C32 C33 121.3(3) . . ?
C39 C32 C33 123.1(3) . . ?
C4 C3 C2 115.9(3) . . ?
C4 C3 C6 121.0(3) . . ?
C2 C3 C6 123.1(3) . . ?
C20 C15 C16 117.4(4) . . ?
C20 C15 C14 121.6(3) . . ?
C16 C15 C14 121.0(3) . . ?
C50 C43 C42 116.3(3) . . ?
C50 C43 C44 122.1(3) . . ?
C42 C43 C44 121.6(3) . . ?
C45 C44 C49 117.8(4) . . ?
C45 C44 C43 120.9(3) . . ?
C49 C44 C43 121.3(3) . . ?
C51 C50 C43 120.5(3) . . ?
C51 C50 H50 119.8 . . ?
C43 C50 H50 119.8 . . ?
N3 C40 C39 123.0(3) . . ?
N3 C40 H40 118.5 . . ?
C39 C40 H40 118.5 . . ?
C11 C6 C7 118.4(4) . . ?
C11 C6 C3 121.4(4) . . ?
C7 C6 C3 120.1(3) . . ?
N2 C22 C21 123.3(3) . . ?
N2 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
N1 C1 C2 123.7(3) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C34 C33 C38 118.4(4) . . ?
C34 C33 C32 120.2(4) . . ?
C38 C33 C32 121.3(4) . . ?
C40 C39 C32 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C32 C39 H39 119.7 . . ?
N2 C12 C13 123.6(3) . . ?
N2 C12 H12 118.2 . . ?
C13 C12 H12 118.2 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C41 C42 C43 120.4(3) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C14 C21 C22 120.7(3) . . ?
C14 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C8 C7 C6 120.8(4) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C46 C45 C44 121.0(4) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C1 C2 C3 120.4(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C6 C11 C10 119.7(4) . . ?
C6 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C33 C38 C37 120.0(5) . . ?
C33 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C8 C9 C10 119.4(4) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C17 C18 C19 120.5(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C9 C10 C11 120.8(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C9 C8 C7 120.8(5) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C47 C46 C45 120.6(4) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C49 C44 120.4(4) . . ?
C48 C49 H49 119.8 . . ?
C44 C49 H49 119.8 . . ?
C46 C47 C48 119.5(4) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C47 C48 C49 120.7(4) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C35 C34 C33 120.0(5) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C15 C20 C19 121.6(4) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C36 C37 C38 120.3(5) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C18 C19 C20 119.3(5) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C35 C36 C37 119.6(5) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C36 C35 C34 121.6(6) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?

_refine_diff_density_max         0.403
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.057

