# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ZK_a
_database_code_depnum_ccdc_archive 'CCDC 2101623'
loop_
_audit_author_name
_audit_author_address
z
;Harbin Institute of Technology
China
;
_audit_update_record             
;
2021-09-18 deposited with the CCDC.	2021-10-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H53 Cl Cu5 N15 O20'
_chemical_formula_weight         1873.55

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   13.832(2)
_cell_length_b                   14.555(3)
_cell_length_c                   20.138(4)
_cell_angle_alpha                84.923(6)
_cell_angle_beta                 80.195(6)
_cell_angle_gamma                87.158(6)
_cell_volume                     3976.9(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    13579
_cell_measurement_theta_min      2.088
_cell_measurement_theta_max      24.732

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             1896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.431
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_process_details   'Bruker SADABS, 2006/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91202
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.088
_diffrn_reflns_theta_max         24.732
_diffrn_reflns_theta_full        24.732
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             13394
_reflns_number_gt                10445
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXP-2014/7
_computing_publication_material  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)+(0.0964P)²+8.7838P] 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         13394
_refine_ls_number_parameters     1070
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1730
_refine_ls_wR_factor_gt          0.1560
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.012
_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 0.22787(9) 0.59477(7) 0.62909(5) 0.0899(3) Uani 1 1 d D U . . .
N1 N 0.6090(3) 0.1192(3) 0.1274(2) 0.0452(10) Uani 1 1 d . . . . .
Cu2 Cu 0.56688(4) 0.06598(4) 0.24240(3) 0.03311(16) Uani 1 1 d . . . . .
N2 N 0.5402(3) 0.1922(3) 0.1213(2) 0.0453(10) Uani 1 1 d . . . . .
Cu3 Cu 1.25098(4) 0.22692(4) -0.01392(3) 0.03388(16) Uani 1 1 d . . . . .
N3 N 0.3228(4) 0.5028(3) 0.5780(2) 0.0620(14) Uani 1 1 d . . . . .
Cu4 Cu 0.53261(4) 0.03121(4) 0.37625(3) 0.03047(15) Uani 1 1 d . . . . .
N4 N 0.3378(4) 0.5207(3) 0.5065(2) 0.0633(15) Uani 1 1 d . . . . .
Cu5 Cu 1.12031(4) 0.36920(4) -0.00536(3) 0.02898(15) Uani 1 1 d . . . . .
N5 N 0.9304(5) 0.3964(4) -0.3619(3) 0.0797(19) Uani 1 1 d . . . . .
O5 O 1.1413(3) 0.3548(3) 0.08852(18) 0.0534(10) Uani 1 1 d . . . . .
N6 N 0.8675(5) 0.4751(5) -0.3605(3) 0.084(2) Uani 1 1 d . . . . .
N12 N 1.3715(4) 0.1230(4) -0.0364(3) 0.0641(14) Uani 1 1 d . . . . .
N7 N -0.0269(3) -0.1172(4) 0.4473(3) 0.0589(13) Uani 1 1 d . . . . .
N8 N -0.0441(3) -0.1375(4) 0.5178(3) 0.0588(13) Uani 1 1 d . . . . .
O8 O 0.6877(2) 0.2431(2) 0.08329(19) 0.0441(8) Uani 1 1 d . . . . .
N9 N -0.2329(8) 0.7050(8) 0.4848(6) 0.140(4) Uani 1 1 d . . . . .
O9 O 0.1069(2) -0.0911(3) 0.48725(18) 0.0475(9) Uani 1 1 d . . . . .
N10 N 0.1890(6) 0.5927(5) 0.7286(3) 0.096(2) Uani 1 1 d D . . . .
C3 C 0.1561(6) 0.5968(5) 0.7799(3) 0.076(2) Uani 1 1 d D . . . .
C2 C 0.1121(7) 0.5970(7) 0.8539(3) 0.105(3) Uani 1 1 d D . . . .
H2D H 0.1520 0.6321 0.8763 0.127 Uiso 1 1 calc R U . . .
H2E H 0.1095 0.5348 0.8741 0.127 Uiso 1 1 calc R U . . .
H2F H 0.0470 0.6243 0.8582 0.127 Uiso 1 1 calc R U . . .
N15 N 0.1081(5) 0.5935(6) 0.5868(4) 0.120(3) Uani 1 1 d D U . . .
C201 C 0.0579(5) 0.6030(6) 0.5516(4) 0.092(2) Uani 1 1 d D U . . .
C200 C -0.0317(6) 0.6221(8) 0.5176(5) 0.121(3) Uani 1 1 d D U . . .
H20B H -0.0140 0.6144 0.4702 0.181 Uiso 1 1 calc R U . . .
H20C H -0.0817 0.5798 0.5374 0.181 Uiso 1 1 calc R U . . .
H20D H -0.0561 0.6842 0.5238 0.181 Uiso 1 1 calc R U . . .
N17 N 0.8638(19) 0.1855(11) 0.8890(15) 0.371(15) Uiso 1 1 d D . . . .
C205 C 0.8498(14) 0.2536(11) 0.9046(13) 0.268(11) Uiso 1 1 d D . . . .
C203 C 0.8489(8) 0.3541(8) 0.9189(5) 0.120(4) Uani 1 1 d D . . . .
H20A H 0.9103 0.3673 0.9316 0.179 Uiso 1 1 calc R U . . .
H20E H 0.7963 0.3661 0.9552 0.179 Uiso 1 1 calc R U . . .
H20F H 0.8395 0.3925 0.8791 0.179 Uiso 1 1 calc R U . . .
O10 O 0.3981(3) 0.0245(3) 0.35818(18) 0.0534(10) Uani 1 1 d . . . . .
N11 N 0.2909(5) 0.7103(4) 0.5795(4) 0.0797(18) Uani 1 1 d . . . . .
C1 C 0.3729(8) 0.8103(7) 0.4785(5) 0.110(3) Uani 1 1 d . . . . .
H1AB H 0.3372 0.8683 0.4750 0.131 Uiso 1 1 calc R U . . .
H1B H 0.3735 0.7792 0.4383 0.131 Uiso 1 1 calc R U . . .
H1C H 0.4391 0.8209 0.4835 0.131 Uiso 1 1 calc R U . . .
C4 C 0.3276(5) 0.7554(5) 0.5348(4) 0.0698(18) Uani 1 1 d . . . . .
C5 C -0.2769(7) 0.8747(8) 0.4943(6) 0.115(3) Uani 1 1 d . . . . .
H5B H -0.3142 0.8964 0.4596 0.173 Uiso 1 1 calc R U . . .
H5C H -0.2177 0.9084 0.4885 0.173 Uiso 1 1 calc R U . . .
H5D H -0.3152 0.8838 0.5378 0.173 Uiso 1 1 calc R U . . .
C6 C -0.2532(6) 0.7807(9) 0.4897(5) 0.087(3) Uani 1 1 d . . . . .
C7 C 1.5398(6) 0.0548(7) -0.0950(5) 0.101(3) Uani 1 1 d . . . . .
H7A H 1.5436 0.0614 -0.1433 0.151 Uiso 1 1 calc R U . . .
H7B H 1.5461 -0.0094 -0.0802 0.151 Uiso 1 1 calc R U . . .
H7C H 1.5919 0.0875 -0.0828 0.151 Uiso 1 1 calc R U . . .
C8 C 0.5996(3) 0.5200(3) 0.0663(2) 0.0351(10) Uani 1 1 d . . . . .
C9 C 0.9683(3) 0.1250(3) 0.0606(2) 0.0349(10) Uani 1 1 d . . . . .
C10 C 0.8727(4) 0.1629(3) 0.0691(2) 0.0372(11) Uani 1 1 d . . . . .
H10A H 0.8621 0.2254 0.0574 0.045 Uiso 1 1 calc R U . . .
C11 C 0.1729(3) -0.1041(4) 0.6816(3) 0.0389(11) Uani 1 1 d . . . . .
C12 C 1.0505(4) 0.1867(3) 0.0322(2) 0.0369(11) Uani 1 1 d . . . . .
C13 C 0.1476(3) -0.0974(3) 0.6177(3) 0.0395(11) Uani 1 1 d . . . . .
H13A H 0.1906 -0.0709 0.5812 0.047 Uiso 1 1 calc R U . . .
C14 C 0.0357(4) -0.1211(4) 0.5390(3) 0.0448(12) Uani 1 1 d . . . . .
C15 C 1.2128(3) 0.3133(3) 0.1839(3) 0.0379(11) Uani 1 1 d . . . . .
C16 C 0.6275(3) 0.4280(3) 0.0702(2) 0.0367(11) Uani 1 1 d . . . . .
H16A H 0.6937 0.4106 0.0609 0.044 Uiso 1 1 calc R U . . .
C17 C 0.2691(3) -0.0013(3) 0.3017(3) 0.0392(11) Uani 1 1 d . . . . .
C18 C 0.5949(4) -0.2228(3) 0.2888(2) 0.0381(11) Uani 1 1 d . . . . .
C19 C 1.1355(4) 0.2728(3) -0.1976(2) 0.0379(11) Uani 1 1 d . . . . .
C20 C 0.2131(4) -0.0297(4) 0.3628(3) 0.0417(11) Uani 1 1 d . . . . .
H20G H 0.2392 -0.0290 0.4023 0.050 Uiso 1 1 calc R U . . .
C21 C 0.4206(4) 0.4291(4) 0.4132(3) 0.0444(12) Uani 1 1 d . . . . .
C22 C 0.5012(4) 0.5460(4) 0.0817(3) 0.0428(12) Uani 1 1 d . . . . .
H22A H 0.4821 0.6082 0.0807 0.051 Uiso 1 1 calc R U . . .
C23 C 0.7932(4) 0.1085(3) 0.0949(2) 0.0377(11) Uani 1 1 d . . . . .
C24 C 0.4571(4) 0.3410(3) 0.4011(2) 0.0395(11) Uani 1 1 d . . . . .
H24A H 0.4638 0.2982 0.4373 0.047 Uiso 1 1 calc R U . . .
C25 C 0.5896(3) 0.2642(4) 0.0968(2) 0.0388(11) Uani 1 1 d . . . . .
C26 C 0.0591(4) -0.1294(4) 0.6072(3) 0.0435(12) Uani 1 1 d . . . . .
C27 C 0.8094(4) 0.0145(3) 0.1110(3) 0.0459(13) Uani 1 1 d . . . . .
H27A H 0.7565 -0.0232 0.1268 0.055 Uiso 1 1 calc R U . . .
C28 C 0.2722(3) -0.0753(3) 0.6886(3) 0.0380(11) Uani 1 1 d . . . . .
C29 C 0.7344(4) 0.7495(4) -0.2217(3) 0.0435(12) Uani 1 1 d . . . . .
H29A H 0.7007 0.7998 -0.2019 0.052 Uiso 1 1 calc R U . . .
C30 C 0.4839(4) 0.3157(3) 0.3356(3) 0.0386(11) Uani 1 1 d . . . . .
C31 C 0.3671(4) 0.4252(3) 0.5905(3) 0.0444(12) Uani 1 1 d . . . . .
C32 C 0.5573(3) 0.3601(4) 0.0879(2) 0.0376(11) Uani 1 1 d . . . . .
C33 C 0.5790(3) -0.1205(3) 0.2934(2) 0.0369(11) Uani 1 1 d . . . . .
C34 C 0.1183(4) -0.0594(4) 0.3663(3) 0.0458(12) Uani 1 1 d . . . . .
C35 C 0.3731(3) 0.0248(3) 0.3010(3) 0.0372(11) Uani 1 1 d . . . . .
C36 C 0.9826(4) 0.0320(3) 0.0783(3) 0.0420(12) Uani 1 1 d . . . . .
H36A H 1.0458 0.0058 0.0733 0.050 Uiso 1 1 calc R U . . .
C37 C 1.1603(3) 0.2833(3) -0.1295(2) 0.0361(11) Uani 1 1 d . . . . .
C38 C 1.0730(4) 0.3378(4) -0.2241(3) 0.0435(12) Uani 1 1 d . . . . .
H38A H 1.0492 0.3879 -0.1997 0.052 Uiso 1 1 calc R U . . .
C39 C 0.8359(4) 0.6122(4) -0.2142(3) 0.0425(12) Uani 1 1 d . . . . .
H39A H 0.8725 0.5709 -0.1896 0.051 Uiso 1 1 calc R U . . .
C40 C 0.6949(4) 0.1515(3) 0.1030(2) 0.0387(11) Uani 1 1 d . . . . .
C41 C 0.3954(4) 0.2630(4) 0.7720(3) 0.0437(12) Uani 1 1 d . . . . .
H41A H 0.4024 0.2273 0.8116 0.052 Uiso 1 1 calc R U . . .
C42 C 0.3964(4) 0.2781(3) 0.6526(2) 0.0397(11) Uani 1 1 d . . . . .
H42A H 0.4048 0.2516 0.6115 0.048 Uiso 1 1 calc R U . . .
C43 C 0.0625(4) -0.0907(4) 0.4317(3) 0.0454(12) Uani 1 1 d . . . . .
C44 C 1.1711(4) 0.1979(4) -0.2342(3) 0.0426(12) Uani 1 1 d . . . . .
H44A H 1.2116 0.1527 -0.2165 0.051 Uiso 1 1 calc R U . . .
C45 C 0.6781(3) 0.5902(3) 0.0460(2) 0.0370(11) Uani 1 1 d . . . . .
C46 C 0.5144(3) 0.2167(3) 0.3253(3) 0.0387(11) Uani 1 1 d . . . . .
C47 C 1.2059(3) 0.3043(3) 0.1118(3) 0.0380(11) Uani 1 1 d . . . . .
C48 C 0.3753(5) 0.3568(4) 0.7729(3) 0.0535(14) Uani 1 1 d . . . . .
H48A H 0.3692 0.3838 0.8136 0.064 Uiso 1 1 calc R U . . .
C49 C 0.4583(4) 0.3865(4) 0.1012(3) 0.0451(12) Uani 1 1 d . . . . .
H49A H 0.4109 0.3420 0.1119 0.054 Uiso 1 1 calc R U . . .
C50 C 0.4090(5) 0.4931(4) 0.3589(3) 0.0531(14) Uani 1 1 d . . . . .
H50A H 0.3825 0.5520 0.3666 0.064 Uiso 1 1 calc R U . . .
C51 C 0.9029(4) -0.0222(3) 0.1036(3) 0.0489(13) Uani 1 1 d . . . . .
H51A H 0.9133 -0.0845 0.1157 0.059 Uiso 1 1 calc R U . . .
C52 C 0.3888(4) 0.4517(3) 0.4829(3) 0.0469(13) Uani 1 1 d . . . . .
C53 C 0.1081(4) -0.1415(4) 0.7364(3) 0.0540(14) Uani 1 1 d . . . . .
H53A H 0.1240 -0.1455 0.7797 0.065 Uiso 1 1 calc R U . . .
C54 C 0.3755(4) 0.3714(3) 0.6540(3) 0.0411(11) Uani 1 1 d . . . . .
C55 C 0.2296(4) -0.0019(4) 0.2429(3) 0.0525(14) Uani 1 1 d . . . . .
H55A H 0.2667 0.0171 0.2014 0.063 Uiso 1 1 calc R U . . .
C56 C 0.4745(4) 0.3796(4) 0.2818(3) 0.0483(13) Uani 1 1 d . . . . .
H56A H 0.4931 0.3635 0.2376 0.058 Uiso 1 1 calc R U . . .
C57 C 0.4309(4) 0.4789(4) 0.0986(3) 0.0479(13) Uani 1 1 d . . . . .
H57A H 0.3649 0.4966 0.1082 0.058 Uiso 1 1 calc R U . . .
C58 C 0.8310(4) 0.5980(4) -0.2808(3) 0.0469(13) Uani 1 1 d . . . . .
C59 C 0.0799(4) -0.0601(5) 0.3074(3) 0.0610(16) Uani 1 1 d . . . . .
H59A H 0.0168 -0.0803 0.3088 0.073 Uiso 1 1 calc R U . . .
C60 C 1.1455(4) 0.1912(4) -0.2977(3) 0.0491(13) Uani 1 1 d . . . . .
H60A H 1.1712 0.1423 -0.3227 0.059 Uiso 1 1 calc R U . . .
C61 C 0.7325(4) 0.7368(4) -0.2884(3) 0.0503(13) Uani 1 1 d . . . . .
H61A H 0.6987 0.7800 -0.3136 0.060 Uiso 1 1 calc R U . . .
C62 C 0.7789(4) 0.6622(4) -0.3185(3) 0.0510(14) Uani 1 1 d . . . . .
H62A H 0.7759 0.6542 -0.3635 0.061 Uiso 1 1 calc R U . . .
C63 C 1.0450(4) 0.3299(4) -0.2864(3) 0.0474(13) Uani 1 1 d . . . . .
C64 C 1.0836(4) 0.2548(4) -0.3236(3) 0.0534(14) Uani 1 1 d . . . . .
H64A H 1.0668 0.2488 -0.3657 0.064 Uiso 1 1 calc R U . . .
C65 C 0.4371(5) 0.4682(4) 0.2941(3) 0.0563(15) Uani 1 1 d . . . . .
H65A H 0.4310 0.5112 0.2579 0.068 Uiso 1 1 calc R U . . .
C66 C 0.3641(4) 0.4111(4) 0.7151(3) 0.0500(13) Uani 1 1 d . . . . .
H66A H 0.3490 0.4739 0.7170 0.060 Uiso 1 1 calc R U . . .
C67 C 0.1362(5) -0.0304(5) 0.2461(3) 0.0658(18) Uani 1 1 d . . . . .
H67A H 0.1098 -0.0299 0.2066 0.079 Uiso 1 1 calc R U . . .
C68 C 0.0189(5) -0.1729(5) 0.7259(3) 0.0691(19) Uani 1 1 d . . . . .
H68A H -0.0247 -0.1985 0.7623 0.083 Uiso 1 1 calc R U . . .
C69 C 0.9749(5) 0.3962(4) -0.3105(3) 0.0553(15) Uani 1 1 d . . . . .
C70 C 0.8788(5) 0.5158(4) -0.3083(3) 0.0562(15) Uani 1 1 d . . . . .
C71 C -0.0054(4) -0.1664(5) 0.6624(3) 0.0599(16) Uani 1 1 d . . . . .
H71A H -0.0655 -0.1870 0.6562 0.072 Uiso 1 1 calc R U . . .
C72 C 1.4425(6) 0.0938(5) -0.0620(4) 0.0702(18) Uani 1 1 d . . . . .
O11 O 0.4124(3) 0.3893(2) 0.53285(18) 0.0457(9) Uani 1 1 d . . . . .
O12 O 0.2970(3) -0.0836(3) 0.74583(18) 0.0473(9) Uani 1 1 d . . . . .
O13 O 1.1368(2) 0.1520(2) 0.02456(18) 0.0422(8) Uani 1 1 d . . . . .
O14 O 1.2153(3) 0.2228(2) -0.10478(17) 0.0409(8) Uani 1 1 d . . . . .
O15 O 0.4267(2) 0.0452(3) 0.24537(18) 0.0435(8) Uani 1 1 d . . . . .
O16 O 0.5908(3) -0.0690(2) 0.23998(17) 0.0430(8) Uani 1 1 d . . . . .
O17 O 1.0275(3) 0.2701(2) 0.0177(2) 0.0510(10) Uani 1 1 d . . . . .
O18 O 0.5350(3) 0.1940(2) 0.26567(18) 0.0471(9) Uani 1 1 d . . . . .
O19 O 1.1234(3) 0.3546(2) -0.10133(18) 0.0482(9) Uani 1 1 d . . . . .
O20 O 0.6545(2) 0.6738(2) 0.04791(19) 0.0430(8) Uani 1 1 d . . . . .
O21 O 0.5131(3) 0.1639(2) 0.37772(18) 0.0502(9) Uani 1 1 d . . . . .
O22 O 0.5555(3) -0.0954(2) 0.35221(18) 0.0534(10) Uani 1 1 d . . . . .
O23 O 0.7636(2) 0.5563(2) 0.0284(2) 0.0497(9) Uani 1 1 d . . . . .
O24 O 1.2637(3) 0.2482(2) 0.07946(18) 0.0439(8) Uani 1 1 d . . . . .
O25 O 0.3262(2) -0.0456(3) 0.63424(18) 0.0519(10) Uani 1 1 d . . . . .
O26 O 0.9448(3) 0.4687(3) -0.27405(18) 0.0502(9) Uani 1 1 d . . . . .
Cl2 Cl 1.0000 0.5000 0.0000 0.0474(4) Uani 1 2 d S . P . .
Cl1 Cl 0.5000 0.0000 0.5000 0.0546(5) Uani 1 2 d S . P . .
C102 C 0.2910(15) 0.6891(11) 0.2406(10) 0.167(7) Uani 1 1 d . . . . .
N16 N 0.2770(14) 0.6247(14) 0.2127(9) 0.224(7) Uani 1 1 d . . . . .
C100 C 0.3058(19) 0.7519(13) 0.2798(14) 0.269(12) Uani 1 1 d . . . . .
H10B H 0.3138 0.8105 0.2539 0.404 Uiso 1 1 calc R U . . .
H10C H 0.2505 0.7561 0.3155 0.404 Uiso 1 1 calc R U . . .
H10D H 0.3639 0.7354 0.2988 0.404 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 N10 1.982(6) . ?
Cu1 N15 1.990(6) . ?
Cu1 N11 2.034(7) . ?
Cu1 N3 2.045(5) . ?
N1 C40 1.299(6) . ?
N1 N2 1.403(6) . ?
N1 Cu2 2.360(4) . ?
Cu2 O15 1.967(3) . ?
Cu2 O12 1.969(3) 2_656 ?
Cu2 O18 1.972(4) . ?
Cu2 O16 1.980(4) . ?
Cu2 Cu4 2.6635(9) . ?
N2 C25 1.294(6) . ?
Cu3 O24 1.971(4) . ?
Cu3 O13 1.972(3) . ?
Cu3 O14 1.981(3) . ?
Cu3 O20 1.994(3) 2_765 ?
Cu3 N12 2.210(5) . ?
Cu3 Cu5 2.6778(8) . ?
N3 C31 1.284(7) . ?
N3 N4 1.422(7) . ?
Cu4 O21 1.938(4) . ?
Cu4 O22 1.944(4) . ?
Cu4 O25 1.948(3) 2_656 ?
Cu4 O10 1.964(3) . ?
Cu4 Cl1 2.4612(7) . ?
N4 C52 1.277(7) . ?
Cu5 O23 1.949(3) 2_765 ?
Cu5 O17 1.950(3) . ?
Cu5 O5 1.953(4) . ?
Cu5 O19 1.956(4) . ?
Cu5 Cl2 2.4631(6) . ?
N5 C69 1.292(8) . ?
N5 N6 1.403(8) . ?
O5 C47 1.255(6) . ?
N6 C70 1.287(8) . ?
N12 C72 1.112(8) . ?
N7 C43 1.292(7) . ?
N7 N8 1.406(7) . ?
N8 C14 1.290(7) . ?
O8 C40 1.360(6) . ?
O8 C25 1.363(6) . ?
N9 C6 1.133(13) . ?
O9 C14 1.363(6) . ?
O9 C43 1.364(6) . ?
N10 C3 1.062(7) . ?
C3 C2 1.510(8) . ?
C2 H2D 0.9600 . ?
C2 H2E 0.9600 . ?
C2 H2F 0.9600 . ?
N15 C201 1.069(7) . ?
C201 C200 1.518(8) . ?
C200 H20B 0.9600 . ?
C200 H20C 0.9600 . ?
C200 H20D 0.9600 . ?
N17 C205 1.066(7) . ?
C205 C203 1.514(8) . ?
C203 H20A 0.9600 . ?
C203 H20E 0.9600 . ?
C203 H20F 0.9600 . ?
O10 C35 1.257(6) . ?
N11 C4 1.129(9) . ?
C1 C4 1.401(12) . ?
C1 H1AB 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C5 C6 1.398(15) . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 H5D 0.9600 . ?
C7 C72 1.503(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C16 1.374(7) . ?
C8 C22 1.385(7) . ?
C8 C45 1.509(6) . ?
C9 C36 1.382(7) . ?
C9 C10 1.396(7) . ?
C9 C12 1.489(6) . ?
C10 C23 1.387(7) . ?
C10 H10A 0.9300 . ?
C11 C13 1.385(7) . ?
C11 C53 1.387(7) . ?
C11 C28 1.488(7) . ?
C12 O17 1.261(6) . ?
C12 O13 1.263(6) . ?
C13 C26 1.386(7) . ?
C13 H13A 0.9300 . ?
C14 C26 1.459(8) . ?
C15 C39 1.380(7) 2_765 ?
C15 C29 1.396(7) 2_765 ?
C15 C47 1.490(7) . ?
C16 C32 1.400(7) . ?
C16 H16A 0.9300 . ?
C17 C20 1.378(7) . ?
C17 C55 1.387(7) . ?
C17 C35 1.504(7) . ?
C18 C41 1.386(7) 2_656 ?
C18 C42 1.389(7) 2_656 ?
C18 C33 1.503(7) . ?
C19 C38 1.384(7) . ?
C19 C44 1.392(7) . ?
C19 C37 1.492(7) . ?
C20 C34 1.389(7) . ?
C20 H20G 0.9300 . ?
C21 C24 1.382(7) . ?
C21 C50 1.398(8) . ?
C21 C52 1.459(7) . ?
C22 C57 1.392(7) . ?
C22 H22A 0.9300 . ?
C23 C27 1.394(7) . ?
C23 C40 1.459(7) . ?
C24 C30 1.385(7) . ?
C24 H24A 0.9300 . ?
C25 C32 1.450(7) . ?
C26 C71 1.386(8) . ?
C27 C51 1.363(8) . ?
C27 H27A 0.9300 . ?
C28 O12 1.252(6) . ?
C28 O25 1.270(6) . ?
C29 C61 1.377(8) . ?
C29 C15 1.396(7) 2_765 ?
C29 H29A 0.9300 . ?
C30 C56 1.383(7) . ?
C30 C46 1.503(7) . ?
C31 O11 1.357(6) . ?
C31 C54 1.458(7) . ?
C32 C49 1.391(7) . ?
C33 O16 1.247(6) . ?
C33 O22 1.256(6) . ?
C34 C59 1.380(8) . ?
C34 C43 1.456(8) . ?
C35 O15 1.254(6) . ?
C36 C51 1.386(7) . ?
C36 H36A 0.9300 . ?
C37 O14 1.260(6) . ?
C37 O19 1.269(6) . ?
C38 C63 1.390(7) . ?
C38 H38A 0.9300 . ?
C39 C15 1.380(7) 2_765 ?
C39 C58 1.388(7) . ?
C39 H39A 0.9300 . ?
C41 C48 1.380(8) . ?
C41 C18 1.386(7) 2_656 ?
C41 H41A 0.9300 . ?
C42 C54 1.377(7) . ?
C42 C18 1.389(7) 2_656 ?
C42 H42A 0.9300 . ?
C44 C60 1.396(8) . ?
C44 H44A 0.9300 . ?
C45 O20 1.246(6) . ?
C45 O23 1.263(6) . ?
C46 O21 1.249(6) . ?
C46 O18 1.255(6) . ?
C47 O24 1.257(6) . ?
C48 C66 1.374(8) . ?
C48 H48A 0.9300 . ?
C49 C57 1.378(8) . ?
C49 H49A 0.9300 . ?
C50 C65 1.371(8) . ?
C50 H50A 0.9300 . ?
C51 H51A 0.9300 . ?
C52 O11 1.366(6) . ?
C53 C68 1.393(8) . ?
C53 H53A 0.9300 . ?
C54 C66 1.387(7) . ?
C55 C67 1.367(8) . ?
C55 H55A 0.9300 . ?
C56 C65 1.394(8) . ?
C56 H56A 0.9300 . ?
C57 H57A 0.9300 . ?
C58 C62 1.402(8) . ?
C58 C70 1.445(8) . ?
C59 C67 1.388(9) . ?
C59 H59A 0.9300 . ?
C60 C64 1.359(8) . ?
C60 H60A 0.9300 . ?
C61 C62 1.369(8) . ?
C61 H61A 0.9300 . ?
C62 H62A 0.9300 . ?
C63 C64 1.411(8) . ?
C63 C69 1.447(8) . ?
C64 H64A 0.9300 . ?
C65 H65A 0.9300 . ?
C66 H66A 0.9300 . ?
C67 H67A 0.9300 . ?
C68 C71 1.371(9) . ?
C68 H68A 0.9300 . ?
C69 O26 1.347(7) . ?
C70 O26 1.360(7) . ?
C71 H71A 0.9300 . ?
O12 Cu2 1.969(3) 2_656 ?
O20 Cu3 1.994(3) 2_765 ?
O23 Cu5 1.949(3) 2_765 ?
O25 Cu4 1.948(3) 2_656 ?
Cl2 Cu5 2.4631(6) 2_765 ?
Cl1 Cu4 2.4612(7) 2_656 ?
C102 N16 1.17(2) . ?
C102 C100 1.30(2) . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C100 H10D 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
N10 Cu1 N15 109.2(3) . . ?
N10 Cu1 N11 117.8(3) . . ?
N15 Cu1 N11 100.4(3) . . ?
N10 Cu1 N3 126.0(2) . . ?
N15 Cu1 N3 103.7(3) . . ?
N11 Cu1 N3 96.0(2) . . ?
C40 N1 N2 106.8(4) . . ?
C40 N1 Cu2 121.6(3) . . ?
N2 N1 Cu2 102.0(3) . . ?
O15 Cu2 O12 171.47(15) . 2_656 ?
O15 Cu2 O18 90.26(16) . . ?
O12 Cu2 O18 88.38(16) 2_656 . ?
O15 Cu2 O16 87.87(15) . . ?
O12 Cu2 O16 91.69(16) 2_656 . ?
O18 Cu2 O16 167.79(14) . . ?
O15 Cu2 N1 99.31(15) . . ?
O12 Cu2 N1 89.11(15) 2_656 . ?
O18 Cu2 N1 89.89(15) . . ?
O16 Cu2 N1 102.32(15) . . ?
O15 Cu2 Cu4 86.50(10) . . ?
O12 Cu2 Cu4 84.97(10) 2_656 . ?
O18 Cu2 Cu4 82.56(10) . . ?
O16 Cu2 Cu4 85.28(10) . . ?
N1 Cu2 Cu4 170.52(11) . . ?
C25 N2 N1 106.5(4) . . ?
O24 Cu3 O13 87.55(15) . . ?
O24 Cu3 O14 168.58(14) . . ?
O13 Cu3 O14 89.15(15) . . ?
O24 Cu3 O20 89.39(15) . 2_765 ?
O13 Cu3 O20 167.19(14) . 2_765 ?
O14 Cu3 O20 91.43(15) . 2_765 ?
O24 Cu3 N12 99.99(18) . . ?
O13 Cu3 N12 103.61(18) . . ?
O14 Cu3 N12 91.40(18) . . ?
O20 Cu3 N12 89.17(18) 2_765 . ?
O24 Cu3 Cu5 85.51(10) . . ?
O13 Cu3 Cu5 84.49(10) . . ?
O14 Cu3 Cu5 83.29(10) . . ?
O20 Cu3 Cu5 82.87(10) 2_765 . ?
N12 Cu3 Cu5 170.30(15) . . ?
C31 N3 N4 106.7(4) . . ?
C31 N3 Cu1 138.5(4) . . ?
N4 N3 Cu1 114.3(3) . . ?
O21 Cu4 O22 166.68(15) . . ?
O21 Cu4 O25 89.43(18) . 2_656 ?
O22 Cu4 O25 89.80(19) . 2_656 ?
O21 Cu4 O10 88.92(18) . . ?
O22 Cu4 O10 88.01(19) . . ?
O25 Cu4 O10 163.29(15) 2_656 . ?
O21 Cu4 Cl1 94.94(11) . . ?
O22 Cu4 Cl1 98.33(11) . . ?
O25 Cu4 Cl1 97.81(11) 2_656 . ?
O10 Cu4 Cl1 98.90(11) . . ?
O21 Cu4 Cu2 84.72(11) . . ?
O22 Cu4 Cu2 82.00(11) . . ?
O25 Cu4 Cu2 82.45(11) 2_656 . ?
O10 Cu4 Cu2 80.84(11) . . ?
Cl1 Cu4 Cu2 179.58(3) . . ?
C52 N4 N3 105.9(4) . . ?
O23 Cu5 O17 166.15(15) 2_765 . ?
O23 Cu5 O5 89.33(18) 2_765 . ?
O17 Cu5 O5 87.59(18) . . ?
O23 Cu5 O19 89.81(17) 2_765 . ?
O17 Cu5 O19 89.58(18) . . ?
O5 Cu5 O19 164.54(15) . . ?
O23 Cu5 Cl2 96.02(11) 2_765 . ?
O17 Cu5 Cl2 97.81(11) . . ?
O5 Cu5 Cl2 100.17(11) . . ?
O19 Cu5 Cl2 95.27(10) . . ?
O23 Cu5 Cu3 83.96(11) 2_765 . ?
O17 Cu5 Cu3 82.22(11) . . ?
O5 Cu5 Cu3 81.02(11) . . ?
O19 Cu5 Cu3 83.54(10) . . ?
Cl2 Cu5 Cu3 178.81(3) . . ?
C69 N5 N6 106.7(5) . . ?
C47 O5 Cu5 126.5(3) . . ?
C70 N6 N5 106.4(5) . . ?
C72 N12 Cu3 157.4(6) . . ?
C43 N7 N8 106.3(4) . . ?
C14 N8 N7 106.7(4) . . ?
C40 O8 C25 104.1(4) . . ?
C14 O9 C43 103.3(4) . . ?
C3 N10 Cu1 169.8(8) . . ?
N10 C3 C2 176.5(9) . . ?
C3 C2 H2D 109.5 . . ?
C3 C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
C3 C2 H2F 109.5 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
C201 N15 Cu1 162.7(8) . . ?
N15 C201 C200 165.4(8) . . ?
C201 C200 H20B 109.5 . . ?
C201 C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
C201 C200 H20D 109.5 . . ?
H20B C200 H20D 109.5 . . ?
H20C C200 H20D 109.5 . . ?
N17 C205 C203 169.2(15) . . ?
C205 C203 H20A 109.5 . . ?
C205 C203 H20E 109.5 . . ?
H20A C203 H20E 109.5 . . ?
C205 C203 H20F 109.5 . . ?
H20A C203 H20F 109.5 . . ?
H20E C203 H20F 109.5 . . ?
C35 O10 Cu4 126.2(3) . . ?
C4 N11 Cu1 156.6(6) . . ?
C4 C1 H1AB 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1AB C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1AB C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N11 C4 C1 178.9(9) . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5D 109.5 . . ?
H5B C5 H5D 109.5 . . ?
H5C C5 H5D 109.5 . . ?
N9 C6 C5 178.6(13) . . ?
C72 C7 H7A 109.5 . . ?
C72 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C72 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C8 C22 119.7(4) . . ?
C16 C8 C45 118.6(4) . . ?
C22 C8 C45 121.7(5) . . ?
C36 C9 C10 118.8(4) . . ?
C36 C9 C12 122.8(4) . . ?
C10 C9 C12 118.3(4) . . ?
C23 C10 C9 120.8(4) . . ?
C23 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C13 C11 C53 119.7(5) . . ?
C13 C11 C28 118.3(4) . . ?
C53 C11 C28 121.8(5) . . ?
O17 C12 O13 125.4(4) . . ?
O17 C12 C9 116.6(4) . . ?
O13 C12 C9 118.0(4) . . ?
C11 C13 C26 121.0(5) . . ?
C11 C13 H13A 119.5 . . ?
C26 C13 H13A 119.5 . . ?
N8 C14 O9 111.8(5) . . ?
N8 C14 C26 130.4(5) . . ?
O9 C14 C26 117.8(4) . . ?
C39 C15 C29 119.1(5) 2_765 2_765 ?
C39 C15 C47 117.7(4) 2_765 . ?
C29 C15 C47 123.2(5) 2_765 . ?
C8 C16 C32 120.8(4) . . ?
C8 C16 H16A 119.6 . . ?
C32 C16 H16A 119.6 . . ?
C20 C17 C55 119.3(5) . . ?
C20 C17 C35 118.5(5) . . ?
C55 C17 C35 122.2(5) . . ?
C41 C18 C42 119.2(5) 2_656 2_656 ?
C41 C18 C33 122.4(5) 2_656 . ?
C42 C18 C33 118.3(4) 2_656 . ?
C38 C19 C44 119.3(5) . . ?
C38 C19 C37 118.9(4) . . ?
C44 C19 C37 121.8(5) . . ?
C17 C20 C34 121.2(5) . . ?
C17 C20 H20G 119.4 . . ?
C34 C20 H20G 119.4 . . ?
C24 C21 C50 119.8(5) . . ?
C24 C21 C52 119.0(5) . . ?
C50 C21 C52 121.0(5) . . ?
C8 C22 C57 119.9(5) . . ?
C8 C22 H22A 120.1 . . ?
C57 C22 H22A 120.1 . . ?
C10 C23 C27 119.3(5) . . ?
C10 C23 C40 118.6(4) . . ?
C27 C23 C40 122.0(4) . . ?
C21 C24 C30 120.7(5) . . ?
C21 C24 H24A 119.7 . . ?
C30 C24 H24A 119.7 . . ?
N2 C25 O8 111.4(4) . . ?
N2 C25 C32 130.1(5) . . ?
O8 C25 C32 118.2(4) . . ?
C71 C26 C13 118.8(5) . . ?
C71 C26 C14 122.1(5) . . ?
C13 C26 C14 119.0(5) . . ?
C51 C27 C23 119.8(5) . . ?
C51 C27 H27A 120.1 . . ?
C23 C27 H27A 120.1 . . ?
O12 C28 O25 125.2(4) . . ?
O12 C28 C11 118.9(4) . . ?
O25 C28 C11 115.9(4) . . ?
C61 C29 C15 119.7(5) . 2_765 ?
C61 C29 H29A 120.2 . . ?
C15 C29 H29A 120.2 2_765 . ?
C56 C30 C24 119.6(5) . . ?
C56 C30 C46 121.7(5) . . ?
C24 C30 C46 118.5(4) . . ?
N3 C31 O11 111.6(5) . . ?
N3 C31 C54 131.5(5) . . ?
O11 C31 C54 116.9(4) . . ?
C49 C32 C16 119.4(5) . . ?
C49 C32 C25 121.2(4) . . ?
C16 C32 C25 119.3(4) . . ?
O16 C33 O22 126.2(5) . . ?
O16 C33 C18 118.4(4) . . ?
O22 C33 C18 115.3(4) . . ?
C59 C34 C20 119.0(5) . . ?
C59 C34 C43 121.6(5) . . ?
C20 C34 C43 119.3(5) . . ?
O15 C35 O10 125.7(4) . . ?
O15 C35 C17 119.0(4) . . ?
O10 C35 C17 115.3(4) . . ?
C9 C36 C51 120.1(5) . . ?
C9 C36 H36A 119.9 . . ?
C51 C36 H36A 119.9 . . ?
O14 C37 O19 125.4(5) . . ?
O14 C37 C19 118.8(4) . . ?
O19 C37 C19 115.8(4) . . ?
C19 C38 C63 121.3(5) . . ?
C19 C38 H38A 119.3 . . ?
C63 C38 H38A 119.3 . . ?
C15 C39 C58 120.9(5) 2_765 . ?
C15 C39 H39A 119.5 2_765 . ?
C58 C39 H39A 119.5 . . ?
N1 C40 O8 111.0(4) . . ?
N1 C40 C23 132.0(5) . . ?
O8 C40 C23 116.9(4) . . ?
C48 C41 C18 119.1(5) . 2_656 ?
C48 C41 H41A 120.4 . . ?
C18 C41 H41A 120.4 2_656 . ?
C54 C42 C18 121.3(5) . 2_656 ?
C54 C42 H42A 119.4 . . ?
C18 C42 H42A 119.4 2_656 . ?
N7 C43 O9 111.9(5) . . ?
N7 C43 C34 130.0(5) . . ?
O9 C43 C34 118.1(4) . . ?
C19 C44 C60 119.5(5) . . ?
C19 C44 H44A 120.2 . . ?
C60 C44 H44A 120.2 . . ?
O20 C45 O23 126.3(4) . . ?
O20 C45 C8 119.0(4) . . ?
O23 C45 C8 114.7(4) . . ?
O21 C46 O18 126.1(5) . . ?
O21 C46 C30 116.0(4) . . ?
O18 C46 C30 117.9(4) . . ?
O5 C47 O24 125.5(5) . . ?
O5 C47 C15 115.7(4) . . ?
O24 C47 C15 118.8(4) . . ?
C66 C48 C41 121.7(5) . . ?
C66 C48 H48A 119.2 . . ?
C41 C48 H48A 119.2 . . ?
C57 C49 C32 119.6(5) . . ?
C57 C49 H49A 120.2 . . ?
C32 C49 H49A 120.2 . . ?
C65 C50 C21 119.3(5) . . ?
C65 C50 H50A 120.4 . . ?
C21 C50 H50A 120.4 . . ?
C27 C51 C36 121.1(5) . . ?
C27 C51 H51A 119.4 . . ?
C36 C51 H51A 119.4 . . ?
N4 C52 O11 112.2(5) . . ?
N4 C52 C21 130.5(5) . . ?
O11 C52 C21 117.3(4) . . ?
C11 C53 C68 119.1(6) . . ?
C11 C53 H53A 120.4 . . ?
C68 C53 H53A 120.4 . . ?
C42 C54 C66 119.3(5) . . ?
C42 C54 C31 118.3(5) . . ?
C66 C54 C31 122.4(5) . . ?
C67 C55 C17 119.8(5) . . ?
C67 C55 H55A 120.1 . . ?
C17 C55 H55A 120.1 . . ?
C30 C56 C65 119.6(5) . . ?
C30 C56 H56A 120.2 . . ?
C65 C56 H56A 120.2 . . ?
C49 C57 C22 120.7(5) . . ?
C49 C57 H57A 119.7 . . ?
C22 C57 H57A 119.7 . . ?
C39 C58 C62 119.4(5) . . ?
C39 C58 C70 118.3(5) . . ?
C62 C58 C70 122.2(5) . . ?
C34 C59 C67 119.6(5) . . ?
C34 C59 H59A 120.2 . . ?
C67 C59 H59A 120.2 . . ?
C64 C60 C44 121.2(5) . . ?
C64 C60 H60A 119.4 . . ?
C44 C60 H60A 119.4 . . ?
C62 C61 C29 121.7(5) . . ?
C62 C61 H61A 119.2 . . ?
C29 C61 H61A 119.2 . . ?
C61 C62 C58 119.1(5) . . ?
C61 C62 H62A 120.5 . . ?
C58 C62 H62A 120.5 . . ?
C38 C63 C64 118.7(5) . . ?
C38 C63 C69 119.7(5) . . ?
C64 C63 C69 121.6(5) . . ?
C60 C64 C63 119.9(5) . . ?
C60 C64 H64A 120.1 . . ?
C63 C64 H64A 120.1 . . ?
C50 C65 C56 121.0(5) . . ?
C50 C65 H65A 119.5 . . ?
C56 C65 H65A 119.5 . . ?
C48 C66 C54 119.4(5) . . ?
C48 C66 H66A 120.3 . . ?
C54 C66 H66A 120.3 . . ?
C55 C67 C59 121.1(5) . . ?
C55 C67 H67A 119.4 . . ?
C59 C67 H67A 119.4 . . ?
C71 C68 C53 120.7(6) . . ?
C71 C68 H68A 119.6 . . ?
C53 C68 H68A 119.6 . . ?
N5 C69 O26 111.4(5) . . ?
N5 C69 C63 130.2(5) . . ?
O26 C69 C63 118.4(5) . . ?
N6 C70 O26 111.3(5) . . ?
N6 C70 C58 130.8(5) . . ?
O26 C70 C58 117.8(5) . . ?
C68 C71 C26 120.6(5) . . ?
C68 C71 H71A 119.7 . . ?
C26 C71 H71A 119.7 . . ?
N12 C72 C7 178.4(9) . . ?
C31 O11 C52 103.6(4) . . ?
C28 O12 Cu2 121.5(3) . 2_656 ?
C12 O13 Cu3 121.5(3) . . ?
C37 O14 Cu3 122.8(3) . . ?
C35 O15 Cu2 119.8(3) . . ?
C33 O16 Cu2 120.4(3) . . ?
C12 O17 Cu5 124.9(3) . . ?
C46 O18 Cu2 123.6(3) . . ?
C37 O19 Cu5 122.9(3) . . ?
C45 O20 Cu3 122.6(3) . 2_765 ?
C46 O21 Cu4 122.8(3) . . ?
C33 O22 Cu4 125.9(3) . . ?
C45 O23 Cu5 123.2(3) . 2_765 ?
C47 O24 Cu3 120.2(3) . . ?
C28 O25 Cu4 124.7(3) . 2_656 ?
C69 O26 C70 104.2(4) . . ?
Cu5 Cl2 Cu5 180.0 . 2_765 ?
Cu4 Cl1 Cu4 180.0 2_656 . ?
N16 C102 C100 171(2) . . ?
C102 C100 H10B 109.5 . . ?
C102 C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C102 C100 H10D 109.5 . . ?
H10B C100 H10D 109.5 . . ?
H10C C100 H10D 109.5 . . ?

_refine_diff_density_max         1.995
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.094



####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2101553'
loop_
_audit_author_name
_audit_author_address
z
;Harbin Institute of Technology
China
;
_audit_update_record             
;
2021-10-05 deposited with the CCDC.	2021-10-07 downloaded from the CCDC.
;
_audit_creation_date             2021-10-04
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H12 Cu N4 O5, H2 O, C3 H7 N O'
_chemical_formula_sum            'C19 H21 Cu N5 O7'
_chemical_formula_weight         494.95
_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'
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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   10.1215(5)
_cell_length_b                   20.6659(11)
_cell_length_c                   10.3207(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.249(2)
_cell_angle_gamma                90
_cell_volume                     2155.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6748
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.209
_shelx_estimated_absorpt_T_max   0.755
_shelx_estimated_absorpt_T_min   0.720
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 2006/1'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13566
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.500
_diffrn_reflns_theta_min         2.209
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5048
_reflns_number_total             6693
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6693
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+2.5092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1212
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H,H) groups, All O(H,H) groups
2. Restrained distances
 C18-N8 \\sim C18A-N8A
 with sigma of 0.02
 C18-O8 \\sim C18A-O8A
 with sigma of 0.02
 N8-O8 \\sim N8A-O8A
 with sigma of 0.04
 C1A-N8 \\sim C17-N8A
 with sigma of 0.02
 C1B-N8 \\sim C1C-N8A
 with sigma of 0.02
 C18-C1A \\sim C18A-C17
 with sigma of 0.04
 C18-C1B \\sim C18A-C1C
 with sigma of 0.04
 C1A-C1B \\sim C17-C1C
 with sigma of 0.04
3. Restrained planarity
 N8, C18, O8, C1A, C1B
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(N8A) \\sim Ueq, Uanis(C18A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 N8, C18, O8, C1A, C1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(N8A)=Sof(C18A)=Sof(H18A)=Sof(O8A)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=1-FVAR(1)
 Sof(C18)=Sof(H18)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=
 Sof(H1BB)=Sof(H1BC)=Sof(N8)=Sof(O8)=FVAR(1)
 Fixed Sof: H3A(0.5) H3B(0.5) H6A(0.5) H6B(0.5) H6C(0.5) H6D(0.5) H7B(0.5)
7.a Riding coordinates:
 N3(H3A,H3B), N6(H6A,H6B)
7.b Free rotating group:
 O6(H6C,H6D), O7(H7A,H7B)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C13(H13), C14(H14),
 C18(H18), C18A(H18A)
7.d Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C9(C10,C11,C12,C13,C14)
7.e Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C17(H17A,H17B,H17C), C1C(H1CA,H1CB,
 H1CC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.01759(3) 0.56028(2) -0.03812(3) 0.01105(8) Uani 1 1 d . . . . .
O1 O 1.06774(17) 0.57013(8) 0.14738(16) 0.0170(3) Uani 1 1 d . . . . .
O2 O 0.95121(17) 0.53327(8) -0.21192(17) 0.0176(3) Uani 1 1 d . . . . .
O3 O 0.83375(17) 0.57446(9) 0.00372(18) 0.0195(4) Uani 1 1 d . . . . .
O4 O 1.19431(17) 0.52701(8) -0.07584(17) 0.0178(4) Uani 1 1 d . . . . .
O5 O 1.06435(19) 0.66116(8) -0.0738(2) 0.0170(4) Uani 1 1 d . . . . .
C1 C 1.11872(16) 0.54542(7) 0.36746(11) 0.0145(4) Uani 1 1 d G . . . .
C2 C 1.11732(17) 0.61040(6) 0.40209(12) 0.0166(5) Uani 1 1 d G . . . .
H2 H 1.090445 0.642190 0.339531 0.020 Uiso 1 1 calc R U . . .
C3 C 1.15525(17) 0.62888(5) 0.52826(14) 0.0170(5) Uani 1 1 d G . . . .
C4 C 1.19457(17) 0.58238(7) 0.61980(11) 0.0193(5) Uani 1 1 d G . . . .
H4 H 1.220493 0.595004 0.706031 0.023 Uiso 1 1 calc R U . . .
C5 C 1.19597(18) 0.51739(6) 0.58517(13) 0.0200(5) Uani 1 1 d G . . . .
H5 H 1.222849 0.485605 0.647737 0.024 Uiso 1 1 calc R U . . .
C6 C 1.15805(17) 0.49891(5) 0.45901(14) 0.0183(5) Uani 1 1 d G . . . .
H6 H 1.159003 0.454497 0.435339 0.022 Uiso 1 1 calc R U . . .
C7 C 1.0749(2) 0.52566(11) 0.2319(2) 0.0135(4) Uani 1 1 d . . . . .
C8 C 1.1464(3) 0.69713(12) 0.5695(2) 0.0185(5) Uani 1 1 d . . . . .
N1 N 1.1088(2) 0.71640(10) 0.6834(2) 0.0209(5) Uani 1 1 d . . . . .
N2 N 1.1721(3) 0.750000 0.4953(3) 0.0208(6) Uani 1 2 d S T P . .
N3 N 1.2359(4) 0.750000 0.3764(3) 0.0321(8) Uani 1 2 d S T P . .
H3A H 1.180283 0.767390 0.313356 0.048 Uiso 0.5 1 d R U P . .
H3B H 1.256233 0.708660 0.354646 0.048 Uiso 0.5 1 d R U P . .
C9 C 0.63376(12) 0.54910(7) 0.09769(16) 0.0155(5) Uani 1 1 d G . . . .
C10 C 0.58890(14) 0.61188(6) 0.07503(16) 0.0176(5) Uani 1 1 d G . . . .
H10 H 0.642594 0.642047 0.032618 0.021 Uiso 1 1 calc R U . . .
C11 C 0.46547(14) 0.63053(6) 0.11443(17) 0.0172(5) Uani 1 1 d G . . . .
C12 C 0.38690(12) 0.58640(7) 0.17648(18) 0.0207(5) Uani 1 1 d G . . . .
H12 H 0.302547 0.599140 0.203406 0.025 Uiso 1 1 calc R U . . .
C13 C 0.43177(14) 0.52362(7) 0.19914(17) 0.0224(5) Uani 1 1 d G . . . .
H13 H 0.378071 0.493453 0.241551 0.027 Uiso 1 1 calc R U . . .
C14 C 0.55520(15) 0.50497(6) 0.15974(17) 0.0184(5) Uani 1 1 d G . . . .
H14 H 0.585857 0.462062 0.175229 0.022 Uiso 1 1 calc R U . . .
C15 C 0.7683(2) 0.53056(12) 0.0556(2) 0.0150(4) Uani 1 1 d . . . . .
C16 C 0.4188(2) 0.69722(12) 0.0944(3) 0.0176(5) Uani 1 1 d . . . . .
N4 N 0.2990(2) 0.71622(10) 0.0546(2) 0.0203(5) Uani 1 1 d . . . . .
N5 N 0.4977(3) 0.750000 0.1200(3) 0.0182(6) Uani 1 2 d S T P . .
N6 N 0.6240(3) 0.750000 0.1824(4) 0.0311(8) Uani 1 2 d S T P . .
H6A H 0.646530 0.708870 0.206159 0.047 Uiso 0.5 1 d R U P . .
H6B H 0.623480 0.775480 0.254259 0.047 Uiso 0.5 1 d R U P . .
H5A H 1.124(3) 0.6741(16) -0.032(3) 0.030(9) Uiso 1 1 d . . . . .
H5B H 1.069(4) 0.6729(19) -0.146(4) 0.048(12) Uiso 1 1 d . . . . .
O6 O 0.8588(3) 0.750000 0.0068(4) 0.0429(8) Uani 1 2 d GS T P . .
H6C H 0.919055 0.773180 0.047828 0.064 Uiso 0.5 1 d G U P . .
H6D H 0.896161 0.716441 -0.026415 0.064 Uiso 0.5 1 d G U P . .
O7 O 0.9600(5) 0.750000 0.2767(5) 0.0684(12) Uani 1 2 d GS T P . .
H7A H 0.946041 0.749922 0.195776 0.103 Uiso 1 2 d G U P . .
H7B H 0.902150 0.721545 0.299053 0.103 Uiso 0.5 1 d G U P . .
C18 C 0.7296(11) 0.6673(3) 0.4719(12) 0.114(4) Uani 0.569(6) 1 d D . P A 1
H18 H 0.674200 0.660978 0.395601 0.137 Uiso 0.569(6) 1 calc R U P A 1
C1A C 0.5232(11) 0.6304(7) 0.5510(14) 0.147(7) Uani 0.569(6) 1 d D . P A 1
H1AA H 0.464027 0.667982 0.547624 0.221 Uiso 0.569(6) 1 calc R U P A 1
H1AB H 0.500188 0.601837 0.622078 0.221 Uiso 0.569(6) 1 calc R U P A 1
H1AC H 0.513474 0.606783 0.468620 0.221 Uiso 0.569(6) 1 calc R U P A 1
C1B C 0.7118(18) 0.6556(10) 0.7105(19) 0.089(5) Uani 0.569(6) 1 d D . P A 1
H1BA H 0.731734 0.611859 0.742673 0.133 Uiso 0.569(6) 1 calc R U P A 1
H1BB H 0.645209 0.675470 0.763213 0.133 Uiso 0.569(6) 1 calc R U P A 1
H1BC H 0.792668 0.681772 0.716283 0.133 Uiso 0.569(6) 1 calc R U P A 1
N8 N 0.6598(7) 0.6521(3) 0.5726(9) 0.0629(19) Uani 0.569(6) 1 d D . P A 1
O8 O 0.8187(10) 0.6830(4) 0.4441(11) 0.175(5) Uani 0.569(6) 1 d D . P A 1
N8A N 0.6199(11) 0.6776(5) 0.6373(11) 0.070(3) Uani 0.431(6) 1 d D U P A 2
C18A C 0.6013(16) 0.6834(6) 0.5083(13) 0.091(4) Uani 0.431(6) 1 d D U P A 2
H18A H 0.679507 0.676665 0.463496 0.109 Uiso 0.431(6) 1 calc R U P A 2
O8A O 0.5116(10) 0.6947(4) 0.4418(9) 0.095(4) Uani 0.431(6) 1 d D U P A 2
C17 C 0.7483(19) 0.6641(13) 0.703(2) 0.080(6) Uani 0.431(6) 1 d D U P A 2
H17A H 0.748318 0.620286 0.738758 0.120 Uiso 0.431(6) 1 calc R U P A 2
H17B H 0.765653 0.695459 0.772860 0.120 Uiso 0.431(6) 1 calc R U P A 2
H17C H 0.817459 0.667614 0.640232 0.120 Uiso 0.431(6) 1 calc R U P A 2
C1C C 0.5032(15) 0.6836(8) 0.7162(16) 0.125(7) Uani 0.431(6) 1 d D . P A 2
H1CA H 0.423669 0.689859 0.658838 0.187 Uiso 0.431(6) 1 calc R U P A 2
H1CB H 0.514714 0.720734 0.774691 0.187 Uiso 0.431(6) 1 calc R U P A 2
H1CC H 0.493637 0.644047 0.767300 0.187 Uiso 0.431(6) 1 calc R U P A 2


_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 Cu1 2.6429(6) 3_765 ?
Cu1 O1 1.9632(17) . ?
Cu1 O2 1.9605(17) . ?
Cu1 O3 1.9560(17) . ?
Cu1 O4 1.9754(17) . ?
Cu1 O5 2.1740(18) . ?
O1 C7 1.267(3) . ?
O2 C7 1.261(3) 3_765 ?
O3 C15 1.261(3) . ?
O4 C15 1.262(3) 3_765 ?
O5 H5A 0.77(4) . ?
O5 H5B 0.79(4) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C7 1.500(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 C8 1.477(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C8 N1 1.318(3) . ?
C8 N2 1.367(3) . ?
N1 N1 1.389(4) 4_575 ?
N2 N3 1.418(4) . ?
N3 H3A 0.9098 4_575 ?
N3 H3A 0.9099 . ?
N3 H3B 0.9098 4_575 ?
N3 H3B 0.9099 . ?
C9 C10 1.3900 . ?
C9 C14 1.3900 . ?
C9 C15 1.502(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C11 C16 1.468(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C16 N4 1.318(3) . ?
C16 N5 1.369(3) . ?
N4 N4 1.396(4) 4_575 ?
N5 N6 1.399(4) . ?
N6 H6A 0.9101 . ?
N6 H6A 0.9101 4_575 ?
N6 H6B 0.9101 4_575 ?
N6 H6B 0.9101 . ?
O6 H6C 0.87(6) 4_575 ?
O6 H6C 0.8666 . ?
O6 H6D 0.8697 . ?
O6 H6D 0.87(8) 4_575 ?
O7 H7A 0.8394 . ?
O7 H7B 0.8698 . ?
O7 H7B 0.87(11) 4_575 ?
C18 H18 0.9500 . ?
C18 N8 1.327(11) . ?
C18 O8 1.015(11) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A N8 1.459(12) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1B N8 1.491(18) . ?
N8A C18A 1.339(13) . ?
N8A C17 1.457(17) . ?
N8A C1C 1.478(16) . ?
C18A H18A 0.9500 . ?
C18A O8A 1.131(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 Cu1 80.75(5) . 3_765 ?
O1 Cu1 O4 92.37(7) . . ?
O1 Cu1 O5 91.09(7) . . ?
O2 Cu1 Cu1 87.65(5) . 3_765 ?
O2 Cu1 O1 167.95(7) . . ?
O2 Cu1 O4 89.30(7) . . ?
O2 Cu1 O5 100.64(7) . . ?
O3 Cu1 Cu1 85.96(5) . 3_765 ?
O3 Cu1 O1 88.04(8) . . ?
O3 Cu1 O2 87.92(8) . . ?
O3 Cu1 O4 168.22(7) . . ?
O3 Cu1 O5 96.47(7) . . ?
O4 Cu1 Cu1 82.49(5) . 3_765 ?
O4 Cu1 O5 95.29(7) . . ?
O5 Cu1 Cu1 171.41(6) . 3_765 ?
C7 O1 Cu1 126.75(16) . . ?
C7 O2 Cu1 118.87(16) 3_765 . ?
C15 O3 Cu1 121.02(16) . . ?
C15 O4 Cu1 124.18(16) 3_765 . ?
Cu1 O5 H5A 114(3) . . ?
Cu1 O5 H5B 119(3) . . ?
H5A O5 H5B 110(4) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C7 119.74(13) . . ?
C6 C1 C7 120.25(13) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C8 120.93(13) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C8 118.96(13) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
O1 C7 C1 116.58(19) . . ?
O2 C7 O1 125.8(2) 3_765 . ?
O2 C7 C1 117.6(2) 3_765 . ?
N1 C8 C3 124.8(2) . . ?
N1 C8 N2 109.4(2) . . ?
N2 C8 C3 125.8(2) . . ?
C8 N1 N1 107.58(14) . 4_575 ?
C8 N2 C8 106.1(3) . 4_575 ?
C8 N2 N3 126.49(15) 4_575 . ?
C8 N2 N3 126.49(15) . . ?
N2 N3 H3A 109.0 . . ?
N2 N3 H3A 109.0(2) . 4_575 ?
N2 N3 H3B 109.5 . . ?
N2 N3 H3B 109.51(2) . 4_575 ?
H3A N3 H3A 46.5 . 4_575 ?
H3A N3 H3B 109.5 4_575 4_575 ?
H3A N3 H3B 65.9 . 4_575 ?
H3A N3 H3B 109.5 . . ?
H3B N3 H3A 65.9 . 4_575 ?
H3B N3 H3B 139.7 . 4_575 ?
C10 C9 C14 120.0 . . ?
C10 C9 C15 118.84(13) . . ?
C14 C9 C15 121.16(13) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C16 120.44(13) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 C16 119.54(13) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0 . . ?
C13 C14 H14 120.0 . . ?
O3 C15 O4 126.1(2) . 3_765 ?
O3 C15 C9 116.5(2) . . ?
O4 C15 C9 117.4(2) 3_765 . ?
N4 C16 C11 127.4(2) . . ?
N4 C16 N5 109.8(2) . . ?
N5 C16 C11 122.8(2) . . ?
C16 N4 N4 107.34(14) . 4_575 ?
C16 N5 C16 105.7(3) 4_575 . ?
C16 N5 N6 126.66(15) . . ?
C16 N5 N6 126.66(15) 4_575 . ?
N5 N6 H6A 109.41(3) . 4_575 ?
N5 N6 H6A 109.4 . . ?
N5 N6 H6B 109.1 . . ?
N5 N6 H6B 109.11(17) . 4_575 ?
H6A N6 H6A 138.1 . 4_575 ?
H6A N6 H6B 109.5 4_575 4_575 ?
H6A N6 H6B 109.5 . . ?
H6A N6 H6B 41.6 . 4_575 ?
H6B N6 H6A 41.6 . 4_575 ?
H6B N6 H6B 70.7 . 4_575 ?
H6C O6 H6C 67.1 . 4_575 ?
H6C O6 H6D 108.9 4_575 4_575 ?
H6C O6 H6D 56.1 . 4_575 ?
H6C O6 H6D 108.9 . . ?
H6D O6 H6C 56.1 . 4_575 ?
H6D O6 H6D 105.8 . 4_575 ?
H7A O7 H7B 100.8 . 4_575 ?
H7A O7 H7B 100.7 . . ?
H7B O7 H7B 85.1 . 4_575 ?
N8 C18 H18 107.5 . . ?
O8 C18 H18 107.5 . . ?
O8 C18 N8 144.9(16) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
N8 C1A H1AA 109.5 . . ?
N8 C1A H1AB 109.5 . . ?
N8 C1A H1AC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
N8 C1B H1BA 109.5 . . ?
N8 C1B H1BB 109.5 . . ?
N8 C1B H1BC 109.5 . . ?
C18 N8 C1A 119.7(11) . . ?
C18 N8 C1B 124.1(12) . . ?
C1A N8 C1B 116.2(11) . . ?
C18A N8A C17 123.3(16) . . ?
C18A N8A C1C 117.9(12) . . ?
C17 N8A C1C 118.8(14) . . ?
N8A C18A H18A 113.4 . . ?
O8A C18A N8A 133.3(16) . . ?
O8A C18A H18A 113.4 . . ?
N8A C17 H17A 109.5 . . ?
N8A C17 H17B 109.5 . . ?
N8A C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N8A C1C H1CA 109.5 . . ?
N8A C1C H1CB 109.5 . . ?
N8A C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5A N4 0.77(4) 2.12(4) 2.887(3) 171(3) 1_655 yes
O5 H5B N1 0.79(4) 2.04(4) 2.813(3) 168(4) 1_554 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C7 O2 -1.2(4) . . . 3_765 ?
Cu1 O1 C7 C1 178.68(13) . . . . ?
Cu1 O3 C15 O4 -6.6(4) . . . 3_765 ?
Cu1 O3 C15 C9 173.10(14) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C8 -176.06(18) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C1 C7 O1 15.9(2) . . . . ?
C2 C1 C7 O2 -164.22(16) . . . 3_765 ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C8 N1 140.9(2) . . . . ?
C2 C3 C8 N2 -37.1(3) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C8 N1 N1 -177.86(19) . . . 4_575 ?
C3 C8 N2 C8 177.54(13) . . . 4_575 ?
C3 C8 N2 N3 -13.2(5) . . . . ?
C4 C3 C8 N1 -35.2(3) . . . . ?
C4 C3 C8 N2 146.7(3) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C1 C7 O1 -165.40(16) . . . . ?
C6 C1 C7 O2 14.5(3) . . . 3_765 ?
C7 C1 C2 C3 178.69(16) . . . . ?
C7 C1 C6 C5 -178.68(16) . . . . ?
C8 C3 C4 C5 176.14(18) . . . . ?
N1 C8 N2 C8 -0.8(4) . . . 4_575 ?
N1 C8 N2 N3 168.5(3) . . . . ?
N2 C8 N1 N1 0.5(3) . . . 4_575 ?
C9 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C16 178.20(19) . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C10 C9 C15 O3 1.3(3) . . . . ?
C10 C9 C15 O4 -179.03(17) . . . 3_765 ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C16 N4 138.1(2) . . . . ?
C10 C11 C16 N5 -44.0(3) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C16 N4 N4 177.8(2) . . . 4_575 ?
C11 C16 N5 C16 -177.75(13) . . . 4_575 ?
C11 C16 N5 N6 -8.7(5) . . . . ?
C12 C11 C16 N4 -43.6(3) . . . . ?
C12 C11 C16 N5 134.2(2) . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C14 C9 C10 C11 0.0 . . . . ?
C14 C9 C15 O3 -177.90(17) . . . . ?
C14 C9 C15 O4 1.8(3) . . . 3_765 ?
C15 C9 C10 C11 -179.19(17) . . . . ?
C15 C9 C14 C13 179.17(18) . . . . ?
C16 C11 C12 C13 -178.22(19) . . . . ?
N4 C16 N5 C16 0.4(4) . . . 4_575 ?
N4 C16 N5 N6 169.5(3) . . . . ?
N5 C16 N4 N4 -0.3(2) . . . 4_575 ?
O8 C18 N8 C1A 180.00(6) . . . . ?
O8 C18 N8 C1B 0.00(6) . . . . ?
C17 N8A C18A O8A -178.3(18) . . . . ?
C1C N8A C18A O8A 3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
