# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2022346'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'C64 H68 Cu4 N12 O14, 4(ClO4), 1.5(C0.50 H2 O0.50),8(H2 O)'
_chemical_formula_sum            'C65 H88 Cl4 Cu4 N12 O39'
_chemical_formula_iupac          ?
_chemical_formula_weight         2057.43

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.172(4)
_cell_length_b                   18.286(5)
_cell_length_c                   18.415(5)
_cell_angle_alpha                118.725(3)
_cell_angle_beta                 99.565(4)
_cell_angle_gamma                99.527(4)
_cell_volume                     4236.(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6789
_cell_measurement_theta_min      2.1924
_cell_measurement_theta_max      22.6471
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2116

_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Graphite

_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            52282
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_unetI/netI     0.1294
_diffrn_reflns_theta_min         1.29
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_full        25.18
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             15123
_reflns_number_gt                8565
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1902
_refine_ls_R_factor_gt           0.1175
_refine_ls_wR_factor_gt          0.2837
_refine_ls_wR_factor_ref         0.3210
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.075
_refine_ls_number_reflns         15123
_refine_ls_number_parameters     1085
_refine_ls_number_restraints     7
_refine_ls_number_constraints    145
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1047P)²+63.7258P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.758
_refine_diff_density_min         -1.389
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 -0.54218(9) -0.32824(10) -0.08220(10) 0.0373(4) Uani d . . . 1 . .
Cu Cu2 0.00661(9) 0.01025(9) 0.28008(9) 0.0301(4) Uani d . . . 1 . .
Cu Cu3 0.49987(9) 0.22633(10) 0.49102(9) 0.0312(4) Uani d . . . 1 . .
Cu Cu4 1.04585(9) 0.58527(10) 0.83340(10) 0.0355(4) Uani d . . . 1 . .
O O1 -0.4327(6) -0.3855(6) -0.1418(6) 0.052(2) Uani d . . . 1 . .
H H1A -0.3726 -0.3576 -0.1321 0.077 Uiso d U . R 1 . .
H H1B -0.4544 -0.4037 -0.1985 0.077 Uiso d U . R 1 . .
O O2 -0.4452(6) -0.2349(5) 0.0167(5) 0.041(2) Uani d . . . 1 . .
O O3 -0.5619(5) -0.1884(6) 0.0625(6) 0.048(2) Uani d . . . 1 . .
O O4 -0.3160(5) -0.0981(5) 0.1584(5) 0.0289(18) Uani d . . . 1 . .
O O5 -0.1269(5) -0.0545(5) 0.2168(5) 0.0301(18) Uani d . . . 1 . .
O O6 -0.1249(5) 0.0717(6) 0.3281(5) 0.037(2) Uani d . . . 1 . .
O O7 0.0540(6) -0.1027(5) 0.1812(5) 0.043(2) Uani d . . . 1 . .
H H7A 0.1016 -0.0946 0.159 0.065 Uiso d U . R 1 . .
H H7B 0.0081 -0.1019 0.143 0.065 Uiso d U . R 1 . .
O O8 0.4549(6) 0.3279(5) 0.6038(5) 0.042(2) Uani d . . . 1 . .
H H8A 0.4692 0.3253 0.6523 0.063 Uiso d U . R 1 . .
H H8B 0.3936 0.2972 0.5823 0.063 Uiso d U . R 1 . .
O O9 0.6331(5) 0.2895(5) 0.5538(5) 0.0339(19) Uani d . . . 1 . .
O O10 0.6301(5) 0.1761(6) 0.4285(6) 0.042(2) Uani d . . . 1 . .
O O11 0.8217(5) 0.3458(5) 0.5996(5) 0.0265(17) Uani d . . . 1 . .
O O12 0.9470(4) 0.4866(5) 0.7372(5) 0.0324(19) Uani d . . . 1 . .
O O13 1.0659(5) 0.4402(6) 0.6918(6) 0.043(2) Uani d . . . 1 . .
O O14 0.9344(6) 0.6416(6) 0.8870(6) 0.049(2) Uani d . . . 1 . .
H H14A 0.8801 0.6139 0.8893 0.074 Uiso d U . R 1 . .
H H14B 0.9155 0.6338 0.8336 0.074 Uiso d U . R 1 . .
N N1 -0.5587(7) -0.2686(7) -0.1482(6) 0.042(3) Uani d . . . 1 . .
N N2 -0.6573(7) -0.4176(8) -0.1771(7) 0.050(3) Uani d . . . 1 . .
N N3 -0.5669(7) -0.4045(7) -0.0335(7) 0.042(3) Uani d . . . 1 . .
N N4 0.0247(6) 0.0776(6) 0.2245(6) 0.031(2) Uani d . . . 1 . .
N N5 0.1225(6) 0.1096(6) 0.3743(6) 0.028(2) Uani d . . . 1 . .
N N6 0.0227(6) -0.0353(6) 0.3579(6) 0.031(2) Uani d . . . 1 . .
N N7 0.4844(6) 0.2849(7) 0.4250(7) 0.038(2) Uani d . . . 1 . .
N N8 0.3834(6) 0.1345(6) 0.3956(6) 0.029(2) Uani d . . . 1 . .
N N9 0.4845(6) 0.1469(6) 0.5358(6) 0.034(2) Uani d . . . 1 . .
N N10 1.0680(7) 0.6574(7) 0.7805(8) 0.042(3) Uani d . . . 1 . .
N N11 1.1587(7) 0.6812(7) 0.9261(8) 0.048(3) Uani d . . . 1 . .
N N12 1.0691(7) 0.5347(7) 0.9064(7) 0.041(3) Uani d . . . 1 . .
C C1 -0.5292(10) -0.1831(11) -0.1205(10) 0.057(4) Uani d . . . 1 . .
H H1 -0.4896 -0.144 -0.0634 0.068 Uiso calc U . R 1 . .
C C2 -0.5543(12) -0.1513(12) -0.1717(11) 0.062(4) Uani d . . . 1 . .
H H2 -0.5333 -0.0906 -0.1493 0.075 Uiso calc U . R 1 . .
C C3 -0.6077(13) -0.2037(13) -0.2523(13) 0.076(5) Uani d . . . 1 . .
H H3 -0.6234 -0.181 -0.288 0.091 Uiso calc U . R 1 . .
C C4 -0.6402(12) -0.2917(13) -0.2842(11) 0.073(5) Uani d . . . 1 . .
H H4 -0.6796 -0.3302 -0.3414 0.088 Uiso calc U . R 1 . .
C C5 -0.6140(9) -0.3231(9) -0.2304(9) 0.047(3) Uani d . . . 1 . .
C C6 -0.6468(11) -0.4176(9) -0.2553(9) 0.052(4) Uani d . . . 1 . .
H H6A -0.7071 -0.4475 -0.301 0.063 Uiso calc U . R 1 . .
H H6B -0.6006 -0.4484 -0.2775 0.063 Uiso calc U . R 1 . .
C C7 -0.6558(10) -0.5018(9) -0.1824(9) 0.056(4) Uani d . . . 1 . .
H H7C -0.7185 -0.5441 -0.2132 0.067 Uiso calc U . R 1 . .
H H7D -0.6113 -0.5269 -0.2138 0.067 Uiso calc U . R 1 . .
C C8 -0.6263(9) -0.4818(9) -0.0914(9) 0.047(3) Uani d . . . 1 . .
C C9 -0.6610(10) -0.5419(10) -0.0686(10) 0.057(4) Uani d . . . 1 . .
H H9 -0.7044 -0.5968 -0.1103 0.068 Uiso calc U . R 1 . .
C C10 -0.6298(11) -0.5180(11) 0.0165(11) 0.065(5) Uani d . . . 1 . .
H H10 -0.6494 -0.5577 0.0339 0.078 Uiso calc U . R 1 . .
C C11 -0.5712(11) -0.4378(11) 0.0754(11) 0.062(4) Uani d . . . 1 . .
H H11 -0.552 -0.4199 0.1347 0.074 Uiso calc U . R 1 . .
C C12 -0.5402(9) -0.3835(9) 0.0488(9) 0.046(3) Uani d . . . 1 . .
H H12 -0.4978 -0.328 0.0903 0.056 Uiso calc U . R 1 . .
C C13 -0.4760(8) -0.1781(8) 0.0715(8) 0.036(3) Uani d . . . 1 . .
C C14 -0.4083(7) -0.1020(8) 0.1484(8) 0.035(3) Uani d . . . 1 . .
C C15 -0.4193(8) -0.0304(8) 0.2122(9) 0.040(3) Uani d . . . 1 . .
H H15 -0.4765 -0.0172 0.2186 0.048 Uiso calc U . R 1 . .
C C16 -0.3293(7) 0.0219(8) 0.2682(8) 0.035(3) Uani d . . . 1 . .
H H16 -0.3146 0.0769 0.3199 0.042 Uiso calc U . R 1 . .
C C17 -0.2682(8) -0.0210(8) 0.2344(7) 0.030(3) Uani d . . . 1 . .
C C18 -0.1676(8) 0.0014(8) 0.2610(8) 0.029(3) Uani d . . . 1 . .
C C19 -0.0087(9) 0.0497(9) 0.1405(9) 0.043(3) Uani d . . . 1 . .
H H19 -0.0513 -0.0067 0.1033 0.051 Uiso calc U . R 1 . .
C C20 0.0172(11) 0.1007(11) 0.1059(11) 0.058(4) Uani d . . . 1 . .
H H20 -0.0075 0.0794 0.0462 0.07 Uiso calc U . R 1 . .
C C21 0.0804(10) 0.1843(10) 0.1613(10) 0.055(4) Uani d . . . 1 . .
H H21 0.1013 0.2196 0.1395 0.066 Uiso calc U . R 1 . .
C C22 0.1111(9) 0.2134(9) 0.2476(10) 0.049(4) Uani d . . . 1 . .
H H22 0.1519 0.2703 0.2865 0.059 Uiso calc U . R 1 . .
C C23 0.0832(7) 0.1609(8) 0.2778(8) 0.034(3) Uani d . . . 1 . .
C C24 0.1114(7) 0.1868(8) 0.3710(7) 0.031(3) Uani d . . . 1 . .
H H24A 0.1708 0.2338 0.4022 0.037 Uiso calc U . R 1 . .
H H24B 0.0631 0.2083 0.3987 0.037 Uiso calc U . R 1 . .
C C25 0.1120(8) 0.1137(8) 0.4534(8) 0.033(3) Uani d . . . 1 . .
H H25A 0.0638 0.1431 0.4725 0.039 Uiso calc U . R 1 . .
H H25B 0.1716 0.1476 0.4998 0.039 Uiso calc U . R 1 . .
C C26 0.0836(7) 0.0216(7) 0.4361(7) 0.027(2) Uani d . . . 1 . .
C C27 0.1175(8) -0.0017(9) 0.4938(8) 0.038(3) Uani d . . . 1 . .
H H27 0.162 0.0397 0.5479 0.046 Uiso calc U . R 1 . .
C C28 0.0833(9) -0.0906(9) 0.4694(9) 0.042(3) Uani d . . . 1 . .
H H28 0.1048 -0.1095 0.5072 0.051 Uiso calc U . R 1 . .
C C29 0.0197(8) -0.1474(9) 0.3914(9) 0.042(3) Uani d . . . 1 . .
H H29 -0.0037 -0.2064 0.3748 0.05 Uiso calc U . R 1 . .
C C30 -0.0113(8) -0.1201(8) 0.3360(9) 0.041(3) Uani d . . . 1 . .
H H30 -0.0566 -0.1604 0.2821 0.049 Uiso calc U . R 1 . .
C C31 0.2086(7) 0.0877(7) 0.3547(8) 0.028(3) Uani d . . . 1 . .
H H31A 0.2081 0.0787 0.2971 0.034 Uiso calc U . R 1 . .
H H31B 0.2083 0.032 0.3515 0.034 Uiso calc U . R 1 . .
C C32 0.2975(7) 0.1554(8) 0.4195(8) 0.030(3) Uani d . . . 1 . .
H H32A 0.2963 0.212 0.4255 0.036 Uiso calc U . R 1 . .
H H32B 0.3003 0.1617 0.4763 0.036 Uiso calc U . R 1 . .
C C33 0.3925(7) 0.1388(8) 0.3191(8) 0.036(3) Uani d . . . 1 . .
H H33A 0.332 0.1091 0.2737 0.044 Uiso calc U . R 1 . .
H H33B 0.4392 0.1096 0.2955 0.044 Uiso calc U . R 1 . .
C C34 0.4230(8) 0.2333(8) 0.3466(8) 0.034(3) Uani d . . . 1 . .
C C35 0.3931(10) 0.2643(11) 0.2939(9) 0.052(4) Uani d . . . 1 . .
H H35 0.3487 0.227 0.2389 0.063 Uiso calc U . R 1 . .
C C36 0.4311(11) 0.3527(11) 0.3252(11) 0.061(4) Uani d . . . 1 . .
H H36 0.4121 0.377 0.2918 0.073 Uiso calc U . R 1 . .
C C37 0.4941(13) 0.4024(11) 0.4022(11) 0.065(4) Uani d . . . 1 . .
H H37 0.5219 0.4617 0.4222 0.078 Uiso calc U . R 1 . .
C C38 0.5199(9) 0.3697(9) 0.4535(10) 0.048(3) Uani d . . . 1 . .
H H38 0.5629 0.4071 0.5093 0.058 Uiso calc U . R 1 . .
C C39 0.5174(8) 0.1676(8) 0.6183(8) 0.039(3) Uani d . . . 1 . .
H H39 0.5633 0.2214 0.6584 0.047 Uiso calc U . R 1 . .
C C40 0.4862(9) 0.1131(10) 0.6452(9) 0.046(3) Uani d . . . 1 . .
H H40 0.5106 0.1293 0.7035 0.055 Uiso calc U . R 1 . .
C C41 0.4192(8) 0.0341(9) 0.5882(9) 0.043(3) Uani d . . . 1 . .
H H41 0.3964 -0.004 0.6065 0.052 Uiso calc U . R 1 . .
C C42 0.3866(8) 0.0127(8) 0.5035(8) 0.036(3) Uani d . . . 1 . .
H H42 0.3411 -0.041 0.4622 0.043 Uiso calc U . R 1 . .
C C43 0.4209(8) 0.0699(8) 0.4802(8) 0.034(3) Uani d . . . 1 . .
C C44 0.3931(8) 0.0508(7) 0.3897(8) 0.032(3) Uani d . . . 1 . .
H H44A 0.3332 0.0045 0.3564 0.038 Uiso calc U . R 1 . .
H H44B 0.4412 0.0312 0.3606 0.038 Uiso calc U . R 1 . .
C C45 0.6735(7) 0.2441(8) 0.5003(8) 0.031(3) Uani d . . . 1 . .
C C46 0.7754(7) 0.2735(8) 0.5227(8) 0.029(3) Uani d . . . 1 . .
C C47 0.8364(7) 0.2403(8) 0.4775(8) 0.035(3) Uani d . . . 1 . .
H H47 0.8206 0.1909 0.4208 0.043 Uiso calc U . R 1 . .
C C48 0.9283(7) 0.2941(8) 0.5316(7) 0.033(3) Uani d . . . 1 . .
H H48 0.986 0.2873 0.5197 0.04 Uiso calc U . R 1 . .
C C49 0.9144(7) 0.3571(8) 0.6039(8) 0.031(3) Uani d . . . 1 . .
C C50 0.9821(8) 0.4328(9) 0.6809(8) 0.040(3) Uani d . . . 1 . .
C C51 1.0409(9) 0.6305(10) 0.6976(11) 0.051(4) Uani d . . . 1 . .
H H51 1.0032 0.5725 0.6577 0.062 Uiso calc U . R 1 . .
C C52 1.0668(11) 0.6864(12) 0.6665(12) 0.067(5) Uani d . . . 1 . .
H H52 1.0452 0.6667 0.6069 0.08 Uiso calc U . R 1 . .
C C53 1.1223(13) 0.7675(12) 0.7232(14) 0.072(5) Uani d . . . 1 . .
H H53 1.1418 0.805 0.7033 0.087 Uiso calc U . R 1 . .
C C54 1.1507(12) 0.7962(11) 0.8081(13) 0.071(5) Uani d . . . 1 . .
H H54 1.1885 0.8541 0.8485 0.085 Uiso calc U . R 1 . .
C C55 1.1233(9) 0.7392(9) 0.8354(10) 0.053(4) Uani d . . . 1 . .
C C56 1.1524(10) 0.7602(9) 0.9283(9) 0.056(4) Uani d . . . 1 . .
H H56A 1.2135 0.805 0.9601 0.067 Uiso calc U . R 1 . .
H H56B 1.1058 0.783 0.9581 0.067 Uiso calc U . R 1 . .
C C57 1.1508(9) 0.6840(9) 1.0068(8) 0.051(4) Uani d . . . 1 . .
H H57A 1.1022 0.7119 1.0274 0.061 Uiso calc U . R 1 . .
H H57B 1.2109 0.7178 1.0526 0.061 Uiso calc U . R 1 . .
C C58 1.1249(9) 0.5904(10) 0.9853(9) 0.049(4) Uani d . . . 1 . .
C C59 1.1535(10) 0.5630(11) 1.0432(9) 0.053(4) Uani d . . . 1 . .
H H59 1.1916 0.6045 1.1003 0.064 Uiso calc U . R 1 . .
C C60 1.1273(10) 0.4799(11) 1.0175(10) 0.055(4) Uani d . . . 1 . .
H H60 1.1482 0.4617 1.0561 0.065 Uiso calc U . R 1 . .
C C61 1.0696(10) 0.4186(11) 0.9352(10) 0.055(4) Uani d . . . 1 . .
H H61 1.0505 0.3586 0.9161 0.066 Uiso calc U . R 1 . .
C C62 1.0409(8) 0.4495(9) 0.8818(9) 0.043(3) Uani d . . . 1 . .
H H62 0.9998 0.4092 0.8256 0.051 Uiso calc U . R 1 . .
C C63 1.2491(14) 0.6607(13) 0.9206(11) 0.090(6) Uiso d . . D 1 . .
H H63A 1.2606 0.6303 0.952 0.108 Uiso calc U . R 1 . .
H H63B 1.2997 0.7158 0.9499 0.108 Uiso calc U . R 1 . .
C C64 1.2534(15) 0.6048(13) 0.8293(11) 0.098(6) Uiso d . . D 1 . .
H H64A 1.202 0.5502 0.7996 0.118 Uiso calc U . R 1 . .
H H64B 1.243 0.6357 0.7982 0.118 Uiso calc U . R 1 . .
Cl Cl1 0.1946(6) 0.4800(4) 0.4817(5) 0.158(4) Uani d . . D 1 . .
O O25 0.2907(8) 0.4986(13) 0.5168(15) 0.181(10) Uani d . . D 1 . .
O O26 0.163(3) 0.554(2) 0.499(3) 0.36(2) Uiso d . . D 1 . .
O O27 0.1369(11) 0.4009(11) 0.465(2) 0.212(13) Uani d . . D 1 . .
O O28 0.185(2) 0.448(3) 0.3925(10) 0.52(5) Uani d . . D 1 . .
Cl Cl2 0.3115(2) 0.2400(2) 0.7100(2) 0.0491(9) Uani d . . . 1 . .
O O29 0.2330(8) 0.2741(7) 0.7267(7) 0.070(3) Uani d . . . 1 . .
O O30 0.3940(9) 0.3101(11) 0.7447(11) 0.159(9) Uani d . . . 1 . .
O O31 0.3258(14) 0.1961(13) 0.7515(13) 0.152(7) Uiso d . . . 1 . .
O O32 0.3011(8) 0.1915(10) 0.6210(7) 0.093(4) Uani d . . . 1 . .
Cl Cl3 0.8042(2) 0.2095(2) 0.7346(2) 0.0443(8) Uani d . . . 1 . .
O O33 0.8886(8) 0.2478(9) 0.8005(9) 0.129(7) Uani d . . . 1 . .
O O34 0.7948(7) 0.1193(6) 0.6896(8) 0.075(3) Uani d . . . 1 . .
O O35 0.7302(6) 0.2275(7) 0.7733(7) 0.063(3) Uani d . . . 1 . .
O O36 0.8085(15) 0.2430(14) 0.6835(13) 0.171(9) Uani d . . . 1 . .
Cl Cl4 0.2809(5) 0.0339(4) 0.0234(4) 0.114(2) Uani d . . . 1 . .
O O37 0.1934(10) -0.0170(11) 0.0096(9) 0.120(6) Uani d . . . 1 . .
O O38 0.315(2) 0.0168(19) -0.042(2) 0.233(12) Uiso d . . . 1 . .
O O39 0.3487(12) 0.001(2) 0.058(3) 0.29(2) Uani d . . . 1 . .
O O40 0.306(2) 0.1147(17) 0.0889(17) 0.30(2) Uani d . . . 1 . .
O O15 0.7845(12) 0.6083(15) 0.758(2) 0.092(9) Uani d . P D 0.5 . .
H H15A 0.8303 0.6196 0.7412 0.138 Uiso calc U P R 0.5 . .
C C65 0.770(2) 0.5236(15) 0.744(2) 0.073(9) Uiso d . P D 0.5 . .
H H65A 0.74 0.4806 0.6828 0.109 Uiso calc U P R 0.5 . .
H H65B 0.7302 0.5166 0.7784 0.109 Uiso calc U P R 0.5 . .
H H65C 0.8303 0.515 0.7617 0.109 Uiso calc U P R 0.5 . .
O O16 0.9361(12) 0.8009(13) 0.0134(11) 0.055(6) Uani d . P D 0.5 . .
H H16A 0.8904 0.8182 0.0029 0.083 Uiso calc U P R 0.5 . .
C C66 0.912(3) 0.7462(19) 0.045(2) 0.092(13) Uani d . P D 0.5 . .
H H66A 0.9683 0.7453 0.079 0.138 Uiso calc U P R 0.5 . .
H H66B 0.8787 0.6871 -0.0031 0.138 Uiso calc U P R 0.5 . .
H H66C 0.8713 0.7683 0.0824 0.138 Uiso calc U P R 0.5 . .
O O17 0.1647(4) 0.3271(4) 0.6087(4) 0.061(3) Uani d . . G 1 . .
H H17A 0.1271 0.2877 0.5599 0.091 Uiso d U . G 1 . .
H H17B 0.1301 0.3522 0.6385 0.091 Uiso d U . G 1 . .
O O18 0.7621(4) 0.4188(5) 0.7625(5) 0.138(6) Uiso d . . G 1 . .
H H18A 0.7202 0.4269 0.7887 0.207 Uiso d U . G 1 . .
H H18B 0.7999 0.4675 0.7797 0.207 Uiso d U . G 1 . .
O O19 0.3075(4) 0.3692(3) 0.5517(4) 0.080(4) Uani d . . G 1 . .
H H19A 0.2799 0.3209 0.505 0.121 Uiso d U . G 1 . .
H H19B 0.3644 0.3698 0.5614 0.121 Uiso d U . G 1 . .
O O20 0.2026(5) 0.9586(5) 0.1479(5) 0.068(3) Uani d . . G 1 . .
H H20A 0.1869 0.9502 0.0974 0.102 Uiso d U . G 1 . .
H H20B 0.2415 0.9296 0.1458 0.102 Uiso d U . G 1 . .
O O21 0.7741(6) 0.7556(7) 0.1080(7) 0.247(12) Uiso d . . G 1 . .
H H21A 0.7423 0.7774 0.1427 0.37 Uiso d U . G 1 . .
H H21B 0.7606 0.701 0.087 0.37 Uiso d U . G 1 . .
O O22 0.7336(5) 0.7513(5) 0.9583(4) 0.247(16) Uani d . . G 1 . .
H H22A 0.7865 0.785 0.97 0.37 Uiso d U . G 1 . .
H H22B 0.7462 0.7124 0.9676 0.37 Uiso d U . G 1 . .
O O23 0.6024(4) 0.4737(4) 0.7383(4) 0.191(11) Uani d . . G 1 . .
H H23A 0.5932 0.5165 0.7346 0.287 Uiso d U . G 1 . .
H H23B 0.5496 0.4356 0.7128 0.287 Uiso d U . G 1 . .
O O24 0.3453(4) 0.8967(4) 0.1792(4) 0.063(3) Uani d . . G 1 . .
H H24C 0.3476 0.8705 0.2068 0.095 Uiso d U . G 1 . .
H H24D 0.3419 0.8582 0.1279 0.095 Uiso d U . G 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O2 . 1.920(8) ?
Cu1 N1 . 1.999(12) ?
Cu1 N3 . 2.008(11) ?
Cu1 N2 . 2.018(10) ?
Cu1 O1 . 2.266(8) ?
Cu2 N4 . 1.958(10) ?
Cu2 N6 . 1.977(10) ?
Cu2 O5 . 1.989(7) ?
Cu2 N5 . 2.074(9) ?
Cu2 O7 . 2.325(8) ?
Cu3 N7 . 1.980(11) ?
Cu3 O9 . 1.980(7) ?
Cu3 N9 . 1.986(10) ?
Cu3 N8 . 2.044(9) ?
Cu3 O8 . 2.327(8) ?
Cu4 O12 . 1.947(7) ?
Cu4 N12 . 1.983(11) ?
Cu4 N10 . 2.000(11) ?
Cu4 N11 . 2.020(11) ?
Cu4 O14 . 2.247(8) ?
O2 C13 . 1.275(14) ?
O3 C13 . 1.256(13) ?
O4 C14 . 1.367(12) ?
O4 C17 . 1.379(13) ?
O5 C18 . 1.290(13) ?
O6 C18 . 1.238(13) ?
O9 C45 . 1.273(13) ?
O10 C45 . 1.260(14) ?
O11 C46 . 1.345(14) ?
O11 C49 . 1.371(12) ?
O12 C50 . 1.304(14) ?
O13 C50 . 1.228(13) ?
N1 C1 . 1.352(18) ?
N1 C5 . 1.356(16) ?
N2 C6 . 1.475(18) ?
N2 C64 1_344 1.48(2) ?
N2 C7 . 1.500(18) ?
N3 C8 . 1.326(16) ?
N3 C12 . 1.338(16) ?
N4 C19 . 1.343(16) ?
N4 C23 . 1.376(15) ?
N5 C25 . 1.459(14) ?
N5 C24 . 1.476(14) ?
N5 C31 . 1.480(12) ?
N6 C26 . 1.345(14) ?
N6 C30 . 1.377(15) ?
N7 C34 . 1.339(15) ?
N7 C38 . 1.348(16) ?
N8 C33 . 1.475(14) ?
N8 C32 . 1.494(12) ?
N8 C44 . 1.514(14) ?
N9 C43 . 1.340(15) ?
N9 C39 . 1.354(16) ?
N10 C51 . 1.320(18) ?
N10 C55 . 1.347(17) ?
N11 C56 . 1.446(18) ?
N11 C57 . 1.487(17) ?
N11 C63 . 1.49(2) ?
N12 C58 . 1.322(16) ?
N12 C62 . 1.361(16) ?
C1 C2 . 1.36(2) ?
C2 C3 . 1.32(2) ?
C3 C4 . 1.38(2) ?
C4 C5 . 1.40(2) ?
C5 C6 . 1.523(19) ?
C7 C8 . 1.50(2) ?
C8 C9 . 1.410(19) ?
C9 C10 . 1.38(2) ?
C10 C11 . 1.35(2) ?
C11 C12 . 1.357(19) ?
C13 C14 . 1.465(16) ?
C14 C15 . 1.334(17) ?
C15 C16 . 1.411(17) ?
C16 C17 . 1.351(15) ?
C17 C18 . 1.445(15) ?
C19 C20 . 1.403(18) ?
C20 C21 . 1.41(2) ?
C21 C22 . 1.37(2) ?
C22 C23 . 1.368(16) ?
C23 C24 . 1.502(16) ?
C25 C26 . 1.524(15) ?
C26 C27 . 1.379(16) ?
C27 C28 . 1.433(18) ?
C28 C29 . 1.359(18) ?
C29 C30 . 1.387(17) ?
C31 C32 . 1.506(15) ?
C33 C34 . 1.508(17) ?
C34 C35 . 1.393(18) ?
C35 C36 . 1.40(2) ?
C36 C37 . 1.33(2) ?
C37 C38 . 1.380(19) ?
C39 C40 . 1.364(18) ?
C40 C41 . 1.387(19) ?
C41 C42 . 1.386(18) ?
C42 C43 . 1.370(16) ?
C43 C44 . 1.495(16) ?
C45 C46 . 1.467(14) ?
C46 C47 . 1.369(15) ?
C47 C48 . 1.431(15) ?
C48 C49 . 1.357(16) ?
C49 C50 . 1.463(17) ?
C51 C52 . 1.42(2) ?
C52 C53 . 1.34(2) ?
C53 C54 . 1.35(2) ?
C54 C55 . 1.39(2) ?
C55 C56 . 1.53(2) ?
C57 C58 . 1.52(2) ?
C58 C59 . 1.416(19) ?
C59 C60 . 1.32(2) ?
C60 C61 . 1.39(2) ?
C61 C62 . 1.396(19) ?
C63 C64 . 1.511(10) ?
C64 N2 1_766 1.48(2) ?
Cl1 O25 . 1.404(9) ?
Cl1 O26 . 1.415(10) ?
Cl1 O27 . 1.418(9) ?
Cl1 O28 . 1.425(10) ?
Cl2 O31 . 1.37(2) ?
Cl2 O32 . 1.402(11) ?
Cl2 O30 . 1.426(16) ?
Cl2 O29 . 1.444(10) ?
Cl3 O36 . 1.353(12) ?
Cl3 O33 . 1.404(13) ?
Cl3 O34 . 1.413(10) ?
Cl3 O35 . 1.428(9) ?
Cl4 O38 . 1.31(3) ?
Cl4 O40 . 1.32(2) ?
Cl4 O37 . 1.395(14) ?
Cl4 O39 . 1.48(2) ?
O15 C65 . 1.414(10) ?
O16 C66 . 1.414(10) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Cu1 N1 . . 97.5(4) ?
O2 Cu1 N3 . . 97.1(4) ?
N1 Cu1 N3 . . 162.7(4) ?
O2 Cu1 N2 . . 171.5(4) ?
N1 Cu1 N2 . . 82.0(5) ?
N3 Cu1 N2 . . 82.3(5) ?
O2 Cu1 O1 . . 89.7(3) ?
N1 Cu1 O1 . . 94.0(4) ?
N3 Cu1 O1 . . 95.4(4) ?
N2 Cu1 O1 . . 98.9(4) ?
N4 Cu2 N6 . . 164.0(4) ?
N4 Cu2 O5 . . 97.9(3) ?
N6 Cu2 O5 . . 97.8(3) ?
N4 Cu2 N5 . . 81.6(4) ?
N6 Cu2 N5 . . 82.6(4) ?
O5 Cu2 N5 . . 159.0(3) ?
N4 Cu2 O7 . . 93.4(3) ?
N6 Cu2 O7 . . 89.2(3) ?
O5 Cu2 O7 . . 91.3(3) ?
N5 Cu2 O7 . . 109.7(3) ?
N7 Cu3 O9 . . 96.2(4) ?
N7 Cu3 N9 . . 165.4(4) ?
O9 Cu3 N9 . . 98.0(3) ?
N7 Cu3 N8 . . 82.9(4) ?
O9 Cu3 N8 . . 160.0(3) ?
N9 Cu3 N8 . . 82.5(4) ?
N7 Cu3 O8 . . 92.8(4) ?
O9 Cu3 O8 . . 90.9(3) ?
N9 Cu3 O8 . . 90.4(4) ?
N8 Cu3 O8 . . 109.1(3) ?
O12 Cu4 N12 . . 98.2(4) ?
O12 Cu4 N10 . . 98.7(4) ?
N12 Cu4 N10 . . 160.6(4) ?
O12 Cu4 N11 . . 173.4(4) ?
N12 Cu4 N11 . . 81.7(5) ?
N10 Cu4 N11 . . 80.4(5) ?
O12 Cu4 O14 . . 87.9(3) ?
N12 Cu4 O14 . . 95.8(4) ?
N10 Cu4 O14 . . 94.2(4) ?
N11 Cu4 O14 . . 98.7(4) ?
C13 O2 Cu1 . . 113.1(7) ?
C14 O4 C17 . . 105.9(8) ?
C18 O5 Cu2 . . 101.3(7) ?
C45 O9 Cu3 . . 102.0(7) ?
C46 O11 C49 . . 106.0(8) ?
C50 O12 Cu4 . . 110.5(7) ?
C1 N1 C5 . . 117.7(12) ?
C1 N1 Cu1 . . 129.3(9) ?
C5 N1 Cu1 . . 112.8(9) ?
C6 N2 C64 . 1_344 101.6(12) ?
C6 N2 C7 . . 113.2(10) ?
C64 N2 C7 1_344 . 114.8(13) ?
C6 N2 Cu1 . . 105.2(9) ?
C64 N2 Cu1 1_344 . 116.2(10) ?
C7 N2 Cu1 . . 105.6(8) ?
C8 N3 C12 . . 118.5(12) ?
C8 N3 Cu1 . . 112.5(9) ?
C12 N3 Cu1 . . 128.5(9) ?
C19 N4 C23 . . 117.8(10) ?
C19 N4 Cu2 . . 127.2(8) ?
C23 N4 Cu2 . . 114.9(8) ?
C25 N5 C24 . . 113.6(9) ?
C25 N5 C31 . . 112.4(9) ?
C24 N5 C31 . . 112.7(8) ?
C25 N5 Cu2 . . 103.3(7) ?
C24 N5 Cu2 . . 104.1(7) ?
C31 N5 Cu2 . . 109.9(7) ?
C26 N6 C30 . . 118.6(10) ?
C26 N6 Cu2 . . 114.2(7) ?
C30 N6 Cu2 . . 126.6(9) ?
C34 N7 C38 . . 119.0(11) ?
C34 N7 Cu3 . . 113.1(8) ?
C38 N7 Cu3 . . 127.5(9) ?
C33 N8 C32 . . 112.2(8) ?
C33 N8 C44 . . 114.0(9) ?
C32 N8 C44 . . 112.2(8) ?
C33 N8 Cu3 . . 103.7(7) ?
C32 N8 Cu3 . . 110.4(7) ?
C44 N8 Cu3 . . 103.5(6) ?
C43 N9 C39 . . 117.9(11) ?
C43 N9 Cu3 . . 113.8(8) ?
C39 N9 Cu3 . . 127.1(9) ?
C51 N10 C55 . . 118.0(13) ?
C51 N10 Cu4 . . 126.6(10) ?
C55 N10 Cu4 . . 115.1(10) ?
C56 N11 C57 . . 112.8(10) ?
C56 N11 C63 . . 116.1(13) ?
C57 N11 C63 . . 101.0(11) ?
C56 N11 Cu4 . . 107.0(9) ?
C57 N11 Cu4 . . 104.6(8) ?
C63 N11 Cu4 . . 114.8(10) ?
C58 N12 C62 . . 117.9(12) ?
C58 N12 Cu4 . . 114.7(10) ?
C62 N12 Cu4 . . 127.2(9) ?
N1 C1 C2 . . 122.1(15) ?
C3 C2 C1 . . 121.0(17) ?
C2 C3 C4 . . 119.4(17) ?
C3 C4 C5 . . 118.7(16) ?
N1 C5 C4 . . 121.0(14) ?
N1 C5 C6 . . 114.3(12) ?
C4 C5 C6 . . 124.7(14) ?
N2 C6 C5 . . 107.4(11) ?
C8 C7 N2 . . 107.0(11) ?
N3 C8 C9 . . 121.8(13) ?
N3 C8 C7 . . 116.6(12) ?
C9 C8 C7 . . 121.6(13) ?
C10 C9 C8 . . 117.5(14) ?
C11 C10 C9 . . 120.0(16) ?
C10 C11 C12 . . 119.3(15) ?
N3 C12 C11 . . 122.9(14) ?
O3 C13 O2 . . 121.5(11) ?
O3 C13 C14 . . 120.4(11) ?
O2 C13 C14 . . 118.1(10) ?
C15 C14 O4 . . 110.9(10) ?
C15 C14 C13 . . 131.3(11) ?
O4 C14 C13 . . 117.7(10) ?
C14 C15 C16 . . 106.7(10) ?
C17 C16 C15 . . 107.1(11) ?
C16 C17 O4 . . 109.3(10) ?
C16 C17 C18 . . 132.4(11) ?
O4 C17 C18 . . 118.2(10) ?
O6 C18 O5 . . 123.1(10) ?
O6 C18 C17 . . 117.9(10) ?
O5 C18 C17 . . 118.8(11) ?
N4 C19 C20 . . 122.3(13) ?
C19 C20 C21 . . 118.8(14) ?
C22 C21 C20 . . 118.3(13) ?
C23 C22 C21 . . 120.4(14) ?
C22 C23 N4 . . 122.4(12) ?
C22 C23 C24 . . 124.6(12) ?
N4 C23 C24 . . 113.0(10) ?
N5 C24 C23 . . 108.2(9) ?
N5 C25 C26 . . 109.0(10) ?
N6 C26 C27 . . 123.2(11) ?
N6 C26 C25 . . 113.0(10) ?
C27 C26 C25 . . 123.8(11) ?
C26 C27 C28 . . 117.6(12) ?
C29 C28 C27 . . 119.1(12) ?
C28 C29 C30 . . 120.6(12) ?
N6 C30 C29 . . 120.9(12) ?
N5 C31 C32 . . 114.5(9) ?
N8 C32 C31 . . 113.5(9) ?
N8 C33 C34 . . 108.1(10) ?
N7 C34 C35 . . 122.4(12) ?
N7 C34 C33 . . 114.4(11) ?
C35 C34 C33 . . 123.1(12) ?
C34 C35 C36 . . 117.4(13) ?
C37 C36 C35 . . 119.3(14) ?
C36 C37 C38 . . 121.5(16) ?
N7 C38 C37 . . 120.3(14) ?
N9 C39 C40 . . 121.6(12) ?
C39 C40 C41 . . 120.5(13) ?
C42 C41 C40 . . 117.7(12) ?
C43 C42 C41 . . 119.1(12) ?
N9 C43 C42 . . 123.2(12) ?
N9 C43 C44 . . 113.9(10) ?
C42 C43 C44 . . 122.9(12) ?
C43 C44 N8 . . 106.8(9) ?
O10 C45 O9 . . 123.2(10) ?
O10 C45 C46 . . 118.5(10) ?
O9 C45 C46 . . 118.3(11) ?
O11 C46 C47 . . 110.5(9) ?
O11 C46 C45 . . 118.4(9) ?
C47 C46 C45 . . 131.1(12) ?
C46 C47 C48 . . 107.1(11) ?
C49 C48 C47 . . 104.3(10) ?
C48 C49 O11 . . 112.1(10) ?
C48 C49 C50 . . 129.8(10) ?
O11 C49 C50 . . 118.1(9) ?
O13 C50 O12 . . 124.0(12) ?
O13 C50 C49 . . 120.2(11) ?
O12 C50 C49 . . 115.7(9) ?
N10 C51 C52 . . 121.7(15) ?
C53 C52 C51 . . 118.5(17) ?
C52 C53 C54 . . 120.7(17) ?
C53 C54 C55 . . 118.5(17) ?
N10 C55 C54 . . 122.5(15) ?
N10 C55 C56 . . 112.4(13) ?
C54 C55 C56 . . 125.1(14) ?
N11 C56 C55 . . 108.2(11) ?
N11 C57 C58 . . 107.0(11) ?
N12 C58 C59 . . 121.4(14) ?
N12 C58 C57 . . 113.6(12) ?
C59 C58 C57 . . 125.0(13) ?
C60 C59 C58 . . 119.9(14) ?
C59 C60 C61 . . 121.0(14) ?
C60 C61 C62 . . 116.7(14) ?
N12 C62 C61 . . 123.0(13) ?
N11 C63 C64 . . 113.9(16) ?
N2 C64 C63 1_766 . 114.4(16) ?
O25 Cl1 O26 . . 115.(2) ?
O25 Cl1 O27 . . 116.9(11) ?
O26 Cl1 O27 . . 124.(2) ?
O25 Cl1 O28 . . 103.1(19) ?
O26 Cl1 O28 . . 96.(2) ?
O27 Cl1 O28 . . 93.(2) ?
O31 Cl2 O32 . . 114.4(11) ?
O31 Cl2 O30 . . 106.6(12) ?
O32 Cl2 O30 . . 105.2(10) ?
O31 Cl2 O29 . . 110.0(9) ?
O32 Cl2 O29 . . 110.9(7) ?
O30 Cl2 O29 . . 109.6(8) ?
O36 Cl3 O33 . . 109.0(13) ?
O36 Cl3 O34 . . 112.2(11) ?
O33 Cl3 O34 . . 105.6(8) ?
O36 Cl3 O35 . . 110.5(8) ?
O33 Cl3 O35 . . 108.6(7) ?
O34 Cl3 O35 . . 110.7(7) ?
O38 Cl4 O40 . . 118.5(19) ?
O38 Cl4 O37 . . 119.3(15) ?
O40 Cl4 O37 . . 115.7(16) ?
O38 Cl4 O39 . . 91.8(19) ?
O40 Cl4 O39 . . 99.(2) ?
O37 Cl4 O39 . . 105.2(11) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 C1 C2 . . . . 1.0(19) ?
Cu1 N1 C1 C2 . . . . -173.2(11) ?
N1 C1 C2 C3 . . . . -2.(2) ?
C1 C2 C3 C4 . . . . 2.(3) ?
C2 C3 C4 C5 . . . . -1.(2) ?
C1 N1 C5 C4 . . . . -0.6(18) ?
Cu1 N1 C5 C4 . . . . 174.4(11) ?
C1 N1 C5 C6 . . . . -178.0(11) ?
Cu1 N1 C5 C6 . . . . -2.9(13) ?
C3 C4 C5 N1 . . . . 1.(2) ?
C3 C4 C5 C6 . . . . 177.8(14) ?
C64 N2 C6 C5 1_344 . . . 76.8(14) ?
C7 N2 C6 C5 . . . . -159.5(10) ?
Cu1 N2 C6 C5 . . . . -44.7(11) ?
N1 C5 C6 N2 . . . . 32.4(15) ?
C4 C5 C6 N2 . . . . -144.8(13) ?
C6 N2 C7 C8 . . . . 156.3(11) ?
C64 N2 C7 C8 1_344 . . . -87.6(14) ?
Cu1 N2 C7 C8 . . . . 41.8(11) ?
C12 N3 C8 C9 . . . . -0.4(19) ?
Cu1 N3 C8 C9 . . . . -173.0(11) ?
C12 N3 C8 C7 . . . . 178.7(11) ?
Cu1 N3 C8 C7 . . . . 6.1(14) ?
N2 C7 C8 N3 . . . . -32.8(16) ?
N2 C7 C8 C9 . . . . 146.4(13) ?
N3 C8 C9 C10 . . . . -1.(2) ?
C7 C8 C9 C10 . . . . 179.9(13) ?
C8 C9 C10 C11 . . . . 3.(2) ?
C9 C10 C11 C12 . . . . -3.(2) ?
C8 N3 C12 C11 . . . . 0.1(19) ?
Cu1 N3 C12 C11 . . . . 171.3(11) ?
C10 C11 C12 N3 . . . . 2.(2) ?
Cu1 O2 C13 O3 . . . . 5.4(15) ?
Cu1 O2 C13 C14 . . . . -177.9(8) ?
C17 O4 C14 C15 . . . . 2.2(13) ?
C17 O4 C14 C13 . . . . 179.6(10) ?
O3 C13 C14 C15 . . . . -9.(2) ?
O2 C13 C14 C15 . . . . 174.4(13) ?
O3 C13 C14 O4 . . . . 174.3(11) ?
O2 C13 C14 O4 . . . . -2.4(17) ?
O4 C14 C15 C16 . . . . -1.7(14) ?
C13 C14 C15 C16 . . . . -178.7(13) ?
C14 C15 C16 C17 . . . . 0.6(14) ?
C15 C16 C17 O4 . . . . 0.7(13) ?
C15 C16 C17 C18 . . . . 177.4(12) ?
C14 O4 C17 C16 . . . . -1.7(12) ?
C14 O4 C17 C18 . . . . -179.0(10) ?
Cu2 O5 C18 O6 . . . . -4.9(12) ?
Cu2 O5 C18 C17 . . . . 179.2(8) ?
C16 C17 C18 O6 . . . . 1.8(19) ?
O4 C17 C18 O6 . . . . 178.2(10) ?
C16 C17 C18 O5 . . . . 177.9(12) ?
O4 C17 C18 O5 . . . . -5.6(15) ?
C23 N4 C19 C20 . . . . 2.7(16) ?
Cu2 N4 C19 C20 . . . . -172.7(9) ?
N4 C19 C20 C21 . . . . 0.(2) ?
C19 C20 C21 C22 . . . . -3.(2) ?
C20 C21 C22 C23 . . . . 2.(2) ?
C21 C22 C23 N4 . . . . 0.5(18) ?
C21 C22 C23 C24 . . . . -179.0(11) ?
C19 N4 C23 C22 . . . . -3.0(15) ?
Cu2 N4 C23 C22 . . . . 173.0(9) ?
C19 N4 C23 C24 . . . . 176.5(9) ?
Cu2 N4 C23 C24 . . . . -7.5(11) ?
C25 N5 C24 C23 . . . . -156.3(9) ?
C31 N5 C24 C23 . . . . 74.4(11) ?
Cu2 N5 C24 C23 . . . . -44.7(9) ?
C22 C23 C24 N5 . . . . -144.3(11) ?
N4 C23 C24 N5 . . . . 36.2(11) ?
C24 N5 C25 C26 . . . . 156.2(8) ?
C31 N5 C25 C26 . . . . -74.3(11) ?
Cu2 N5 C25 C26 . . . . 44.1(9) ?
C30 N6 C26 C27 . . . . 3.4(15) ?
Cu2 N6 C26 C27 . . . . -167.9(8) ?
C30 N6 C26 C25 . . . . -177.3(9) ?
Cu2 N6 C26 C25 . . . . 11.3(10) ?
N5 C25 C26 N6 . . . . -39.0(11) ?
N5 C25 C26 C27 . . . . 140.2(10) ?
N6 C26 C27 C28 . . . . -1.9(16) ?
C25 C26 C27 C28 . . . . 178.9(10) ?
C26 C27 C28 C29 . . . . 0.0(16) ?
C27 C28 C29 C30 . . . . 0.4(17) ?
C26 N6 C30 C29 . . . . -3.0(16) ?
Cu2 N6 C30 C29 . . . . 167.1(8) ?
C28 C29 C30 N6 . . . . 1.1(18) ?
C25 N5 C31 C32 . . . . -65.3(12) ?
C24 N5 C31 C32 . . . . 64.7(12) ?
Cu2 N5 C31 C32 . . . . -179.7(7) ?
C33 N8 C32 C31 . . . . 68.3(12) ?
C44 N8 C32 C31 . . . . -61.6(12) ?
Cu3 N8 C32 C31 . . . . -176.5(7) ?
N5 C31 C32 N8 . . . . -176.4(9) ?
C32 N8 C33 C34 . . . . 75.2(11) ?
C44 N8 C33 C34 . . . . -155.8(9) ?
Cu3 N8 C33 C34 . . . . -43.9(9) ?
C38 N7 C34 C35 . . . . -1.1(16) ?
Cu3 N7 C34 C35 . . . . 171.9(9) ?
C38 N7 C34 C33 . . . . 176.4(10) ?
Cu3 N7 C34 C33 . . . . -10.6(11) ?
N8 C33 C34 N7 . . . . 38.0(12) ?
N8 C33 C34 C35 . . . . -144.5(11) ?
N7 C34 C35 C36 . . . . 1.1(18) ?
C33 C34 C35 C36 . . . . -176.2(11) ?
C34 C35 C36 C37 . . . . 1.(2) ?
C35 C36 C37 C38 . . . . -3.(2) ?
C34 N7 C38 C37 . . . . -0.8(18) ?
Cu3 N7 C38 C37 . . . . -172.7(10) ?
C36 C37 C38 N7 . . . . 3.(2) ?
C43 N9 C39 C40 . . . . -1.1(15) ?
Cu3 N9 C39 C40 . . . . 165.7(8) ?
N9 C39 C40 C41 . . . . -0.1(17) ?
C39 C40 C41 C42 . . . . 0.9(17) ?
C40 C41 C42 C43 . . . . -0.6(16) ?
C39 N9 C43 C42 . . . . 1.4(15) ?
Cu3 N9 C43 C42 . . . . -167.0(8) ?
C39 N9 C43 C44 . . . . -176.6(9) ?
Cu3 N9 C43 C44 . . . . 14.9(11) ?
C41 C42 C43 N9 . . . . -0.6(17) ?
C41 C42 C43 C44 . . . . 177.3(10) ?
N9 C43 C44 N8 . . . . -41.4(11) ?
C42 C43 C44 N8 . . . . 140.5(10) ?
C33 N8 C44 C43 . . . . 157.4(9) ?
C32 N8 C44 C43 . . . . -73.6(11) ?
Cu3 N8 C44 C43 . . . . 45.4(9) ?
Cu3 O9 C45 O10 . . . . -1.4(13) ?
Cu3 O9 C45 C46 . . . . 177.1(8) ?
C49 O11 C46 C47 . . . . -1.7(12) ?
C49 O11 C46 C45 . . . . 179.1(10) ?
O10 C45 C46 O11 . . . . -179.7(10) ?
O9 C45 C46 O11 . . . . 1.7(16) ?
O10 C45 C46 C47 . . . . 1.2(19) ?
O9 C45 C46 C47 . . . . -177.4(12) ?
O11 C46 C47 C48 . . . . 2.4(13) ?
C45 C46 C47 C48 . . . . -178.5(12) ?
C46 C47 C48 C49 . . . . -2.1(13) ?
C47 C48 C49 O11 . . . . 1.2(13) ?
C47 C48 C49 C50 . . . . -177.3(12) ?
C46 O11 C49 C48 . . . . 0.2(12) ?
C46 O11 C49 C50 . . . . 178.9(10) ?
Cu4 O12 C50 O13 . . . . 6.0(16) ?
Cu4 O12 C50 C49 . . . . -178.0(8) ?
C48 C49 C50 O13 . . . . -10.(2) ?
O11 C49 C50 O13 . . . . 171.8(11) ?
C48 C49 C50 O12 . . . . 174.1(12) ?
O11 C49 C50 O12 . . . . -4.3(16) ?
C55 N10 C51 C52 . . . . -1.7(17) ?
Cu4 N10 C51 C52 . . . . -175.2(9) ?
N10 C51 C52 C53 . . . . 2.(2) ?
C51 C52 C53 C54 . . . . -2.(2) ?
C52 C53 C54 C55 . . . . 2.(2) ?
C51 N10 C55 C54 . . . . 1.5(18) ?
Cu4 N10 C55 C54 . . . . 175.8(10) ?
C51 N10 C55 C56 . . . . -177.7(11) ?
Cu4 N10 C55 C56 . . . . -3.4(13) ?
C53 C54 C55 N10 . . . . -2.(2) ?
C53 C54 C55 C56 . . . . 177.5(14) ?
C57 N11 C56 C55 . . . . -158.2(10) ?
C63 N11 C56 C55 . . . . 85.9(15) ?
Cu4 N11 C56 C55 . . . . -43.7(12) ?
N10 C55 C56 N11 . . . . 31.7(15) ?
C54 C55 C56 N11 . . . . -147.5(13) ?
C56 N11 C57 C58 . . . . 160.8(10) ?
C63 N11 C57 C58 . . . . -74.6(13) ?
Cu4 N11 C57 C58 . . . . 44.8(10) ?
C62 N12 C58 C59 . . . . -1.0(17) ?
Cu4 N12 C58 C59 . . . . -175.5(10) ?
C62 N12 C58 C57 . . . . -179.0(10) ?
Cu4 N12 C58 C57 . . . . 6.5(13) ?
N11 C57 C58 N12 . . . . -35.1(14) ?
N11 C57 C58 C59 . . . . 147.0(12) ?
N12 C58 C59 C60 . . . . 3.(2) ?
C57 C58 C59 C60 . . . . -179.7(13) ?
C58 C59 C60 C61 . . . . -2.(2) ?
C59 C60 C61 C62 . . . . 0.(2) ?
C58 N12 C62 C61 . . . . -1.2(17) ?
Cu4 N12 C62 C61 . . . . 172.5(9) ?
C60 C61 C62 N12 . . . . 1.9(18) ?
C56 N11 C63 C64 . . . . -91.0(19) ?
C57 N11 C63 C64 . . . . 146.6(16) ?
Cu4 N11 C63 C64 . . . . 35.(2) ?
N11 C63 C64 N2 . . . 1_766 -178.9(15) ?



#===END

#

_vrf_PLAT417_1                   
;
PROBLEM:  Short Inter D-H..H-D 
RESPONSE: This distance is close to the allowed 1.8 Ang by IUCr.
;

_vrf_PLAT201_1                   
;
PROBLEM:  Isotropic non-H Atoms in Main Residue(s) 
RESPONSE: For convergence of refinement these were treated isotropically.
;

_vrf_PLAT341_1                   
;
PROBLEM:  Low Bond Precision on C-C Bonds 
RESPONSE: A better crystal could not be obtained.
;

_vrf_PLAT415_1                   
;
PROBLEM:  Short Inter D-H..H-X 
RESPONSE: This distance is close to the allowed 1.8 Ang by IUCr.
;

_vrf_PLAT420_1                   
;
PROBLEM:  D-H Without Acceptor 
RESPONSE: No hydrogen bond can be found but the 
geometric parameters are accurate.
;

#
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2022349'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C74 H80 Cl4 Cu4 N12 O26,Cl O4, 4(H2 O), Na'
_chemical_formula_sum            'C74 H88 Cl5 Cu4 N12 Na O34'
_chemical_formula_iupac          ?
_chemical_formula_weight         2143.96
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'P -4 21 m'
_space_group_name_Hall           'P -4 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   25.0069(8)
_cell_length_b                   25.0069(8)
_cell_length_c                   8.2746(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5174.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3851
_cell_measurement_theta_min      2.3035
_cell_measurement_theta_max      18.5273
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2200

_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.6551
_exptl_absorpt_correction_T_max  0.7452

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Graphite

_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            24867
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_theta_min         1.15
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9

_refine_special_details          
;
;

_reflns_number_total             4755
_reflns_number_gt                3278
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.1192
_refine_ls_wR_factor_gt          0.3178
_refine_ls_wR_factor_ref         0.3464
_refine_ls_goodness_of_fit_ref   1.288
_refine_ls_restrained_S_all      1.288
_refine_ls_number_reflns         4755
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.601
_refine_diff_density_min         -0.652
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 1054 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.062(16)

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.24223(8) 1.01408(8) 0.3144(2) 0.0589(7) Uani d . . . 1 . .
Cl Cl1 0.1691(2) 1.1273(2) 0.2216(6) 0.0803(15) Uani d . . . 1 . .
Cl Cl2 0 0 1.0 0.0563(19) Uani d T P S 1 . .
O O1 0.3083(5) 1.0553(6) 0.3560(18) 0.079(4) Uani d . . . 1 . .
O O2 0.3322(6) 0.9735(7) 0.4467(18) 0.087(4) Uani d . . . 1 . .
O O3 0.4051(5) 1.0949(5) 0.403(2) 0.061(4) Uani d T P S 1 . .
O O4 0.1935(8) 1.0796(6) 0.1722(17) 0.106(6) Uani d . . . 1 . .
O O5 0.1687(7) 1.1654(7) 0.0905(19) 0.106(5) Uani d . . . 1 . .
O O6 0.1244(12) 1.1209(13) 0.284(5) 0.26(2) Uani d . . . 1 . .
O O7 0.2016(14) 1.1538(15) 0.340(5) 0.216(13) Uiso d . . . 1 . .
O O8 0.0035(16) 0.0479(15) 0.909(4) 0.226(12) Uiso d . . . 1 . .
O O9 0.1101(10) 0.3899(10) 0.415(4) 0.135(10) Uani d T P S 1 . .
Na Na1 0.5 0 0.043(6) 0.241(19) Uiso d . P S 1 . .
O O10 0.3257(19) 0.1743(19) 0.713(8) 0.28(3) Uiso d . P S 1 . .
N N1 0.1852(5) 0.9592(5) 0.2912(17) 0.056(3) Uani d . . . 1 . .
N N2 0.2051(7) 1.0332(6) 0.5172(16) 0.060(4) Uani d . . . 1 . .
N N3 0.2621(6) 0.9919(7) 0.0953(19) 0.067(4) Uani d . . . 1 . .
C C1 0.3411(8) 1.0232(9) 0.417(2) 0.069(5) Uani d . . . 1 . .
C C2 0.3939(11) 1.0464(12) 0.454(3) 0.114(10) Uani d . . . 1 . .
C C3 0.4354(13) 1.0268(11) 0.543(5) 0.167(18) Uani d . . . 1 . .
H H1 0.437 0.9936 0.5937 0.201 Uiso calc U . R 1 . .
C C4 0.1368(9) 0.9771(10) 0.383(2) 0.088(7) Uani d . . . 1 . .
H H3 0.1168 0.9463 0.4201 0.106 Uiso calc U . R 1 . .
H H2 0.1138 0.9982 0.3129 0.106 Uiso calc U . R 1 . .
C C5 0.1551(6) 1.0107(6) 0.5264(17) 0.049(4) Uani d . . . 1 . .
C C6 0.1253(8) 1.0183(7) 0.667(2) 0.066(4) Uani d . . . 1 . .
H H4 0.0927 1.0006 0.6781 0.08 Uiso calc U . R 1 . .
C C7 0.1419(9) 1.0499(9) 0.787(2) 0.075(6) Uani d . . . 1 . .
H H5 0.1201 1.0573 0.8751 0.09 Uiso calc U . R 1 . .
C C8 0.1934(11) 1.0715(7) 0.7740(19) 0.077(6) Uani d . . . 1 . .
H H6 0.207 1.0921 0.8583 0.092 Uiso calc U . R 1 . .
C C9 0.2247(8) 1.0629(7) 0.6375(19) 0.062(4) Uani d . . . 1 . .
H H7 0.2588 1.0776 0.6301 0.074 Uiso calc U . R 1 . .
C C10 0.1721(8) 0.9527(7) 0.1152(19) 0.058(4) Uani d . . . 1 . .
H H9 0.1449 0.9782 0.0829 0.069 Uiso calc U . R 1 . .
H H8 0.1588 0.9169 0.0944 0.069 Uiso calc U . R 1 . .
C C11 0.2243(8) 0.9625(7) 0.0209(19) 0.062(5) Uani d . . . 1 . .
C C12 0.2343(10) 0.9418(8) -0.129(2) 0.080(6) Uani d . . . 1 . .
H H10 0.2081 0.9209 -0.1771 0.096 Uiso calc U . R 1 . .
C C13 0.2802(10) 0.9500(12) -0.210(3) 0.100(8) Uani d . . . 1 . .
H H11 0.2864 0.9343 -0.3101 0.12 Uiso calc U . R 1 . .
C C14 0.3176(9) 0.9825(12) -0.138(2) 0.099(9) Uani d . . . 1 . .
H H12 0.3484 0.9919 -0.1943 0.118 Uiso calc U . R 1 . .
C C15 0.3095(10) 1.0015(11) 0.018(3) 0.098(8) Uani d . . . 1 . .
H H13 0.3363 1.0207 0.0697 0.118 Uiso calc U . R 1 . .
C C16 0.1969(9) 0.9065(7) 0.366(2) 0.071(5) Uani d . . . 1 . .
H H14 0.2007 0.9111 0.4815 0.085 Uiso calc U . R 1 . .
H H15 0.1668 0.8828 0.3472 0.085 Uiso calc U . R 1 . .
C C17 0.2461(10) 0.8811(8) 0.301(3) 0.090(6) Uani d . . . 1 . .
H H16 0.2759 0.9057 0.311 0.108 Uiso calc U . R 1 . .
H H17 0.2413 0.8729 0.1875 0.108 Uiso calc U . R 1 . .
C C18 0.2578(11) 0.8309(10) 0.393(3) 0.101(8) Uani d . . . 1 . .
H H19 0.2652 0.8391 0.5053 0.121 Uiso calc U . R 1 . .
H H18 0.2274 0.8069 0.3885 0.121 Uiso calc U . R 1 . .
C C19 0.3055(9) 0.8055(9) 0.316(4) 0.089(9) Uani d T P S 1 . .
H H21 0.3328 0.8328 0.3057 0.107 Uiso calc U P R 1 . .
H H20 0.2953 0.7953 0.2069 0.107 Uiso calc U P R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N3 . 1.961(15) ?
Cu1 N2 . 1.976(15) ?
Cu1 O1 . 1.977(14) ?
Cu1 N1 . 1.989(13) ?
Cu1 O4 . 2.357(14) ?
Cl1 O6 . 1.24(2) ?
Cl1 O4 . 1.400(15) ?
Cl1 O7 . 1.44(4) ?
Cl1 O5 . 1.444(16) ?
Cl2 O8 . 1.42(4) ?
Cl2 O8 6 1.42(4) ?
Cl2 O8 2_557 1.42(4) ?
Cl2 O8 3_557 1.42(4) ?
O1 C1 . 1.25(2) ?
O2 C1 . 1.29(2) ?
O3 C2 7_665 1.31(3) ?
O3 C2 . 1.31(3) ?
N1 C16 . 1.48(2) ?
N1 C4 . 1.49(3) ?
N1 C10 . 1.50(2) ?
N2 C9 . 1.34(2) ?
N2 C5 . 1.37(2) ?
N3 C11 . 1.35(2) ?
N3 C15 . 1.37(3) ?
C1 C2 . 1.47(3) ?
C2 C3 . 1.36(4) ?
C3 C3 7_665 1.34(5) ?
C3 H1 . 0.93 ?
C4 C5 . 1.53(3) ?
C4 H3 . 0.97 ?
C4 H2 . 0.97 ?
C5 C6 . 1.40(2) ?
C6 C7 . 1.33(3) ?
C6 H4 . 0.93 ?
C7 C8 . 1.40(3) ?
C7 H5 . 0.93 ?
C8 C9 . 1.39(3) ?
C8 H6 . 0.93 ?
C9 H7 . 0.93 ?
C10 C11 . 1.54(2) ?
C10 H9 . 0.97 ?
C10 H8 . 0.97 ?
C11 C12 . 1.37(3) ?
C12 C13 . 1.35(3) ?
C12 H10 . 0.93 ?
C13 C14 . 1.37(3) ?
C13 H11 . 0.93 ?
C14 C15 . 1.39(3) ?
C14 H12 . 0.93 ?
C15 H13 . 0.93 ?
C16 C17 . 1.48(3) ?
C16 H14 . 0.97 ?
C16 H15 . 0.97 ?
C17 C18 . 1.50(3) ?
C17 H16 . 0.97 ?
C17 H17 . 0.97 ?
C18 C19 . 1.50(3) ?
C18 H19 . 0.97 ?
C18 H18 . 0.97 ?
C19 C18 8_455 1.50(3) ?
C19 H21 . 0.97 ?
C19 H20 . 0.97 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Cu1 N2 . . 166.6(6) ?
N3 Cu1 O1 . . 95.5(6) ?
N2 Cu1 O1 . . 96.8(6) ?
N3 Cu1 N1 . . 84.1(6) ?
N2 Cu1 N1 . . 84.9(6) ?
O1 Cu1 N1 . . 167.4(6) ?
N3 Cu1 O4 . . 82.3(6) ?
N2 Cu1 O4 . . 90.7(6) ?
O1 Cu1 O4 . . 99.0(7) ?
N1 Cu1 O4 . . 93.4(7) ?
O6 Cl1 O4 . . 114.(2) ?
O6 Cl1 O7 . . 107.(3) ?
O4 Cl1 O7 . . 110.3(17) ?
O6 Cl1 O5 . . 112.9(15) ?
O4 Cl1 O5 . . 110.2(10) ?
O7 Cl1 O5 . . 102.2(17) ?
O8 Cl2 O8 . 6 116.(3) ?
O8 Cl2 O8 . 2_557 106.5(13) ?
O8 Cl2 O8 6 2_557 106.5(13) ?
O8 Cl2 O8 . 3_557 106.5(13) ?
O8 Cl2 O8 6 3_557 106.5(13) ?
O8 Cl2 O8 2_557 3_557 116.(3) ?
C1 O1 Cu1 . . 106.4(13) ?
C2 O3 C2 7_665 . 107.(3) ?
Cl1 O4 Cu1 . . 132.1(9) ?
C16 N1 C4 . . 102.4(16) ?
C16 N1 C10 . . 110.4(14) ?
C4 N1 C10 . . 110.3(15) ?
C16 N1 Cu1 . . 115.5(12) ?
C4 N1 Cu1 . . 109.0(11) ?
C10 N1 Cu1 . . 109.0(11) ?
C9 N2 C5 . . 121.4(16) ?
C9 N2 Cu1 . . 126.5(13) ?
C5 N2 Cu1 . . 112.1(10) ?
C11 N3 C15 . . 119.4(17) ?
C11 N3 Cu1 . . 113.5(12) ?
C15 N3 Cu1 . . 127.1(14) ?
O1 C1 O2 . . 125.7(18) ?
O1 C1 C2 . . 115.(2) ?
O2 C1 C2 . . 120.(2) ?
O3 C2 C3 . . 110.0(18) ?
O3 C2 C1 . . 119.(3) ?
C3 C2 C1 . . 131.(2) ?
C3 C3 C2 7_665 . 106.4(13) ?
C3 C3 H1 7_665 . 126.8 ?
C2 C3 H1 . . 126.8 ?
N1 C4 C5 . . 108.5(16) ?
N1 C4 H3 . . 110.0 ?
C5 C4 H3 . . 110.0 ?
N1 C4 H2 . . 110.0 ?
C5 C4 H2 . . 110.0 ?
H3 C4 H2 . . 108.4 ?
N2 C5 C6 . . 118.5(14) ?
N2 C5 C4 . . 117.0(14) ?
C6 C5 C4 . . 124.5(15) ?
C7 C6 C5 . . 122.2(18) ?
C7 C6 H4 . . 118.9 ?
C5 C6 H4 . . 118.9 ?
C6 C7 C8 . . 117.4(17) ?
C6 C7 H5 . . 121.3 ?
C8 C7 H5 . . 121.3 ?
C9 C8 C7 . . 121.2(17) ?
C9 C8 H6 . . 119.4 ?
C7 C8 H6 . . 119.4 ?
N2 C9 C8 . . 119.0(18) ?
N2 C9 H7 . . 120.5 ?
C8 C9 H7 . . 120.5 ?
N1 C10 C11 . . 106.8(14) ?
N1 C10 H9 . . 110.4 ?
C11 C10 H9 . . 110.4 ?
N1 C10 H8 . . 110.4 ?
C11 C10 H8 . . 110.4 ?
H9 C10 H8 . . 108.6 ?
N3 C11 C12 . . 119.4(19) ?
N3 C11 C10 . . 116.8(14) ?
C12 C11 C10 . . 123.7(18) ?
C13 C12 C11 . . 124.(2) ?
C13 C12 H10 . . 118.2 ?
C11 C12 H10 . . 118.2 ?
C12 C13 C14 . . 117.(2) ?
C12 C13 H11 . . 121.5 ?
C14 C13 H11 . . 121.5 ?
C13 C14 C15 . . 120.(2) ?
C13 C14 H12 . . 119.8 ?
C15 C14 H12 . . 119.8 ?
N3 C15 C14 . . 120.(2) ?
N3 C15 H13 . . 120.0 ?
C14 C15 H13 . . 120.0 ?
C17 C16 N1 . . 113.2(17) ?
C17 C16 H14 . . 108.9 ?
N1 C16 H14 . . 108.9 ?
C17 C16 H15 . . 108.9 ?
N1 C16 H15 . . 108.9 ?
H14 C16 H15 . . 107.7 ?
C16 C17 C18 . . 109.8(19) ?
C16 C17 H16 . . 109.7 ?
C18 C17 H16 . . 109.7 ?
C16 C17 H17 . . 109.7 ?
C18 C17 H17 . . 109.7 ?
H16 C17 H17 . . 108.2 ?
C19 C18 C17 . . 107.(2) ?
C19 C18 H19 . . 110.3 ?
C17 C18 H19 . . 110.3 ?
C19 C18 H18 . . 110.3 ?
C17 C18 H18 . . 110.3 ?
H19 C18 H18 . . 108.5 ?
C18 C19 C18 . 8_455 120.(3) ?
C18 C19 H21 . . 107.4 ?
C18 C19 H21 8_455 . 107.4 ?
C18 C19 H20 . . 107.4 ?
C18 C19 H20 8_455 . 107.4 ?
H21 C19 H20 . . 106.9 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O6 Cl1 O4 Cu1 . . . . -81.(3) ?
O7 Cl1 O4 Cu1 . . . . 38.(2) ?
O5 Cl1 O4 Cu1 . . . . 150.5(14) ?
Cu1 O1 C1 O2 . . . . -1.(3) ?
Cu1 O1 C1 C2 . . . . 178.8(17) ?
C2 O3 C2 C3 7_665 . . . 2.(4) ?
C2 O3 C2 C1 7_665 . . . 179.0(11) ?
O1 C1 C2 O3 . . . . -9.(4) ?
O2 C1 C2 O3 . . . . 171.(2) ?
O1 C1 C2 C3 . . . . 168.(4) ?
O2 C1 C2 C3 . . . . -13.(5) ?
O3 C2 C3 C3 . . . 7_665 -1.(3) ?
C1 C2 C3 C3 . . . 7_665 -178.(3) ?
C16 N1 C4 C5 . . . . 92.3(18) ?
C10 N1 C4 C5 . . . . -150.1(15) ?
Cu1 N1 C4 C5 . . . . -31.(2) ?
C9 N2 C5 C6 . . . . -2.(2) ?
Cu1 N2 C5 C6 . . . . 176.4(12) ?
C9 N2 C5 C4 . . . . -179.5(18) ?
Cu1 N2 C5 C4 . . . . -1.(2) ?
N1 C4 C5 N2 . . . . 21.(2) ?
N1 C4 C5 C6 . . . . -156.1(15) ?
N2 C5 C6 C7 . . . . 6.(2) ?
C4 C5 C6 C7 . . . . -177.0(19) ?
C5 C6 C7 C8 . . . . -6.(3) ?
C6 C7 C8 C9 . . . . 4.(3) ?
C5 N2 C9 C8 . . . . -1.(3) ?
Cu1 N2 C9 C8 . . . . -178.6(13) ?
C7 C8 C9 N2 . . . . 0.(3) ?
C16 N1 C10 C11 . . . . -95.4(17) ?
C4 N1 C10 C11 . . . . 152.1(16) ?
Cu1 N1 C10 C11 . . . . 32.5(16) ?
C15 N3 C11 C12 . . . . 2.(3) ?
Cu1 N3 C11 C12 . . . . -176.1(15) ?
C15 N3 C11 C10 . . . . 179.(2) ?
Cu1 N3 C11 C10 . . . . 2.(2) ?
N1 C10 C11 N3 . . . . -23.(2) ?
N1 C10 C11 C12 . . . . 154.7(18) ?
N3 C11 C12 C13 . . . . -2.(3) ?
C10 C11 C12 C13 . . . . -179.(2) ?
C11 C12 C13 C14 . . . . -2.(4) ?
C12 C13 C14 C15 . . . . 6.(4) ?
C11 N3 C15 C14 . . . . 2.(4) ?
Cu1 N3 C15 C14 . . . . 179.(2) ?
C13 C14 C15 N3 . . . . -6.(4) ?
C4 N1 C16 C17 . . . . -176.7(17) ?
C10 N1 C16 C17 . . . . 66.(2) ?
Cu1 N1 C16 C17 . . . . -58.4(19) ?
N1 C16 C17 C18 . . . . 174.7(18) ?
C16 C17 C18 C19 . . . . 176.(2) ?
C17 C18 C19 C18 . . . 8_455 172.7(19) ?



#===END

#

_vrf_PLAT201_4                   
;
PROBLEM:  Isotropic non-H Atoms in Main Residue(s) 
RESPONSE: For convergence of refinement it was treated isotropically.
;

_vrf_PLAT306_4                   
;
PROBLEM:  Isolated Oxygen Atom (H-atoms Missing ?)
RESPONSE: Hydrogen atoms could not be added for convergence of refinement.
;

_vrf_PLAT341_4                   
;
PROBLEM:  Low Bond Precision on C-C Bonds 
RESPONSE: A better crystal could not be obtained.
;

_vrf_PLAT430_4                   
;
PROBLEM:  Short Inter D...A Contact  
RESPONSE: This distance is greater than the allowed value by IUCr.
;

_vrf_PLAT601_4                   
;
PROBLEM:  Unit Cell Contains Solvent Accessible VOIDS 
RESPONSE: No further solvent molecules could be identified.
;

_vrf_PLAT987_4                   
;
PROBLEM:  The Flack x is >> 0 
RESPONSE: This value is very close to zero.
;
#
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2022347'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C34 H34 Cl2 Cu2 N6 O13, C2 H6 O, H2 O'
_chemical_formula_sum            'C36 H42 Cl2 Cu2 N6 O15'
_chemical_formula_iupac          ?
_chemical_formula_weight         996.73

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3591(18)
_cell_length_b                   14.062(3)
_cell_length_c                   17.681(3)
_cell_angle_alpha                104.148(5)
_cell_angle_beta                 92.767(5)
_cell_angle_gamma                104.970(5)
_cell_volume                     1933.1(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1329
_cell_measurement_theta_min      1.7792
_cell_measurement_theta_max      22.6252
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024

_exptl_absorpt_coefficient_mu    1.320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Graphite

_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            28772
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_theta_min         1.20
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_full        25.13
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20

_refine_special_details          
;
;

_reflns_number_total             6829
_reflns_number_gt                5469
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1409
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.088
_refine_ls_number_reflns         6829
_refine_ls_number_parameters     543
_refine_ls_number_restraints     6
_refine_ls_number_constraints    71
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0744P)²+0.4009P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.924
_refine_diff_density_min         -1.111
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.35706(6) 0.78150(4) 0.16659(3) 0.01216(15) Uani d . . . 1 . .
Cu Cu2 0.66736(6) 0.74823(4) 0.67316(3) 0.01320(16) Uani d . . . 1 . .
Cl Cl1 0.11799(12) 0.52958(7) 0.14521(6) 0.0162(2) Uani d . . . 1 . .
Cl Cl2 0.82376(13) 0.85768(8) 0.87116(6) 0.0173(2) Uani d . . . 1 . .
O O1 0.1436(4) 0.6148(2) 0.11106(19) 0.0238(7) Uani d . . . 1 . .
O O2 -0.0042(4) 0.4437(2) 0.0940(2) 0.0339(9) Uani d . . . 1 . .
O O3 0.2725(4) 0.5057(3) 0.1548(2) 0.0292(8) Uani d . . . 1 . .
O O4 0.0568(4) 0.5556(3) 0.22002(18) 0.0286(8) Uani d . . . 1 . .
O O5 0.4154(3) 0.7963(2) 0.27978(16) 0.0153(6) Uani d . . . 1 . .
O O6 0.5705(4) 0.9417(2) 0.26139(16) 0.0186(7) Uani d . . . 1 . .
O O7 0.5448(3) 0.8503(2) 0.43167(16) 0.0150(6) Uani d . . . 1 . .
O O8 0.6889(3) 0.8647(2) 0.62682(16) 0.0156(6) Uani d . . . 1 . .
O O9 0.4923(4) 0.7456(2) 0.53812(17) 0.0189(7) Uani d . . . 1 . .
O O10 0.8418(4) 0.8015(2) 0.79299(17) 0.0263(8) Uani d . . . 1 . .
O O11 0.7229(5) 0.7887(3) 0.9091(2) 0.0408(10) Uani d . . . 1 . .
O O12 0.9867(4) 0.9047(2) 0.91415(17) 0.0231(7) Uani d . . . 1 . .
O O13 0.7412(4) 0.9326(2) 0.8636(2) 0.0328(8) Uani d . . . 1 . .
N N2 0.3366(4) 0.7985(2) 0.05604(19) 0.0110(7) Uani d . . . 1 . .
N N3 0.1684(4) 0.8412(3) 0.1780(2) 0.0153(8) Uani d . . . 1 . .
N N4 0.8676(4) 0.7142(3) 0.63065(19) 0.0141(8) Uani d . . . 1 . .
N N5 0.6100(4) 0.6023(3) 0.68289(19) 0.0141(8) Uani d . . . 1 . .
N N6 0.4684(4) 0.7531(3) 0.72775(19) 0.0135(8) Uani d . . . 1 . .
N N8 0.5239(4) 0.7107(3) 0.1275(2) 0.0134(7) Uani d . . . 1 . .
C C1 0.6278(5) 0.6799(3) 0.1709(2) 0.0161(9) Uani d . . . 1 . .
H H1 0.6275 0.6958 0.2263 0.019 Uiso calc U . R 1 . .
C C2 0.7335(5) 0.6266(3) 0.1376(3) 0.0194(10) Uani d . . . 1 . .
H H2 0.8061 0.6064 0.1696 0.023 Uiso calc U . R 1 . .
C C3 0.7341(5) 0.6021(3) 0.0569(3) 0.0209(10) Uani d . . . 1 . .
H H3 0.8065 0.5648 0.0328 0.025 Uiso calc U . R 1 . .
C C4 0.6269(5) 0.6330(3) 0.0117(3) 0.0172(9) Uani d . . . 1 . .
H H4 0.6253 0.6173 -0.0438 0.021 Uiso calc U . R 1 . .
C C5 0.5221(5) 0.6873(3) 0.0486(2) 0.0137(9) Uani d . . . 1 . .
C C6 0.3949(5) 0.7181(3) 0.0035(2) 0.0143(9) Uani d . . . 1 . .
H H6A 0.4453 0.7439 -0.0397 0.017 Uiso calc U . R 1 . .
H H6B 0.2989 0.6578 -0.02 0.017 Uiso calc U . R 1 . .
C C7 0.1577(5) 0.7903(3) 0.0368(2) 0.0124(9) Uani d . . . 1 . .
H H7A 0.0941 0.7175 0.0162 0.015 Uiso calc U . R 1 . .
H H7B 0.1457 0.8255 -0.0044 0.015 Uiso calc U . R 1 . .
C C8 0.0880(5) 0.8380(3) 0.1094(2) 0.0119(9) Uani d . . . 1 . .
C C9 -0.0510(5) 0.8722(3) 0.1057(3) 0.0156(9) Uani d . . . 1 . .
H H9 -0.1061 0.8687 0.0564 0.019 Uiso calc U . R 1 . .
C C10 -0.1098(5) 0.9119(3) 0.1750(3) 0.0193(10) Uani d . . . 1 . .
H H10 -0.2067 0.9352 0.1738 0.023 Uiso calc U . R 1 . .
C C11 -0.0258(6) 0.9172(3) 0.2460(3) 0.0233(10) Uani d . . . 1 . .
H H11 -0.0625 0.9455 0.2942 0.028 Uiso calc U . R 1 . .
C C12 0.1119(5) 0.8807(3) 0.2453(3) 0.0199(10) Uani d . . . 1 . .
H H12 0.1692 0.8835 0.2939 0.024 Uiso calc U . R 1 . .
C C13 0.4503(5) 0.9038(3) 0.0626(2) 0.0130(9) Uani d . . . 1 . .
H H13A 0.567 0.9016 0.0713 0.016 Uiso calc U . R 1 . .
H H13B 0.4292 0.9515 0.1099 0.016 Uiso calc U . R 1 . .
C C14 0.4346(5) 0.9481(3) -0.0072(2) 0.0141(9) Uani d . . . 1 . .
H H14A 0.3215 0.9567 -0.0143 0.017 Uiso calc U . R 1 . .
H H14B 0.4514 0.9006 -0.0556 0.017 Uiso calc U . R 1 . .
C C15 0.5230(5) 0.8834(3) 0.3034(2) 0.0149(9) Uani d . . . 1 . .
C C16 0.5970(5) 0.9156(3) 0.3862(2) 0.0150(9) Uani d . . . 1 . .
C C17 0.7153(6) 0.9998(3) 0.4294(3) 0.0230(10) Uani d . . . 1 . .
H H17 0.7712 1.057 0.412 0.028 Uiso calc U . R 1 . .
C C18 0.7393(6) 0.9858(3) 0.5056(3) 0.0211(10) Uani d . . . 1 . .
H H18 0.815 1.0315 0.5489 0.025 Uiso calc U . R 1 . .
C C19 0.6326(5) 0.8943(3) 0.5042(2) 0.0153(9) Uani d . . . 1 . .
C C20 0.5986(5) 0.8295(3) 0.5596(2) 0.0144(9) Uani d . . . 1 . .
C C21 0.5670(5) 0.5312(3) 0.5343(2) 0.0182(10) Uani d . . . 1 . .
H H21A 0.663 0.502 0.5317 0.022 Uiso calc U . R 1 . .
H H21B 0.607 0.6024 0.5303 0.022 Uiso calc U . R 1 . .
C C22 0.4973(5) 0.5309(3) 0.6122(2) 0.0163(9) Uani d . . . 1 . .
H H22A 0.3906 0.5491 0.6102 0.02 Uiso calc U . R 1 . .
H H22B 0.4724 0.4607 0.6185 0.02 Uiso calc U . R 1 . .
C C23 0.7699(5) 0.5764(3) 0.6913(3) 0.0174(9) Uani d . . . 1 . .
H H23A 0.7502 0.5015 0.673 0.021 Uiso calc U . R 1 . .
H H23B 0.8172 0.5991 0.7473 0.021 Uiso calc U . R 1 . .
C C24 0.8906(5) 0.6278(3) 0.6437(2) 0.0157(9) Uani d . . . 1 . .
C C25 1.0197(5) 0.5902(3) 0.6143(3) 0.0206(10) Uani d . . . 1 . .
H H25 1.0342 0.5288 0.6231 0.025 Uiso calc U . R 1 . .
C C26 1.1268(5) 0.6433(4) 0.5720(3) 0.0228(10) Uani d . . . 1 . .
H H26 1.2162 0.619 0.5516 0.027 Uiso calc U . R 1 . .
C C27 1.1023(5) 0.7316(3) 0.5599(3) 0.0220(10) Uani d . . . 1 . .
H H27 1.1752 0.7693 0.5313 0.026 Uiso calc U . R 1 . .
C C28 0.9722(5) 0.7648(3) 0.5893(2) 0.0182(10) Uani d . . . 1 . .
H H28 0.9554 0.8255 0.5802 0.022 Uiso calc U . R 1 . .
C C29 0.5198(5) 0.6018(3) 0.7534(2) 0.0169(9) Uani d . . . 1 . .
H H29A 0.601 0.6236 0.8013 0.02 Uiso calc U . R 1 . .
H H29B 0.4494 0.532 0.7494 0.02 Uiso calc U . R 1 . .
C C30 0.4123(5) 0.6740(3) 0.7588(2) 0.0149(9) Uani d . . . 1 . .
C C31 0.2707(5) 0.6636(3) 0.7973(2) 0.0168(9) Uani d . . . 1 . .
H H31 0.2308 0.606 0.8172 0.02 Uiso calc U . R 1 . .
C C32 0.1882(5) 0.7390(3) 0.8061(2) 0.0203(10) Uani d . . . 1 . .
H H32 0.0921 0.7345 0.8331 0.024 Uiso calc U . R 1 . .
C C33 0.2483(5) 0.8207(3) 0.7750(2) 0.0199(10) Uani d . . . 1 . .
H H33 0.1934 0.8729 0.7805 0.024 Uiso calc U . R 1 . .
C C34 0.3881(5) 0.8262(3) 0.7361(2) 0.0166(9) Uani d . . . 1 . .
H H34 0.4285 0.8825 0.7147 0.02 Uiso calc U . R 1 . .
O O14 0.2665(4) 0.6712(2) 0.38869(19) 0.0280(8) Uani d . . D 1 . .
H H14C 0.335(5) 0.702(3) 0.4315(15) 0.042 Uiso d U . D 1 . .
H H14D 0.300(6) 0.708(3) 0.3560(19) 0.042 Uiso d U . D 1 . .
O O15 -0.0237(7) 0.2164(4) 0.6006(4) 0.0898(17) Uiso d . . D 1 . .
H H15 -0.0964 0.2429 0.6205 0.135 Uiso calc U . R 1 . .
C C35 0.1369(7) 0.2873(4) 0.6253(4) 0.0488(15) Uiso d . . D 1 . .
H H35A 0.2151 0.2702 0.5873 0.059 Uiso calc U . R 1 . .
H H35B 0.1805 0.2837 0.6773 0.059 Uiso calc U . R 1 . .
C C36 0.1232(19) 0.3940(6) 0.6303(11) 0.245(8) Uiso d . . D 1 . .
H H36A 0.0252 0.3899 0.5957 0.367 Uiso calc U . R 1 . .
H H36B 0.2237 0.4337 0.614 0.367 Uiso calc U . R 1 . .
H H36C 0.112 0.4274 0.6845 0.367 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N3 . 1.966(4) ?
Cu1 N8 . 1.972(3) ?
Cu1 O5 . 1.984(3) ?
Cu1 N2 . 2.031(3) ?
Cu1 O1 . 2.487(3) ?
Cu2 N6 . 1.971(3) ?
Cu2 O8 . 1.976(3) ?
Cu2 N4 . 1.988(3) ?
Cu2 N5 . 2.035(3) ?
Cu2 O10 . 2.353(3) ?
Cl1 O3 . 1.428(3) ?
Cl1 O2 . 1.435(3) ?
Cl1 O4 . 1.439(3) ?
Cl1 O1 . 1.442(3) ?
Cl2 O13 . 1.428(3) ?
Cl2 O11 . 1.433(3) ?
Cl2 O12 . 1.435(3) ?
Cl2 O10 . 1.451(3) ?
O5 C15 . 1.276(5) ?
O6 C15 . 1.240(5) ?
O7 C19 . 1.361(5) ?
O7 C16 . 1.367(5) ?
O8 C20 . 1.288(5) ?
O9 C20 . 1.238(5) ?
N2 C6 . 1.481(5) ?
N2 C7 . 1.486(5) ?
N2 C13 . 1.513(5) ?
N3 C8 . 1.343(5) ?
N3 C12 . 1.347(5) ?
N4 C28 . 1.341(5) ?
N4 C24 . 1.349(5) ?
N5 C23 . 1.484(5) ?
N5 C29 . 1.489(5) ?
N5 C22 . 1.497(5) ?
N6 C30 . 1.346(5) ?
N6 C34 . 1.351(5) ?
N8 C1 . 1.350(5) ?
N8 C5 . 1.352(5) ?
C1 C2 . 1.366(6) ?
C1 H1 . 0.95 ?
C2 C3 . 1.385(6) ?
C2 H2 . 0.95 ?
C3 C4 . 1.391(6) ?
C3 H3 . 0.95 ?
C4 C5 . 1.390(6) ?
C4 H4 . 0.95 ?
C5 C6 . 1.509(6) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 C8 . 1.513(5) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.372(6) ?
C9 C10 . 1.387(6) ?
C9 H9 . 0.95 ?
C10 C11 . 1.384(6) ?
C10 H10 . 0.95 ?
C11 C12 . 1.376(6) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 C14 . 1.526(6) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 C14 2_675 1.534(8) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 C16 . 1.476(6) ?
C16 C17 . 1.357(6) ?
C17 C18 . 1.420(6) ?
C17 H17 . 0.95 ?
C18 C19 . 1.357(6) ?
C18 H18 . 0.95 ?
C19 C20 . 1.484(6) ?
C21 C22 . 1.522(6) ?
C21 C21 2_666 1.528(8) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C24 . 1.501(6) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.389(6) ?
C25 C26 . 1.382(6) ?
C25 H25 . 0.95 ?
C26 C27 . 1.374(6) ?
C26 H26 . 0.95 ?
C27 C28 . 1.367(6) ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?
C29 C30 . 1.510(6) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 C31 . 1.386(6) ?
C31 C32 . 1.390(6) ?
C31 H31 . 0.95 ?
C32 C33 . 1.383(6) ?
C32 H32 . 0.95 ?
C33 C34 . 1.379(6) ?
C33 H33 . 0.95 ?
C34 H34 . 0.95 ?
O14 H14C . 0.869(10) ?
O14 H14D . 0.873(10) ?
O15 C35 . 1.423(6) ?
O15 H15 . 0.84 ?
C35 C36 . 1.516(8) ?
C35 H35A . 0.99 ?
C35 H35B . 0.99 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Cu1 N8 . . 165.80(14) ?
N3 Cu1 O5 . . 97.17(13) ?
N8 Cu1 O5 . . 96.68(13) ?
N3 Cu1 N2 . . 83.48(13) ?
N8 Cu1 N2 . . 83.78(13) ?
O5 Cu1 N2 . . 166.73(12) ?
N3 Cu1 O1 . . 86.01(12) ?
N8 Cu1 O1 . . 86.71(12) ?
O5 Cu1 O1 . . 108.17(11) ?
N2 Cu1 O1 . . 85.10(11) ?
N6 Cu2 O8 . . 100.74(13) ?
N6 Cu2 N4 . . 165.24(14) ?
O8 Cu2 N4 . . 94.00(13) ?
N6 Cu2 N5 . . 83.28(14) ?
O8 Cu2 N5 . . 160.46(13) ?
N4 Cu2 N5 . . 83.07(14) ?
N6 Cu2 O10 . . 91.76(12) ?
O8 Cu2 O10 . . 109.55(12) ?
N4 Cu2 O10 . . 82.48(12) ?
N5 Cu2 O10 . . 89.28(12) ?
O3 Cl1 O2 . . 110.3(2) ?
O3 Cl1 O4 . . 110.2(2) ?
O2 Cl1 O4 . . 108.9(2) ?
O3 Cl1 O1 . . 109.05(18) ?
O2 Cl1 O1 . . 108.85(19) ?
O4 Cl1 O1 . . 109.5(2) ?
O13 Cl2 O11 . . 108.9(2) ?
O13 Cl2 O12 . . 111.11(19) ?
O11 Cl2 O12 . . 111.0(2) ?
O13 Cl2 O10 . . 108.2(2) ?
O11 Cl2 O10 . . 109.2(2) ?
O12 Cl2 O10 . . 108.48(19) ?
Cl1 O1 Cu1 . . 124.21(17) ?
C15 O5 Cu1 . . 103.9(2) ?
C19 O7 C16 . . 107.2(3) ?
C20 O8 Cu2 . . 106.6(2) ?
Cl2 O10 Cu2 . . 132.08(18) ?
C6 N2 C7 . . 113.7(3) ?
C6 N2 C13 . . 111.4(3) ?
C7 N2 C13 . . 113.1(3) ?
C6 N2 Cu1 . . 108.1(2) ?
C7 N2 Cu1 . . 105.4(2) ?
C13 N2 Cu1 . . 104.4(2) ?
C8 N3 C12 . . 118.8(4) ?
C8 N3 Cu1 . . 113.9(3) ?
C12 N3 Cu1 . . 127.2(3) ?
C28 N4 C24 . . 119.2(4) ?
C28 N4 Cu2 . . 127.2(3) ?
C24 N4 Cu2 . . 113.6(3) ?
C23 N5 C29 . . 112.7(3) ?
C23 N5 C22 . . 111.3(3) ?
C29 N5 C22 . . 109.0(3) ?
C23 N5 Cu2 . . 106.9(2) ?
C29 N5 Cu2 . . 106.3(2) ?
C22 N5 Cu2 . . 110.5(2) ?
C30 N6 C34 . . 119.4(4) ?
C30 N6 Cu2 . . 114.1(3) ?
C34 N6 Cu2 . . 126.4(3) ?
C1 N8 C5 . . 119.5(4) ?
C1 N8 Cu1 . . 126.5(3) ?
C5 N8 Cu1 . . 114.0(3) ?
N8 C1 C2 . . 122.0(4) ?
N8 C1 H1 . . 119.0 ?
C2 C1 H1 . . 119.0 ?
C1 C2 C3 . . 119.5(4) ?
C1 C2 H2 . . 120.2 ?
C3 C2 H2 . . 120.2 ?
C2 C3 C4 . . 118.8(4) ?
C2 C3 H3 . . 120.6 ?
C4 C3 H3 . . 120.6 ?
C5 C4 C3 . . 119.3(4) ?
C5 C4 H4 . . 120.4 ?
C3 C4 H4 . . 120.4 ?
N8 C5 C4 . . 120.9(4) ?
N8 C5 C6 . . 116.5(4) ?
C4 C5 C6 . . 122.5(4) ?
N2 C6 C5 . . 110.5(3) ?
N2 C6 H6A . . 109.6 ?
C5 C6 H6A . . 109.6 ?
N2 C6 H6B . . 109.6 ?
C5 C6 H6B . . 109.6 ?
H6A C6 H6B . . 108.1 ?
N2 C7 C8 . . 110.1(3) ?
N2 C7 H7A . . 109.6 ?
C8 C7 H7A . . 109.6 ?
N2 C7 H7B . . 109.6 ?
C8 C7 H7B . . 109.6 ?
H7A C7 H7B . . 108.1 ?
N3 C8 C9 . . 122.1(4) ?
N3 C8 C7 . . 115.2(3) ?
C9 C8 C7 . . 122.6(4) ?
C8 C9 C10 . . 118.9(4) ?
C8 C9 H9 . . 120.5 ?
C10 C9 H9 . . 120.5 ?
C11 C10 C9 . . 119.2(4) ?
C11 C10 H10 . . 120.4 ?
C9 C10 H10 . . 120.4 ?
C12 C11 C10 . . 118.7(4) ?
C12 C11 H11 . . 120.6 ?
C10 C11 H11 . . 120.6 ?
N3 C12 C11 . . 122.2(4) ?
N3 C12 H12 . . 118.9 ?
C11 C12 H12 . . 118.9 ?
N2 C13 C14 . . 116.7(3) ?
N2 C13 H13A . . 108.1 ?
C14 C13 H13A . . 108.1 ?
N2 C13 H13B . . 108.1 ?
C14 C13 H13B . . 108.1 ?
H13A C13 H13B . . 107.3 ?
C13 C14 C14 . 2_675 109.8(4) ?
C13 C14 H14A . . 109.7 ?
C14 C14 H14A 2_675 . 109.7 ?
C13 C14 H14B . . 109.7 ?
C14 C14 H14B 2_675 . 109.7 ?
H14A C14 H14B . . 108.2 ?
O6 C15 O5 . . 124.6(4) ?
O6 C15 C16 . . 118.2(4) ?
O5 C15 C16 . . 117.2(3) ?
C17 C16 O7 . . 109.5(4) ?
C17 C16 C15 . . 132.8(4) ?
O7 C16 C15 . . 117.6(3) ?
C16 C17 C18 . . 106.9(4) ?
C16 C17 H17 . . 126.6 ?
C18 C17 H17 . . 126.6 ?
C19 C18 C17 . . 106.4(4) ?
C19 C18 H18 . . 126.8 ?
C17 C18 H18 . . 126.8 ?
C18 C19 O7 . . 110.0(4) ?
C18 C19 C20 . . 135.8(4) ?
O7 C19 C20 . . 114.0(3) ?
O9 C20 O8 . . 124.8(4) ?
O9 C20 C19 . . 119.1(4) ?
O8 C20 C19 . . 116.0(4) ?
C22 C21 C21 . 2_666 110.4(4) ?
C22 C21 H21A . . 109.6 ?
C21 C21 H21A 2_666 . 109.6 ?
C22 C21 H21B . . 109.6 ?
C21 C21 H21B 2_666 . 109.6 ?
H21A C21 H21B . . 108.1 ?
N5 C22 C21 . . 114.8(3) ?
N5 C22 H22A . . 108.6 ?
C21 C22 H22A . . 108.6 ?
N5 C22 H22B . . 108.6 ?
C21 C22 H22B . . 108.6 ?
H22A C22 H22B . . 107.5 ?
N5 C23 C24 . . 109.7(3) ?
N5 C23 H23A . . 109.7 ?
C24 C23 H23A . . 109.7 ?
N5 C23 H23B . . 109.7 ?
C24 C23 H23B . . 109.7 ?
H23A C23 H23B . . 108.2 ?
N4 C24 C25 . . 121.0(4) ?
N4 C24 C23 . . 116.1(4) ?
C25 C24 C23 . . 122.9(4) ?
C26 C25 C24 . . 119.1(4) ?
C26 C25 H25 . . 120.4 ?
C24 C25 H25 . . 120.4 ?
C27 C26 C25 . . 119.1(4) ?
C27 C26 H26 . . 120.4 ?
C25 C26 H26 . . 120.4 ?
C28 C27 C26 . . 119.5(4) ?
C28 C27 H27 . . 120.3 ?
C26 C27 H27 . . 120.3 ?
N4 C28 C27 . . 122.1(4) ?
N4 C28 H28 . . 119.0 ?
C27 C28 H28 . . 119.0 ?
N5 C29 C30 . . 109.0(3) ?
N5 C29 H29A . . 109.9 ?
C30 C29 H29A . . 109.9 ?
N5 C29 H29B . . 109.9 ?
C30 C29 H29B . . 109.9 ?
H29A C29 H29B . . 108.3 ?
N6 C30 C31 . . 121.9(4) ?
N6 C30 C29 . . 115.5(4) ?
C31 C30 C29 . . 122.6(4) ?
C30 C31 C32 . . 118.7(4) ?
C30 C31 H31 . . 120.6 ?
C32 C31 H31 . . 120.6 ?
C33 C32 C31 . . 118.9(4) ?
C33 C32 H32 . . 120.5 ?
C31 C32 H32 . . 120.5 ?
C34 C33 C32 . . 119.8(4) ?
C34 C33 H33 . . 120.1 ?
C32 C33 H33 . . 120.1 ?
N6 C34 C33 . . 121.1(4) ?
N6 C34 H34 . . 119.4 ?
C33 C34 H34 . . 119.4 ?
H14C O14 H14D . . 104.4(16) ?
C35 O15 H15 . . 109.5 ?
O15 C35 C36 . . 109.1(7) ?
O15 C35 H35A . . 109.9 ?
C36 C35 H35A . . 109.9 ?
O15 C35 H35B . . 109.9 ?
C36 C35 H35B . . 109.9 ?
H35A C35 H35B . . 108.3 ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 Cl1 O1 Cu1 . . . . -54.4(3) ?
O2 Cl1 O1 Cu1 . . . . -174.8(2) ?
O4 Cl1 O1 Cu1 . . . . 66.3(3) ?
O13 Cl2 O10 Cu2 . . . . -36.3(3) ?
O11 Cl2 O10 Cu2 . . . . 82.0(3) ?
O12 Cl2 O10 Cu2 . . . . -157.0(2) ?
C5 N8 C1 C2 . . . . 0.8(6) ?
Cu1 N8 C1 C2 . . . . 176.6(3) ?
N8 C1 C2 C3 . . . . -0.6(6) ?
C1 C2 C3 C4 . . . . 0.3(6) ?
C2 C3 C4 C5 . . . . -0.2(6) ?
C1 N8 C5 C4 . . . . -0.7(6) ?
Cu1 N8 C5 C4 . . . . -177.0(3) ?
C1 N8 C5 C6 . . . . 176.1(3) ?
Cu1 N8 C5 C6 . . . . -0.1(4) ?
C3 C4 C5 N8 . . . . 0.4(6) ?
C3 C4 C5 C6 . . . . -176.2(4) ?
C7 N2 C6 C5 . . . . -144.7(3) ?
C13 N2 C6 C5 . . . . 86.1(4) ?
Cu1 N2 C6 C5 . . . . -28.0(4) ?
N8 C5 C6 N2 . . . . 19.5(5) ?
C4 C5 C6 N2 . . . . -163.7(3) ?
C6 N2 C7 C8 . . . . 153.8(3) ?
C13 N2 C7 C8 . . . . -77.8(4) ?
Cu1 N2 C7 C8 . . . . 35.6(3) ?
C12 N3 C8 C9 . . . . -1.1(6) ?
Cu1 N3 C8 C9 . . . . 177.2(3) ?
C12 N3 C8 C7 . . . . -178.7(3) ?
Cu1 N3 C8 C7 . . . . -0.4(4) ?
N2 C7 C8 N3 . . . . -24.7(5) ?
N2 C7 C8 C9 . . . . 157.7(3) ?
N3 C8 C9 C10 . . . . 0.4(6) ?
C7 C8 C9 C10 . . . . 177.9(4) ?
C8 C9 C10 C11 . . . . 0.8(6) ?
C9 C10 C11 C12 . . . . -1.4(6) ?
C8 N3 C12 C11 . . . . 0.5(6) ?
Cu1 N3 C12 C11 . . . . -177.6(3) ?
C10 C11 C12 N3 . . . . 0.7(7) ?
C6 N2 C13 C14 . . . . 75.9(4) ?
C7 N2 C13 C14 . . . . -53.6(5) ?
Cu1 N2 C13 C14 . . . . -167.6(3) ?
N2 C13 C14 C14 . . . 2_675 -176.6(4) ?
Cu1 O5 C15 O6 . . . . 1.3(5) ?
Cu1 O5 C15 C16 . . . . -177.7(3) ?
C19 O7 C16 C17 . . . . -0.3(5) ?
C19 O7 C16 C15 . . . . 178.3(4) ?
O6 C15 C16 C17 . . . . -1.2(7) ?
O5 C15 C16 C17 . . . . 177.9(5) ?
O6 C15 C16 O7 . . . . -179.3(4) ?
O5 C15 C16 O7 . . . . -0.3(6) ?
O7 C16 C17 C18 . . . . 0.6(5) ?
C15 C16 C17 C18 . . . . -177.7(4) ?
C16 C17 C18 C19 . . . . -0.6(5) ?
C17 C18 C19 O7 . . . . 0.5(5) ?
C17 C18 C19 C20 . . . . 175.2(5) ?
C16 O7 C19 C18 . . . . -0.1(5) ?
C16 O7 C19 C20 . . . . -176.1(3) ?
Cu2 O8 C20 O9 . . . . 14.6(5) ?
Cu2 O8 C20 C19 . . . . -162.8(3) ?
C18 C19 C20 O9 . . . . -177.6(5) ?
O7 C19 C20 O9 . . . . -3.0(6) ?
C18 C19 C20 O8 . . . . -0.1(7) ?
O7 C19 C20 O8 . . . . 174.5(3) ?
C23 N5 C22 C21 . . . . -60.7(5) ?
C29 N5 C22 C21 . . . . 174.4(3) ?
Cu2 N5 C22 C21 . . . . 57.9(4) ?
C21 C21 C22 N5 2_666 . . . -171.3(4) ?
C29 N5 C23 C24 . . . . -150.9(3) ?
C22 N5 C23 C24 . . . . 86.3(4) ?
Cu2 N5 C23 C24 . . . . -34.5(4) ?
C28 N4 C24 C25 . . . . -0.6(6) ?
Cu2 N4 C24 C25 . . . . 176.6(3) ?
C28 N4 C24 C23 . . . . 179.2(4) ?
Cu2 N4 C24 C23 . . . . -3.5(4) ?
N5 C23 C24 N4 . . . . 26.2(5) ?
N5 C23 C24 C25 . . . . -154.0(4) ?
N4 C24 C25 C26 . . . . 0.8(6) ?
C23 C24 C25 C26 . . . . -179.0(4) ?
C24 C25 C26 C27 . . . . -0.3(6) ?
C25 C26 C27 C28 . . . . -0.5(6) ?
C24 N4 C28 C27 . . . . -0.1(6) ?
Cu2 N4 C28 C27 . . . . -177.0(3) ?
C26 C27 C28 N4 . . . . 0.7(6) ?
C23 N5 C29 C30 . . . . 152.9(3) ?
C22 N5 C29 C30 . . . . -83.0(4) ?
Cu2 N5 C29 C30 . . . . 36.1(4) ?
C34 N6 C30 C31 . . . . 2.0(6) ?
Cu2 N6 C30 C31 . . . . -178.1(3) ?
C34 N6 C30 C29 . . . . -174.2(4) ?
Cu2 N6 C30 C29 . . . . 5.7(4) ?
N5 C29 C30 N6 . . . . -28.8(5) ?
N5 C29 C30 C31 . . . . 155.0(4) ?
N6 C30 C31 C32 . . . . -2.3(6) ?
C29 C30 C31 C32 . . . . 173.8(4) ?
C30 C31 C32 C33 . . . . 1.2(6) ?
C31 C32 C33 C34 . . . . -0.1(6) ?
C30 N6 C34 C33 . . . . -0.8(6) ?
Cu2 N6 C34 C33 . . . . 179.3(3) ?
C32 C33 C34 N6 . . . . -0.2(6) ?



#===END

#

_vrf_PLAT413_2                   
;
PROBLEM:  Short Inter XH3 .. XHn
RESPONSE: This distance is more than the allowed 1.8 Ang by IUCr.
;
_vrf_PLAT417_2                   
;
PROBLEM:  Short Inter D-H..H-D 
RESPONSE: This distance is more than the allowed 1.8 Ang by IUCr.

;
#
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2022348'
loop_
_audit_author_name
_audit_author_address
'Sanjay Mandal'
;IISER Mohali
India
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C36 H40 Cl2 Cu2 N6 O14'
_chemical_formula_sum            'C36 H40 Cl2 Cu2 N6 O14'
_chemical_formula_iupac          ?
_chemical_formula_weight         978.72

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.897(5)
_cell_length_b                   11.6403(15)
_cell_length_c                   24.473(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.670(11)
_cell_angle_gamma                90
_cell_volume                     8650.(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4166
_cell_measurement_theta_min      2.3473
_cell_measurement_theta_max      20.5879
_cell_measurement_temperature    296.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4016

_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      296.(2)

_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  Graphite

_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'


_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            44352
_diffrn_reflns_av_R_equivalents  0.1647
_diffrn_reflns_av_unetI/netI     0.1346
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29

_refine_special_details          
;
;

_reflns_number_total             7717
_reflns_number_gt                4668
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.2025
_refine_ls_R_factor_gt           0.1485
_refine_ls_wR_factor_gt          0.3783
_refine_ls_wR_factor_ref         0.4164
_refine_ls_goodness_of_fit_ref   1.406
_refine_ls_restrained_S_all      1.406
_refine_ls_number_reflns         7717
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.566
_refine_diff_density_min         -2.693
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0031(5)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu01 0.54181(5) 0.29307(12) 0.51602(6) 0.0262(5) Uani d . . . 1 . .
Cu Cu02 0.85553(5) 0.59665(11) 0.71430(6) 0.0271(5) Uani d . . . 1 . .
Cl Cl1 0.88694(11) 0.9106(2) 0.74903(14) 0.0352(8) Uani d . . . 1 . .
O O1 0.3494(3) 0.1196(6) 0.2307(3) 0.029(2) Uani d . . . 1 . .
O O2 0.3896(3) -0.0158(6) 0.2788(3) 0.028(2) Uani d . . . 1 . .
O O3 0.4267(3) 0.1420(6) 0.3573(3) 0.0260(19) Uani d . . . 1 . .
O O4 0.4889(3) 0.3271(6) 0.4589(3) 0.029(2) Uani d . . . 1 . .
O O5 0.4847(3) 0.1340(6) 0.4582(3) 0.028(2) Uani d . . . 1 . .
O O6 0.5623(3) 0.4781(7) 0.5288(3) 0.031(2) Uiso d . . . 1 . .
H H6A 0.5396 0.5234 0.5216 0.046 Uiso d U . R 1 . .
H H6B 0.578 0.4978 0.5043 0.046 Uiso d U . R 1 . .
O O7 0.8915(3) 0.7873(8) 0.7382(4) 0.040(2) Uiso d . . . 1 . .
O O8 0.8846(3) 0.9703(9) 0.6963(4) 0.047(3) Uiso d . . . 1 . .
O O9 0.8474(3) 0.9300(9) 0.7699(4) 0.049(3) Uiso d . . . 1 . .
O O10 0.9256(3) 0.9466(10) 0.7886(4) 0.056(3) Uiso d . . . 1 . .
N N1 0.5792(3) 0.2564(9) 0.4622(4) 0.025(2) Uiso d . . . 1 . .
N N2 0.5877(3) 0.2013(9) 0.5698(4) 0.029(2) Uiso d . . . 1 . .
N N3 0.5121(3) 0.2993(9) 0.5812(4) 0.029(2) Uiso d . . . 1 . .
N N4 0.8977(3) 0.5756(9) 0.6639(4) 0.028(2) Uiso d . . . 1 . .
N N5 0.8184(3) 0.6719(8) 0.6470(4) 0.024(2) Uiso d . . . 1 . .
N N6 0.8065(3) 0.6402(9) 0.7502(4) 0.026(2) Uiso d . . . 1 . .
C C1 0.3766(4) 0.0899(11) 0.2707(5) 0.030(3) Uiso d . . . 1 . .
C C2 0.3969(4) 0.1746(11) 0.3119(5) 0.026(3) Uiso d . . . 1 . .
C C3 0.3916(4) 0.2927(12) 0.3113(5) 0.034(3) Uiso d . . . 1 . .
H H3 0.3733 0.3361 0.2845 0.041 Uiso calc U . R 1 . .
C C4 0.4198(4) 0.3340(12) 0.3600(5) 0.031(3) Uiso d . . . 1 . .
H H4 0.4235 0.4102 0.3715 0.038 Uiso calc U . R 1 . .
C C5 0.4398(4) 0.2419(10) 0.3862(5) 0.025(3) Uiso d . . . 1 . .
C C6 0.4728(4) 0.2298(11) 0.4380(5) 0.029(3) Uiso d . . . 1 . .
C C7 0.5773(4) 0.3038(11) 0.4101(5) 0.032(3) Uiso d . . . 1 . .
H H7 0.5544 0.3542 0.3967 0.039 Uiso calc U . R 1 . .
C C8 0.6080(4) 0.2795(12) 0.3765(6) 0.039(3) Uiso d . . . 1 . .
H H8 0.6066 0.316 0.3424 0.047 Uiso calc U . R 1 . .
C C9 0.6408(5) 0.1991(13) 0.3953(6) 0.043(4) Uiso d . . . 1 . .
H H9 0.6614 0.1806 0.3735 0.052 Uiso calc U . R 1 . .
C C10 0.6427(4) 0.1458(11) 0.4477(5) 0.032(3) Uiso d . . . 1 . .
H H10 0.6644 0.0917 0.4605 0.039 Uiso calc U . R 1 . .
C C11 0.6115(4) 0.1766(11) 0.4795(5) 0.029(3) Uiso d . . . 1 . .
C C12 0.6091(4) 0.1207(11) 0.5345(5) 0.032(3) Uiso d . . . 1 . .
H H12A 0.5922 0.0502 0.5282 0.039 Uiso calc U . R 1 . .
H H12B 0.6385 0.1015 0.5538 0.039 Uiso calc U . R 1 . .
C C13 0.5606(4) 0.1390(11) 0.6049(5) 0.027(3) Uiso d . . . 1 . .
H H13A 0.5795 0.1089 0.638 0.032 Uiso calc U . R 1 . .
H H13B 0.5454 0.0751 0.5843 0.032 Uiso calc U . R 1 . .
C C14 0.5279(4) 0.2213(11) 0.6210(5) 0.027(3) Uiso d . . . 1 . .
C C15 0.5136(4) 0.2178(12) 0.6704(5) 0.036(3) Uiso d . . . 1 . .
H H15 0.5259 0.1659 0.6978 0.043 Uiso calc U . R 1 . .
C C16 0.4810(4) 0.2916(11) 0.6796(5) 0.033(3) Uiso d . . . 1 . .
H H16 0.47 0.2893 0.7125 0.04 Uiso calc U . R 1 . .
C C17 0.4648(4) 0.3702(12) 0.6375(5) 0.036(3) Uiso d . . . 1 . .
H H17 0.4429 0.4218 0.6423 0.043 Uiso calc U . R 1 . .
C C18 0.4810(4) 0.3715(11) 0.5899(5) 0.025(3) Uiso d . . . 1 . .
H H18 0.4701 0.4246 0.5625 0.031 Uiso calc U . R 1 . .
C C19 0.6205(4) 0.2764(11) 0.6055(5) 0.030(3) Uiso d . . . 1 . .
H H19A 0.6341 0.2328 0.638 0.035 Uiso calc U . R 1 . .
H H19B 0.605 0.3404 0.6183 0.035 Uiso calc U . R 1 . .
C C20 0.6580(4) 0.3254(11) 0.5768(5) 0.030(3) Uiso d . . . 1 . .
H H20A 0.6757 0.2627 0.5669 0.035 Uiso calc U . R 1 . .
H H20B 0.645 0.3655 0.543 0.035 Uiso calc U . R 1 . .
C C21 0.6870(4) 0.4075(11) 0.6159(5) 0.030(3) Uiso d . . . 1 . .
H H21A 0.6697 0.4739 0.6224 0.036 Uiso calc U . R 1 . .
H H21B 0.6967 0.3696 0.6514 0.036 Uiso calc U . R 1 . .
C C22 0.7267(4) 0.4474(12) 0.5937(5) 0.032(3) Uiso d . . . 1 . .
H H22A 0.7173 0.4878 0.5589 0.038 Uiso calc U . R 1 . .
H H22B 0.7441 0.3815 0.5866 0.038 Uiso calc U . R 1 . .
C C23 0.7555(4) 0.5289(11) 0.6364(5) 0.032(3) Uiso d . . . 1 . .
H H23A 0.7368 0.5852 0.6498 0.038 Uiso calc U . R 1 . .
H H23B 0.7701 0.4845 0.6681 0.038 Uiso calc U . R 1 . .
C C24 0.7892(4) 0.5888(11) 0.6099(5) 0.027(3) Uiso d . . . 1 . .
H H24A 0.774 0.6302 0.5775 0.033 Uiso calc U . R 1 . .
H H24B 0.8076 0.5313 0.597 0.033 Uiso calc U . R 1 . .
C C25 0.8522(4) 0.7207(12) 0.6150(5) 0.034(3) Uiso d . . . 1 . .
H H25A 0.8382 0.7355 0.5767 0.041 Uiso calc U . R 1 . .
H H25B 0.8635 0.7929 0.6315 0.041 Uiso calc U . R 1 . .
C C26 0.8881(4) 0.6403(11) 0.6161(5) 0.026(3) Uiso d . . . 1 . .
C C27 0.9130(4) 0.6276(11) 0.5747(5) 0.031(3) Uiso d . . . 1 . .
H H27 0.9061 0.6708 0.5423 0.037 Uiso calc U . R 1 . .
C C28 0.9472(4) 0.5531(11) 0.5811(5) 0.032(3) Uiso d . . . 1 . .
H H28 0.9637 0.5462 0.5531 0.038 Uiso calc U . R 1 . .
C C29 0.9578(4) 0.4870(12) 0.6288(5) 0.037(3) Uiso d . . . 1 . .
H H29 0.9814 0.4362 0.6339 0.045 Uiso calc U . R 1 . .
C C30 0.9312(4) 0.5006(11) 0.6693(5) 0.030(3) Uiso d . . . 1 . .
H H30 0.9371 0.4556 0.7012 0.036 Uiso calc U . R 1 . .
C C31 0.7912(4) 0.7607(11) 0.6687(5) 0.029(3) Uiso d . . . 1 . .
H H31A 0.765 0.7766 0.6412 0.035 Uiso calc U . R 1 . .
H H31B 0.8079 0.8314 0.6759 0.035 Uiso calc U . R 1 . .
C C32 0.7783(4) 0.7178(11) 0.7220(5) 0.031(3) Uiso d . . . 1 . .
C C33 0.7412(4) 0.7533(12) 0.7399(5) 0.039(3) Uiso d . . . 1 . .
H H33 0.7228 0.8077 0.7198 0.047 Uiso calc U . R 1 . .
C C34 0.7314(5) 0.7076(13) 0.7883(6) 0.046(4) Uiso d . . . 1 . .
H H34 0.7058 0.7293 0.8006 0.055 Uiso calc U . R 1 . .
C C35 0.7593(4) 0.6311(12) 0.8176(6) 0.038(3) Uiso d . . . 1 . .
H H35 0.7536 0.6021 0.8509 0.045 Uiso calc U . R 1 . .
C C36 0.7957(5) 0.5964(12) 0.7985(6) 0.038(3) Uiso d . . . 1 . .
H H36 0.8139 0.5414 0.8185 0.046 Uiso calc U . R 1 . .
Cl Cl2 0.3103(2) 0.1380(6) 0.4405(3) 0.0955(18) Uiso d . . . 1 . .
O O11 0.3642(7) 0.151(2) 0.4419(9) 0.168(8) Uiso d . . . 1 . .
O O12 0.3013(3) 0.0954(10) 0.3886(4) 0.058(3) Uiso d . . . 1 . .
O O13 0.3023(6) 0.2625(18) 0.4382(8) 0.135(6) Uiso d . . . 1 . .
O O14 0.3227(5) 0.0913(14) 0.4903(7) 0.105(5) Uiso d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu01 N1 . 1.952(10) ?
Cu01 O4 . 1.984(9) ?
Cu01 N3 . 1.985(10) ?
Cu01 N2 . 2.048(10) ?
Cu01 O6 . 2.251(9) ?
Cu02 N6 . 1.953(10) ?
Cu02 O2 8_556 1.968(8) ?
Cu02 N4 . 1.968(10) ?
Cu02 N5 . 2.025(9) ?
Cu02 O7 . 2.502(10) ?
Cl1 O9 . 1.428(10) ?
Cl1 O10 . 1.454(11) ?
Cl1 O8 . 1.455(10) ?
Cl1 O7 . 1.472(10) ?
O1 C1 . 1.216(14) ?
O2 C1 . 1.299(15) ?
O2 Cu02 8_455 1.968(8) ?
O3 C2 . 1.360(14) ?
O3 C5 . 1.383(14) ?
O4 C6 . 1.304(14) ?
O5 C6 . 1.248(15) ?
N1 C11 . 1.372(15) ?
N1 C7 . 1.381(15) ?
N2 C19 . 1.493(15) ?
N2 C13 . 1.495(15) ?
N2 C12 . 1.507(16) ?
N3 C18 . 1.321(15) ?
N3 C14 . 1.355(15) ?
N4 C30 . 1.341(16) ?
N4 C26 . 1.377(15) ?
N5 C31 . 1.490(15) ?
N5 C24 . 1.506(15) ?
N5 C25 . 1.527(15) ?
N6 C32 . 1.355(16) ?
N6 C36 . 1.384(16) ?
C1 C2 . 1.466(17) ?
C2 C3 . 1.384(18) ?
C3 C4 . 1.425(17) ?
C4 C5 . 1.340(17) ?
C5 C6 . 1.477(16) ?
C7 C8 . 1.394(17) ?
C8 C9 . 1.393(19) ?
C9 C10 . 1.414(18) ?
C10 C11 . 1.396(17) ?
C11 C12 . 1.510(17) ?
C13 C14 . 1.498(17) ?
C14 C15 . 1.362(17) ?
C15 C16 . 1.375(18) ?
C16 C17 . 1.399(18) ?
C17 C18 . 1.351(17) ?
C19 C20 . 1.567(17) ?
C20 C21 . 1.522(16) ?
C21 C22 . 1.504(17) ?
C22 C23 . 1.562(17) ?
C23 C24 . 1.497(17) ?
C25 C26 . 1.446(17) ?
C26 C27 . 1.388(17) ?
C27 C28 . 1.354(18) ?
C28 C29 . 1.387(18) ?
C29 C30 . 1.409(18) ?
C31 C32 . 1.517(17) ?
C32 C33 . 1.364(18) ?
C33 C34 . 1.38(2) ?
C34 C35 . 1.349(19) ?
C35 C36 . 1.355(19) ?
Cl2 O14 . 1.325(16) ?
Cl2 O12 . 1.343(11) ?
Cl2 O13 . 1.47(2) ?
Cl2 O11 . 1.67(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cu01 O4 . . 94.7(4) ?
N1 Cu01 N3 . . 165.9(4) ?
O4 Cu01 N3 . . 96.6(4) ?
N1 Cu01 N2 . . 83.9(4) ?
O4 Cu01 N2 . . 159.9(4) ?
N3 Cu01 N2 . . 82.6(4) ?
N1 Cu01 O6 . . 96.7(4) ?
O4 Cu01 O6 . . 94.6(3) ?
N3 Cu01 O6 . . 90.8(4) ?
N2 Cu01 O6 . . 105.4(4) ?
N6 Cu02 O2 . 8_556 96.2(4) ?
N6 Cu02 N4 . . 166.6(4) ?
O2 Cu02 N4 8_556 . 97.2(4) ?
N6 Cu02 N5 . . 83.3(4) ?
O2 Cu02 N5 8_556 . 176.8(4) ?
N4 Cu02 N5 . . 83.4(4) ?
N6 Cu02 O7 . . 90.7(4) ?
O2 Cu02 O7 8_556 . 95.1(3) ?
N4 Cu02 O7 . . 86.5(4) ?
N5 Cu02 O7 . . 88.1(3) ?
O9 Cl1 O10 . . 111.6(6) ?
O9 Cl1 O8 . . 109.6(6) ?
O10 Cl1 O8 . . 110.7(6) ?
O9 Cl1 O7 . . 109.6(6) ?
O10 Cl1 O7 . . 107.9(6) ?
O8 Cl1 O7 . . 107.3(6) ?
C1 O2 Cu02 . 8_455 103.0(7) ?
C2 O3 C5 . . 105.9(9) ?
C6 O4 Cu01 . . 108.0(7) ?
Cl1 O7 Cu02 . . 148.7(6) ?
C11 N1 C7 . . 117.3(10) ?
C11 N1 Cu01 . . 115.3(8) ?
C7 N1 Cu01 . . 127.3(8) ?
C19 N2 C13 . . 109.8(9) ?
C19 N2 C12 . . 112.2(9) ?
C13 N2 C12 . . 112.3(10) ?
C19 N2 Cu01 . . 112.7(8) ?
C13 N2 Cu01 . . 103.2(7) ?
C12 N2 Cu01 . . 106.4(7) ?
C18 N3 C14 . . 119.2(11) ?
C18 N3 Cu01 . . 127.6(8) ?
C14 N3 Cu01 . . 113.2(8) ?
C30 N4 C26 . . 118.8(10) ?
C30 N4 Cu02 . . 127.4(8) ?
C26 N4 Cu02 . . 113.6(8) ?
C31 N5 C24 . . 110.3(9) ?
C31 N5 C25 . . 114.2(10) ?
C24 N5 C25 . . 108.7(9) ?
C31 N5 Cu02 . . 106.3(6) ?
C24 N5 Cu02 . . 113.5(7) ?
C25 N5 Cu02 . . 103.8(7) ?
C32 N6 C36 . . 116.5(11) ?
C32 N6 Cu02 . . 115.1(8) ?
C36 N6 Cu02 . . 128.3(9) ?
O1 C1 O2 . . 122.8(11) ?
O1 C1 C2 . . 120.4(12) ?
O2 C1 C2 . . 116.8(11) ?
O3 C2 C3 . . 110.3(10) ?
O3 C2 C1 . . 120.9(11) ?
C3 C2 C1 . . 128.7(11) ?
C2 C3 C4 . . 105.9(11) ?
C5 C4 C3 . . 106.7(12) ?
C4 C5 O3 . . 111.2(10) ?
C4 C5 C6 . . 132.1(12) ?
O3 C5 C6 . . 116.6(10) ?
O5 C6 O4 . . 123.8(11) ?
O5 C6 C5 . . 122.2(11) ?
O4 C6 C5 . . 114.0(11) ?
N1 C7 C8 . . 123.1(12) ?
C9 C8 C7 . . 118.3(13) ?
C8 C9 C10 . . 120.0(13) ?
C11 C10 C9 . . 118.3(12) ?
N1 C11 C10 . . 122.8(11) ?
N1 C11 C12 . . 114.5(11) ?
C10 C11 C12 . . 122.7(11) ?
N2 C12 C11 . . 109.9(10) ?
N2 C13 C14 . . 108.5(10) ?
N3 C14 C15 . . 121.6(12) ?
N3 C14 C13 . . 114.3(10) ?
C15 C14 C13 . . 124.0(11) ?
C14 C15 C16 . . 119.7(13) ?
C15 C16 C17 . . 117.4(12) ?
C18 C17 C16 . . 120.2(13) ?
N3 C18 C17 . . 121.9(12) ?
N2 C19 C20 . . 115.4(9) ?
C21 C20 C19 . . 110.2(10) ?
C22 C21 C20 . . 113.1(10) ?
C21 C22 C23 . . 110.3(10) ?
C24 C23 C22 . . 110.4(10) ?
C23 C24 N5 . . 115.2(10) ?
C26 C25 N5 . . 110.1(10) ?
N4 C26 C27 . . 120.0(11) ?
N4 C26 C25 . . 114.5(11) ?
C27 C26 C25 . . 125.5(11) ?
C28 C27 C26 . . 120.8(12) ?
C27 C28 C29 . . 120.7(12) ?
C28 C29 C30 . . 116.9(12) ?
N4 C30 C29 . . 122.9(12) ?
N5 C31 C32 . . 109.5(10) ?
N6 C32 C33 . . 122.5(12) ?
N6 C32 C31 . . 114.2(11) ?
C33 C32 C31 . . 123.3(12) ?
C32 C33 C34 . . 119.4(14) ?
C35 C34 C33 . . 119.2(15) ?
C34 C35 C36 . . 120.2(14) ?
C35 C36 N6 . . 122.2(13) ?
O14 Cl2 O12 . . 133.8(11) ?
O14 Cl2 O13 . . 117.2(11) ?
O12 Cl2 O13 . . 108.9(10) ?
O14 Cl2 O11 . . 84.4(11) ?
O12 Cl2 O11 . . 94.9(10) ?
O13 Cl2 O11 . . 93.9(12) ?




#===END

#

_vrf_PLAT201_3                   
;
PROBLEM:  Isotropic non-H Atoms in Main Residue(s) 
RESPONSE: For convergence of refinement these were treated isotropically.
;

_vrf_PLAT213_3                   
;
PROBLEM:  Atom  has ADP max/min Ratio 
RESPONSE: There was no disorder found.
;

_vrf_PLAT250_3                   
;
PROBLEM:  Large U3/U1 Ratio for Average U(i,j) Tensor
RESPONSE: No systematic error was found in the data.
;

_vrf_PLAT084_3                   
;
PROBLEM:  High wR2 Value (i.e. > 0.25)
RESPONSE: For convergence of refinement only a few 
atoms were refined anisotropically.
;

_vrf_PLAT097_3                   
;
PROBLEM:  Large Reported Max. (Positive) Residual Density
RESPONSE: No meaningful atom can be assigned to this.
;

_vrf_PLAT341_3                   
;
PROBLEM:  Low Bond Precision on C-C Bonds 
RESPONSE: A better crystal could not be obtained.
;

_vrf_PLAT420_3                   
;
PROBLEM:  D-H Without Acceptor 
RESPONSE: No hydrogen bond can be found but the 
geometric parameters are accurate.
;

#
