#------------------------------------------------------------------------------
#$Date: 2022-11-09 02:03:42 +0200 (Wed, 09 Nov 2022) $
#$Revision: 279129 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/17/7711732.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7711732
loop_
_publ_author_name
'Gogia, Alisha'
'Khullar, Sadhika'
'Chanda, Alokananda'
'Mandal, Sanjay K.'
_publ_section_title
;
 Effect of the flexible chain length of a dimetal subunit on the formation
 of 1D coordination polymers to molecular rectangles
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02850F
_journal_year                    2022
_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_weight         2057.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-11-05 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                118.725(3)
_cell_angle_beta                 99.565(4)
_cell_angle_gamma                99.527(4)
_cell_formula_units_Z            2
_cell_length_a                   15.172(4)
_cell_length_b                   18.286(5)
_cell_length_c                   18.415(5)
_cell_measurement_reflns_used    6789
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      22.6471
_cell_measurement_theta_min      2.1924
_cell_volume                     4236(2)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_collection       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_av_unetI/netI     0.1294
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52282
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         1.29
_diffrn_source                   'Sealed tube'
_diffrn_source_type              'Fine Focus'
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.758
_refine_diff_density_min         -1.389
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    145
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         15123
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1902
_refine_ls_R_factor_gt           0.1175
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1047P)²+63.7258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2837
_refine_ls_wR_factor_ref         0.3210
_reflns_number_gt                8565
_reflns_number_total             15123
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02850f2.cif
_cod_data_source_block           1
_cod_original_cell_volume        4236.(2)
_cod_database_code               7711732
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . .
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'
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_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_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) ?
