#------------------------------------------------------------------------------
#$Date: 2021-06-08 10:36:59 +0300 (Tue, 08 Jun 2021) $
#$Revision: 266255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/32/1563208.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_1563208
loop_
_publ_author_name
'Shi, Fa-Nian'
'Silva, Ana Rosa'
'Rocha, João'
_publ_section_title
;
 Metal-organic framework based on copper(I) sulfate and
 4,4′-bipyridine catalyzes the cyclopropanation of styrene
;
_journal_issue                   8
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2196
_journal_page_last               2203
_journal_paper_doi               10.1016/j.jssc.2011.06.023
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'C20 H28 Cu2 N4 O10 S'
_chemical_formula_weight         643.60
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.371(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   29.107(2)
_cell_length_b                   17.1516(12)
_cell_length_c                   21.5943(15)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.10
_cell_measurement_theta_min      2.96
_cell_volume                     10106.3(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            178549
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    1.827
_exptl_absorpt_correction_T_max  0.8676
_exptl_absorpt_correction_T_min  0.6893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5280
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.669
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1459
_refine_ls_number_reflns         30804
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0465P)²+23.4363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                20091
_reflns_number_total             30804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-2196.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        10106.1(12)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1563208
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.118484(15) 0.28937(2) 0.074653(17) 0.02264(9) Uani 1 1 d . . .
Cu2 Cu 0.230515(15) 0.29575(2) 0.166675(17) 0.02473(9) Uani 1 1 d . . .
Cu3 Cu 0.260811(14) 0.70374(2) -0.139938(17) 0.02240(8) Uani 1 1 d . . .
Cu4 Cu 0.372081(15) 0.71052(2) -0.044945(18) 0.02398(9) Uani 1 1 d . . .
Cu5 Cu 0.019076(15) 0.70660(3) 0.345077(18) 0.02622(9) Uani 1 1 d . . .
Cu6 Cu 0.130422(14) 0.70512(2) 0.444613(17) 0.01999(8) Uani 1 1 d . . .
Cu7 Cu 0.488013(15) 0.28541(3) 0.661558(18) 0.02694(9) Uani 1 1 d . . .
Cu8 Cu 0.375598(16) 0.29015(2) 0.572609(18) 0.02599(9) Uani 1 1 d . . .
S1 S 0.16742(3) 0.47434(4) 0.12670(4) 0.02367(16) Uani 1 1 d . . .
S2 S 0.30991(3) 0.52930(4) -0.10018(3) 0.01981(14) Uani 1 1 d . . .
S3 S 0.08613(3) 0.52874(5) 0.39140(4) 0.02414(16) Uani 1 1 d . . .
S4 S 0.44237(3) 0.47012(5) 0.61545(4) 0.02651(17) Uani 1 1 d . . .
C1 C 0.11201(16) 0.19805(19) 0.18265(16) 0.0358(9) Uani 1 1 d . . .
H1 H 0.1121 0.1543 0.1558 0.043 Uiso 1 1 calc R . .
C2 C 0.11178(17) 0.18483(19) 0.24556(17) 0.0394(10) Uani 1 1 d . . .
H2 H 0.1122 0.1330 0.2612 0.047 Uiso 1 1 calc R . .
C3 C 0.11087(11) 0.24741(17) 0.28606(13) 0.0177(6) Uani 1 1 d . . .
C4 C 0.10810(15) 0.32071(18) 0.25861(16) 0.0304(8) Uani 1 1 d . . .
H4 H 0.1059 0.3655 0.2833 0.036 Uiso 1 1 calc R . .
C5 C 0.10858(15) 0.32876(19) 0.19531(16) 0.0318(8) Uani 1 1 d . . .
H5 H 0.1063 0.3798 0.1774 0.038 Uiso 1 1 calc R . .
C6 C 0.11348(14) 0.15880(18) 0.44664(15) 0.0276(7) Uani 1 1 d . . .
H6 H 0.1124 0.1082 0.4640 0.033 Uiso 1 1 calc R . .
C7 C 0.11093(13) 0.16504(18) 0.38186(15) 0.0246(7) Uani 1 1 d . . .
H7 H 0.1080 0.1195 0.3557 0.030 Uiso 1 1 calc R . .
C8 C 0.11270(11) 0.23792(17) 0.35502(13) 0.0168(5) Uani 1 1 d . . .
C9 C 0.11694(16) 0.30195(19) 0.39627(16) 0.0353(9) Uani 1 1 d . . .
H9 H 0.1185 0.3531 0.3803 0.042 Uiso 1 1 calc R . .
C10 C 0.11891(15) 0.29092(19) 0.46064(15) 0.0319(8) Uani 1 1 d . . .
H10 H 0.1214 0.3354 0.4878 0.038 Uiso 1 1 calc R . .
C11 C 0.23509(14) 0.2037(2) 0.28007(15) 0.0313(8) Uani 1 1 d . . .
H11 H 0.2329 0.1605 0.2516 0.038 Uiso 1 1 calc R . .
C12 C 0.23725(16) 0.1893(2) 0.34414(16) 0.0361(9) Uani 1 1 d . . .
H12 H 0.2362 0.1373 0.3586 0.043 Uiso 1 1 calc R . .
C13 C 0.24093(11) 0.25129(18) 0.38748(13) 0.0199(6) Uani 1 1 d . . .
C14 C 0.24294(15) 0.3256(2) 0.36279(16) 0.0322(8) Uani 1 1 d . . .
H14 H 0.2462 0.3699 0.3904 0.039 Uiso 1 1 calc R . .
C15 C 0.24022(15) 0.3351(2) 0.29809(16) 0.0338(8) Uani 1 1 d . . .
H15 H 0.2414 0.3865 0.2823 0.041 Uiso 1 1 calc R . .
C16 C 0.23418(13) 0.1570(2) 0.54155(16) 0.0294(7) Uani 1 1 d . . .
H16 H 0.2304 0.1061 0.5565 0.035 Uiso 1 1 calc R . .
C17 C 0.23639(14) 0.1652(2) 0.47891(16) 0.0299(7) Uani 1 1 d . . .
H17 H 0.2341 0.1207 0.4519 0.036 Uiso 1 1 calc R . .
C18 C 0.24190(11) 0.23895(18) 0.45565(13) 0.0199(6) Uani 1 1 d . . .
C19 C 0.24684(19) 0.3003(2) 0.49917(17) 0.0462(11) Uani 1 1 d . . .
H19 H 0.2521 0.3515 0.4863 0.055 Uiso 1 1 calc R . .
C20 C 0.24421(18) 0.2878(2) 0.56098(17) 0.0450(11) Uani 1 1 d . . .
H20 H 0.2475 0.3311 0.5896 0.054 Uiso 1 1 calc R . .
C21 C 0.24447(12) 0.6636(2) -0.02155(15) 0.0243(6) Uani 1 1 d . . .
H21 H 0.2375 0.6137 -0.0417 0.029 Uiso 1 1 calc R . .
C22 C 0.24294(12) 0.67298(19) 0.04155(15) 0.0230(6) Uani 1 1 d . . .
H22 H 0.2346 0.6303 0.0636 0.028 Uiso 1 1 calc R . .
C23 C 0.25373(10) 0.74580(18) 0.07230(14) 0.0184(6) Uani 1 1 d . . .
C24 C 0.26422(12) 0.80679(19) 0.03624(15) 0.0239(6) Uani 1 1 d . . .
H24 H 0.2714 0.8574 0.0550 0.029 Uiso 1 1 calc R . .
C25 C 0.26413(12) 0.79300(19) -0.02677(15) 0.0253(6) Uani 1 1 d . . .
H25 H 0.2705 0.8353 -0.0511 0.030 Uiso 1 1 calc R . .
C26 C 0.26215(12) 0.70753(19) 0.24810(15) 0.0235(6) Uani 1 1 d . . .
H26 H 0.2655 0.6640 0.2765 0.028 Uiso 1 1 calc R . .
C27 C 0.25983(12) 0.69429(19) 0.18381(15) 0.0242(6) Uani 1 1 d . . .
H27 H 0.2614 0.6426 0.1689 0.029 Uiso 1 1 calc R . .
C28 C 0.25516(11) 0.75723(18) 0.14100(14) 0.0186(6) Uani 1 1 d . . .
C29 C 0.25277(12) 0.83127(19) 0.16597(15) 0.0233(6) Uani 1 1 d . . .
H29 H 0.2496 0.8758 0.1386 0.028 Uiso 1 1 calc R . .
C30 C 0.25503(12) 0.84012(19) 0.23081(15) 0.0246(7) Uani 1 1 d . . .
H30 H 0.2531 0.8912 0.2467 0.030 Uiso 1 1 calc R . .
C31 C 0.36629(11) 0.66010(18) 0.07855(15) 0.0209(6) Uani 1 1 d . . .
H31 H 0.3569 0.6116 0.0565 0.025 Uiso 1 1 calc R . .
C32 C 0.36925(11) 0.66596(17) 0.14386(15) 0.0208(6) Uani 1 1 d . . .
H32 H 0.3619 0.6221 0.1657 0.025 Uiso 1 1 calc R . .
C33 C 0.38299(11) 0.73646(17) 0.17747(14) 0.0187(6) Uani 1 1 d . . .
C34 C 0.39427(11) 0.79819(18) 0.14299(15) 0.0219(6) Uani 1 1 d . . .
H34 H 0.4045 0.8469 0.1642 0.026 Uiso 1 1 calc R . .
C35 C 0.39045(12) 0.78800(19) 0.07786(16) 0.0244(6) Uani 1 1 d . . .
H35 H 0.3983 0.8306 0.0552 0.029 Uiso 1 1 calc R . .
C36 C 0.38397(13) 0.69795(19) 0.34999(16) 0.0270(7) Uani 1 1 d . . .
H36 H 0.3850 0.6545 0.3777 0.032 Uiso 1 1 calc R . .
C37 C 0.38681(13) 0.68430(19) 0.28804(15) 0.0261(7) Uani 1 1 d . . .
H37 H 0.3905 0.6327 0.2744 0.031 Uiso 1 1 calc R . .
C38 C 0.38423(11) 0.74742(17) 0.24596(14) 0.0191(6) Uani 1 1 d . . .
C39 C 0.38091(13) 0.82098(19) 0.27023(16) 0.0275(7) Uani 1 1 d . . .
H39 H 0.3799 0.8655 0.2437 0.033 Uiso 1 1 calc R . .
C40 C 0.37908(14) 0.83008(19) 0.33273(16) 0.0289(7) Uani 1 1 d . . .
H40 H 0.3772 0.8814 0.3483 0.035 Uiso 1 1 calc R . .
C41 C 0.00947(13) 0.6597(2) 0.46634(15) 0.0293(7) Uani 1 1 d . . .
H41 H 0.0099 0.6086 0.4496 0.035 Uiso 1 1 calc R . .
C42 C 0.00728(14) 0.6680(2) 0.52925(16) 0.0300(8) Uani 1 1 d . . .
H42 H 0.0060 0.6232 0.5544 0.036 Uiso 1 1 calc R . .
C43 C 0.00692(11) 0.74163(19) 0.55522(13) 0.0193(6) Uani 1 1 d . . .
C44 C 0.00723(15) 0.8049(2) 0.51496(16) 0.0331(8) Uani 1 1 d . . .
H44 H 0.0060 0.8565 0.5301 0.040 Uiso 1 1 calc R . .
C45 C 0.00940(14) 0.7922(2) 0.45257(15) 0.0311(8) Uani 1 1 d . . .
H45 H 0.0097 0.8361 0.4259 0.037 Uiso 1 1 calc R . .
C46 C 0.00820(14) 0.7029(2) 0.72835(16) 0.0321(8) Uani 1 1 d . . .
H46 H 0.0062 0.6594 0.7546 0.038 Uiso 1 1 calc R . .
C47 C 0.00444(15) 0.6901(2) 0.66338(16) 0.0329(8) Uani 1 1 d . . .
H47 H -0.0009 0.6389 0.6455 0.039 Uiso 1 1 calc R . .
C48 C 0.00847(11) 0.75302(18) 0.62401(14) 0.0199(6) Uani 1 1 d . . .
C49 C 0.01499(13) 0.8259(2) 0.65335(15) 0.0289(7) Uani 1 1 d . . .
H49 H 0.0176 0.8705 0.6287 0.035 Uiso 1 1 calc R . .
C50 C 0.01766(13) 0.8344(2) 0.71787(15) 0.0282(7) Uani 1 1 d . . .
H50 H 0.0219 0.8852 0.7364 0.034 Uiso 1 1 calc R . .
C51 C 0.12965(12) 0.65382(18) 0.57049(14) 0.0229(6) Uani 1 1 d . . .
H51 H 0.1279 0.6031 0.5521 0.027 Uiso 1 1 calc R . .
C52 C 0.13170(12) 0.66076(18) 0.63564(15) 0.0228(6) Uani 1 1 d . . .
H52 H 0.1311 0.6154 0.6606 0.027 Uiso 1 1 calc R . .
C53 C 0.13459(10) 0.73418(17) 0.66420(13) 0.0156(5) Uani 1 1 d . . .
C54 C 0.13463(12) 0.79830(18) 0.62437(14) 0.0210(6) Uani 1 1 d . . .
H54 H 0.1362 0.8496 0.6415 0.025 Uiso 1 1 calc R . .
C55 C 0.13237(12) 0.78686(18) 0.55978(14) 0.0212(6) Uani 1 1 d . . .
H55 H 0.1324 0.8313 0.5335 0.025 Uiso 1 1 calc R . .
C56 C 0.12970(13) 0.69898(18) 0.83453(15) 0.0264(7) Uani 1 1 d . . .
H56 H 0.1243 0.6565 0.8595 0.032 Uiso 1 1 calc R . .
C57 C 0.12895(14) 0.68453(18) 0.77118(15) 0.0274(7) Uani 1 1 d . . .
H57 H 0.1228 0.6333 0.7535 0.033 Uiso 1 1 calc R . .
C58 C 0.13719(10) 0.74524(17) 0.73331(13) 0.0155(5) Uani 1 1 d . . .
C59 C 0.14804(13) 0.81750(18) 0.76376(15) 0.0243(7) Uani 1 1 d . . .
H59 H 0.1557 0.8601 0.7410 0.029 Uiso 1 1 calc R . .
C60 C 0.14773(13) 0.82761(18) 0.82712(14) 0.0244(7) Uani 1 1 d . . .
H60 H 0.1550 0.8778 0.8467 0.029 Uiso 1 1 calc R . .
C61 C 0.48168(12) 0.20581(19) 0.77393(15) 0.0243(6) Uani 1 1 d . . .
H61 H 0.4742 0.1621 0.7451 0.029 Uiso 1 1 calc R . .
C62 C 0.48370(12) 0.19537(19) 0.83828(15) 0.0246(6) Uani 1 1 d . . .
H62 H 0.4779 0.1455 0.8532 0.029 Uiso 1 1 calc R . .
C63 C 0.49449(11) 0.25983(18) 0.88144(13) 0.0188(6) Uani 1 1 d . . .
C64 C 0.50294(11) 0.33106(18) 0.85652(14) 0.0216(6) Uani 1 1 d . . .
H64 H 0.5105 0.3759 0.8841 0.026 Uiso 1 1 calc R . .
C65 C 0.50023(12) 0.33637(19) 0.79126(14) 0.0233(6) Uani 1 1 d . . .
H65 H 0.5060 0.3855 0.7749 0.028 Uiso 1 1 calc R . .
C66 C 0.50573(12) 0.1739(2) 1.04589(15) 0.0264(7) Uani 1 1 d . . .
H66 H 0.5134 0.1249 1.0675 0.032 Uiso 1 1 calc R . .
C67 C 0.50758(12) 0.18078(19) 0.98331(15) 0.0237(6) Uani 1 1 d . . .
H67 H 0.5165 0.1373 0.9627 0.028 Uiso 1 1 calc R . .
C68 C 0.49624(11) 0.25171(18) 0.95061(14) 0.0199(6) Uani 1 1 d . . .
C69 C 0.48528(12) 0.31446(19) 0.98400(15) 0.0239(6) Uani 1 1 d . . .
H69 H 0.4784 0.3644 0.9638 0.029 Uiso 1 1 calc R . .
C70 C 0.48457(13) 0.3030(2) 1.04710(15) 0.0268(7) Uani 1 1 d . . .
H70 H 0.4774 0.3462 1.0698 0.032 Uiso 1 1 calc R . .
C71 C 0.35647(12) 0.20868(19) 0.67605(14) 0.0242(6) Uani 1 1 d . . .
H71 H 0.3497 0.1661 0.6461 0.029 Uiso 1 1 calc R . .
C72 C 0.35395(12) 0.19706(19) 0.73781(15) 0.0260(7) Uani 1 1 d . . .
H72 H 0.3457 0.1471 0.7498 0.031 Uiso 1 1 calc R . .
C73 C 0.36359(11) 0.25877(17) 0.78285(14) 0.0190(6) Uani 1 1 d . . .
C74 C 0.37385(12) 0.33104(18) 0.76120(15) 0.0239(6) Uani 1 1 d . . .
H74 H 0.3795 0.3751 0.7895 0.029 Uiso 1 1 calc R . .
C75 C 0.37575(13) 0.33837(19) 0.69863(15) 0.0265(7) Uani 1 1 d . . .
H75 H 0.3827 0.3881 0.6847 0.032 Uiso 1 1 calc R . .
C76 C 0.38016(12) 0.16767(19) 0.94757(15) 0.0244(6) Uani 1 1 d . . .
H76 H 0.3887 0.1181 0.9680 0.029 Uiso 1 1 calc R . .
C77 C 0.37710(12) 0.17571(18) 0.88266(15) 0.0242(6) Uani 1 1 d . . .
H77 H 0.3831 0.1323 0.8592 0.029 Uiso 1 1 calc R . .
C78 C 0.36514(11) 0.24769(17) 0.85194(14) 0.0187(6) Uani 1 1 d . . .
C79 C 0.35624(12) 0.30934(18) 0.88861(15) 0.0228(6) Uani 1 1 d . . .
H79 H 0.3479 0.3595 0.8694 0.027 Uiso 1 1 calc R . .
C80 C 0.35969(12) 0.29631(18) 0.95294(15) 0.0236(6) Uani 1 1 d . . .
H80 H 0.3533 0.3386 0.9772 0.028 Uiso 1 1 calc R . .
N1 N 0.11208(10) 0.26890(15) 0.15773(12) 0.0198(5) Uani 1 1 d . . .
N2 N 0.11742(9) 0.22047(15) 0.48633(11) 0.0190(5) Uani 1 1 d . . .
N3 N 0.23603(10) 0.27567(15) 0.25653(11) 0.0211(5) Uani 1 1 d . . .
N4 N 0.23718(10) 0.21723(17) 0.58215(12) 0.0233(5) Uani 1 1 d . . .
N5 N 0.25535(9) 0.72200(16) -0.05524(12) 0.0204(5) Uani 1 1 d . . .
N6 N 0.25987(9) 0.77941(15) 0.27221(12) 0.0208(5) Uani 1 1 d . . .
N7 N 0.37608(9) 0.72009(15) 0.04502(12) 0.0203(5) Uani 1 1 d . . .
N8 N 0.37979(9) 0.76957(15) 0.37266(12) 0.0214(5) Uani 1 1 d . . .
N9 N 0.01105(10) 0.72055(17) 0.42827(12) 0.0237(6) Uani 1 1 d . . .
N10 N 0.01453(10) 0.77415(16) 0.75580(12) 0.0230(5) Uani 1 1 d . . .
N11 N 0.13005(9) 0.71563(14) 0.53257(11) 0.0170(5) Uani 1 1 d . . .
N12 N 0.13753(9) 0.76940(15) 0.86241(12) 0.0189(5) Uani 1 1 d . . .
N13 N 0.48987(9) 0.27499(16) 0.75033(12) 0.0214(5) Uani 1 1 d . . .
N14 N 0.49365(10) 0.23330(16) 1.07778(12) 0.0240(6) Uani 1 1 d . . .
N15 N 0.36820(10) 0.27833(16) 0.65641(12) 0.0225(5) Uani 1 1 d . . .
N16 N 0.37169(10) 0.22642(15) 0.98345(12) 0.0220(5) Uani 1 1 d . . .
O1 O 0.12720(10) 0.42612(13) 0.08228(11) 0.0311(5) Uani 1 1 d . . .
O2 O 0.20977(10) 0.42443(14) 0.16161(12) 0.0357(6) Uani 1 1 d . . .
O3 O 0.15029(9) 0.51359(13) 0.17550(11) 0.0297(5) Uani 1 1 d . . .
O4 O 0.18241(10) 0.53269(15) 0.08792(12) 0.0369(6) Uani 1 1 d . . .
O5 O 0.34659(9) 0.58438(13) -0.05736(11) 0.0271(5) Uani 1 1 d . . .
O6 O 0.26441(9) 0.57226(13) -0.13709(11) 0.0268(5) Uani 1 1 d . . .
O7 O 0.32994(9) 0.49454(13) -0.14819(11) 0.0276(5) Uani 1 1 d . . .
O8 O 0.29934(9) 0.46818(14) -0.05972(11) 0.0309(5) Uani 1 1 d . . .
O9 O 0.12751(10) 0.57355(13) 0.43809(11) 0.0324(6) Uani 1 1 d . . .
O10 O 0.04663(11) 0.58227(17) 0.35495(13) 0.0442(7) Uani 1 1 d . . .
O11 O 0.06746(11) 0.47269(15) 0.42817(12) 0.0395(6) Uani 1 1 d . . .
O12 O 0.10371(9) 0.48729(13) 0.34421(11) 0.0304(5) Uani 1 1 d . . .
O13 O 0.48340(10) 0.42122(14) 0.65651(11) 0.0324(5) Uani 1 1 d . . .
O14 O 0.40055(10) 0.42004(14) 0.57773(11) 0.0341(6) Uani 1 1 d . . .
O15 O 0.45898(11) 0.51615(17) 0.56974(14) 0.0510(8) Uani 1 1 d . . .
O16 O 0.42680(10) 0.52099(15) 0.65884(14) 0.0427(7) Uani 1 1 d . . .
O17 O 0.95658(12) 0.4935(2) 0.35636(19) 0.0541(8) Uani 1 1 d D . .
H17A H 0.9783(14) 0.518(3) 0.349(3) 0.065 Uiso 1 1 d D . .
H17B H 0.9411(17) 0.510(3) 0.378(2) 0.065 Uiso 1 1 d D . .
O18 O 0.44147(12) 0.5279(2) 1.01559(16) 0.0522(8) Uani 1 1 d D . .
H18A H 0.4542(17) 0.512(3) 0.990(2) 0.063 Uiso 1 1 d D . .
H18B H 0.4125(9) 0.541(3) 0.997(2) 0.063 Uiso 1 1 d D . .
O19 O 0.43610(15) 0.4540(4) 0.1314(3) 0.0959(15) Uani 1 1 d D . .
H19A H 0.4066(9) 0.456(4) 0.123(4) 0.115 Uiso 1 1 d D . .
H19B H 0.439(3) 0.465(5) 0.095(2) 0.115 Uiso 1 1 d D . .
O20 O 0.33706(11) 0.4532(2) 0.07621(14) 0.0530(8) Uani 1 1 d . . .
H20A H 0.3179 0.4786 0.0453 0.064 Uiso 1 1 d R . .
H20B H 0.3299 0.4089 0.0670 0.064 Uiso 1 1 d R . .
O21 O 0.04400(19) 0.4995(3) 0.9929(2) 0.1057(19) Uani 1 1 d D . .
H21A H 0.047(2) 0.503(5) 0.9583(16) 0.127 Uiso 1 1 d D . .
H21B H 0.0689(16) 0.485(4) 1.021(2) 0.127 Uiso 1 1 d D . .
O22 O 0.3500(2) 0.5030(3) 0.3152(3) 0.0910(14) Uani 1 1 d D . .
H22A H 0.333(2) 0.519(4) 0.336(3) 0.109 Uiso 1 1 d D . .
H22B H 0.331(2) 0.498(4) 0.2740(15) 0.109 Uiso 1 1 d D . .
O23 O 0.44029(12) 0.49758(19) 0.42918(18) 0.0627(9) Uani 1 1 d . . .
H23A H 0.4458 0.5031 0.4702 0.075 Uiso 1 1 d R . .
H23B H 0.4146 0.4989 0.3956 0.075 Uiso 1 1 d R . .
O24 O 0.06425(11) 0.50233(18) 0.20602(14) 0.0404(6) Uani 1 1 d D . .
H24A H 0.0855(13) 0.507(3) 0.189(2) 0.048 Uiso 1 1 d D . .
H24B H 0.0744(16) 0.502(3) 0.2470(10) 0.048 Uiso 1 1 d D . .
O25 O 0.19114(10) 0.49734(17) 0.31362(13) 0.0378(6) Uani 1 1 d D . .
H25A H 0.1695(12) 0.496(3) 0.330(2) 0.045 Uiso 1 1 d D . .
H25B H 0.1792(15) 0.496(3) 0.2717(10) 0.045 Uiso 1 1 d D . .
O26 O 0.30723(15) 0.4859(3) 0.4981(2) 0.0740(11) Uani 1 1 d D . .
H26A H 0.316(2) 0.5310(17) 0.496(3) 0.089 Uiso 1 1 d D . .
H26B H 0.3335(13) 0.463(3) 0.513(3) 0.089 Uiso 1 1 d D . .
O27 O 0.56720(15) 0.5041(3) 0.7365(2) 0.0735(11) Uani 1 1 d D . .
H27A H 0.570(2) 0.508(3) 0.6936(15) 0.088 Uiso 1 1 d D . .
H27B H 0.5396(13) 0.478(3) 0.716(2) 0.088 Uiso 1 1 d D . .
O28 O 0.03026(13) 0.9554(3) 0.3619(2) 0.0686(11) Uani 1 1 d D . .
H28A H 0.044(2) 0.972(3) 0.338(2) 0.082 Uiso 1 1 d D . .
H28B H 0.0016(10) 0.970(3) 0.347(3) 0.082 Uiso 1 1 d D . .
O29 O 0.21488(17) 0.5008(3) 0.5155(3) 0.0911(14) Uani 1 1 d D . .
H29A H 0.2433(10) 0.500(4) 0.518(4) 0.109 Uiso 1 1 d D . .
H29B H 0.1935(19) 0.520(4) 0.484(2) 0.109 Uiso 1 1 d D . .
O30 O 0.32677(12) 0.5274(2) 0.64128(17) 0.0512(8) Uani 1 1 d D . .
H30A H 0.3556(9) 0.517(3) 0.648(2) 0.061 Uiso 1 1 d D . .
H30B H 0.3109(16) 0.507(3) 0.6067(16) 0.061 Uiso 1 1 d D . .
O31 O 0.46708(14) 0.5428(3) 0.79427(16) 0.0641(10) Uani 1 1 d D . .
H31A H 0.457(2) 0.527(3) 0.7561(13) 0.077 Uiso 1 1 d D . .
H31B H 0.4952(10) 0.528(3) 0.810(3) 0.077 Uiso 1 1 d D . .
O32 O 0.19187(17) 0.4412(4) 0.6173(2) 0.1048(18) Uani 1 1 d D . .
H32A H 0.211(2) 0.451(5) 0.6551(18) 0.126 Uiso 1 1 d D . .
H32B H 0.200(3) 0.481(3) 0.601(4) 0.126 Uiso 1 1 d D . .
O33 O 0.09343(12) 0.4543(2) 0.56442(14) 0.0506(8) Uani 1 1 d D . .
H33A H 0.0826(17) 0.462(3) 0.5248(10) 0.061 Uiso 1 1 d D . .
H33B H 0.1200(10) 0.461(3) 0.589(2) 0.061 Uiso 1 1 d D . .
O34 O 0.27694(14) 0.4626(2) 0.72027(16) 0.0588(9) Uani 1 1 d D . .
H34A H 0.2965(16) 0.481(3) 0.703(3) 0.071 Uiso 1 1 d D . .
H34B H 0.2920(18) 0.469(3) 0.7602(11) 0.071 Uiso 1 1 d D . .
O35 O 0.43087(11) 0.47683(19) 0.88564(15) 0.0443(7) Uani 1 1 d D . .
H35A H 0.4016(8) 0.486(3) 0.874(2) 0.053 Uiso 1 1 d D . .
H35B H 0.4409(17) 0.496(3) 0.8582(19) 0.053 Uiso 1 1 d D . .
O36 O 0.28506(13) 0.9459(2) 0.87371(19) 0.0636(10) Uani 1 1 d D . .
H36A H 0.2560(10) 0.960(3) 0.851(2) 0.076 Uiso 1 1 d D . .
H36B H 0.3051(17) 0.966(3) 0.9065(19) 0.076 Uiso 1 1 d D . .
O37 O 0.17783(11) 0.49293(18) 0.85797(15) 0.0431(7) Uani 1 1 d D . .
H37A H 0.2019(12) 0.518(2) 0.855(2) 0.052 Uiso 1 1 d D . .
H37B H 0.1729(17) 0.505(3) 0.8933(15) 0.052 Uiso 1 1 d D . .
O38 O 0.08114(12) 0.5055(2) 0.78031(16) 0.0513(8) Uani 1 1 d D . .
H38A H 0.0653(13) 0.496(3) 0.7445(13) 0.062 Uiso 1 1 d D . .
H38B H 0.1097(7) 0.502(3) 0.793(2) 0.062 Uiso 1 1 d D . .
O39 O 0.14268(12) 0.5482(2) 0.95474(14) 0.0463(7) Uani 1 1 d D . .
H39A H 0.1543(16) 0.539(3) 0.9959(10) 0.056 Uiso 1 1 d D . .
H39B H 0.1123(7) 0.545(3) 0.941(2) 0.056 Uiso 1 1 d D . .
O40 O 0.30057(13) 0.5011(2) 0.1746(2) 0.0677(10) Uani 1 1 d . . .
H40A H 0.2926 0.5102 0.1343 0.081 Uiso 1 1 d R . .
H40B H 0.2778 0.4748 0.1790 0.081 Uiso 1 1 d R . .
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'
S S 0.1246 0.1234 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cu1 N2 163.08(11) . 4_565
N1 Cu1 O1 99.28(9) . .
N2 Cu1 O1 97.01(9) 4_565 .
N4 Cu2 N3 160.27(12) 4_565 .
N4 Cu2 O2 100.36(11) 4_565 .
N3 Cu2 O2 98.60(10) . .
N6 Cu3 N5 161.14(11) 4_575 .
N6 Cu3 O6 99.36(10) 4_575 .
N5 Cu3 O6 98.96(10) . .
N8 Cu4 N7 161.90(11) 4_575 .
N8 Cu4 O5 101.59(10) 4_575 .
N7 Cu4 O5 95.94(10) . .
N9 Cu5 N10 159.96(12) . 4_575
N9 Cu5 O10 100.67(11) . .
N10 Cu5 O10 98.94(11) 4_575 .
N12 Cu6 N11 160.51(11) 4_575 .
N12 Cu6 O9 100.63(10) 4_575 .
N11 Cu6 O9 98.22(9) . .
N14 Cu7 N13 163.67(12) 4_565 .
N14 Cu7 O13 98.44(10) 4_565 .
N13 Cu7 O13 96.98(10) . .
N15 Cu8 N16 162.62(12) . 4_565
N15 Cu8 O14 101.11(10) . .
N16 Cu8 O14 95.64(10) 4_565 .
O4 S1 O2 109.06(16) . .
O4 S1 O3 109.77(14) . .
O2 S1 O3 109.26(14) . .
O4 S1 O1 109.68(14) . .
O2 S1 O1 109.80(15) . .
O3 S1 O1 109.25(15) . .
O8 S2 O7 110.21(14) . .
O8 S2 O6 110.05(14) . .
O7 S2 O6 108.64(13) . .
O8 S2 O5 109.83(13) . .
O7 S2 O5 108.63(14) . .
O6 S2 O5 109.46(14) . .
O11 S3 O10 109.37(18) . .
O11 S3 O12 109.97(15) . .
O10 S3 O12 109.08(15) . .
O11 S3 O9 109.69(15) . .
O10 S3 O9 109.80(16) . .
O12 S3 O9 108.91(15) . .
O16 S4 O15 110.93(19) . .
O16 S4 O13 108.69(15) . .
O15 S4 O13 108.78(17) . .
O16 S4 O14 108.64(16) . .
O15 S4 O14 109.97(16) . .
O13 S4 O14 109.82(15) . .
N1 C1 C2 123.4(3) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C1 C2 C3 120.0(3) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 116.4(3) . .
C4 C3 C8 120.6(3) . .
C2 C3 C8 123.1(3) . .
C5 C4 C3 119.9(3) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
N1 C5 C4 123.7(3) . .
N1 C5 H5 118.1 . .
C4 C5 H5 118.1 . .
N2 C6 C7 123.4(3) . .
N2 C6 H6 118.3 . .
C7 C6 H6 118.3 . .
C6 C7 C8 119.8(3) . .
C6 C7 H7 120.1 . .
C8 C7 H7 120.1 . .
C7 C8 C9 116.9(3) . .
C7 C8 C3 121.7(3) . .
C9 C8 C3 121.4(3) . .
C10 C9 C8 119.9(3) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
N2 C10 C9 123.0(3) . .
N2 C10 H10 118.5 . .
C9 C10 H10 118.5 . .
N3 C11 C12 122.9(3) . .
N3 C11 H11 118.6 . .
C12 C11 H11 118.6 . .
C11 C12 C13 120.1(3) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 116.4(3) . .
C14 C13 C18 121.6(3) . .
C12 C13 C18 122.0(3) . .
C15 C14 C13 120.0(3) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
N3 C15 C14 123.4(3) . .
N3 C15 H15 118.3 . .
C14 C15 H15 118.3 . .
N4 C16 C17 123.2(3) . .
N4 C16 H16 118.4 . .
C17 C16 H16 118.4 . .
C16 C17 C18 119.7(3) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C19 C18 C17 116.3(3) . .
C19 C18 C13 121.9(3) . .
C17 C18 C13 121.7(3) . .
C20 C19 C18 120.7(3) . .
C20 C19 H19 119.6 . .
C18 C19 H19 119.6 . .
N4 C20 C19 122.6(3) . .
N4 C20 H20 118.7 . .
C19 C20 H20 118.7 . .
N5 C21 C22 122.8(3) . .
N5 C21 H21 118.6 . .
C22 C21 H21 118.6 . .
C21 C22 C23 119.4(3) . .
C21 C22 H22 120.3 . .
C23 C22 H22 120.3 . .
C22 C23 C24 117.4(3) . .
C22 C23 C28 121.1(3) . .
C24 C23 C28 121.5(3) . .
C25 C24 C23 119.6(3) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
N5 C25 C24 122.6(3) . .
N5 C25 H25 118.7 . .
C24 C25 H25 118.7 . .
N6 C26 C27 123.0(3) . .
N6 C26 H26 118.5 . .
C27 C26 H26 118.5 . .
C26 C27 C28 119.7(3) . .
C26 C27 H27 120.1 . .
C28 C27 H27 120.1 . .
C29 C28 C27 117.1(3) . .
C29 C28 C23 121.4(3) . .
C27 C28 C23 121.5(3) . .
C30 C29 C28 120.0(3) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
N6 C30 C29 122.8(3) . .
N6 C30 H30 118.6 . .
C29 C30 H30 118.6 . .
N7 C31 C32 122.9(3) . .
N7 C31 H31 118.6 . .
C32 C31 H31 118.6 . .
C31 C32 C33 119.8(3) . .
C31 C32 H32 120.1 . .
C33 C32 H32 120.1 . .
C32 C33 C34 117.2(3) . .
C32 C33 C38 122.2(3) . .
C34 C33 C38 120.5(3) . .
C35 C34 C33 119.7(3) . .
C35 C34 H34 120.1 . .
C33 C34 H34 120.1 . .
N7 C35 C34 122.9(3) . .
N7 C35 H35 118.6 . .
C34 C35 H35 118.6 . .
N8 C36 C37 123.3(3) . .
N8 C36 H36 118.4 . .
C37 C36 H36 118.4 . .
C36 C37 C38 119.2(3) . .
C36 C37 H37 120.4 . .
C38 C37 H37 120.4 . .
C39 C38 C37 117.1(3) . .
C39 C38 C33 121.0(3) . .
C37 C38 C33 121.9(3) . .
C40 C39 C38 120.4(3) . .
C40 C39 H39 119.8 . .
C38 C39 H39 119.8 . .
N8 C40 C39 122.9(3) . .
N8 C40 H40 118.5 . .
C39 C40 H40 118.5 . .
N9 C41 C42 122.9(3) . .
N9 C41 H41 118.5 . .
C42 C41 H41 118.5 . .
C43 C42 C41 120.0(3) . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C42 C43 C44 117.1(3) . .
C42 C43 C48 121.6(3) . .
C44 C43 C48 121.2(3) . .
C45 C44 C43 119.8(3) . .
C45 C44 H44 120.1 . .
C43 C44 H44 120.1 . .
N9 C45 C44 122.9(3) . .
N9 C45 H45 118.6 . .
C44 C45 H45 118.6 . .
N10 C46 C47 122.8(3) . .
N10 C46 H46 118.6 . .
C47 C46 H46 118.6 . .
C46 C47 C48 119.8(3) . .
C46 C47 H47 120.1 . .
C48 C47 H47 120.1 . .
C49 C48 C47 116.4(3) . .
C49 C48 C43 121.9(3) . .
C47 C48 C43 121.7(3) . .
C50 C49 C48 120.6(3) . .
C50 C49 H49 119.7 . .
C48 C49 H49 119.7 . .
N10 C50 C49 123.1(3) . .
N10 C50 H50 118.5 . .
C49 C50 H50 118.5 . .
N11 C51 C52 122.9(3) . .
N11 C51 H51 118.6 . .
C52 C51 H51 118.6 . .
C53 C52 C51 120.0(3) . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C52 C53 C54 116.9(2) . .
C52 C53 C58 122.5(3) . .
C54 C53 C58 120.6(3) . .
C55 C54 C53 119.9(3) . .
C55 C54 H54 120.1 . .
C53 C54 H54 120.1 . .
N11 C55 C54 123.0(3) . .
N11 C55 H55 118.5 . .
C54 C55 H55 118.5 . .
N12 C56 C57 123.4(3) . .
N12 C56 H56 118.3 . .
C57 C56 H56 118.3 . .
C56 C57 C58 119.9(3) . .
C56 C57 H57 120.0 . .
C58 C57 H57 120.0 . .
C59 C58 C57 116.5(3) . .
C59 C58 C53 121.1(3) . .
C57 C58 C53 122.4(3) . .
C60 C59 C58 120.2(3) . .
C60 C59 H59 119.9 . .
C58 C59 H59 119.9 . .
N12 C60 C59 123.0(3) . .
N12 C60 H60 118.5 . .
C59 C60 H60 118.5 . .
N13 C61 C62 123.0(3) . .
N13 C61 H61 118.5 . .
C62 C61 H61 118.5 . .
C61 C62 C63 119.0(3) . .
C61 C62 H62 120.5 . .
C63 C62 H62 120.5 . .
C64 C63 C62 117.5(3) . .
C64 C63 C68 121.6(3) . .
C62 C63 C68 120.9(3) . .
C65 C64 C63 119.7(3) . .
C65 C64 H64 120.1 . .
C63 C64 H64 120.1 . .
N13 C65 C64 122.6(3) . .
N13 C65 H65 118.7 . .
C64 C65 H65 118.7 . .
N14 C66 C67 123.1(3) . .
N14 C66 H66 118.5 . .
C67 C66 H66 118.5 . .
C66 C67 C68 119.4(3) . .
C66 C67 H67 120.3 . .
C68 C67 H67 120.3 . .
C67 C68 C69 118.1(3) . .
C67 C68 C63 120.9(3) . .
C69 C68 C63 121.0(3) . .
C70 C69 C68 119.0(3) . .
C70 C69 H69 120.5 . .
C68 C69 H69 120.5 . .
N14 C70 C69 122.8(3) . .
N14 C70 H70 118.6 . .
C69 C70 H70 118.6 . .
N15 C71 C72 122.5(3) . .
N15 C71 H71 118.8 . .
C72 C71 H71 118.8 . .
C71 C72 C73 120.0(3) . .
C71 C72 H72 120.0 . .
C73 C72 H72 120.0 . .
C74 C73 C72 117.0(3) . .
C74 C73 C78 121.0(3) . .
C72 C73 C78 122.0(3) . .
C75 C74 C73 119.8(3) . .
C75 C74 H74 120.1 . .
C73 C74 H74 120.1 . .
N15 C75 C74 122.9(3) . .
N15 C75 H75 118.5 . .
C74 C75 H75 118.5 . .
N16 C76 C77 123.4(3) . .
N16 C76 H76 118.3 . .
C77 C76 H76 118.3 . .
C76 C77 C78 119.4(3) . .
C76 C77 H77 120.3 . .
C78 C77 H77 120.3 . .
C77 C78 C79 117.9(3) . .
C77 C78 C73 120.5(3) . .
C79 C78 C73 121.6(3) . .
C80 C79 C78 119.1(3) . .
C80 C79 H79 120.5 . .
C78 C79 H79 120.5 . .
N16 C80 C79 123.4(3) . .
N16 C80 H80 118.3 . .
C79 C80 H80 118.3 . .
C1 N1 C5 116.5(3) . .
C1 N1 Cu1 124.5(2) . .
C5 N1 Cu1 119.0(2) . .
C10 N2 C6 117.1(3) . .
C10 N2 Cu1 120.3(2) . 4_566
C6 N2 Cu1 122.6(2) . 4_566
C15 N3 C11 117.2(3) . .
C15 N3 Cu2 119.9(2) . .
C11 N3 Cu2 122.9(2) . .
C20 N4 C16 117.3(3) . .
C20 N4 Cu2 120.7(2) . 4_566
C16 N4 Cu2 122.0(2) . 4_566
C21 N5 C25 118.1(3) . .
C21 N5 Cu3 120.7(2) . .
C25 N5 Cu3 121.2(2) . .
C30 N6 C26 117.3(3) . .
C30 N6 Cu3 120.3(2) . 4_576
C26 N6 Cu3 122.4(2) . 4_576
C31 N7 C35 117.5(3) . .
C31 N7 Cu4 122.1(2) . .
C35 N7 Cu4 120.3(2) . .
C36 N8 C40 117.1(3) . .
C36 N8 Cu4 124.1(2) . 4_576
C40 N8 Cu4 118.8(2) . 4_576
C41 N9 C45 117.3(3) . .
C41 N9 Cu5 121.5(2) . .
C45 N9 Cu5 121.1(2) . .
C50 N10 C46 117.4(3) . .
C50 N10 Cu5 119.1(2) . 4_576
C46 N10 Cu5 123.5(2) . 4_576
C51 N11 C55 117.4(2) . .
C51 N11 Cu6 122.4(2) . .
C55 N11 Cu6 120.14(19) . .
C56 N12 C60 116.9(2) . .
C56 N12 Cu6 124.8(2) . 4_576
C60 N12 Cu6 118.2(2) . 4_576
C65 N13 C61 118.2(3) . .
C65 N13 Cu7 120.7(2) . .
C61 N13 Cu7 121.1(2) . .
C66 N14 C70 117.5(3) . .
C66 N14 Cu7 119.0(2) . 4_566
C70 N14 Cu7 123.4(2) . 4_566
C75 N15 C71 117.7(3) . .
C75 N15 Cu8 121.2(2) . .
C71 N15 Cu8 121.1(2) . .
C76 N16 C80 116.8(3) . .
C76 N16 Cu8 120.7(2) . 4_566
C80 N16 Cu8 122.5(2) . 4_566
S1 O1 Cu1 129.95(14) . .
S1 O2 Cu2 138.30(17) . .
S2 O5 Cu4 144.54(15) . .
S2 O6 Cu3 122.38(14) . .
S3 O9 Cu6 124.18(15) . .
S3 O10 Cu5 145.69(19) . .
S4 O13 Cu7 128.07(15) . .
S4 O14 Cu8 139.68(16) . .
H17A O17 H17B 124(5) . .
H18A O18 H18B 113(5) . .
H19A O19 H19B 103(7) . .
H20A O20 H20B 105.0 . .
H21A O21 H21B 111(4) . .
H22A O22 H22B 109(8) . .
H23A O23 H23B 133.4 . .
H24A O24 H24B 116(5) . .
H25A O25 H25B 112(4) . .
H26A O26 H26B 102(6) . .
H27A O27 H27B 86(2) . .
H28A O28 H28B 108(6) . .
H29A O29 H29B 122(7) . .
H30A O30 H30B 107(5) . .
H31A O31 H31B 105(6) . .
H32A O32 H32B 93(8) . .
H33A O33 H33B 129(5) . .
H34A O34 H34B 103(5) . .
H35A O35 H35B 108(5) . .
H36A O36 H36B 131(6) . .
H37A O37 H37B 111(4) . .
H38A O38 H38B 122(4) . .
H39A O39 H39B 111(5) . .
H40A O40 H40B 106.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.900(2) .
Cu1 N2 1.904(2) 4_565
Cu1 O1 2.359(2) .
Cu2 N4 1.914(2) 4_565
Cu2 N3 1.922(2) .
Cu2 O2 2.281(2) .
Cu3 N6 1.910(2) 4_575
Cu3 N5 1.916(2) .
Cu3 O6 2.257(2) .
Cu4 N8 1.900(3) 4_575
Cu4 N7 1.912(2) .
Cu4 O5 2.273(2) .
Cu5 N9 1.906(2) .
Cu5 N10 1.915(2) 4_575
Cu5 O10 2.262(3) .
Cu6 N12 1.908(2) 4_575
Cu6 N11 1.912(2) .
Cu6 O9 2.261(2) .
Cu7 N14 1.900(3) 4_565
Cu7 N13 1.907(2) .
Cu7 O13 2.334(2) .
Cu8 N15 1.906(2) .
Cu8 N16 1.910(2) 4_565
Cu8 O14 2.334(2) .
S1 O4 1.466(2) .
S1 O2 1.474(3) .
S1 O3 1.476(2) .
S1 O1 1.481(3) .
S2 O8 1.464(2) .
S2 O7 1.480(2) .
S2 O6 1.482(2) .
S2 O5 1.483(2) .
S3 O11 1.466(2) .
S3 O10 1.468(3) .
S3 O12 1.473(2) .
S3 O9 1.487(3) .
S4 O16 1.463(3) .
S4 O15 1.471(3) .
S4 O13 1.476(3) .
S4 O14 1.481(3) .
C1 N1 1.329(4) .
C1 C2 1.380(4) .
C1 H1 0.9500 .
C2 C3 1.391(4) .
C2 H2 0.9500 .
C3 C4 1.380(4) .
C3 C8 1.481(4) .
C4 C5 1.379(4) .
C4 H4 0.9500 .
C5 N1 1.334(4) .
C5 H5 0.9500 .
C6 N2 1.341(4) .
C6 C7 1.379(4) .
C6 H6 0.9500 .
C7 C8 1.386(4) .
C7 H7 0.9500 .
C8 C9 1.392(4) .
C9 C10 1.384(4) .
C9 H9 0.9500 .
C10 N2 1.337(4) .
C10 H10 0.9500 .
C11 N3 1.339(4) .
C11 C12 1.385(4) .
C11 H11 0.9500 .
C12 C13 1.395(4) .
C12 H12 0.9500 .
C13 C14 1.391(4) .
C13 C18 1.478(4) .
C14 C15 1.381(4) .
C14 H14 0.9500 .
C15 N3 1.335(4) .
C15 H15 0.9500 .
C16 N4 1.338(4) .
C16 C17 1.383(4) .
C16 H16 0.9500 .
C17 C18 1.390(5) .
C17 H17 0.9500 .
C18 C19 1.384(5) .
C19 C20 1.380(4) .
C19 H19 0.9500 .
C20 N4 1.334(4) .
C20 H20 0.9500 .
C21 N5 1.339(4) .
C21 C22 1.388(4) .
C21 H21 0.9500 .
C22 C23 1.398(4) .
C22 H22 0.9500 .
C23 C24 1.400(4) .
C23 C28 1.483(4) .
C24 C25 1.380(4) .
C24 H24 0.9500 .
C25 N5 1.348(4) .
C25 H25 0.9500 .
C26 N6 1.349(4) .
C26 C27 1.385(4) .
C26 H26 0.9500 .
C27 C28 1.397(4) .
C27 H27 0.9500 .
C28 C29 1.391(4) .
C29 C30 1.387(4) .
C29 H29 0.9500 .
C30 N6 1.347(4) .
C30 H30 0.9500 .
C31 N7 1.345(4) .
C31 C32 1.386(4) .
C31 H31 0.9500 .
C32 C33 1.395(4) .
C32 H32 0.9500 .
C33 C34 1.398(4) .
C33 C38 1.479(4) .
C34 C35 1.383(4) .
C34 H34 0.9500 .
C35 N7 1.352(4) .
C35 H35 0.9500 .
C36 N8 1.343(4) .
C36 C37 1.389(4) .
C36 H36 0.9500 .
C37 C38 1.398(4) .
C37 H37 0.9500 .
C38 C39 1.382(4) .
C39 C40 1.378(4) .
C39 H39 0.9500 .
C40 N8 1.345(4) .
C40 H40 0.9500 .
C41 N9 1.339(4) .
C41 C42 1.389(4) .
C41 H41 0.9500 .
C42 C43 1.383(4) .
C42 H42 0.9500 .
C43 C44 1.392(4) .
C43 C48 1.483(4) .
C44 C45 1.388(4) .
C44 H44 0.9500 .
C45 N9 1.343(4) .
C45 H45 0.9500 .
C46 N10 1.343(4) .
C46 C47 1.386(4) .
C46 H46 0.9500 .
C47 C48 1.404(4) .
C47 H47 0.9500 .
C48 C49 1.385(4) .
C49 C50 1.376(4) .
C49 H49 0.9500 .
C50 N10 1.341(4) .
C50 H50 0.9500 .
C51 N11 1.342(4) .
C51 C52 1.392(4) .
C51 H51 0.9500 .
C52 C53 1.392(4) .
C52 H52 0.9500 .
C53 C54 1.396(4) .
C53 C58 1.480(4) .
C54 C55 1.387(4) .
C54 H54 0.9500 .
C55 N11 1.347(4) .
C55 H55 0.9500 .
C56 N12 1.333(4) .
C56 C57 1.383(4) .
C56 H56 0.9500 .
C57 C58 1.395(4) .
C57 H57 0.9500 .
C58 C59 1.387(4) .
C59 C60 1.382(4) .
C59 H59 0.9500 .
C60 N12 1.350(4) .
C60 H60 0.9500 .
C61 N13 1.345(4) .
C61 C62 1.382(4) .
C61 H61 0.9500 .
C62 C63 1.409(4) .
C62 H62 0.9500 .
C63 C64 1.391(4) .
C63 C68 1.483(4) .
C64 C65 1.387(4) .
C64 H64 0.9500 .
C65 N13 1.340(4) .
C65 H65 0.9500 .
C66 N14 1.343(4) .
C66 C67 1.376(4) .
C66 H66 0.9500 .
C67 C68 1.388(4) .
C67 H67 0.9500 .
C68 C69 1.393(4) .
C69 C70 1.384(4) .
C69 H69 0.9500 .
C70 N14 1.348(4) .
C70 H70 0.9500 .
C71 N15 1.351(4) .
C71 C72 1.376(4) .
C71 H71 0.9500 .
C72 C73 1.398(4) .
C72 H72 0.9500 .
C73 C74 1.393(4) .
C73 C78 1.489(4) .
C74 C75 1.377(4) .
C74 H74 0.9500 .
C75 N15 1.342(4) .
C75 H75 0.9500 .
C76 N16 1.345(4) .
C76 C77 1.380(4) .
C76 H76 0.9500 .
C77 C78 1.387(4) .
C77 H77 0.9500 .
C78 C79 1.398(4) .
C79 C80 1.376(4) .
C79 H79 0.9500 .
C80 N16 1.354(4) .
C80 H80 0.9500 .
N2 Cu1 1.904(2) 4_566
N4 Cu2 1.915(2) 4_566
N6 Cu3 1.910(2) 4_576
N8 Cu4 1.900(3) 4_576
N10 Cu5 1.915(2) 4_576
N12 Cu6 1.908(2) 4_576
N14 Cu7 1.900(3) 4_566
N16 Cu8 1.910(2) 4_566
O17 H17A 0.813(19) .
O17 H17B 0.812(19) .
O18 H18A 0.808(19) .
O18 H18B 0.829(19) .
O19 H19A 0.82(2) .
O19 H19B 0.83(2) .
O20 H20A 0.8298 .
O20 H20B 0.7944 .
O21 H21A 0.78(2) .
O21 H21B 0.80(2) .
O22 H22A 0.82(2) .
O22 H22B 0.87(2) .
O23 H23A 0.8485 .
O23 H23B 0.8411 .
O24 H24A 0.833(19) .
O24 H24B 0.830(19) .
O25 H25A 0.825(19) .
O25 H25B 0.850(19) .
O26 H26A 0.82(2) .
O26 H26B 0.82(2) .
O27 H27A 0.965(19) .
O27 H27B 0.895(19) .
O28 H28A 0.806(19) .
O28 H28B 0.824(19) .
O29 H29A 0.81(2) .
O29 H29B 0.81(2) .
O30 H30A 0.820(19) .
O30 H30B 0.811(19) .
O31 H31A 0.821(19) .
O31 H31B 0.808(19) .
O32 H32A 0.83(2) .
O32 H32B 0.83(2) .
O33 H33A 0.812(19) .
O33 H33B 0.780(19) .
O34 H34A 0.843(19) .
O34 H34B 0.827(19) .
O35 H35A 0.815(19) .
O35 H35B 0.816(19) .
O36 H36A 0.849(19) .
O36 H36B 0.82(2) .
O37 H37A 0.844(19) .
O37 H37B 0.850(19) .
O38 H38A 0.768(18) .
O38 H38B 0.781(18) .
O39 H39A 0.847(19) .
O39 H39B 0.832(19) .
O40 H40A 0.8345 .
O40 H40B 0.8339 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O17 H17A O10 0.813(19) 2.24(2) 3.040(5) 167(5) 1_655
O17 H17A S3 0.813(19) 2.96(4) 3.629(3) 142(5) 1_655
O17 H17B O33 0.812(19) 1.94(2) 2.753(5) 176(6) 3_666
O18 H18A O35 0.808(19) 2.20(4) 2.852(4) 137(5) .
O18 H18B O5 0.829(19) 2.01(2) 2.832(4) 171(5) 1_556
O18 H18B S2 0.829(19) 3.00(3) 3.775(3) 157(5) 1_556
O19 H19A O20 0.82(2) 1.92(3) 2.709(5) 161(7) .
O19 H19B O18 0.83(2) 2.06(3) 2.855(6) 162(8) 1_554
O20 H20A O8 0.83 2.15 2.765(4) 131.1 .
O21 H21A O28 0.78(2) 2.09(3) 2.824(7) 155(7) 4_576
O21 H21B O1 0.80(2) 2.02(3) 2.814(5) 168(8) 1_556
O21 H21B S1 0.80(2) 2.99(3) 3.770(4) 165(7) 1_556
O22 H22A O36 0.82(2) 1.94(2) 2.755(7) 171(8) 4_575
O22 H22B O40 0.87(2) 2.02(3) 2.872(7) 167(7) .
O23 H23A O15 0.85 2.06 2.909(5) 179.8 .
O23 H23B O22 0.84 2.07 2.910(7) 177.7 .
O24 H24A O3 0.833(19) 2.00(2) 2.809(4) 162(4) .
O24 H24B O12 0.830(19) 1.99(2) 2.812(4) 172(5) .
O25 H25A O12 0.825(19) 2.05(2) 2.848(4) 164(4) .
O25 H25B O3 0.850(19) 1.97(2) 2.814(4) 170(4) .
O26 H26B O14 0.82(2) 2.10(3) 2.891(5) 163(6) .
O27 H27A O22 0.965(19) 2.40(5) 2.992(7) 119(4) 3_666
O27 H27A O23 0.965(19) 2.56(2) 3.509(5) 167(4) 3_666
O27 H27B O13 0.895(19) 1.95(2) 2.833(5) 169(5) .
O27 H27B S4 0.895(19) 2.91(4) 3.710(4) 150(5) .
O28 H28A O38 0.806(19) 1.95(2) 2.750(5) 171(6) 4_575
O28 H28B O24 0.824(19) 1.94(2) 2.749(5) 167(6) 2
O29 H29A O26 0.81(2) 2.07(3) 2.852(6) 163(8) .
O29 H29B O9 0.81(2) 2.05(4) 2.804(5) 154(7) .
O30 H30A O16 0.820(19) 2.01(2) 2.804(4) 164(5) .
O30 H30A S4 0.820(19) 2.96(3) 3.729(3) 157(5) .
O30 H30B O26 0.811(19) 2.34(4) 3.027(6) 143(5) .
O31 H31A O16 0.821(19) 1.98(3) 2.771(4) 163(6) .
O31 H31B O19 0.808(19) 1.98(3) 2.715(6) 150(6) 3_666
O32 H32A O34 0.83(2) 1.95(4) 2.716(6) 153(8) .
O32 H32B O29 0.83(2) 2.08(7) 2.712(7) 133(8) .
O33 H33A O11 0.812(19) 1.99(2) 2.789(4) 170(5) .
O33 H33B O32 0.780(19) 2.00(3) 2.699(6) 150(5) .
O34 H34A O30 0.843(19) 2.00(2) 2.824(5) 165(5) .
O34 H34B O7 0.827(19) 1.95(2) 2.775(4) 174(5) 1_556
O35 H35A O7 0.815(19) 1.98(2) 2.786(4) 173(5) 1_556
O35 H35A S2 0.815(19) 3.00(3) 3.748(3) 154(4) 1_556
O35 H35B O31 0.816(19) 1.96(2) 2.781(5) 178(5) .
O36 H36A O25 0.849(19) 1.92(2) 2.763(5) 169(6) 4_576
O36 H36B O26 0.82(2) 2.13(4) 2.792(6) 138(5) 4_576
O37 H37A O6 0.844(19) 2.00(2) 2.833(4) 170(5) 1_556
O37 H37A S2 0.844(19) 2.96(3) 3.683(3) 146(4) 1_556
O37 H37B O39 0.850(19) 1.97(2) 2.793(4) 162(5) .
O38 H38A O17 0.768(18) 2.05(3) 2.768(5) 155(5) 3_666
O38 H38B O37 0.781(18) 2.00(2) 2.737(4) 158(5) .
O39 H39A O4 0.847(19) 1.87(2) 2.714(4) 173(5) 1_556
O39 H39A S1 0.847(19) 2.94(2) 3.749(3) 162(4) 1_556
O39 H39B O28 0.832(19) 2.40(3) 3.188(5) 158(4) 4_576
O40 H40A O20 0.83 2.31 2.810(5) 119.0 .
O40 H40B O2 0.83 2.07 2.877(4) 162.3 .
O40 H40B S1 0.83 3.01 3.675(4) 138.2 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 1.0(7) . . . .
C1 C2 C3 C4 2.7(6) . . . .
C1 C2 C3 C8 -177.3(4) . . . .
C2 C3 C4 C5 -2.9(5) . . . .
C8 C3 C4 C5 177.2(3) . . . .
C3 C4 C5 N1 -0.6(6) . . . .
N2 C6 C7 C8 0.4(6) . . . .
C6 C7 C8 C9 -0.2(5) . . . .
C6 C7 C8 C3 179.0(3) . . . .
C4 C3 C8 C7 173.9(3) . . . .
C2 C3 C8 C7 -6.0(5) . . . .
C4 C3 C8 C9 -6.9(5) . . . .
C2 C3 C8 C9 173.1(4) . . . .
C7 C8 C9 C10 -0.3(5) . . . .
C3 C8 C9 C10 -179.5(3) . . . .
C8 C9 C10 N2 0.7(6) . . . .
N3 C11 C12 C13 -0.5(6) . . . .
C11 C12 C13 C14 -0.9(6) . . . .
C11 C12 C13 C18 178.2(3) . . . .
C12 C13 C14 C15 1.4(5) . . . .
C18 C13 C14 C15 -177.7(3) . . . .
C13 C14 C15 N3 -0.6(6) . . . .
N4 C16 C17 C18 -0.1(6) . . . .
C16 C17 C18 C19 2.5(5) . . . .
C16 C17 C18 C13 -175.6(3) . . . .
C14 C13 C18 C19 -2.7(5) . . . .
C12 C13 C18 C19 178.3(4) . . . .
C14 C13 C18 C17 175.3(3) . . . .
C12 C13 C18 C17 -3.7(5) . . . .
C17 C18 C19 C20 -2.7(6) . . . .
C13 C18 C19 C20 175.5(4) . . . .
C18 C19 C20 N4 0.4(8) . . . .
N5 C21 C22 C23 -0.8(5) . . . .
C21 C22 C23 C24 1.9(4) . . . .
C21 C22 C23 C28 -176.7(3) . . . .
C22 C23 C24 C25 -0.8(5) . . . .
C28 C23 C24 C25 177.8(3) . . . .
C23 C24 C25 N5 -1.6(5) . . . .
N6 C26 C27 C28 0.3(5) . . . .
C26 C27 C28 C29 -0.4(5) . . . .
C26 C27 C28 C23 178.5(3) . . . .
C22 C23 C28 C29 -162.6(3) . . . .
C24 C23 C28 C29 18.9(4) . . . .
C22 C23 C28 C27 18.5(4) . . . .
C24 C23 C28 C27 -160.0(3) . . . .
C27 C28 C29 C30 0.0(5) . . . .
C23 C28 C29 C30 -178.9(3) . . . .
C28 C29 C30 N6 0.5(5) . . . .
N7 C31 C32 C33 -0.1(5) . . . .
C31 C32 C33 C34 -1.3(4) . . . .
C31 C32 C33 C38 176.7(3) . . . .
C32 C33 C34 C35 1.4(4) . . . .
C38 C33 C34 C35 -176.7(3) . . . .
C33 C34 C35 N7 0.0(5) . . . .
N8 C36 C37 C38 -1.4(5) . . . .
C36 C37 C38 C39 2.5(5) . . . .
C36 C37 C38 C33 -175.0(3) . . . .
C32 C33 C38 C39 -157.2(3) . . . .
C34 C33 C38 C39 20.8(4) . . . .
C32 C33 C38 C37 20.2(5) . . . .
C34 C33 C38 C37 -161.8(3) . . . .
C37 C38 C39 C40 -1.5(5) . . . .
C33 C38 C39 C40 176.0(3) . . . .
C38 C39 C40 N8 -0.8(6) . . . .
N9 C41 C42 C43 -0.3(6) . . . .
C41 C42 C43 C44 2.0(5) . . . .
C41 C42 C43 C48 -175.2(3) . . . .
C42 C43 C44 C45 -2.0(5) . . . .
C48 C43 C44 C45 175.3(3) . . . .
C43 C44 C45 N9 0.3(6) . . . .
N10 C46 C47 C48 1.6(6) . . . .
C46 C47 C48 C49 -1.5(5) . . . .
C46 C47 C48 C43 177.2(3) . . . .
C42 C43 C48 C49 170.8(3) . . . .
C44 C43 C48 C49 -6.3(5) . . . .
C42 C43 C48 C47 -7.8(5) . . . .
C44 C43 C48 C47 175.1(3) . . . .
C47 C48 C49 C50 0.5(5) . . . .
C43 C48 C49 C50 -178.2(3) . . . .
C48 C49 C50 N10 0.4(6) . . . .
N11 C51 C52 C53 -0.4(5) . . . .
C51 C52 C53 C54 0.8(5) . . . .
C51 C52 C53 C58 -179.6(3) . . . .
C52 C53 C54 C55 -0.6(4) . . . .
C58 C53 C54 C55 179.8(3) . . . .
C53 C54 C55 N11 0.0(5) . . . .
N12 C56 C57 C58 0.7(6) . . . .
C56 C57 C58 C59 2.8(5) . . . .
C56 C57 C58 C53 -177.1(3) . . . .
C52 C53 C58 C59 169.3(3) . . . .
C54 C53 C58 C59 -11.1(4) . . . .
C52 C53 C58 C57 -10.7(5) . . . .
C54 C53 C58 C57 168.9(3) . . . .
C57 C58 C59 C60 -3.4(5) . . . .
C53 C58 C59 C60 176.5(3) . . . .
C58 C59 C60 N12 0.5(5) . . . .
N13 C61 C62 C63 0.4(5) . . . .
C61 C62 C63 C64 -0.5(5) . . . .
C61 C62 C63 C68 179.0(3) . . . .
C62 C63 C64 C65 0.4(5) . . . .
C68 C63 C64 C65 -179.0(3) . . . .
C63 C64 C65 N13 -0.3(5) . . . .
N14 C66 C67 C68 -0.4(5) . . . .
C66 C67 C68 C69 2.6(5) . . . .
C66 C67 C68 C63 -175.7(3) . . . .
C64 C63 C68 C67 -153.7(3) . . . .
C62 C63 C68 C67 26.9(5) . . . .
C64 C63 C68 C69 28.1(5) . . . .
C62 C63 C68 C69 -151.4(3) . . . .
C67 C68 C69 C70 -2.1(5) . . . .
C63 C68 C69 C70 176.2(3) . . . .
C68 C69 C70 N14 -0.6(5) . . . .
N15 C71 C72 C73 0.2(5) . . . .
C71 C72 C73 C74 2.2(5) . . . .
C71 C72 C73 C78 -175.2(3) . . . .
C72 C73 C74 C75 -2.2(5) . . . .
C78 C73 C74 C75 175.2(3) . . . .
C73 C74 C75 N15 -0.1(5) . . . .
N16 C76 C77 C78 0.6(5) . . . .
C76 C77 C78 C79 -0.5(5) . . . .
C76 C77 C78 C73 177.5(3) . . . .
C74 C73 C78 C77 -150.6(3) . . . .
C72 C73 C78 C77 26.6(5) . . . .
C74 C73 C78 C79 27.4(4) . . . .
C72 C73 C78 C79 -155.4(3) . . . .
C77 C78 C79 C80 0.0(5) . . . .
C73 C78 C79 C80 -178.0(3) . . . .
C78 C79 C80 N16 0.5(5) . . . .
C2 C1 N1 C5 -4.4(6) . . . .
C2 C1 N1 Cu1 173.9(3) . . . .
C4 C5 N1 C1 4.2(6) . . . .
C4 C5 N1 Cu1 -174.1(3) . . . .
N2 Cu1 N1 C1 24.4(6) 4_565 . . .
O1 Cu1 N1 C1 -171.5(3) . . . .
N2 Cu1 N1 C5 -157.4(4) 4_565 . . .
O1 Cu1 N1 C5 6.8(3) . . . .
C9 C10 N2 C6 -0.5(6) . . . .
C9 C10 N2 Cu1 -178.2(3) . . . 4_566
C7 C6 N2 C10 0.0(5) . . . .
C7 C6 N2 Cu1 177.6(3) . . . 4_566
C14 C15 N3 C11 -0.8(6) . . . .
C14 C15 N3 Cu2 178.1(3) . . . .
C12 C11 N3 C15 1.4(6) . . . .
C12 C11 N3 Cu2 -177.5(3) . . . .
N4 Cu2 N3 C15 146.8(3) 4_565 . . .
O2 Cu2 N3 C15 -17.0(3) . . . .
N4 Cu2 N3 C11 -34.3(5) 4_565 . . .
O2 Cu2 N3 C11 161.9(3) . . . .
C19 C20 N4 C16 2.1(6) . . . .
C19 C20 N4 Cu2 -176.8(4) . . . 4_566
C17 C16 N4 C20 -2.2(5) . . . .
C17 C16 N4 Cu2 176.6(3) . . . 4_566
C22 C21 N5 C25 -1.4(5) . . . .
C22 C21 N5 Cu3 176.1(2) . . . .
C24 C25 N5 C21 2.6(5) . . . .
C24 C25 N5 Cu3 -174.9(2) . . . .
N6 Cu3 N5 C21 152.1(3) 4_575 . . .
O6 Cu3 N5 C21 -14.1(2) . . . .
N6 Cu3 N5 C25 -30.4(5) 4_575 . . .
O6 Cu3 N5 C25 163.4(2) . . . .
C29 C30 N6 C26 -0.5(5) . . . .
C29 C30 N6 Cu3 -178.2(2) . . . 4_576
C27 C26 N6 C30 0.1(5) . . . .
C27 C26 N6 Cu3 177.7(2) . . . 4_576
C32 C31 N7 C35 1.5(4) . . . .
C32 C31 N7 Cu4 179.7(2) . . . .
C34 C35 N7 C31 -1.5(5) . . . .
C34 C35 N7 Cu4 -179.7(2) . . . .
N8 Cu4 N7 C31 -163.6(3) 4_575 . . .
O5 Cu4 N7 C31 1.9(2) . . . .
N8 Cu4 N7 C35 14.5(5) 4_575 . . .
O5 Cu4 N7 C35 180.0(2) . . . .
C37 C36 N8 C40 -0.9(5) . . . .
C37 C36 N8 Cu4 176.3(3) . . . 4_576
C39 C40 N8 C36 2.0(5) . . . .
C39 C40 N8 Cu4 -175.3(3) . . . 4_576
C42 C41 N9 C45 -1.4(5) . . . .
C42 C41 N9 Cu5 175.1(3) . . . .
C44 C45 N9 C41 1.4(5) . . . .
C44 C45 N9 Cu5 -175.1(3) . . . .
N10 Cu5 N9 C41 151.4(3) 4_575 . . .
O10 Cu5 N9 C41 -16.7(3) . . . .
N10 Cu5 N9 C45 -32.2(5) 4_575 . . .
O10 Cu5 N9 C45 159.7(3) . . . .
C49 C50 N10 C46 -0.4(5) . . . .
C49 C50 N10 Cu5 179.7(3) . . . 4_576
C47 C46 N10 C50 -0.6(5) . . . .
C47 C46 N10 Cu5 179.3(3) . . . 4_576
C52 C51 N11 C55 -0.3(5) . . . .
C52 C51 N11 Cu6 176.9(2) . . . .
C54 C55 N11 C51 0.4(5) . . . .
C54 C55 N11 Cu6 -176.8(2) . . . .
N12 Cu6 N11 C51 -163.5(3) 4_575 . . .
O9 Cu6 N11 C51 1.7(3) . . . .
N12 Cu6 N11 C55 13.6(5) 4_575 . . .
O9 Cu6 N11 C55 178.8(2) . . . .
C57 C56 N12 C60 -3.6(5) . . . .
C57 C56 N12 Cu6 171.3(3) . . . 4_576
C59 C60 N12 C56 3.0(5) . . . .
C59 C60 N12 Cu6 -172.3(3) . . . 4_576
C64 C65 N13 C61 0.2(5) . . . .
C64 C65 N13 Cu7 -178.7(2) . . . .
C62 C61 N13 C65 -0.3(5) . . . .
C62 C61 N13 Cu7 178.6(2) . . . .
N14 Cu7 N13 C65 144.5(4) 4_565 . . .
O13 Cu7 N13 C65 -16.2(3) . . . .
N14 Cu7 N13 C61 -34.4(5) 4_565 . . .
O13 Cu7 N13 C61 164.9(2) . . . .
C67 C66 N14 C70 -2.2(5) . . . .
C67 C66 N14 Cu7 175.7(3) . . . 4_566
C69 C70 N14 C66 2.7(5) . . . .
C69 C70 N14 Cu7 -175.1(3) . . . 4_566
C74 C75 N15 C71 2.5(5) . . . .
C74 C75 N15 Cu8 -175.7(3) . . . .
C72 C71 N15 C75 -2.5(5) . . . .
C72 C71 N15 Cu8 175.7(3) . . . .
N16 Cu8 N15 C75 -162.3(3) 4_565 . . .
O14 Cu8 N15 C75 2.0(3) . . . .
N16 Cu8 N15 C71 19.5(5) 4_565 . . .
O14 Cu8 N15 C71 -176.2(2) . . . .
C77 C76 N16 C80 -0.1(5) . . . .
C77 C76 N16 Cu8 178.9(3) . . . 4_566
C79 C80 N16 C76 -0.4(5) . . . .
C79 C80 N16 Cu8 -179.4(3) . . . 4_566
O4 S1 O1 Cu1 130.53(18) . . . .
O2 S1 O1 Cu1 10.7(2) . . . .
O3 S1 O1 Cu1 -109.11(19) . . . .
N1 Cu1 O1 S1 66.9(2) . . . .
N2 Cu1 O1 S1 -117.68(19) 4_565 . . .
O4 S1 O2 Cu2 -120.4(2) . . . .
O3 S1 O2 Cu2 119.6(2) . . . .
O1 S1 O2 Cu2 -0.2(3) . . . .
N4 Cu2 O2 S1 71.3(2) 4_565 . . .
N3 Cu2 O2 S1 -114.2(2) . . . .
O8 S2 O5 Cu4 -148.0(2) . . . .
O7 S2 O5 Cu4 91.4(3) . . . .
O6 S2 O5 Cu4 -27.1(3) . . . .
N8 Cu4 O5 S2 -53.4(3) 4_575 . . .
N7 Cu4 O5 S2 131.2(2) . . . .
O8 S2 O6 Cu3 131.96(15) . . . .
O7 S2 O6 Cu3 -107.30(16) . . . .
O5 S2 O6 Cu3 11.17(19) . . . .
N6 Cu3 O6 S2 105.56(16) 4_575 . . .
N5 Cu3 O6 S2 -78.93(16) . . . .
O11 S3 O9 Cu6 -124.77(17) . . . .
O10 S3 O9 Cu6 -4.6(2) . . . .
O12 S3 O9 Cu6 114.82(17) . . . .
N12 Cu6 O9 S3 -68.99(18) 4_575 . . .
N11 Cu6 O9 S3 115.97(17) . . . .
O11 S3 O10 Cu5 113.2(3) . . . .
O12 S3 O10 Cu5 -126.5(3) . . . .
O9 S3 O10 Cu5 -7.3(4) . . . .
N9 Cu5 O10 S3 -63.2(3) . . . .
N10 Cu5 O10 S3 120.9(3) 4_575 . . .
O16 S4 O13 Cu7 121.84(19) . . . .
O15 S4 O13 Cu7 -117.3(2) . . . .
O14 S4 O13 Cu7 3.1(2) . . . .
N14 Cu7 O13 S4 71.5(2) 4_565 . . .
N13 Cu7 O13 S4 -113.86(19) . . . .
O16 S4 O14 Cu8 -108.6(2) . . . .
O15 S4 O14 Cu8 129.9(2) . . . .
O13 S4 O14 Cu8 10.2(3) . . . .
N15 Cu8 O14 S4 65.4(3) . . . .
N16 Cu8 O14 S4 -119.3(2) 4_565 . . .
