#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/11/4501117.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_4501117
loop_
_publ_author_name
'Chen, Chun'
'Ma, Jian-Fang'
'Liu, Bo'
'Yang, Jin'
'Liu, Ying-Ying'
_publ_section_title
;
 Two Unusual 3D Copper(II) Coordination Polymers Constructed by
 p-Sulfonated Calixarenes and Bis(triazolyl) Ligands
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4491
_journal_paper_doi               10.1021/cg2007167
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C56 H64 Cu2 N21 O17 S4 2.5(H2O)'
_chemical_formula_sum            'C56 H69 Cu2 N21 O19.5 S4'
_chemical_formula_weight         1603.64
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.992(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.6238(6)
_cell_length_b                   16.4559(3)
_cell_length_c                   21.8274(6)
_cell_measurement_temperature    293(2)
_cell_volume                     6819.4(3)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42424
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.9835
_exptl_absorpt_correction_T_min  0.9754
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         12026
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      0.840
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0418P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                6669
_reflns_number_total             12026
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg2007167_si_002.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C56 H69 Cu2 N21 O19.50 S4'
_cod_database_code               4501117
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.22129(2) 0.24727(2) 0.931567(18) 0.03525(11) Uani 1 1 d . . .
Cu2 Cu 0.63779(2) 0.31948(2) 1.073676(19) 0.03846(11) Uani 1 1 d . . .
C1 C 0.66029(17) 0.16642(19) 0.71511(15) 0.0409(8) Uani 1 1 d . . .
H1A H 0.6913 0.1804 0.6928 0.049 Uiso 1 1 calc R . .
H1B H 0.6620 0.1079 0.7210 0.049 Uiso 1 1 calc R . .
C2 C 0.58589(17) 0.19083(18) 0.67129(15) 0.0363(8) Uani 1 1 d . . .
C3 C 0.57217(18) 0.26445(18) 0.63725(15) 0.0372(8) Uani 1 1 d . . .
C4 C 0.50395(18) 0.28975(18) 0.59771(15) 0.0359(8) Uani 1 1 d . . .
C5 C 0.44925(17) 0.23718(18) 0.59188(15) 0.0378(8) Uani 1 1 d . . .
H5 H 0.4033 0.2522 0.5656 0.045 Uiso 1 1 calc R . .
C6 C 0.46139(17) 0.16289(18) 0.62414(15) 0.0362(8) Uani 1 1 d . . .
C7 C 0.52956(18) 0.14103(18) 0.66388(15) 0.0386(8) Uani 1 1 d . . .
H7 H 0.5377 0.0915 0.6862 0.046 Uiso 1 1 calc R . .
C8 C 0.48876(19) 0.37041(18) 0.56036(16) 0.0461(9) Uani 1 1 d . . .
H8A H 0.5216 0.3770 0.5388 0.055 Uiso 1 1 calc R . .
H8B H 0.4417 0.3684 0.5258 0.055 Uiso 1 1 calc R . .
C9 C 0.49413(19) 0.44430(18) 0.60379(15) 0.0400(8) Uani 1 1 d . . .
C10 C 0.4371(2) 0.46831(18) 0.61769(16) 0.0426(9) Uani 1 1 d . . .
H10 H 0.3948 0.4403 0.5991 0.051 Uiso 1 1 calc R . .
C11 C 0.4428(2) 0.5339(2) 0.65920(17) 0.0464(9) Uani 1 1 d . . .
C12 C 0.5058(2) 0.57442(19) 0.68772(17) 0.0505(10) Uani 1 1 d . . .
H12 H 0.5091 0.6175 0.7163 0.061 Uiso 1 1 calc R . .
C13 C 0.5648(2) 0.55331(19) 0.67537(16) 0.0476(9) Uani 1 1 d . . .
C14 C 0.5562(2) 0.48899(19) 0.63090(16) 0.0456(9) Uani 1 1 d . . .
C15 C 0.6346(2) 0.5954(2) 0.71330(17) 0.0574(11) Uani 1 1 d . . .
H15A H 0.6267 0.6533 0.7152 0.069 Uiso 1 1 calc R . .
H15B H 0.6656 0.5876 0.6899 0.069 Uiso 1 1 calc R . .
C16 C 0.6697(2) 0.5623(2) 0.78369(17) 0.0467(9) Uani 1 1 d . . .
C17 C 0.7170(2) 0.4982(2) 0.79772(19) 0.0490(9) Uani 1 1 d . . .
C18 C 0.74655(17) 0.4630(2) 0.86090(17) 0.0431(9) Uani 1 1 d . . .
C19 C 0.72824(17) 0.49509(19) 0.91072(17) 0.0426(8) Uani 1 1 d . . .
H19 H 0.7479 0.4735 0.9534 0.051 Uiso 1 1 calc R . .
C20 C 0.68084(17) 0.55919(18) 0.89739(16) 0.0382(8) Uani 1 1 d . . .
C21 C 0.65239(18) 0.59265(18) 0.83465(16) 0.0422(9) Uani 1 1 d . . .
H21 H 0.6213 0.6361 0.8263 0.051 Uiso 1 1 calc R . .
C22 C 0.79511(19) 0.3900(2) 0.87599(18) 0.0539(10) Uani 1 1 d . . .
H22A H 0.8229 0.3924 0.8490 0.065 Uiso 1 1 calc R . .
H22B H 0.8272 0.3914 0.9224 0.065 Uiso 1 1 calc R . .
C23 C 0.75392(17) 0.3116(2) 0.86202(17) 0.0440(9) Uani 1 1 d . . .
C24 C 0.73462(19) 0.2761(2) 0.90969(18) 0.0518(10) Uani 1 1 d . . .
H24 H 0.7508 0.2984 0.9522 0.062 Uiso 1 1 calc R . .
C25 C 0.6921(2) 0.2084(2) 0.89592(17) 0.0494(9) Uani 1 1 d . . .
C26 C 0.66757(18) 0.17549(19) 0.83206(17) 0.0456(9) Uani 1 1 d . . .
H26 H 0.6371 0.1313 0.8221 0.055 Uiso 1 1 calc R . .
C27 C 0.68730(17) 0.20682(19) 0.78298(16) 0.0399(8) Uani 1 1 d . . .
C28 C 0.73107(18) 0.2744(2) 0.79895(17) 0.0437(9) Uani 1 1 d . . .
C29 C 0.57745(17) 0.36696(17) 0.93296(15) 0.0360(8) Uani 1 1 d . . .
H29 H 0.6175 0.3480 0.9278 0.043 Uiso 1 1 calc R . .
C30 C 0.50270(18) 0.39739(18) 0.97234(16) 0.0390(8) Uani 1 1 d . . .
H30 H 0.4809 0.4032 1.0022 0.047 Uiso 1 1 calc R . .
C31 C 0.51494(19) 0.41866(18) 0.81768(15) 0.0439(9) Uani 1 1 d . . .
H31A H 0.5558 0.4480 0.8179 0.053 Uiso 1 1 calc R . .
H31B H 0.4741 0.4532 0.7969 0.053 Uiso 1 1 calc R . .
C32 C 0.50569(18) 0.3418(2) 0.77686(16) 0.0463(9) Uani 1 1 d . . .
H32A H 0.5469 0.3078 0.7979 0.056 Uiso 1 1 calc R . .
H32B H 0.5038 0.3565 0.7331 0.056 Uiso 1 1 calc R . .
C33 C 0.44045(18) 0.29193(19) 0.76819(17) 0.0462(9) Uani 1 1 d . . .
H33A H 0.4382 0.2453 0.7403 0.055 Uiso 1 1 calc R . .
H33B H 0.4444 0.2720 0.8113 0.055 Uiso 1 1 calc R . .
C34 C 0.37381(19) 0.3401(2) 0.7375(2) 0.0597(10) Uani 1 1 d . . .
H34A H 0.3712 0.3787 0.7700 0.072 Uiso 1 1 calc R . .
H34B H 0.3756 0.3708 0.7002 0.072 Uiso 1 1 calc R . .
C35 C 0.26605(19) 0.2758(2) 0.65273(17) 0.0474(9) Uani 1 1 d . . .
H35 H 0.2702 0.2970 0.6150 0.057 Uiso 1 1 calc R . .
C36 C 0.2320(2) 0.2137(2) 0.71694(18) 0.0575(10) Uani 1 1 d . . .
H36 H 0.2049 0.1809 0.7324 0.069 Uiso 1 1 calc R . .
C37 C 0.5462(2) 0.1728(3) 1.0543(2) 0.0747(13) Uani 1 1 d . . .
H37 H 0.5626 0.1513 1.0236 0.090 Uiso 1 1 calc R . .
C38 C 0.5319(2) 0.2508(2) 1.12175(19) 0.0554(10) Uani 1 1 d . . .
H38 H 0.5345 0.2947 1.1495 0.066 Uiso 1 1 calc R . .
C39 C 0.4390(2) 0.1729(2) 1.1442(3) 0.0883(15) Uani 1 1 d . . .
H39A H 0.3919 0.1789 1.1102 0.106 Uiso 1 1 calc R . .
H39B H 0.4450 0.2128 1.1787 0.106 Uiso 1 1 calc R . .
C40 C 0.4476(2) 0.0879(2) 1.1737(2) 0.0785(14) Uani 1 1 d . . .
H40A H 0.4937 0.0833 1.2095 0.094 Uiso 1 1 calc R . .
H40B H 0.4451 0.0485 1.1398 0.094 Uiso 1 1 calc R . .
C41 C 0.3911(2) 0.0683(2) 1.2004(2) 0.0673(12) Uani 1 1 d . . .
H41A H 0.4087 0.0256 1.2335 0.081 Uiso 1 1 calc R . .
H41B H 0.3832 0.1161 1.2226 0.081 Uiso 1 1 calc R . .
C42 C 0.3216(2) 0.0415(2) 1.14808(19) 0.0573(11) Uani 1 1 d . . .
H42A H 0.3298 -0.0027 1.1225 0.069 Uiso 1 1 calc R . .
H42B H 0.2918 0.0211 1.1698 0.069 Uiso 1 1 calc R . .
C43 C 0.2692(2) 0.1134(2) 1.03853(18) 0.0505(9) Uani 1 1 d U . .
H43 H 0.2748 0.0724 1.0117 0.061 Uiso 1 1 calc R . .
C44 C 0.24515(19) 0.2224(2) 1.07331(17) 0.0490(9) Uani 1 1 d . . .
H44 H 0.2295 0.2754 1.0735 0.059 Uiso 1 1 calc R . .
C45 C 0.1430(2) 0.3091(2) 0.79195(18) 0.0588(11) Uani 1 1 d . A .
H45 H 0.1109 0.2666 0.7830 0.071 Uiso 1 1 calc R . .
C46 C 0.2260(2) 0.3854(2) 0.8422(2) 0.0571(10) Uani 1 1 d . A .
H46 H 0.2651 0.4097 0.8746 0.068 Uiso 1 1 calc R . .
C47 C 0.2062(6) 0.5013(8) 0.7638(5) 0.062(3) Uani 0.50 1 d PU A 1
H47A H 0.2320 0.5287 0.8056 0.074 Uiso 0.50 1 calc PR A 1
H47B H 0.2385 0.4964 0.7414 0.074 Uiso 0.50 1 calc PR A 1
C48 C 0.1590(13) 0.5505(6) 0.7293(8) 0.156(10) Uani 0.50 1 d P A 1
H48A H 0.1551 0.5839 0.7643 0.188 Uiso 0.50 1 calc PR A 1
H48B H 0.1858 0.5836 0.7108 0.188 Uiso 0.50 1 calc PR A 1
C49 C 0.1025(7) 0.5582(9) 0.6882(8) 0.108(3) Uani 0.50 1 d PU A 1
H49A H 0.0844 0.6065 0.7016 0.129 Uiso 0.50 1 calc PR A 1
H49B H 0.0761 0.5132 0.6957 0.129 Uiso 0.50 1 calc PR A 1
C47' C 0.2156(7) 0.4690(6) 0.7381(8) 0.087(4) Uani 0.50 1 d P A 2
H47C H 0.2607 0.4930 0.7649 0.105 Uiso 0.50 1 calc PR A 2
H47D H 0.2221 0.4362 0.7040 0.105 Uiso 0.50 1 calc PR A 2
C48' C 0.1737(8) 0.5242(10) 0.7107(8) 0.116(3) Uani 0.50 1 d PU A 2
H48C H 0.2008 0.5684 0.7031 0.139 Uiso 0.50 1 calc PR A 2
H48D H 0.1550 0.5437 0.7424 0.139 Uiso 0.50 1 calc PR A 2
C49' C 0.1131(6) 0.5099(7) 0.6473(6) 0.108(3) Uani 0.50 1 d PU A 2
H49C H 0.1311 0.4776 0.6202 0.130 Uiso 0.50 1 calc PR A 2
H49D H 0.0812 0.4748 0.6581 0.130 Uiso 0.50 1 calc PR A 2
C50 C 0.0738(3) 0.5653(3) 0.6080(3) 0.1139(18) Uani 1 1 d U . .
C51 C 0.1753(2) 0.6345(2) 0.59037(19) 0.0592(11) Uani 1 1 d . . .
H51 H 0.2037 0.5890 0.5954 0.071 Uiso 1 1 calc R A .
C52 C 0.1341(2) 0.7517(2) 0.57573(17) 0.0505(9) Uani 1 1 d . . .
H52 H 0.1298 0.8072 0.5670 0.061 Uiso 1 1 calc R A .
C53 C 0.0783(2) 0.2350(2) 0.94052(19) 0.0581(10) Uani 1 1 d . A .
H53 H 0.0803 0.1786 0.9417 0.070 Uiso 1 1 calc R . .
C54 C 0.1062(2) 0.3547(2) 0.93635(19) 0.0561(10) Uani 1 1 d . A .
H54 H 0.1303 0.4019 0.9348 0.067 Uiso 1 1 calc R . .
C55 C -0.0026(2) 0.4221(3) 0.9363(3) 0.0894(15) Uani 1 1 d U A .
H55A H -0.0028 0.4608 0.9027 0.107 Uiso 1 1 calc R . .
H55B H -0.0504 0.4032 0.9250 0.107 Uiso 1 1 calc R . .
C56 C 0.0233(3) 0.4613(2) 1.0016(2) 0.0830(15) Uani 1 1 d . . .
H56A H 0.0721 0.4774 1.0141 0.100 Uiso 1 1 calc R . .
H56B H 0.0209 0.4236 1.0348 0.100 Uiso 1 1 calc R . .
O1 O 0.36553(16) 0.07159(17) 0.54286(15) 0.0889(9) Uani 1 1 d . . .
O2 O 0.34116(14) 0.13506(15) 0.63005(16) 0.0828(9) Uani 1 1 d . . .
O1W O 0.61097(15) 0.42544(14) 1.13785(12) 0.0774(9) Uani 1 1 d D . .
H1A' H 0.5983 0.4614 1.1188 0.116 Uiso 1 1 d RD . .
H1B' H 0.6085 0.4195 1.1751 0.116 Uiso 1 1 d RD . .
O3 O 0.42194(15) 0.02436(15) 0.65410(16) 0.0874(10) Uani 1 1 d . . .
O2W O 0.70533(13) 0.39412(15) 1.05977(12) 0.0710(8) Uani 1 1 d D . .
H2A' H 0.6922 0.4416 1.0466 0.106 Uiso 1 1 d RD . .
H2B' H 0.7408 0.3877 1.0744 0.106 Uiso 1 1 d RD . .
O4' O 0.6286(9) 0.0920(8) 0.9368(9) 0.090(3) Uani 0.40 1 d PU . .
O4 O 0.6073(5) 0.1197(5) 0.9260(5) 0.081(2) Uani 0.60 1 d PU . .
O3W O 0.67341(17) 0.58433(19) 0.57398(16) 0.0985(10) Uani 1 1 d . . .
O5' O 0.7313(5) 0.0975(5) 0.9861(5) 0.078(3) Uani 0.60 1 d PU . .
O5 O 0.7527(8) 0.1266(8) 1.0019(8) 0.081(4) Uani 0.40 1 d PU . .
O4W O 0.3904(5) 0.2789(5) 0.4154(5) 0.058(3) Uani 0.25 1 d P . .
O6 O 0.67073(15) 0.21867(15) 1.00405(12) 0.0691(8) Uani 1 1 d . . .
O5W O 0.6039(7) -0.0146(7) 0.9952(6) 0.087(4) Uani 0.25 1 d P . .
O7 O 0.72576(13) 0.63691(13) 1.00731(11) 0.0554(7) Uani 1 1 d . . .
O8 O 0.64274(14) 0.53219(12) 0.99576(12) 0.0574(7) Uani 1 1 d . . .
O9 O 0.60428(14) 0.65583(15) 0.93376(12) 0.0689(8) Uani 1 1 d . . .
O10' O 0.3832(6) 0.5691(6) 0.7379(5) 0.080(3) Uani 0.40 1 d PU . .
O10 O 0.4029(4) 0.6143(4) 0.7418(4) 0.079(2) Uani 0.60 1 d PU . .
O11' O 0.3110(4) 0.5054(4) 0.6459(3) 0.0783(19) Uani 0.60 1 d PU . .
O11 O 0.3356(6) 0.5073(6) 0.6854(5) 0.079(2) Uani 0.40 1 d PU . .
O12 O 0.34171(14) 0.63519(14) 0.62943(13) 0.0704(8) Uani 1 1 d . . .
O13 O 0.73363(15) 0.47118(15) 0.74627(13) 0.0700(8) Uani 1 1 d . . .
H13 H 0.7616 0.4334 0.7591 0.105 Uiso 1 1 calc R . .
O14 O 0.75671(13) 0.30769(14) 0.75528(12) 0.0567(7) Uani 1 1 d . . .
H14 H 0.7271 0.3033 0.7172 0.085 Uiso 1 1 calc R . .
O15 O 0.63055(12) 0.30950(13) 0.64448(12) 0.0556(6) Uani 1 1 d . . .
H15 H 0.6184 0.3518 0.6232 0.083 Uiso 1 1 calc R . .
O16 O 0.61052(14) 0.46519(13) 0.61255(12) 0.0603(7) Uani 1 1 d . . .
H16 H 0.6448 0.4946 0.6308 0.090 Uiso 1 1 calc R . .
N1 N 0.24431(15) 0.18603(15) 1.01778(12) 0.0416(7) Uani 1 1 d U . .
N2 N 0.28527(16) 0.10702(16) 1.10316(14) 0.0471(7) Uani 1 1 d . . .
N3 N 0.26962(16) 0.17762(18) 1.12668(14) 0.0539(8) Uani 1 1 d U . .
N4 N 0.49134(16) 0.18773(19) 1.11472(17) 0.0572(8) Uani 1 1 d . . .
N5 N 0.5000(2) 0.1359(2) 1.07110(19) 0.0827(12) Uani 1 1 d . . .
N6 N 0.56844(14) 0.24406(16) 1.08454(13) 0.0407(7) Uani 1 1 d . . .
N7 N 0.56651(14) 0.36236(13) 0.98858(12) 0.0318(6) Uani 1 1 d . . .
N8 N 0.52381(14) 0.40200(14) 0.88609(12) 0.0336(6) Uani 1 1 d . . .
N9 N 0.47443(15) 0.42244(15) 0.91017(13) 0.0434(7) Uani 1 1 d . . .
N10 N 0.30995(15) 0.29044(15) 0.71403(14) 0.0458(7) Uani 1 1 d . . .
N11 N 0.21548(14) 0.22705(15) 0.65210(13) 0.0381(7) Uani 1 1 d . . .
N12 N 0.28906(17) 0.2501(2) 0.75691(14) 0.0634(9) Uani 1 1 d . . .
N13 N 0.1390(2) 0.36477(19) 0.74744(16) 0.0761(11) Uani 1 1 d . A .
N14 N 0.19340(18) 0.41372(18) 0.78222(18) 0.0683(10) Uani 1 1 d . . .
N15 N 0.19645(14) 0.31808(14) 0.85106(13) 0.0385(6) Uani 1 1 d . . .
N16 N 0.11327(19) 0.6348(2) 0.59528(17) 0.0691(10) Uani 1 1 d . A .
N17 N 0.19073(15) 0.70828(15) 0.57737(13) 0.0404(7) Uani 1 1 d . . .
N18 N 0.08660(18) 0.7109(2) 0.58712(16) 0.0687(9) Uani 1 1 d . A .
N19 N 0.02410(18) 0.2753(2) 0.94184(19) 0.0756(11) Uani 1 1 d . A .
N20 N 0.13065(14) 0.28096(15) 0.93736(13) 0.0400(7) Uani 1 1 d . . .
N21 N 0.04328(18) 0.35286(19) 0.93773(18) 0.0680(10) Uani 1 1 d U . .
S1 S 0.67708(7) 0.15701(7) 0.96053(5) 0.0678(3) Uani 1 1 d U . .
S2 S 0.39161(5) 0.09309(5) 0.61128(5) 0.0534(3) Uani 1 1 d . . .
S3 S 0.66087(5) 0.59939(5) 0.96305(4) 0.0378(2) Uani 1 1 d . . .
S4 S 0.36857(6) 0.57012(5) 0.67331(5) 0.0569(3) Uani 1 1 d U . .
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'
O O 0.0106 0.0060 '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'
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
N20 Cu1 N15 88.23(11) . .
N20 Cu1 N17 176.82(11) . 2_546
N15 Cu1 N17 91.82(11) . 2_546
N20 Cu1 N1 87.98(11) . .
N15 Cu1 N1 173.95(10) . .
N17 Cu1 N1 92.22(11) 2_546 .
N20 Cu1 O7 88.73(10) . 3_667
N15 Cu1 O7 85.91(9) . 3_667
N17 Cu1 O7 94.45(10) 2_546 3_667
N1 Cu1 O7 89.29(9) . 3_667
N20 Cu1 O12 85.97(10) . 2_546
N15 Cu1 O12 93.69(10) . 2_546
N17 Cu1 O12 90.85(10) 2_546 2_546
N1 Cu1 O12 90.75(10) . 2_546
O7 Cu1 O12 174.69(9) 3_667 2_546
O2W Cu2 N6 178.18(11) . .
O2W Cu2 N11 89.55(10) . 4_666
N6 Cu2 N11 91.86(10) . 4_666
O2W Cu2 N7 86.80(10) . .
N6 Cu2 N7 91.67(10) . .
N11 Cu2 N7 173.11(11) 4_666 .
O2W Cu2 O1W 88.58(11) . .
N6 Cu2 O1W 92.47(11) . .
N11 Cu2 O1W 93.92(10) 4_666 .
N7 Cu2 O1W 91.84(9) . .
C2 C1 C27 113.3(2) . .
C2 C1 H1A 108.9 . .
C27 C1 H1A 108.9 . .
C2 C1 H1B 108.9 . .
C27 C1 H1B 108.9 . .
H1A C1 H1B 107.7 . .
C7 C2 C3 117.9(3) . .
C7 C2 C1 121.1(3) . .
C3 C2 C1 120.9(3) . .
O15 C3 C2 115.1(3) . .
O15 C3 C4 122.6(3) . .
C2 C3 C4 122.4(3) . .
C5 C4 C3 117.2(3) . .
C5 C4 C8 120.3(3) . .
C3 C4 C8 122.5(3) . .
C6 C5 C4 121.7(3) . .
C6 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
C7 C6 C5 119.2(3) . .
C7 C6 S2 119.6(2) . .
C5 C6 S2 121.1(3) . .
C2 C7 C6 121.6(3) . .
C2 C7 H7 119.2 . .
C6 C7 H7 119.2 . .
C9 C8 C4 114.4(3) . .
C9 C8 H8A 108.7 . .
C4 C8 H8A 108.7 . .
C9 C8 H8B 108.7 . .
C4 C8 H8B 108.7 . .
H8A C8 H8B 107.6 . .
C10 C9 C14 118.4(3) . .
C10 C9 C8 120.3(3) . .
C14 C9 C8 121.3(3) . .
C9 C10 C11 120.4(3) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C12 C11 C10 119.8(3) . .
C12 C11 S4 119.0(3) . .
C10 C11 S4 121.1(3) . .
C11 C12 C13 122.4(3) . .
C11 C12 H12 118.8 . .
C13 C12 H12 118.8 . .
C12 C13 C14 116.2(4) . .
C12 C13 C15 119.7(3) . .
C14 C13 C15 124.0(4) . .
O16 C14 C9 116.2(3) . .
O16 C14 C13 121.1(3) . .
C9 C14 C13 122.7(3) . .
C13 C15 C16 111.3(3) . .
C13 C15 H15A 109.4 . .
C16 C15 H15A 109.4 . .
C13 C15 H15B 109.4 . .
C16 C15 H15B 109.4 . .
H15A C15 H15B 108.0 . .
C17 C16 C21 118.4(3) . .
C17 C16 C15 120.8(3) . .
C21 C16 C15 120.7(3) . .
O13 C17 C16 116.4(3) . .
O13 C17 C18 121.5(3) . .
C16 C17 C18 122.0(3) . .
C19 C18 C17 118.0(3) . .
C19 C18 C22 119.3(3) . .
C17 C18 C22 122.6(3) . .
C18 C19 C20 120.6(3) . .
C18 C19 H19 119.7 . .
C20 C19 H19 119.7 . .
C21 C20 C19 120.2(3) . .
C21 C20 S3 120.9(3) . .
C19 C20 S3 118.8(3) . .
C20 C21 C16 120.7(3) . .
C20 C21 H21 119.7 . .
C16 C21 H21 119.7 . .
C23 C22 C18 111.2(3) . .
C23 C22 H22A 109.4 . .
C18 C22 H22A 109.4 . .
C23 C22 H22B 109.4 . .
C18 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
C24 C23 C28 117.8(3) . .
C24 C23 C22 121.0(3) . .
C28 C23 C22 121.1(3) . .
C25 C24 C23 121.7(3) . .
C25 C24 H24 119.2 . .
C23 C24 H24 119.2 . .
C24 C25 C26 119.0(3) . .
C24 C25 S1 120.5(3) . .
C26 C25 S1 120.2(3) . .
C27 C26 C25 121.8(3) . .
C27 C26 H26 119.1 . .
C25 C26 H26 119.1 . .
C26 C27 C28 117.6(3) . .
C26 C27 C1 119.0(3) . .
C28 C27 C1 123.4(3) . .
O14 C28 C27 122.3(3) . .
O14 C28 C23 115.6(3) . .
C27 C28 C23 122.0(3) . .
N8 C29 N7 110.3(3) . .
N8 C29 H29 124.8 . .
N7 C29 H29 124.8 . .
N9 C30 N7 113.5(3) . .
N9 C30 H30 123.3 . .
N7 C30 H30 123.3 . .
N8 C31 C32 112.4(2) . .
N8 C31 H31A 109.1 . .
C32 C31 H31A 109.1 . .
N8 C31 H31B 109.1 . .
C32 C31 H31B 109.1 . .
H31A C31 H31B 107.8 . .
C31 C32 C33 115.1(3) . .
C31 C32 H32A 108.5 . .
C33 C32 H32A 108.5 . .
C31 C32 H32B 108.5 . .
C33 C32 H32B 108.5 . .
H32A C32 H32B 107.5 . .
C34 C33 C32 112.5(3) . .
C34 C33 H33A 109.1 . .
C32 C33 H33A 109.1 . .
C34 C33 H33B 109.1 . .
C32 C33 H33B 109.1 . .
H33A C33 H33B 107.8 . .
N10 C34 C33 113.9(3) . .
N10 C34 H34A 108.8 . .
C33 C34 H34A 108.8 . .
N10 C34 H34B 108.8 . .
C33 C34 H34B 108.8 . .
H34A C34 H34B 107.7 . .
N11 C35 N10 110.6(3) . .
N11 C35 H35 124.7 . .
N10 C35 H35 124.7 . .
N12 C36 N11 115.0(3) . .
N12 C36 H36 122.5 . .
N11 C36 H36 122.5 . .
N5 C37 N6 114.7(4) . .
N5 C37 H37 122.6 . .
N6 C37 H37 122.6 . .
N4 C38 N6 111.0(3) . .
N4 C38 H38 124.5 . .
N6 C38 H38 124.5 . .
N4 C39 C40 110.6(3) . .
N4 C39 H39A 109.5 . .
C40 C39 H39A 109.5 . .
N4 C39 H39B 109.5 . .
C40 C39 H39B 109.5 . .
H39A C39 H39B 108.1 . .
C39 C40 C41 112.1(3) . .
C39 C40 H40A 109.2 . .
C41 C40 H40A 109.2 . .
C39 C40 H40B 109.2 . .
C41 C40 H40B 109.2 . .
H40A C40 H40B 107.9 . .
C42 C41 C40 114.4(4) . .
C42 C41 H41A 108.7 . .
C40 C41 H41A 108.7 . .
C42 C41 H41B 108.7 . .
C40 C41 H41B 108.7 . .
H41A C41 H41B 107.6 . .
N2 C42 C41 112.4(3) . .
N2 C42 H42A 109.1 . .
C41 C42 H42A 109.1 . .
N2 C42 H42B 109.1 . .
C41 C42 H42B 109.1 . .
H42A C42 H42B 107.9 . .
N1 C43 N2 110.1(3) . .
N1 C43 H43 125.0 . .
N2 C43 H43 125.0 . .
N3 C44 N1 114.7(3) . .
N3 C44 H44 122.6 . .
N1 C44 H44 122.6 . .
N13 C45 N15 115.2(3) . .
N13 C45 H45 122.4 . .
N15 C45 H45 122.4 . .
N14 C46 N15 111.3(3) . .
N14 C46 H46 124.4 . .
N15 C46 H46 124.4 . .
C48 C47 N14 125.6(12) . .
C48 C47 H47A 105.9 . .
N14 C47 H47A 105.9 . .
C48 C47 H47B 105.9 . .
N14 C47 H47B 105.9 . .
H47A C47 H47B 106.2 . .
C49 C48 C47 146.4(17) . .
C49 C48 H48A 100.2 . .
C47 C48 H48A 100.2 . .
C49 C48 H48B 100.2 . .
C47 C48 H48B 100.2 . .
H48A C48 H48B 104.2 . .
C48 C49 C50 132.4(15) . .
C48 C49 H49A 104.2 . .
C50 C49 H49A 104.1 . .
C48 C49 H49B 104.1 . .
C50 C49 H49B 104.1 . .
H49A C49 H49B 105.5 . .
C48' C47' N14 115.0(10) . .
C48' C47' H47C 108.5 . .
N14 C47' H47C 108.5 . .
C48' C47' H47D 108.5 . .
N14 C47' H47D 108.5 . .
H47C C47' H47D 107.5 . .
C47' C48' C49' 120.9(18) . .
C47' C48' H48C 107.1 . .
C49' C48' H48C 107.1 . .
C47' C48' H48D 107.1 . .
C49' C48' H48D 107.1 . .
H48C C48' H48D 106.8 . .
C50 C49' C48' 126.0(12) . .
C50 C49' H49C 105.8 . .
C48' C49' H49C 105.8 . .
C50 C49' H49D 105.8 . .
C48' C49' H49D 105.8 . .
H49C C49' H49D 106.2 . .
C49' C50 N16 114.6(6) . .
C49' C50 C49 50.5(7) . .
N16 C50 C49 105.1(6) . .
N17 C51 N16 109.7(3) . .
N17 C51 H51 125.2 . .
N16 C51 H51 125.2 . .
N18 C52 N17 115.5(3) . .
N18 C52 H52 122.2 . .
N17 C52 H52 122.2 . .
N19 C53 N20 115.3(3) . .
N19 C53 H53 122.4 . .
N20 C53 H53 122.4 . .
N21 C54 N20 110.8(3) . .
N21 C54 H54 124.6 . .
N20 C54 H54 124.6 . .
C56 C55 N21 109.5(4) . .
C56 C55 H55A 109.8 . .
N21 C55 H55A 109.8 . .
C56 C55 H55B 109.8 . .
N21 C55 H55B 109.8 . .
H55A C55 H55B 108.2 . .
C55 C56 C56 109.2(5) . 3_567
C55 C56 H56A 109.8 . .
C56 C56 H56A 109.8 3_567 .
C55 C56 H56B 109.8 . .
C56 C56 H56B 109.8 3_567 .
H56A C56 H56B 108.3 . .
Cu2 O1W H1A' 112.0 . .
Cu2 O1W H1B' 126.0 . .
H1A' O1W H1B' 120.9 . .
Cu2 O2W H2A' 118.7 . .
Cu2 O2W H2B' 121.7 . .
H2A' O2W H2B' 116.6 . .
O4 O4' S1 83(2) . .
O4' O4 S1 73(2) . .
O5 O5' S1 88(2) . .
O5' O5 S1 67(2) . .
S3 O7 Cu1 146.36(15) . 3_667
O10 O10' S4 89.9(13) . .
O10 O10' O11 142.9(15) . .
S4 O10' O11 53.7(5) . .
O10' O10 S4 57.8(10) . .
O11 O11' S4 59.4(10) . .
O11' O11 S4 88.7(11) . .
O11' O11 O10' 139.3(14) . .
S4 O11 O10' 53.9(5) . .
S4 O12 Cu1 166.72(18) . 2_556
C17 O13 H13 109.5 . .
C28 O14 H14 109.5 . .
C3 O15 H15 109.5 . .
C14 O16 H16 109.5 . .
C43 N1 C44 103.2(3) . .
C43 N1 Cu1 134.0(2) . .
C44 N1 Cu1 122.2(2) . .
C43 N2 N3 109.7(3) . .
C43 N2 C42 128.9(3) . .
N3 N2 C42 121.0(3) . .
C44 N3 N2 102.3(3) . .
C38 N4 N5 109.4(3) . .
C38 N4 C39 128.7(4) . .
N5 N4 C39 121.8(3) . .
C37 N5 N4 102.7(3) . .
C38 N6 C37 102.2(3) . .
C38 N6 Cu2 129.8(3) . .
C37 N6 Cu2 128.1(3) . .
C29 N7 C30 103.5(3) . .
C29 N7 Cu2 123.2(2) . .
C30 N7 Cu2 133.1(2) . .
C29 N8 N9 109.8(2) . .
C29 N8 C31 127.7(3) . .
N9 N8 C31 122.5(3) . .
C30 N9 N8 103.0(3) . .
C35 N10 N12 109.7(3) . .
C35 N10 C34 128.9(3) . .
N12 N10 C34 121.4(3) . .
C35 N11 C36 102.5(3) . .
C35 N11 Cu2 128.0(2) . 4_565
C36 N11 Cu2 129.4(2) . 4_565
C36 N12 N10 102.2(3) . .
C45 N13 N14 101.7(3) . .
C46 N14 N13 110.0(3) . .
C46 N14 C47' 133.4(6) . .
N13 N14 C47' 113.0(7) . .
C46 N14 C47 121.5(5) . .
N13 N14 C47 126.8(5) . .
C47' N14 C47 32.1(5) . .
C46 N15 C45 101.9(3) . .
C46 N15 Cu1 130.2(2) . .
C45 N15 Cu1 127.9(2) . .
C51 N16 N18 110.4(3) . .
C51 N16 C50 128.9(4) . .
N18 N16 C50 120.7(4) . .
C51 N17 C52 102.4(3) . .
C51 N17 Cu1 128.4(3) . 2_556
C52 N17 Cu1 129.1(2) . 2_556
C52 N18 N16 102.0(3) . .
C53 N19 N21 101.7(3) . .
C54 N20 C53 102.2(3) . .
C54 N20 Cu1 128.2(2) . .
C53 N20 Cu1 129.6(2) . .
C54 N21 N19 110.0(3) . .
C54 N21 C55 128.0(3) . .
N19 N21 C55 122.0(3) . .
O4' S1 O5' 87.5(6) . .
O4' S1 O6 123.0(7) . .
O5' S1 O6 119.2(4) . .
O4' S1 O4 24.5(7) . .
O5' S1 O4 112.0(5) . .
O6 S1 O4 108.1(4) . .
O4' S1 O5 112.0(7) . .
O5' S1 O5 24.9(6) . .
O6 S1 O5 100.0(5) . .
O4 S1 O5 136.4(6) . .
O4' S1 C25 112.8(8) . .
O5' S1 C25 106.6(5) . .
O6 S1 C25 106.26(17) . .
O4 S1 C25 103.3(4) . .
O5 S1 C25 99.7(7) . .
O1 S2 O2 113.64(19) . .
O1 S2 O3 112.07(19) . .
O2 S2 O3 111.79(19) . .
O1 S2 C6 106.14(16) . .
O2 S2 C6 106.06(15) . .
O3 S2 C6 106.54(17) . .
O9 S3 O8 113.24(17) . .
O9 S3 O7 113.64(15) . .
O8 S3 O7 110.33(15) . .
O9 S3 C20 106.76(15) . .
O8 S3 C20 107.58(14) . .
O7 S3 C20 104.68(14) . .
O11 S4 O10' 72.4(6) . .
O11 S4 O12 129.8(5) . .
O10' S4 O12 127.2(5) . .
O11 S4 O11' 32.0(5) . .
O10' S4 O11' 103.1(6) . .
O12 S4 O11' 103.1(3) . .
O11 S4 O10 104.5(5) . .
O10' S4 O10 32.3(5) . .
O12 S4 O10 102.1(3) . .
O11' S4 O10 133.6(4) . .
O11 S4 C11 108.5(5) . .
O10' S4 C11 109.1(5) . .
O12 S4 C11 105.99(15) . .
O11' S4 C11 106.7(3) . .
O10 S4 C11 102.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N20 2.001(3) .
Cu1 N15 2.001(3) .
Cu1 N17 2.005(3) 2_546
Cu1 N1 2.021(2) .
Cu1 O7 2.338(2) 3_667
Cu1 O12 2.348(2) 2_546
Cu2 O2W 1.968(2) .
Cu2 N6 1.977(3) .
Cu2 N11 1.985(3) 4_666
Cu2 N7 1.994(2) .
Cu2 O1W 2.432(2) .
C1 C2 1.511(4) .
C1 C27 1.517(4) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C7 1.379(4) .
C2 C3 1.391(4) .
C3 O15 1.369(4) .
C3 C4 1.396(4) .
C4 C5 1.387(4) .
C4 C8 1.525(4) .
C5 C6 1.384(4) .
C5 H5 0.9300 .
C6 C7 1.381(4) .
C6 S2 1.776(3) .
C7 H7 0.9300 .
C8 C9 1.519(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.381(4) .
C9 C14 1.392(5) .
C10 C11 1.385(4) .
C10 H10 0.9300 .
C11 C12 1.375(5) .
C11 S4 1.777(4) .
C12 C13 1.388(5) .
C12 H12 0.9300 .
C13 C14 1.400(4) .
C13 C15 1.519(5) .
C14 O16 1.386(4) .
C15 C16 1.521(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.387(5) .
C16 C21 1.387(4) .
C17 O13 1.370(4) .
C17 C18 1.397(5) .
C18 C19 1.387(4) .
C18 C22 1.516(5) .
C19 C20 1.390(4) .
C19 H19 0.9300 .
C20 C21 1.377(4) .
C20 S3 1.767(3) .
C21 H21 0.9300 .
C22 C23 1.508(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.381(5) .
C23 C28 1.410(4) .
C24 C25 1.376(5) .
C24 H24 0.9300 .
C25 C26 1.393(4) .
C25 S1 1.772(4) .
C26 C27 1.385(4) .
C26 H26 0.9300 .
C27 C28 1.388(4) .
C28 O14 1.372(4) .
C29 N8 1.311(4) .
C29 N7 1.321(4) .
C29 H29 0.9300 .
C30 N9 1.316(4) .
C30 N7 1.351(4) .
C30 H30 0.9300 .
C31 N8 1.458(4) .
C31 C32 1.516(4) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.523(5) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.499(5) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 N10 1.462(4) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 N11 1.311(4) .
C35 N10 1.312(4) .
C35 H35 0.9300 .
C36 N12 1.305(4) .
C36 N11 1.338(4) .
C36 H36 0.9300 .
C37 N5 1.297(5) .
C37 N6 1.337(4) .
C37 H37 0.9300 .
C38 N4 1.303(4) .
C38 N6 1.311(4) .
C38 H38 0.9300 .
C39 N4 1.477(5) .
C39 C40 1.521(5) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.527(5) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C42 1.509(5) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 N2 1.454(4) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 N1 1.309(4) .
C43 N2 1.321(4) .
C43 H43 0.9300 .
C44 N3 1.302(4) .
C44 N1 1.346(4) .
C44 H44 0.9300 .
C45 N13 1.314(4) .
C45 N15 1.339(4) .
C45 H45 0.9300 .
C46 N14 1.302(4) .
C46 N15 1.314(4) .
C46 H46 0.9300 .
C47 C48 1.26(2) .
C47 N14 1.546(12) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 C49 1.17(2) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C49 C50 1.618(16) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C47' C48' 1.234(17) .
C47' N14 1.520(12) .
C47' H47C 0.9700 .
C47' H47D 0.9700 .
C48' C49' 1.478(17) .
C48' H48C 0.9700 .
C48' H48D 0.9700 .
C49' C50 1.297(11) .
C49' H49C 0.9700 .
C49' H49D 0.9700 .
C50 N16 1.491(5) .
C51 N17 1.314(4) .
C51 N16 1.326(5) .
C51 H51 0.9300 .
C52 N18 1.289(4) .
C52 N17 1.358(4) .
C52 H52 0.9300 .
C53 N19 1.309(4) .
C53 N20 1.342(4) .
C53 H53 0.9300 .
C54 N21 1.311(4) .
C54 N20 1.311(4) .
C54 H54 0.9300 .
C55 C56 1.462(6) .
C55 N21 1.473(5) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 C56 1.580(7) 3_567
C56 H56A 0.9700 .
C56 H56B 0.9700 .
O1 S2 1.420(3) .
O2 S2 1.435(3) .
O1W H1A' 0.7112 .
O1W H1B' 0.8412 .
O3 S2 1.445(3) .
O2W H2A' 0.8402 .
O2W H2B' 0.6816 .
O4' O4 0.615(17) .
O4' S1 1.417(16) .
O4 S1 1.473(10) .
O5' O5 0.652(17) .
O5' S1 1.425(9) .
O5 S1 1.549(16) .
O6 S1 1.430(2) .
O7 S3 1.448(2) .
O7 Cu1 2.338(2) 3_667
O8 S3 1.443(2) .
O9 S3 1.432(2) .
O10' O10 0.836(11) .
O10' S4 1.321(10) .
O10' O11 1.560(15) .
O10 S4 1.562(7) .
O11' O11 0.812(11) .
O11' S4 1.533(7) .
O11 S4 1.319(10) .
O12 S4 1.399(2) .
O12 Cu1 2.348(2) 2_556
O13 H13 0.8200 .
O14 H14 0.8200 .
O15 H15 0.8200 .
O16 H16 0.8200 .
N2 N3 1.359(4) .
N4 N5 1.341(4) .
N8 N9 1.358(3) .
N10 N12 1.348(4) .
N11 Cu2 1.985(3) 4_565
N13 N14 1.348(4) .
N16 N18 1.351(4) .
N17 Cu1 2.005(3) 2_556
N19 N21 1.350(4) .
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
O1W H1B' O10 0.84 2.00 2.827(8) 170.0 3_667
O2W H2A' O8 0.84 1.90 2.715(3) 163.3 .
O2W H2B' O2 0.68 1.98 2.660(4) 170.8 4_666
O2W H2B' S2 0.68 2.91 3.563(3) 161.4 4_666
O13 H13 O14 0.82 2.07 2.726(3) 136.7 .
O14 H14 O15 0.82 2.01 2.776(3) 155.9 .
O15 H15 O16 0.82 1.88 2.645(3) 154.8 .
O16 H16 O3W 0.82 2.15 2.662(4) 120.2 .
O16 H16 O13 0.82 2.50 3.031(4) 123.5 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C27 C1 C2 C7 -100.4(3) . .
C27 C1 C2 C3 79.5(4) . .
C7 C2 C3 O15 -177.4(3) . .
C1 C2 C3 O15 2.7(4) . .
C7 C2 C3 C4 1.5(4) . .
C1 C2 C3 C4 -178.4(3) . .
O15 C3 C4 C5 177.2(3) . .
C2 C3 C4 C5 -1.7(4) . .
O15 C3 C4 C8 -1.2(4) . .
C2 C3 C4 C8 180.0(3) . .
C3 C4 C5 C6 0.4(4) . .
C8 C4 C5 C6 178.8(3) . .
C4 C5 C6 C7 0.9(4) . .
C4 C5 C6 S2 -175.3(2) . .
C3 C2 C7 C6 -0.1(4) . .
C1 C2 C7 C6 179.8(3) . .
C5 C6 C7 C2 -1.1(4) . .
S2 C6 C7 C2 175.1(2) . .
C5 C4 C8 C9 105.2(4) . .
C3 C4 C8 C9 -76.5(4) . .
C4 C8 C9 C10 -85.4(4) . .
C4 C8 C9 C14 94.1(4) . .
C14 C9 C10 C11 -1.8(5) . .
C8 C9 C10 C11 177.7(3) . .
C9 C10 C11 C12 -1.2(5) . .
C9 C10 C11 S4 175.7(2) . .
C10 C11 C12 C13 1.5(5) . .
S4 C11 C12 C13 -175.5(2) . .
C11 C12 C13 C14 1.2(5) . .
C11 C12 C13 C15 -174.4(3) . .
C10 C9 C14 O16 -176.6(3) . .
C8 C9 C14 O16 3.9(4) . .
C10 C9 C14 C13 4.8(5) . .
C8 C9 C14 C13 -174.7(3) . .
C12 C13 C14 O16 177.0(3) . .
C15 C13 C14 O16 -7.6(5) . .
C12 C13 C14 C9 -4.4(5) . .
C15 C13 C14 C9 171.0(3) . .
C12 C13 C15 C16 77.3(4) . .
C14 C13 C15 C16 -98.0(4) . .
C13 C15 C16 C17 91.6(4) . .
C13 C15 C16 C21 -85.0(4) . .
C21 C16 C17 O13 -178.8(3) . .
C15 C16 C17 O13 4.5(5) . .
C21 C16 C17 C18 1.0(5) . .
C15 C16 C17 C18 -175.8(3) . .
O13 C17 C18 C19 178.6(3) . .
C16 C17 C18 C19 -1.2(5) . .
O13 C17 C18 C22 -3.8(5) . .
C16 C17 C18 C22 176.5(3) . .
C17 C18 C19 C20 1.2(5) . .
C22 C18 C19 C20 -176.5(3) . .
C18 C19 C20 C21 -1.2(5) . .
C18 C19 C20 S3 -178.5(2) . .
C19 C20 C21 C16 1.0(5) . .
S3 C20 C21 C16 178.3(2) . .
C17 C16 C21 C20 -0.9(5) . .
C15 C16 C21 C20 175.9(3) . .
C19 C18 C22 C23 90.1(4) . .
C17 C18 C22 C23 -87.5(4) . .
C18 C22 C23 C24 -86.6(4) . .
C18 C22 C23 C28 90.4(4) . .
C28 C23 C24 C25 -2.6(5) . .
C22 C23 C24 C25 174.5(3) . .
C23 C24 C25 C26 -0.5(5) . .
C23 C24 C25 S1 172.3(3) . .
C24 C25 C26 C27 2.9(5) . .
S1 C25 C26 C27 -169.9(3) . .
C25 C26 C27 C28 -2.0(5) . .
C25 C26 C27 C1 178.2(3) . .
C2 C1 C27 C26 80.2(4) . .
C2 C1 C27 C28 -99.6(4) . .
C26 C27 C28 O14 176.6(3) . .
C1 C27 C28 O14 -3.6(5) . .
C26 C27 C28 C23 -1.3(5) . .
C1 C27 C28 C23 178.5(3) . .
C24 C23 C28 O14 -174.4(3) . .
C22 C23 C28 O14 8.5(4) . .
C24 C23 C28 C27 3.6(5) . .
C22 C23 C28 C27 -173.5(3) . .
N8 C31 C32 C33 62.6(4) . .
C31 C32 C33 C34 56.8(4) . .
C32 C33 C34 N10 166.3(3) . .
N4 C39 C40 C41 -176.1(4) . .
C39 C40 C41 C42 81.4(5) . .
C40 C41 C42 N2 -68.9(4) . .
N14 C47 C48 C49 -26(3) . .
C47 C48 C49 C50 -90(3) . .
N14 C47' C48' C49' -84.7(19) . .
C47' C48' C49' C50 -166.4(13) . .
C48' C49' C50 N16 45.3(17) . .
C48' C49' C50 C49 -44.4(13) . .
C48 C49 C50 C49' 54.0(17) . .
C48 C49 C50 N16 -55.6(19) . .
N21 C55 C56 C56 176.6(4) . 3_567
O11 O10' O10 S4 -10.6(19) . .
S4 O11' O11 O10' 21.3(17) . .
O10 O10' O11 O11' -14(4) . .
S4 O10' O11 O11' -27(2) . .
O10 O10' O11 S4 13(2) . .
N2 C43 N1 C44 -1.0(4) . .
N2 C43 N1 Cu1 170.0(2) . .
N3 C44 N1 C43 0.8(4) . .
N3 C44 N1 Cu1 -171.6(2) . .
N20 Cu1 N1 C43 134.7(3) . .
N15 Cu1 N1 C43 -174.1(10) . .
N17 Cu1 N1 C43 -42.1(3) 2_546 .
O7 Cu1 N1 C43 -136.6(3) 3_667 .
O12 Cu1 N1 C43 48.7(3) 2_546 .
N20 Cu1 N1 C44 -55.6(3) . .
N15 Cu1 N1 C44 -4.4(12) . .
N17 Cu1 N1 C44 127.6(3) 2_546 .
O7 Cu1 N1 C44 33.1(3) 3_667 .
O12 Cu1 N1 C44 -141.6(3) 2_546 .
N1 C43 N2 N3 0.9(4) . .
N1 C43 N2 C42 -172.2(3) . .
C41 C42 N2 C43 115.9(4) . .
C41 C42 N2 N3 -56.6(4) . .
N1 C44 N3 N2 -0.3(4) . .
C43 N2 N3 C44 -0.4(4) . .
C42 N2 N3 C44 173.4(3) . .
N6 C38 N4 N5 -0.2(4) . .
N6 C38 N4 C39 -176.1(3) . .
C40 C39 N4 C38 -133.0(4) . .
C40 C39 N4 N5 51.4(6) . .
N6 C37 N5 N4 0.8(5) . .
C38 N4 N5 C37 -0.3(5) . .
C39 N4 N5 C37 175.9(4) . .
N4 C38 N6 C37 0.6(4) . .
N4 C38 N6 Cu2 179.7(2) . .
N5 C37 N6 C38 -0.9(5) . .
N5 C37 N6 Cu2 180.0(3) . .
O2W Cu2 N6 C38 -133(3) . .
N11 Cu2 N6 C38 85.8(3) 4_666 .
N7 Cu2 N6 C38 -100.1(3) . .
O1W Cu2 N6 C38 -8.2(3) . .
O2W Cu2 N6 C37 46(4) . .
N11 Cu2 N6 C37 -95.3(3) 4_666 .
N7 Cu2 N6 C37 78.8(3) . .
O1W Cu2 N6 C37 170.7(3) . .
N8 C29 N7 C30 -0.3(3) . .
N8 C29 N7 Cu2 -176.06(18) . .
N9 C30 N7 C29 0.3(3) . .
N9 C30 N7 Cu2 175.5(2) . .
O2W Cu2 N7 C29 50.4(2) . .
N6 Cu2 N7 C29 -128.6(2) . .
N11 Cu2 N7 C29 -7.8(9) 4_666 .
O1W Cu2 N7 C29 138.9(2) . .
O2W Cu2 N7 C30 -124.0(3) . .
N6 Cu2 N7 C30 57.0(3) . .
N11 Cu2 N7 C30 177.9(7) 4_666 .
O1W Cu2 N7 C30 -35.5(3) . .
N7 C29 N8 N9 0.2(3) . .
N7 C29 N8 C31 -179.9(3) . .
C32 C31 N8 C29 68.5(4) . .
C32 C31 N8 N9 -111.7(3) . .
N7 C30 N9 N8 -0.2(3) . .
C29 N8 N9 C30 0.0(3) . .
C31 N8 N9 C30 -179.9(3) . .
N11 C35 N10 N12 0.4(4) . .
N11 C35 N10 C34 178.9(3) . .
C33 C34 N10 C35 -110.7(4) . .
C33 C34 N10 N12 67.7(4) . .
N10 C35 N11 C36 0.0(4) . .
N10 C35 N11 Cu2 -176.7(2) . 4_565
N12 C36 N11 C35 -0.4(4) . .
N12 C36 N11 Cu2 176.2(2) . 4_565
N11 C36 N12 N10 0.6(4) . .
C35 N10 N12 C36 -0.6(4) . .
C34 N10 N12 C36 -179.3(3) . .
N15 C45 N13 N14 -1.7(5) . .
N15 C46 N14 N13 0.0(5) . .
N15 C46 N14 C47' -156.3(7) . .
N15 C46 N14 C47 165.7(6) . .
C45 N13 N14 C46 1.0(5) . .
C45 N13 N14 C47' 162.5(5) . .
C45 N13 N14 C47 -163.8(6) . .
C48' C47' N14 C46 -133.0(14) . .
C48' C47' N14 N13 71.2(16) . .
C48' C47' N14 C47 -52.0(12) . .
C48 C47 N14 C46 -136.0(10) . .
C48 C47 N14 N13 27.2(15) . .
C48 C47 N14 C47' 101.3(18) . .
N14 C46 N15 C45 -1.0(4) . .
N14 C46 N15 Cu1 -179.4(3) . .
N13 C45 N15 C46 1.7(4) . .
N13 C45 N15 Cu1 -179.8(3) . .
N20 Cu1 N15 C46 112.6(3) . .
N17 Cu1 N15 C46 -70.6(3) 2_546 .
N1 Cu1 N15 C46 61.4(12) . .
O7 Cu1 N15 C46 23.8(3) 3_667 .
O12 Cu1 N15 C46 -161.5(3) 2_546 .
N20 Cu1 N15 C45 -65.4(3) . .
N17 Cu1 N15 C45 111.4(3) 2_546 .
N1 Cu1 N15 C45 -116.7(11) . .
O7 Cu1 N15 C45 -154.3(3) 3_667 .
O12 Cu1 N15 C45 20.4(3) 2_546 .
N17 C51 N16 N18 -1.6(5) . .
N17 C51 N16 C50 178.6(4) . .
C49' C50 N16 C51 34.3(11) . .
C49 C50 N16 C51 87.4(8) . .
C49' C50 N16 N18 -145.5(9) . .
C49 C50 N16 N18 -92.4(7) . .
N16 C51 N17 C52 0.6(4) . .
N16 C51 N17 Cu1 177.0(2) . 2_556
N18 C52 N17 C51 0.6(4) . .
N18 C52 N17 Cu1 -175.8(2) . 2_556
N17 C52 N18 N16 -1.5(4) . .
C51 N16 N18 C52 1.8(4) . .
C50 N16 N18 C52 -178.3(4) . .
N20 C53 N19 N21 1.4(5) . .
N21 C54 N20 C53 -0.9(4) . .
N21 C54 N20 Cu1 176.7(3) . .
N19 C53 N20 C54 -0.3(4) . .
N19 C53 N20 Cu1 -177.9(3) . .
N15 Cu1 N20 C54 -50.5(3) . .
N17 Cu1 N20 C54 -141.6(19) 2_546 .
N1 Cu1 N20 C54 124.8(3) . .
O7 Cu1 N20 C54 35.4(3) 3_667 .
O12 Cu1 N20 C54 -144.3(3) 2_546 .
N15 Cu1 N20 C53 126.5(3) . .
N17 Cu1 N20 C53 35(2) 2_546 .
N1 Cu1 N20 C53 -58.2(3) . .
O7 Cu1 N20 C53 -147.6(3) 3_667 .
O12 Cu1 N20 C53 32.7(3) 2_546 .
N20 C54 N21 N19 1.9(5) . .
N20 C54 N21 C55 -179.1(4) . .
C53 N19 N21 C54 -1.9(5) . .
C53 N19 N21 C55 179.0(4) . .
C56 C55 N21 C54 -75.9(6) . .
C56 C55 N21 N19 103.1(5) . .
O4 O4' S1 O5' -178(3) . .
O4 O4' S1 O6 58(3) . .
O4 O4' S1 O5 177(2) . .
O4 O4' S1 C25 -71(3) . .
O5 O5' S1 O4' -170(3) . .
O5 O5' S1 O6 -43(3) . .
O5 O5' S1 O4 -171(2) . .
O5 O5' S1 C25 77(3) . .
O4' O4 S1 O5' 2(3) . .
O4' O4 S1 O6 -132(3) . .
O4' O4 S1 O5 -4(3) . .
O4' O4 S1 C25 116(3) . .
O5' O5 S1 O4' 11(3) . .
O5' O5 S1 O6 143(2) . .
O5' O5 S1 O4 13(3) . .
O5' O5 S1 C25 -109(2) . .
C24 C25 S1 O4' 176.3(7) . .
C26 C25 S1 O4' -11.0(7) . .
C24 C25 S1 O5' -89.4(5) . .
C26 C25 S1 O5' 83.4(5) . .
C24 C25 S1 O6 38.8(3) . .
C26 C25 S1 O6 -148.5(3) . .
C24 C25 S1 O4 152.5(4) . .
C26 C25 S1 O4 -34.8(4) . .
C24 C25 S1 O5 -64.8(6) . .
C26 C25 S1 O5 108.0(6) . .
C7 C6 S2 O1 -113.5(3) . .
C5 C6 S2 O1 62.7(3) . .
C7 C6 S2 O2 125.3(3) . .
C5 C6 S2 O2 -58.5(3) . .
C7 C6 S2 O3 6.1(3) . .
C5 C6 S2 O3 -177.7(3) . .
Cu1 O7 S3 O9 15.0(3) 3_667 .
Cu1 O7 S3 O8 -113.5(3) 3_667 .
Cu1 O7 S3 C20 131.1(3) 3_667 .
C21 C20 S3 O9 10.6(3) . .
C19 C20 S3 O9 -172.1(3) . .
C21 C20 S3 O8 132.4(3) . .
C19 C20 S3 O8 -50.2(3) . .
C21 C20 S3 O7 -110.2(3) . .
C19 C20 S3 O7 67.1(3) . .
O11' O11 S4 O10' 163.0(15) . .
O11' O11 S4 O12 38.9(15) . .
O10' O11 S4 O12 -124.1(6) . .
O10' O11 S4 O11' -163.0(15) . .
O11' O11 S4 O10 158.6(11) . .
O10' O11 S4 O10 -4.4(8) . .
O11' O11 S4 C11 -92.2(12) . .
O10' O11 S4 C11 104.8(5) . .
O10 O10' S4 O11 -172.1(14) . .
O10 O10' S4 O12 -45.1(15) . .
O11 O10' S4 O12 127.0(7) . .
O10 O10' S4 O11' -163.0(11) . .
O11 O10' S4 O11' 9.2(8) . .
O11 O10' S4 O10 172.1(14) . .
O10 O10' S4 C11 83.9(12) . .
O11 O10' S4 C11 -104.0(6) . .
Cu1 O12 S4 O11 52.4(11) 2_556 .
Cu1 O12 S4 O10' -45.5(11) 2_556 .
Cu1 O12 S4 O11' 72.3(9) 2_556 .
Cu1 O12 S4 O10 -68.3(9) 2_556 .
Cu1 O12 S4 C11 -175.7(8) 2_556 .
O11 O11' S4 O10' -16.6(14) . .
O11 O11' S4 O12 -150.3(12) . .
O11 O11' S4 O10 -29.1(15) . .
O11 O11' S4 C11 98.3(13) . .
O10' O10 S4 O11 7.8(14) . .
O10' O10 S4 O12 144.8(12) . .
O10' O10 S4 O11' 23.2(15) . .
O10' O10 S4 C11 -105.5(12) . .
C12 C11 S4 O11 -136.9(5) . .
C10 C11 S4 O11 46.2(6) . .
C12 C11 S4 O10' -59.7(6) . .
C10 C11 S4 O10' 123.4(6) . .
C12 C11 S4 O12 80.2(3) . .
C10 C11 S4 O12 -96.8(3) . .
C12 C11 S4 O11' -170.4(3) . .
C10 C11 S4 O11' 12.6(4) . .
C12 C11 S4 O10 -26.6(4) . .
C10 C11 S4 O10 156.4(4) . .
