#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:11:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179779 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/75/7007506.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_7007506
loop_
_publ_author_name
'Clegg, Jack K.'
'Gloe, Karsten'
'Hayter, Michael J.'
'Kataeva, Olga'
'Lindoy, Leonard F.'
'Moubaraki, Boujemaa'
'McMurtrie, John C.'
'Murray, Keith S.'
'Schilter, David'
_publ_section_title
;
 New discrete and polymeric supramolecular architectures derived from
 dinuclear (bis-beta-diketonato)copper(II) metallocycles.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3977
_journal_page_last               3984
_journal_paper_doi               10.1039/b606523f
_journal_year                    2006
_chemical_formula_moiety         'C50 H56 Cu2 N2 O8 S, 2(C4 H8 O)'
_chemical_formula_sum            'C58 H72 Cu2 N2 O10 S'
_chemical_formula_weight         1116.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.2710(10)
_cell_angle_beta                 102.7000(10)
_cell_angle_gamma                90.1040(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4190(9)
_cell_length_b                   15.5925(14)
_cell_length_c                   18.4105(16)
_cell_measurement_reflns_used    7245
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      2.30
_cell_volume                     2877.5(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'BRUKER SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27969
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0.21
_diffrn_standards_number         143
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         13270
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0867P)²+5.0591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.1988
_reflns_number_gt                8541
_reflns_number_total             13270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606523f.txt
_cod_data_source_block           lj68sad
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007506
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1A C 0.0012(9) -0.2181(6) 0.1036(5) 0.0446(7) Uiso 0.50 1 d PD A 1
H1A1 H -0.0439 -0.1635 0.1118 0.067 Uiso 0.50 1 calc PR A 1
H1A2 H -0.0287 -0.2462 0.0509 0.067 Uiso 0.50 1 calc PR A 1
H1A3 H 0.0965 -0.2060 0.1147 0.067 Uiso 0.50 1 calc PR A 1
C2A C 0.0685(10) -0.3527(6) 0.1571(6) 0.0446(7) Uiso 0.50 1 d PD A 1
H2A1 H 0.0463 -0.3934 0.1093 0.067 Uiso 0.50 1 calc PR A 1
H2A2 H 0.0627 -0.3833 0.1988 0.067 Uiso 0.50 1 calc PR A 1
H2A3 H 0.1582 -0.3286 0.1646 0.067 Uiso 0.50 1 calc PR A 1
C3A C -0.1627(9) -0.3315(6) 0.1265(6) 0.0446(7) Uiso 0.50 1 d PD A 1
H3A1 H -0.2356 -0.2921 0.1179 0.067 Uiso 0.50 1 calc PR A 1
H3A2 H -0.1746 -0.3662 0.1646 0.067 Uiso 0.50 1 calc PR A 1
H3A3 H -0.1613 -0.3703 0.0792 0.067 Uiso 0.50 1 calc PR A 1
C4A C -0.0300(12) -0.2775(8) 0.1547(7) 0.0446(7) Uiso 0.50 1 d PD A 1
C1B C -0.0491(9) -0.2010(6) 0.1013(5) 0.0446(7) Uiso 0.50 1 d PD A 2
H1B1 H 0.0386 -0.1742 0.1075 0.067 Uiso 0.50 1 calc PR A 2
H1B2 H -0.1096 -0.1562 0.1150 0.067 Uiso 0.50 1 calc PR A 2
H1B3 H -0.0814 -0.2285 0.0486 0.067 Uiso 0.50 1 calc PR A 2
C2B C 0.0629(10) -0.3328(6) 0.1421(6) 0.0446(7) Uiso 0.50 1 d PD A 2
H2B1 H 0.1481 -0.3013 0.1517 0.067 Uiso 0.50 1 calc PR A 2
H2B2 H 0.0419 -0.3646 0.0903 0.067 Uiso 0.50 1 calc PR A 2
H2B3 H 0.0674 -0.3739 0.1776 0.067 Uiso 0.50 1 calc PR A 2
C3B C -0.1816(9) -0.3112(6) 0.1266(6) 0.0446(7) Uiso 0.50 1 d PD A 2
H3B1 H -0.1956 -0.3399 0.0739 0.067 Uiso 0.50 1 calc PR A 2
H3B2 H -0.2459 -0.2659 0.1309 0.067 Uiso 0.50 1 calc PR A 2
H3B3 H -0.1925 -0.3541 0.1585 0.067 Uiso 0.50 1 calc PR A 2
C4B C -0.0413(12) -0.2697(8) 0.1526(7) 0.0446(7) Uiso 0.50 1 d PD A 2
C5 C -0.0177(4) -0.2294(2) 0.23593(19) 0.0315(8) Uani 1 1 d D . .
C6 C 0.0764(4) -0.1625(2) 0.2674(2) 0.0321(8) Uani 1 1 d . A .
H6 H 0.1289 -0.1452 0.2358 0.039 Uiso 1 1 calc R . .
C7 C 0.0997(4) -0.1190(2) 0.3417(2) 0.0284(8) Uani 1 1 d . . .
C8 C 0.2108(4) -0.0529(2) 0.37128(19) 0.0257(7) Uani 1 1 d . A .
C9 C 0.3203(4) -0.0508(3) 0.3394(2) 0.0352(9) Uani 1 1 d . . .
H9 H 0.3257 -0.0922 0.2963 0.042 Uiso 1 1 calc R A .
C10 C 0.4207(4) 0.0111(3) 0.3701(2) 0.0429(10) Uani 1 1 d . A .
H10 H 0.4947 0.0121 0.3479 0.051 Uiso 1 1 calc R . .
C11 C 0.4145(4) 0.0716(3) 0.4326(2) 0.0384(9) Uani 1 1 d . . .
H11 H 0.4841 0.1141 0.4530 0.046 Uiso 1 1 calc R A .
C12 C 0.3069(4) 0.0711(2) 0.4663(2) 0.0276(7) Uani 1 1 d . A .
C13 C 0.2070(3) 0.0078(2) 0.43502(19) 0.0261(7) Uani 1 1 d . . .
H13 H 0.1339 0.0061 0.4579 0.031 Uiso 1 1 calc R A .
C14 C 0.2924(4) 0.1360(2) 0.5333(2) 0.0296(8) Uani 1 1 d . . .
C15 C 0.3964(4) 0.1929(3) 0.5724(2) 0.0362(9) Uani 1 1 d . A .
H15 H 0.4765 0.1887 0.5556 0.043 Uiso 1 1 calc R . .
C16 C 0.3914(4) 0.2564(2) 0.6351(2) 0.0337(8) Uani 1 1 d . . .
C17 C 0.5103(4) 0.3128(3) 0.6790(3) 0.0520(12) Uani 1 1 d . A .
C18 C 0.6297(5) 0.3013(4) 0.6472(4) 0.0671(16) Uani 1 1 d . . .
H18A H 0.6510 0.2397 0.6408 0.101 Uiso 1 1 calc R A .
H18B H 0.7038 0.3357 0.6817 0.101 Uiso 1 1 calc R . .
H18C H 0.6131 0.3208 0.5981 0.101 Uiso 1 1 calc R . .
C19 C 0.4725(5) 0.4055(3) 0.6940(4) 0.0715(18) Uani 1 1 d . . .
H19A H 0.5458 0.4401 0.7291 0.107 Uiso 1 1 calc R A .
H19B H 0.3950 0.4086 0.7162 0.107 Uiso 1 1 calc R . .
H19C H 0.4520 0.4286 0.6465 0.107 Uiso 1 1 calc R . .
C20 C 0.5439(6) 0.2833(4) 0.7586(3) 0.0764(18) Uani 1 1 d . . .
H20A H 0.5669 0.2221 0.7527 0.115 Uiso 1 1 calc R A .
H20B H 0.4672 0.2905 0.7814 0.115 Uiso 1 1 calc R . .
H20C H 0.6185 0.3190 0.7912 0.115 Uiso 1 1 calc R . .
C21A C 0.0875(12) 0.1147(8) 0.2282(6) 0.0750(12) Uiso 0.50 1 d PD B 1
H21A H -0.0088 0.1104 0.2123 0.113 Uiso 0.50 1 calc PR B 1
H21B H 0.1144 0.1685 0.2643 0.113 Uiso 0.50 1 calc PR B 1
H21C H 0.1189 0.0647 0.2523 0.113 Uiso 0.50 1 calc PR B 1
C22A C 0.0896(12) 0.0423(7) 0.0947(6) 0.0750(12) Uiso 0.50 1 d PD B 1
H22A H 0.1123 -0.0139 0.1103 0.113 Uiso 0.50 1 calc PR B 1
H22B H 0.1269 0.0484 0.0513 0.113 Uiso 0.50 1 calc PR B 1
H22C H -0.0063 0.0457 0.0807 0.113 Uiso 0.50 1 calc PR B 1
C23A C 0.2921(10) 0.0996(9) 0.1770(8) 0.0750(12) Uiso 0.50 1 d PD B 1
H23A H 0.3059 0.0395 0.1855 0.113 Uiso 0.50 1 calc PR B 1
H23B H 0.3362 0.1397 0.2223 0.113 Uiso 0.50 1 calc PR B 1
H23C H 0.3286 0.1092 0.1342 0.113 Uiso 0.50 1 calc PR B 1
C24A C 0.1459(12) 0.1156(7) 0.1601(6) 0.0750(12) Uiso 0.50 1 d PD B 1
C21B C 0.1251(13) 0.1569(8) 0.2630(6) 0.0750(12) Uiso 0.50 1 d PD B 2
H21D H 0.1475 0.1092 0.2916 0.113 Uiso 0.50 1 calc PR B 2
H21E H 0.0307 0.1670 0.2564 0.113 Uiso 0.50 1 calc PR B 2
H21F H 0.1754 0.2099 0.2906 0.113 Uiso 0.50 1 calc PR B 2
C22B C 0.0760(11) 0.0523(7) 0.1428(7) 0.0750(12) Uiso 0.50 1 d PD B 2
H22D H 0.0597 0.0529 0.0884 0.113 Uiso 0.50 1 calc PR B 2
H22E H -0.0081 0.0518 0.1582 0.113 Uiso 0.50 1 calc PR B 2
H22F H 0.1234 0.0002 0.1543 0.113 Uiso 0.50 1 calc PR B 2
C23B C 0.3057(10) 0.1179(9) 0.1984(8) 0.0750(12) Uiso 0.50 1 d PD B 2
H23D H 0.3309 0.1052 0.1496 0.113 Uiso 0.50 1 calc PR B 2
H23E H 0.3258 0.0685 0.2253 0.113 Uiso 0.50 1 calc PR B 2
H23F H 0.3549 0.1700 0.2285 0.113 Uiso 0.50 1 calc PR B 2
C24B C 0.1588(12) 0.1332(8) 0.1854(6) 0.0750(12) Uiso 0.50 1 d PD B 2
C25 C 0.1138(6) 0.2055(3) 0.1359(3) 0.0598(14) Uani 1 1 d D . .
C26 C 0.2065(6) 0.2658(3) 0.1307(3) 0.0564(13) Uani 1 1 d . B .
H26 H 0.2965 0.2538 0.1477 0.068 Uiso 1 1 calc R . .
C27 C 0.1788(5) 0.3431(3) 0.1025(2) 0.0404(10) Uani 1 1 d . . .
C28 C 0.2887(4) 0.4045(3) 0.1002(2) 0.0388(9) Uani 1 1 d . B .
C29 C 0.4214(5) 0.3918(3) 0.1260(3) 0.0520(12) Uani 1 1 d . . .
H29 H 0.4472 0.3420 0.1485 0.062 Uiso 1 1 calc R B .
C30 C 0.5161(5) 0.4495(4) 0.1199(3) 0.0593(13) Uani 1 1 d . B .
H30 H 0.6065 0.4386 0.1372 0.071 Uiso 1 1 calc R . .
C31 C 0.4815(5) 0.5233(3) 0.0888(3) 0.0469(11) Uani 1 1 d . . .
H31 H 0.5477 0.5635 0.0853 0.056 Uiso 1 1 calc R B .
C32 C 0.3484(4) 0.5384(3) 0.0623(2) 0.0375(9) Uani 1 1 d . B .
C33 C 0.2538(4) 0.4791(2) 0.0679(2) 0.0342(9) Uani 1 1 d . . .
H33 H 0.1634 0.4890 0.0496 0.041 Uiso 1 1 calc R B .
C34 C 0.3037(4) 0.6161(3) 0.0265(2) 0.0373(9) Uani 1 1 d . . .
C35 C 0.3864(5) 0.6899(3) 0.0390(3) 0.0601(14) Uani 1 1 d . B .
H35 H 0.4719 0.6892 0.0702 0.072 Uiso 1 1 calc R . .
C36 C 0.3497(6) 0.7659(3) 0.0075(4) 0.0623(15) Uani 1 1 d D . .
C37A C 0.4517(13) 0.8471(9) 0.0356(7) 0.0897(14) Uiso 0.50 1 d PD B 1
C38A C 0.3744(13) 0.9272(7) 0.0104(8) 0.0897(14) Uiso 0.50 1 d PD B 1
H38A H 0.3066 0.9405 0.0394 0.135 Uiso 0.50 1 calc PR B 1
H38B H 0.3327 0.9136 -0.0435 0.135 Uiso 0.50 1 calc PR B 1
H38C H 0.4355 0.9776 0.0193 0.135 Uiso 0.50 1 calc PR B 1
C39A C 0.5576(12) 0.8307(9) -0.0101(8) 0.0897(14) Uiso 0.50 1 d PD B 1
H39A H 0.6112 0.8842 -0.0038 0.135 Uiso 0.50 1 calc PR B 1
H39B H 0.5157 0.8128 -0.0636 0.135 Uiso 0.50 1 calc PR B 1
H39C H 0.6139 0.7847 0.0078 0.135 Uiso 0.50 1 calc PR B 1
C40A C 0.5072(13) 0.8621(9) 0.1172(6) 0.0897(14) Uiso 0.50 1 d PD B 1
H40A H 0.5516 0.8101 0.1318 0.135 Uiso 0.50 1 calc PR B 1
H40B H 0.4364 0.8748 0.1442 0.135 Uiso 0.50 1 calc PR B 1
H40C H 0.5709 0.9116 0.1303 0.135 Uiso 0.50 1 calc PR B 1
C37B C 0.4426(13) 0.8444(9) 0.0145(7) 0.0897(14) Uiso 0.50 1 d PD B 2
C38B C 0.4300(13) 0.8741(9) -0.0629(6) 0.0897(14) Uiso 0.50 1 d PD B 2
H38D H 0.4850 0.9270 -0.0566 0.135 Uiso 0.50 1 calc PR B 2
H38E H 0.3379 0.8860 -0.0832 0.135 Uiso 0.50 1 calc PR B 2
H38F H 0.4592 0.8281 -0.0979 0.135 Uiso 0.50 1 calc PR B 2
C39B C 0.5827(10) 0.8273(9) 0.0384(8) 0.0897(14) Uiso 0.50 1 d PD B 2
H39D H 0.6012 0.8158 0.0904 0.135 Uiso 0.50 1 calc PR B 2
H39E H 0.6359 0.8781 0.0357 0.135 Uiso 0.50 1 calc PR B 2
H39F H 0.6045 0.7766 0.0050 0.135 Uiso 0.50 1 calc PR B 2
C40B C 0.3946(13) 0.9154(8) 0.0704(7) 0.0897(14) Uiso 0.50 1 d PD B 2
H40D H 0.4063 0.8966 0.1196 0.135 Uiso 0.50 1 calc PR B 2
H40E H 0.3012 0.9248 0.0511 0.135 Uiso 0.50 1 calc PR B 2
H40F H 0.4458 0.9697 0.0758 0.135 Uiso 0.50 1 calc PR B 2
C100 C -0.0772(4) 0.3493(3) 0.5780(2) 0.0434(10) Uani 1 1 d . . .
H100 H -0.1009 0.3450 0.6243 0.052 Uiso 1 1 calc R . .
C101 C -0.1465(4) 0.4036(3) 0.5342(3) 0.0455(11) Uani 1 1 d . . .
H101 H -0.2155 0.4360 0.5500 0.055 Uiso 1 1 calc R . .
C102 C -0.1144(4) 0.4107(3) 0.4657(2) 0.0400(9) Uani 1 1 d . . .
C103 C -0.0100(4) 0.3634(3) 0.4468(2) 0.0437(10) Uani 1 1 d . . .
H103 H 0.0170 0.3675 0.4014 0.052 Uiso 1 1 calc R . .
C104 C 0.0533(4) 0.3104(3) 0.4952(2) 0.0422(10) Uani 1 1 d . . .
H104 H 0.1239 0.2780 0.4815 0.051 Uiso 1 1 calc R . .
C105 C -0.1217(5) 0.4492(3) 0.2048(3) 0.0492(11) Uani 1 1 d . . .
H105 H -0.0899 0.4848 0.1747 0.059 Uiso 1 1 calc R . .
C106 C -0.1385(4) 0.4874(3) 0.2746(3) 0.0479(11) Uani 1 1 d . . .
H106 H -0.1192 0.5477 0.2921 0.058 Uiso 1 1 calc R . .
C107 C -0.1841(4) 0.4358(3) 0.3187(2) 0.0416(10) Uani 1 1 d . . .
C108 C -0.2167(4) 0.3489(3) 0.2894(2) 0.0440(10) Uani 1 1 d . . .
H108 H -0.2529 0.3125 0.3172 0.053 Uiso 1 1 calc R . .
C109 C -0.1954(5) 0.3169(3) 0.2193(2) 0.0433(10) Uani 1 1 d . . .
H109 H -0.2159 0.2570 0.1998 0.052 Uiso 1 1 calc R . .
O1T O -0.3184(12) 0.1486(8) 0.3290(6) 0.0747(10) Uiso 0.45 1 d P C 1
C1T C -0.290(2) 0.0802(11) 0.2759(11) 0.0747(10) Uiso 0.45 1 d P C 1
H1T1 H -0.3734 0.0533 0.2438 0.090 Uiso 0.45 1 calc PR C 1
H1T2 H -0.2412 0.1047 0.2428 0.090 Uiso 0.45 1 calc PR C 1
C2T C -0.2197(15) 0.0193(10) 0.3052(8) 0.0747(10) Uiso 0.45 1 d P C 1
H2T1 H -0.1621 -0.0069 0.2721 0.090 Uiso 0.45 1 calc PR C 1
H2T2 H -0.2772 -0.0271 0.3135 0.090 Uiso 0.45 1 calc PR C 1
C3T C -0.1375(16) 0.0678(10) 0.3807(10) 0.0747(10) Uiso 0.45 1 d P C 1
H3T1 H -0.1118 0.0278 0.4176 0.090 Uiso 0.45 1 calc PR C 1
H3T2 H -0.0572 0.0961 0.3734 0.090 Uiso 0.45 1 calc PR C 1
C4T C -0.2290(19) 0.1341(11) 0.4064(10) 0.0747(10) Uiso 0.45 1 d P C 1
H4T1 H -0.1806 0.1884 0.4342 0.090 Uiso 0.45 1 calc PR C 1
H4T2 H -0.2812 0.1115 0.4386 0.090 Uiso 0.45 1 calc PR C 1
O2T O -0.3219(10) 0.1594(6) 0.3541(5) 0.0747(10) Uiso 0.55 1 d P D 2
C5T C -0.2983(17) 0.1009(9) 0.2893(9) 0.0747(10) Uiso 0.55 1 d P D 2
H5T1 H -0.2650 0.1325 0.2543 0.090 Uiso 0.55 1 calc PR D 2
H5T2 H -0.3784 0.0656 0.2617 0.090 Uiso 0.55 1 calc PR D 2
C6T C -0.1230(13) 0.1067(8) 0.3989(7) 0.0747(10) Uiso 0.55 1 d P D 2
H6T1 H -0.0597 0.1457 0.3856 0.090 Uiso 0.55 1 calc PR D 2
H6T2 H -0.0763 0.0786 0.4412 0.090 Uiso 0.55 1 calc PR D 2
C7T C -0.2387(15) 0.1577(9) 0.4202(8) 0.0747(10) Uiso 0.55 1 d P D 2
H7T1 H -0.2803 0.1279 0.4532 0.090 Uiso 0.55 1 calc PR D 2
H7T2 H -0.2094 0.2173 0.4464 0.090 Uiso 0.55 1 calc PR D 2
C8T C -0.1830(13) 0.0403(9) 0.3326(8) 0.0747(10) Uiso 0.55 1 d P D 2
H8T1 H -0.2217 -0.0103 0.3476 0.090 Uiso 0.55 1 calc PR D 2
H8T2 H -0.1193 0.0203 0.3013 0.090 Uiso 0.55 1 calc PR D 2
C9T C 0.489(2) 0.3524(13) 0.4159(11) 0.0850(11) Uiso 0.40 1 d P E 1
H9T1 H 0.4933 0.2914 0.4249 0.102 Uiso 0.40 1 calc PR E 1
H9T2 H 0.5790 0.3788 0.4319 0.102 Uiso 0.40 1 calc PR E 1
C10T C 0.4120(19) 0.3959(12) 0.4583(11) 0.0850(11) Uiso 0.40 1 d P E 1
H10A H 0.4655 0.4415 0.4968 0.102 Uiso 0.40 1 calc PR E 1
H10B H 0.3732 0.3555 0.4847 0.102 Uiso 0.40 1 calc PR E 1
O3T O 0.3138(12) 0.4332(8) 0.4123(7) 0.0850(11) Uiso 0.40 1 d P E 1
C11T C 0.293(2) 0.3854(14) 0.3219(12) 0.0850(11) Uiso 0.40 1 d P E 1
H11A H 0.2252 0.3372 0.3072 0.102 Uiso 0.40 1 calc PR E 1
H11B H 0.2758 0.4269 0.2858 0.102 Uiso 0.40 1 calc PR E 1
C12T C 0.441(3) 0.353(2) 0.3374(19) 0.0850(11) Uiso 0.40 1 d P E 1
H12A H 0.4434 0.2938 0.3088 0.102 Uiso 0.40 1 calc PR E 1
H12B H 0.4981 0.3924 0.3199 0.102 Uiso 0.40 1 calc PR E 1
O4T O 0.2669(8) 0.3966(5) 0.3963(5) 0.0850(11) Uiso 0.60 1 d P F 2
C13T C 0.3654(12) 0.3558(8) 0.4437(7) 0.0850(11) Uiso 0.60 1 d P F 2
H13A H 0.4098 0.3988 0.4877 0.102 Uiso 0.60 1 calc PR F 2
H13B H 0.3244 0.3090 0.4625 0.102 Uiso 0.60 1 calc PR F 2
C14T C 0.3073(16) 0.4087(9) 0.3371(9) 0.0850(11) Uiso 0.60 1 d P F 2
H14A H 0.3265 0.4716 0.3404 0.102 Uiso 0.60 1 calc PR F 2
H14B H 0.2357 0.3903 0.2919 0.102 Uiso 0.60 1 calc PR F 2
C15T C 0.4588(13) 0.3203(8) 0.4034(8) 0.0850(11) Uiso 0.60 1 d P F 2
H15A H 0.4492 0.2561 0.3923 0.102 Uiso 0.60 1 calc PR F 2
H15B H 0.5496 0.3374 0.4322 0.102 Uiso 0.60 1 calc PR F 2
C16T C 0.426(2) 0.3609(16) 0.3275(13) 0.0850(11) Uiso 0.60 1 d P F 2
H16A H 0.4980 0.4004 0.3243 0.102 Uiso 0.60 1 calc PR F 2
H16B H 0.4068 0.3151 0.2822 0.102 Uiso 0.60 1 calc PR F 2
N1 N 0.0219(3) 0.3017(2) 0.56051(19) 0.0369(8) Uani 1 1 d . A .
N2 N -0.1473(4) 0.3655(2) 0.1769(2) 0.0435(9) Uani 1 1 d . B .
O1 O -0.0902(3) -0.2603(2) 0.27257(16) 0.0508(8) Uani 1 1 d . . .
O2 O 0.0319(3) -0.13024(18) 0.38893(15) 0.0407(7) Uani 1 1 d . . .
O3 O 0.1798(3) 0.13368(18) 0.54929(15) 0.0390(7) Uani 1 1 d . A .
O4 O 0.2901(3) 0.27054(19) 0.66218(16) 0.0425(7) Uani 1 1 d . A .
O5 O -0.0091(4) 0.2107(2) 0.1134(2) 0.0635(10) Uani 1 1 d . B .
O6 O 0.0637(3) 0.36740(19) 0.07773(18) 0.0460(8) Uani 1 1 d . B .
O7 O 0.1882(3) 0.60912(18) -0.01321(16) 0.0405(7) Uani 1 1 d . . .
O8 O 0.2458(4) 0.7766(2) -0.0343(2) 0.0664(10) Uani 1 1 d . . .
S1 S -0.20323(12) 0.48236(8) 0.40995(7) 0.0524(3) Uani 1 1 d . . .
Cu1 Cu 0.12322(5) 0.20649(3) 0.63114(3) 0.03723(15) Uani 1 1 d . . .
Cu2 Cu -0.09934(6) 0.30356(3) 0.06715(3) 0.04813(18) Uani 1 1 d . . .
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
_geom_angle_publ_flag
C1A C4A C5 111.9(9) . . ?
C1A C4A C2A 109.2(9) . . ?
C5 C4A C2A 108.1(8) . . ?
C1A C4A C3A 116.2(9) . . ?
C5 C4A C3A 110.7(9) . . ?
C2A C4A C3A 99.8(8) . . ?
C4B C1B H1B1 109.5 . . ?
C4B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
C4B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C4B C2B H2B1 109.5 . . ?
C4B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
C4B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C4B C3B H3B1 109.5 . . ?
C4B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C4B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
C2B C4B C5 109.0(8) . . ?
C2B C4B C1B 112.1(9) . . ?
C5 C4B C1B 112.3(8) . . ?
C2B C4B C3B 113.2(9) . . ?
C5 C4B C3B 109.1(9) . . ?
C1B C4B C3B 101.0(8) . . ?
O1 C5 C6 123.5(3) . . ?
O1 C5 C4B 115.2(6) . . ?
C6 C5 C4B 121.4(6) . . ?
O1 C5 C4A 114.9(6) . . ?
C6 C5 C4A 121.3(6) . . ?
C5 C6 C7 125.3(3) . . ?
C5 C6 H6 117.4 . . ?
C7 C6 H6 117.4 . . ?
O2 C7 C6 124.8(3) . . ?
O2 C7 C8 114.6(3) . . ?
C6 C7 C8 120.6(3) . . ?
C13 C8 C9 118.3(3) . . ?
C13 C8 C7 118.6(3) . . ?
C9 C8 C7 123.1(3) . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 118.0(3) . . ?
C13 C12 C14 118.5(3) . . ?
C11 C12 C14 123.4(3) . . ?
C12 C13 C8 122.1(3) . . ?
C12 C13 H13 119.0 . . ?
C8 C13 H13 119.0 . . ?
O3 C14 C15 124.9(3) . . ?
O3 C14 C12 114.6(3) . . ?
C15 C14 C12 120.5(3) . . ?
C14 C15 C16 124.5(4) . . ?
C14 C15 H15 117.7 . . ?
C16 C15 H15 117.7 . . ?
O4 C16 C15 124.3(4) . . ?
O4 C16 C17 113.2(3) . . ?
C15 C16 C17 122.5(4) . . ?
C18 C17 C19 113.8(5) . . ?
C18 C17 C16 115.0(4) . . ?
C19 C17 C16 109.9(4) . . ?
C18 C17 C20 107.3(4) . . ?
C19 C17 C20 105.1(5) . . ?
C16 C17 C20 104.8(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21A C24A C23A 112.0(10) . . ?
C21A C24A C22A 113.2(10) . . ?
C23A C24A C22A 103.2(9) . . ?
C21A C24A C25 105.4(8) . . ?
C23A C24A C25 112.9(10) . . ?
C22A C24A C25 110.3(9) . . ?
C24B C21B H21D 109.5 . . ?
C24B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C24B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C24B C22B H22D 109.5 . . ?
C24B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C24B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C24B C23B H23D 109.5 . . ?
C24B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C24B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C23B C24B C22B 112.1(10) . . ?
C23B C24B C21B 107.7(9) . . ?
C22B C24B C21B 108.4(9) . . ?
C23B C24B C25 113.5(10) . . ?
C22B C24B C25 104.4(8) . . ?
C21B C24B C25 110.6(9) . . ?
O5 C25 C26 124.9(4) . . ?
O5 C25 C24A 110.1(6) . . ?
C26 C25 C24A 124.6(6) . . ?
O5 C25 C24B 115.7(6) . . ?
C26 C25 C24B 118.6(6) . . ?
C25 C26 C27 125.2(5) . . ?
C25 C26 H26 117.4 . . ?
C27 C26 H26 117.4 . . ?
O6 C27 C26 124.3(5) . . ?
O6 C27 C28 115.4(3) . . ?
C26 C27 C28 120.4(4) . . ?
C29 C28 C33 117.8(4) . . ?
C29 C28 C27 124.9(4) . . ?
C33 C28 C27 117.2(4) . . ?
C30 C29 C28 121.5(4) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 120.6(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 119.5(5) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 C34 118.2(4) . . ?
C31 C32 C34 122.5(4) . . ?
C32 C33 C28 121.2(4) . . ?
C32 C33 H33 119.4 . . ?
C28 C33 H33 119.4 . . ?
O7 C34 C35 124.3(4) . . ?
O7 C34 C32 114.9(4) . . ?
C35 C34 C32 120.7(4) . . ?
C34 C35 C36 123.6(5) . . ?
C34 C35 H35 118.2 . . ?
C36 C35 H35 118.2 . . ?
O8 C36 C35 126.4(5) . . ?
O8 C36 C37B 108.9(7) . . ?
C35 C36 C37B 124.4(7) . . ?
O8 C36 C37A 117.5(6) . . ?
C35 C36 C37A 115.9(7) . . ?
C40A C37A C39A 112.3(11) . . ?
C40A C37A C38A 111.3(11) . . ?
C39A C37A C38A 107.1(10) . . ?
C40A C37A C36 113.9(10) . . ?
C39A C37A C36 106.1(9) . . ?
C38A C37A C36 105.7(9) . . ?
C39B C37B C36 114.4(11) . . ?
C39B C37B C38B 104.5(10) . . ?
C36 C37B C38B 110.6(10) . . ?
C39B C37B C40B 113.1(11) . . ?
C36 C37B C40B 103.9(9) . . ?
C38B C37B C40B 110.4(11) . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37B C39B H39D 109.5 . . ?
C37B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37B C40B H40D 109.5 . . ?
C37B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C37B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
N1 C100 C101 124.7(4) . . ?
N1 C100 H100 117.7 . . ?
C101 C100 H100 117.7 . . ?
C100 C101 C102 118.8(4) . . ?
C100 C101 H101 120.6 . . ?
C102 C101 H101 120.6 . . ?
C103 C102 C101 117.8(4) . . ?
C103 C102 S1 123.7(3) . . ?
C101 C102 S1 118.4(3) . . ?
C104 C103 C102 118.6(4) . . ?
C104 C103 H103 120.7 . . ?
C102 C103 H103 120.7 . . ?
N1 C104 C103 124.2(4) . . ?
N1 C104 H104 117.9 . . ?
C103 C104 H104 117.9 . . ?
N2 C105 C106 123.8(4) . . ?
N2 C105 H105 118.1 . . ?
C106 C105 H105 118.1 . . ?
C105 C106 C107 118.4(4) . . ?
C105 C106 H106 120.8 . . ?
C107 C106 H106 120.8 . . ?
C106 C107 C108 118.8(4) . . ?
C106 C107 S1 119.6(4) . . ?
C108 C107 S1 121.6(3) . . ?
C109 C108 C107 118.3(4) . . ?
C109 C108 H108 120.9 . . ?
C107 C108 H108 120.9 . . ?
N2 C109 C108 123.5(4) . . ?
N2 C109 H109 118.2 . . ?
C108 C109 H109 118.2 . . ?
C1T O1T C4T 104.5(12) . . ?
C2T C1T O1T 114.8(16) . . ?
C2T C1T H1T1 108.6 . . ?
O1T C1T H1T1 108.6 . . ?
C2T C1T H1T2 108.6 . . ?
O1T C1T H1T2 108.6 . . ?
H1T1 C1T H1T2 107.6 . . ?
C1T C2T C3T 103.6(14) . . ?
C1T C2T H2T1 111.0 . . ?
C3T C2T H2T1 111.0 . . ?
C1T C2T H2T2 111.0 . . ?
C3T C2T H2T2 111.0 . . ?
H2T1 C2T H2T2 109.0 . . ?
C4T C3T C2T 103.4(14) . . ?
C4T C3T H3T1 111.1 . . ?
C2T C3T H3T1 111.1 . . ?
C4T C3T H3T2 111.1 . . ?
C2T C3T H3T2 111.1 . . ?
H3T1 C3T H3T2 109.0 . . ?
C3T C4T O1T 101.5(12) . . ?
C3T C4T H4T1 111.5 . . ?
O1T C4T H4T1 111.5 . . ?
C3T C4T H4T2 111.5 . . ?
O1T C4T H4T2 111.5 . . ?
H4T1 C4T H4T2 109.3 . . ?
C7T O2T C5T 117.0(11) . . ?
O2T C5T C8T 99.9(11) . . ?
O2T C5T H5T1 111.8 . . ?
C8T C5T H5T1 111.8 . . ?
O2T C5T H5T2 111.8 . . ?
C8T C5T H5T2 111.8 . . ?
H5T1 C5T H5T2 109.5 . . ?
C8T C6T C7T 105.2(11) . . ?
C8T C6T H6T1 110.7 . . ?
C7T C6T H6T1 110.7 . . ?
C8T C6T H6T2 110.7 . . ?
C7T C6T H6T2 110.7 . . ?
H6T1 C6T H6T2 108.8 . . ?
O2T C7T C6T 104.1(10) . . ?
O2T C7T H7T1 110.9 . . ?
C6T C7T H7T1 110.9 . . ?
O2T C7T H7T2 110.9 . . ?
C6T C7T H7T2 110.9 . . ?
H7T1 C7T H7T2 109.0 . . ?
C6T C8T C5T 98.4(10) . . ?
C6T C8T H8T1 112.1 . . ?
C5T C8T H8T1 112.1 . . ?
C6T C8T H8T2 112.1 . . ?
C5T C8T H8T2 112.1 . . ?
H8T1 C8T H8T2 109.7 . . ?
C10T C9T C12T 113(2) . . ?
C10T C9T H9T1 109.1 . . ?
C12T C9T H9T1 109.1 . . ?
C10T C9T H9T2 109.1 . . ?
C12T C9T H9T2 109.1 . . ?
H9T1 C9T H9T2 107.8 . . ?
C9T C10T O3T 109.0(17) . . ?
C9T C10T H10A 109.9 . . ?
O3T C10T H10A 109.9 . . ?
C9T C10T H10B 109.9 . . ?
O3T C10T H10B 109.9 . . ?
H10A C10T H10B 108.3 . . ?
C10T O3T C11T 111.4(14) . . ?
C12T C11T O3T 90.9(17) . . ?
C12T C11T H11A 113.5 . . ?
O3T C11T H11A 113.5 . . ?
C12T C11T H11B 113.5 . . ?
O3T C11T H11B 113.5 . . ?
H11A C11T H11B 110.8 . . ?
C9T C12T C11T 110(3) . . ?
C9T C12T H12A 109.7 . . ?
C11T C12T H12A 109.7 . . ?
C9T C12T H12B 109.7 . . ?
C11T C12T H12B 109.7 . . ?
H12A C12T H12B 108.2 . . ?
C14T O4T C13T 109.5(10) . . ?
C15T C13T O4T 110.2(11) . . ?
C15T C13T H13A 109.6 . . ?
O4T C13T H13A 109.6 . . ?
C15T C13T H13B 109.6 . . ?
O4T C13T H13B 109.6 . . ?
H13A C13T H13B 108.1 . . ?
O4T C14T C16T 113.5(14) . . ?
O4T C14T H14A 108.9 . . ?
C16T C14T H14A 108.9 . . ?
O4T C14T H14B 108.9 . . ?
C16T C14T H14B 108.9 . . ?
H14A C14T H14B 107.7 . . ?
C13T C15T C16T 103.9(13) . . ?
C13T C15T H15A 111.0 . . ?
C16T C15T H15A 111.0 . . ?
C13T C15T H15B 111.0 . . ?
C16T C15T H15B 111.0 . . ?
H15A C15T H15B 109.0 . . ?
C14T C16T C15T 100.8(16) . . ?
C14T C16T H16A 111.6 . . ?
C15T C16T H16A 111.6 . . ?
C14T C16T H16B 111.6 . . ?
C15T C16T H16B 111.6 . . ?
H16A C16T H16B 109.4 . . ?
C100 N1 C104 115.9(4) . . ?
C100 N1 Cu1 123.0(3) . . ?
C104 N1 Cu1 121.0(3) . . ?
C105 N2 C109 117.1(4) . . ?
C105 N2 Cu2 122.3(3) . . ?
C109 N2 Cu2 120.4(3) . . ?
C5 O1 Cu1 126.3(2) . 2_556 ?
C7 O2 Cu1 125.8(2) . 2_556 ?
C14 O3 Cu1 126.9(2) . . ?
C16 O4 Cu1 127.5(2) . . ?
C25 O5 Cu2 126.6(3) . . ?
C27 O6 Cu2 127.0(3) . . ?
C34 O7 Cu2 125.9(3) . 2_565 ?
C36 O8 Cu2 126.4(3) . 2_565 ?
C102 S1 C107 101.3(2) . . ?
O4 Cu1 O3 91.82(11) . . ?
O4 Cu1 O2 170.93(13) . 2_556 ?
O3 Cu1 O2 88.35(11) . 2_556 ?
O4 Cu1 O1 86.11(12) . 2_556 ?
O3 Cu1 O1 166.23(15) . 2_556 ?
O2 Cu1 O1 91.57(11) 2_556 2_556 ?
O4 Cu1 N1 95.26(13) . . ?
O3 Cu1 N1 95.42(12) . . ?
O2 Cu1 N1 93.75(13) 2_556 . ?
O1 Cu1 N1 98.32(14) 2_556 . ?
O8 Cu2 O6 164.65(15) 2_565 . ?
O8 Cu2 O7 93.31(15) 2_565 2_565 ?
O6 Cu2 O7 88.25(12) . 2_565 ?
O8 Cu2 O5 85.31(17) 2_565 . ?
O6 Cu2 O5 91.92(14) . . ?
O7 Cu2 O5 175.34(15) 2_565 . ?
O8 Cu2 N2 97.44(15) 2_565 . ?
O6 Cu2 N2 97.73(14) . . ?
O7 Cu2 N2 92.81(12) 2_565 . ?
O5 Cu2 N2 91.77(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C4A 1.504(13) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C2A C4A 1.559(12) . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C3A C4A 1.559(13) . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4A C5 1.539(12) . ?
C1B C4B 1.529(12) . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C2B C4B 1.490(12) . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C3B C4B 1.540(13) . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C4B C5 1.528(12) . ?
C5 O1 1.259(4) . ?
C5 C6 1.392(5) . ?
C6 C7 1.394(5) . ?
C6 H6 0.9500 . ?
C7 O2 1.267(4) . ?
C7 C8 1.495(5) . ?
C8 C13 1.392(5) . ?
C8 C9 1.395(5) . ?
C9 C10 1.381(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(5) . ?
C12 C14 1.499(5) . ?
C13 H13 0.9500 . ?
C14 O3 1.273(4) . ?
C14 C15 1.389(5) . ?
C15 C16 1.404(5) . ?
C15 H15 0.9500 . ?
C16 O4 1.269(5) . ?
C16 C17 1.513(6) . ?
C17 C18 1.487(7) . ?
C17 C19 1.498(6) . ?
C17 C20 1.572(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21A C24A 1.513(13) . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A C24A 1.529(12) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A C24A 1.515(13) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A C25 1.553(12) . ?
C21B C24B 1.533(13) . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B C24B 1.527(13) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B C24B 1.522(13) . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B C25 1.570(12) . ?
C25 O5 1.264(6) . ?
C25 C26 1.375(7) . ?
C26 C27 1.395(6) . ?
C26 H26 0.9500 . ?
C27 O6 1.267(5) . ?
C27 C28 1.502(6) . ?
C28 C29 1.385(6) . ?
C28 C33 1.403(5) . ?
C29 C30 1.369(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(6) . ?
C32 C34 1.498(6) . ?
C33 H33 0.9500 . ?
C34 O7 1.258(5) . ?
C34 C35 1.394(6) . ?
C35 C36 1.419(7) . ?
C35 H35 0.9500 . ?
C36 O8 1.211(7) . ?
C36 C37B 1.530(13) . ?
C36 C37A 1.594(13) . ?
C37A C40A 1.467(13) . ?
C37A C39A 1.527(14) . ?
C37A C38A 1.566(14) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C37B C39B 1.466(14) . ?
C37B C38B 1.546(14) . ?
C37B C40B 1.549(14) . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C100 N1 1.340(5) . ?
C100 C101 1.361(7) . ?
C100 H100 0.9500 . ?
C101 C102 1.396(6) . ?
C101 H101 0.9500 . ?
C102 C103 1.390(6) . ?
C102 S1 1.764(5) . ?
C103 C104 1.376(6) . ?
C103 H103 0.9500 . ?
C104 N1 1.340(5) . ?
C104 H104 0.9500 . ?
C105 N2 1.327(6) . ?
C105 C106 1.375(7) . ?
C105 H105 0.9500 . ?
C106 C107 1.382(6) . ?
C106 H106 0.9500 . ?
C107 C108 1.388(6) . ?
C107 S1 1.773(4) . ?
C108 C109 1.372(6) . ?
C108 H108 0.9500 . ?
C109 N2 1.341(5) . ?
C109 H109 0.9500 . ?
O1T C1T 1.406(18) . ?
O1T C4T 1.57(2) . ?
C1T C2T 1.31(2) . ?
C1T H1T1 0.9900 . ?
C1T H1T2 0.9900 . ?
C2T C3T 1.54(2) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.50(2) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
O2T C7T 1.333(18) . ?
O2T C5T 1.447(15) . ?
C5T C8T 1.67(2) . ?
C5T H5T1 0.9900 . ?
C5T H5T2 0.9900 . ?
C6T C8T 1.485(16) . ?
C6T C7T 1.534(18) . ?
C6T H6T1 0.9900 . ?
C6T H6T2 0.9900 . ?
C7T H7T1 0.9900 . ?
C7T H7T2 0.9900 . ?
C8T H8T1 0.9900 . ?
C8T H8T2 0.9900 . ?
C9T C10T 1.35(3) . ?
C9T C12T 1.42(3) . ?
C9T H9T1 0.9900 . ?
C9T H9T2 0.9900 . ?
C10T O3T 1.37(2) . ?
C10T H10A 0.9900 . ?
C10T H10B 0.9900 . ?
O3T C11T 1.68(2) . ?
C11T C12T 1.61(4) . ?
C11T H11A 0.9900 . ?
C11T H11B 0.9900 . ?
C12T H12A 0.9900 . ?
C12T H12B 0.9900 . ?
O4T C14T 1.293(17) . ?
O4T C13T 1.416(14) . ?
C13T C15T 1.410(17) . ?
C13T H13A 0.9900 . ?
C13T H13B 0.9900 . ?
C14T C16T 1.47(3) . ?
C14T H14A 0.9900 . ?
C14T H14B 0.9900 . ?
C15T C16T 1.59(2) . ?
C15T H15A 0.9900 . ?
C15T H15B 0.9900 . ?
C16T H16A 0.9900 . ?
C16T H16B 0.9900 . ?
N1 Cu1 2.244(4) . ?
N2 Cu2 2.254(4) . ?
O1 Cu1 1.938(3) 2_556 ?
O2 Cu1 1.937(3) 2_556 ?
O3 Cu1 1.936(3) . ?
O4 Cu1 1.929(3) . ?
O5 Cu2 1.938(3) . ?
O6 Cu2 1.924(3) . ?
O7 Cu2 1.932(3) 2_565 ?
O8 Cu2 1.898(4) 2_565 ?
Cu1 O2 1.937(3) 2_556 ?
Cu1 O1 1.938(3) 2_556 ?
Cu2 O8 1.898(4) 2_565 ?
Cu2 O7 1.932(3) 2_565 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2B C4B C5 O1 -101.5(8) . . . . ?
C1B C4B C5 O1 133.7(7) . . . . ?
C3B C4B C5 O1 22.6(9) . . . . ?
C2B C4B C5 C6 79.5(9) . . . . ?
C1B C4B C5 C6 -45.4(10) . . . . ?
C3B C4B C5 C6 -156.5(6) . . . . ?
C2B C4B C5 C4A -12(8) . . . . ?
C1B C4B C5 C4A -137(9) . . . . ?
C3B C4B C5 C4A 112(8) . . . . ?
C1A C4A C5 O1 151.9(7) . . . . ?
C2A C4A C5 O1 -87.9(8) . . . . ?
C3A C4A C5 O1 20.5(9) . . . . ?
C1A C4A C5 C6 -34.1(10) . . . . ?
C2A C4A C5 C6 86.1(9) . . . . ?
C3A C4A C5 C6 -165.5(6) . . . . ?
C1A C4A C5 C4B 58(8) . . . . ?
C2A C4A C5 C4B 179(9) . . . . ?
C3A C4A C5 C4B -73(8) . . . . ?
O1 C5 C6 C7 -2.5(6) . . . . ?
C4B C5 C6 C7 176.4(6) . . . . ?
C4A C5 C6 C7 -176.0(6) . . . . ?
C5 C6 C7 O2 -5.3(6) . . . . ?
C5 C6 C7 C8 175.0(3) . . . . ?
O2 C7 C8 C13 -19.8(5) . . . . ?
C6 C7 C8 C13 159.8(3) . . . . ?
O2 C7 C8 C9 158.2(4) . . . . ?
C6 C7 C8 C9 -22.1(5) . . . . ?
C13 C8 C9 C10 -1.0(6) . . . . ?
C7 C8 C9 C10 -179.0(4) . . . . ?
C8 C9 C10 C11 0.1(7) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
C10 C11 C12 C14 -178.6(4) . . . . ?
C11 C12 C13 C8 -1.0(5) . . . . ?
C14 C12 C13 C8 177.8(3) . . . . ?
C9 C8 C13 C12 1.5(5) . . . . ?
C7 C8 C13 C12 179.6(3) . . . . ?
C13 C12 C14 O3 -8.9(5) . . . . ?
C11 C12 C14 O3 169.9(4) . . . . ?
C13 C12 C14 C15 171.6(3) . . . . ?
C11 C12 C14 C15 -9.6(6) . . . . ?
O3 C14 C15 C16 -0.3(7) . . . . ?
C12 C14 C15 C16 179.2(4) . . . . ?
C14 C15 C16 O4 -1.8(7) . . . . ?
C14 C15 C16 C17 175.7(4) . . . . ?
O4 C16 C17 C18 -177.4(4) . . . . ?
C15 C16 C17 C18 4.9(7) . . . . ?
O4 C16 C17 C19 -47.4(6) . . . . ?
C15 C16 C17 C19 134.9(5) . . . . ?
O4 C16 C17 C20 65.1(5) . . . . ?
C15 C16 C17 C20 -112.6(5) . . . . ?
C21A C24A C25 O5 -65.7(9) . . . . ?
C23A C24A C25 O5 171.7(8) . . . . ?
C22A C24A C25 O5 56.8(10) . . . . ?
C21A C24A C25 C26 122.0(8) . . . . ?
C23A C24A C25 C26 -0.6(12) . . . . ?
C22A C24A C25 C26 -115.5(9) . . . . ?
C21A C24A C25 C24B 46(2) . . . . ?
C23A C24A C25 C24B -77(2) . . . . ?
C22A C24A C25 C24B 168(3) . . . . ?
C23B C24B C25 O5 168.9(7) . . . . ?
C22B C24B C25 O5 46.5(10) . . . . ?
C21B C24B C25 O5 -69.9(10) . . . . ?
C23B C24B C25 C26 -21.4(11) . . . . ?
C22B C24B C25 C26 -143.8(8) . . . . ?
C21B C24B C25 C26 99.8(9) . . . . ?
C23B C24B C25 C24A 93(3) . . . . ?
C22B C24B C25 C24A -29(2) . . . . ?
C21B C24B C25 C24A -146(3) . . . . ?
O5 C25 C26 C27 2.5(9) . . . . ?
C24A C25 C26 C27 173.7(6) . . . . ?
C24B C25 C26 C27 -166.1(6) . . . . ?
C25 C26 C27 O6 -0.2(8) . . . . ?
C25 C26 C27 C28 179.5(5) . . . . ?
O6 C27 C28 C29 178.4(4) . . . . ?
C26 C27 C28 C29 -1.3(6) . . . . ?
O6 C27 C28 C33 -3.2(5) . . . . ?
C26 C27 C28 C33 177.2(4) . . . . ?
C33 C28 C29 C30 -0.6(7) . . . . ?
C27 C28 C29 C30 177.9(4) . . . . ?
C28 C29 C30 C31 1.2(8) . . . . ?
C29 C30 C31 C32 -0.9(7) . . . . ?
C30 C31 C32 C33 0.1(6) . . . . ?
C30 C31 C32 C34 -178.8(4) . . . . ?
C31 C32 C33 C28 0.6(6) . . . . ?
C34 C32 C33 C28 179.5(3) . . . . ?
C29 C28 C33 C32 -0.3(6) . . . . ?
C27 C28 C33 C32 -178.9(3) . . . . ?
C33 C32 C34 O7 -18.4(5) . . . . ?
C31 C32 C34 O7 160.5(4) . . . . ?
C33 C32 C34 C35 160.5(4) . . . . ?
C31 C32 C34 C35 -20.6(6) . . . . ?
O7 C34 C35 C36 -0.5(8) . . . . ?
C32 C34 C35 C36 -179.3(4) . . . . ?
C34 C35 C36 O8 -1.3(9) . . . . ?
C34 C35 C36 C37B -174.2(7) . . . . ?
C34 C35 C36 C37A 173.4(7) . . . . ?
O8 C36 C37A C40A 132.1(10) . . . . ?
C35 C36 C37A C40A -43.1(12) . . . . ?
C37B C36 C37A C40A -175(4) . . . . ?
O8 C36 C37A C39A -103.8(10) . . . . ?
C35 C36 C37A C39A 80.9(10) . . . . ?
C37B C36 C37A C39A -51(3) . . . . ?
O8 C36 C37A C38A 9.7(11) . . . . ?
C35 C36 C37A C38A -165.5(8) . . . . ?
C37B C36 C37A C38A 63(4) . . . . ?
O8 C36 C37B C39B -158.0(9) . . . . ?
C35 C36 C37B C39B 15.9(14) . . . . ?
C37A C36 C37B C39B 71(4) . . . . ?
O8 C36 C37B C38B -40.4(11) . . . . ?
C35 C36 C37B C38B 133.6(9) . . . . ?
C37A C36 C37B C38B -172(4) . . . . ?
O8 C36 C37B C40B 78.2(10) . . . . ?
C35 C36 C37B C40B -107.9(10) . . . . ?
C37A C36 C37B C40B -53(3) . . . . ?
N1 C100 C101 C102 0.5(7) . . . . ?
C100 C101 C102 C103 -1.8(6) . . . . ?
C100 C101 C102 S1 -179.1(3) . . . . ?
C101 C102 C103 C104 1.8(7) . . . . ?
S1 C102 C103 C104 179.0(3) . . . . ?
C102 C103 C104 N1 -0.6(7) . . . . ?
N2 C105 C106 C107 0.3(7) . . . . ?
C105 C106 C107 C108 -3.0(7) . . . . ?
C105 C106 C107 S1 178.5(3) . . . . ?
C106 C107 C108 C109 3.5(7) . . . . ?
S1 C107 C108 C109 -178.1(3) . . . . ?
C107 C108 C109 N2 -1.4(7) . . . . ?
C4T O1T C1T C2T 11(2) . . . . ?
O1T C1T C2T C3T -29(2) . . . . ?
C1T C2T C3T C4T 35.4(18) . . . . ?
C2T C3T C4T O1T -27.7(16) . . . . ?
C1T O1T C4T C3T 12.6(17) . . . . ?
C7T O2T C5T C8T 10.0(15) . . . . ?
C5T O2T C7T C6T 13.7(16) . . . . ?
C8T C6T C7T O2T -34.7(14) . . . . ?
C7T C6T C8T C5T 38.2(13) . . . . ?
O2T C5T C8T C6T -29.5(12) . . . . ?
C12T C9T C10T O3T -4(3) . . . . ?
C9T C10T O3T C11T 19(2) . . . . ?
C10T O3T C11T C12T -24(2) . . . . ?
C10T C9T C12T C11T -14(3) . . . . ?
O3T C11T C12T C9T 21(3) . . . . ?
C14T O4T C13T C15T -15.8(14) . . . . ?
C13T O4T C14T C16T 12.7(18) . . . . ?
O4T C13T C15T C16T 11.8(16) . . . . ?
O4T C14T C16T C15T -5(2) . . . . ?
C13T C15T C16T C14T -4.4(18) . . . . ?
C101 C100 N1 C104 0.8(6) . . . . ?
C101 C100 N1 Cu1 -175.6(3) . . . . ?
C103 C104 N1 C100 -0.7(6) . . . . ?
C103 C104 N1 Cu1 175.8(3) . . . . ?
C106 C105 N2 C109 1.8(7) . . . . ?
C106 C105 N2 Cu2 -173.9(4) . . . . ?
C108 C109 N2 C105 -1.2(7) . . . . ?
C108 C109 N2 Cu2 174.5(3) . . . . ?
C6 C5 O1 Cu1 17.2(6) . . . 2_556 ?
C4B C5 O1 Cu1 -161.8(5) . . . 2_556 ?
C4A C5 O1 Cu1 -168.9(5) . . . 2_556 ?
C6 C7 O2 Cu1 -2.5(6) . . . 2_556 ?
C8 C7 O2 Cu1 177.1(2) . . . 2_556 ?
C15 C14 O3 Cu1 -0.6(6) . . . . ?
C12 C14 O3 Cu1 179.9(2) . . . . ?
C15 C16 O4 Cu1 4.4(6) . . . . ?
C17 C16 O4 Cu1 -173.2(3) . . . . ?
C26 C25 O5 Cu2 -0.6(8) . . . . ?
C24A C25 O5 Cu2 -172.9(5) . . . . ?
C24B C25 O5 Cu2 168.4(5) . . . . ?
C26 C27 O6 Cu2 -3.7(6) . . . . ?
C28 C27 O6 Cu2 176.6(3) . . . . ?
C35 C34 O7 Cu2 1.1(6) . . . 2_565 ?
C32 C34 O7 Cu2 179.9(2) . . . 2_565 ?
C35 C36 O8 Cu2 2.3(8) . . . 2_565 ?
C37B C36 O8 Cu2 176.1(6) . . . 2_565 ?
C37A C36 O8 Cu2 -172.4(6) . . . 2_565 ?
C103 C102 S1 C107 27.6(4) . . . . ?
C101 C102 S1 C107 -155.2(4) . . . . ?
C106 C107 S1 C102 -127.9(4) . . . . ?
C108 C107 S1 C102 53.6(4) . . . . ?
C16 O4 Cu1 O3 -4.0(4) . . . . ?
C16 O4 Cu1 O1 162.3(4) . . . 2_556 ?
C16 O4 Cu1 N1 -99.6(4) . . . . ?
C14 O3 Cu1 O4 2.1(3) . . . . ?
C14 O3 Cu1 O2 -168.8(3) . . . 2_556 ?
C14 O3 Cu1 O1 -78.9(6) . . . 2_556 ?
C14 O3 Cu1 N1 97.6(3) . . . . ?
C100 N1 Cu1 O4 -113.3(3) . . . . ?
C104 N1 Cu1 O4 70.4(3) . . . . ?
C100 N1 Cu1 O3 154.3(3) . . . . ?
C104 N1 Cu1 O3 -21.9(3) . . . . ?
C100 N1 Cu1 O2 65.6(3) . . . 2_556 ?
C104 N1 Cu1 O2 -110.6(3) . . . 2_556 ?
C100 N1 Cu1 O1 -26.5(3) . . . 2_556 ?
C104 N1 Cu1 O1 157.3(3) . . . 2_556 ?
C27 O6 Cu2 O8 -75.0(7) . . . 2_565 ?
C27 O6 Cu2 O7 -171.2(3) . . . 2_565 ?
C27 O6 Cu2 O5 4.2(4) . . . . ?
C27 O6 Cu2 N2 96.2(3) . . . . ?
C25 O5 Cu2 O8 162.8(5) . . . 2_565 ?
C25 O5 Cu2 O6 -2.1(4) . . . . ?
C25 O5 Cu2 N2 -99.9(4) . . . . ?
C105 N2 Cu2 O8 -145.2(4) . . . 2_565 ?
C109 N2 Cu2 O8 39.3(4) . . . 2_565 ?
C105 N2 Cu2 O6 37.1(4) . . . . ?
C109 N2 Cu2 O6 -138.4(3) . . . . ?
C105 N2 Cu2 O7 -51.5(4) . . . 2_565 ?
C109 N2 Cu2 O7 133.0(3) . . . 2_565 ?
C105 N2 Cu2 O5 129.3(4) . . . . ?
C109 N2 Cu2 O5 -46.2(4) . . . . ?
