#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/29/7102973.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_7102973
loop_
_publ_author_name
'Mough, Scott T'
'Holman, K Travis'
_publ_section_title
;
 A soft coordination polymer derived from container molecule ligands.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1407
_journal_page_last               1409
_journal_paper_doi               10.1039/b715339b
_journal_year                    2008
_chemical_formula_moiety
'(Cu 2+)1.5, (C75 H63 O18 3-), 3(C5 H5 N), 2(C3 H7 N O), 5(C H4 O)'
_chemical_formula_sum            'C101 H112 Cu1.5 N5 O25'
_chemical_formula_weight         1891.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 102.582(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   52.867(10)
_cell_length_b                   16.102(3)
_cell_length_c                   23.170(4)
_cell_measurement_reflns_used    5479
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.96
_cell_measurement_theta_min      2.30
_cell_volume                     19250(6)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'XSEED, L. Barbour; http://www.xseed.com'
_computing_publication_material  SHELXL-97-2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART 1k CCD'
_diffrn_measurement_method       '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  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0978
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49632
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_T_max  0.9295
_exptl_absorpt_correction_T_min  0.5374
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7972
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1068
_refine_ls_number_reflns         16928
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0701
_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)+(0.1118P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1779
_refine_ls_wR_factor_ref         0.1986
_reflns_number_gt                8710
_reflns_number_total             16928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715339b.txt
_cod_data_source_block           05159s2
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C101 H112 Cu1.50 N5 O25'
_cod_database_code               7102973
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.280921(11) 0.41607(4) -0.15969(3) 0.0514(2) Uani 1 1 d . . .
O1 O 0.21778(6) 0.51491(18) 0.04625(12) 0.0437(8) Uani 1 1 d . . .
C1 C 0.21986(8) 0.8223(3) 0.05181(18) 0.0353(10) Uani 1 1 d . . .
H1A H 0.2219 0.8664 0.0823 0.042 Uiso 1 1 calc R . .
H1B H 0.2364 0.8189 0.0384 0.042 Uiso 1 1 calc R . .
Cu2 Cu 0.0000 0.83513(5) 0.2500 0.0420(2) Uani 1 2 d S . .
O2 O 0.20080(5) 0.50617(18) 0.14439(12) 0.0424(7) Uani 1 1 d . . .
C2 C 0.21553(7) 0.7396(3) 0.08068(17) 0.0325(10) Uani 1 1 d . B .
O3 O 0.20737(7) 0.1912(2) 0.17950(15) 0.0558(9) Uani 1 1 d . . .
C3 C 0.21923(7) 0.6657(3) 0.05190(17) 0.0327(10) Uani 1 1 d . . .
H3 H 0.2249 0.6691 0.0158 0.039 Uiso 1 1 calc R B .
O4 O 0.16969(8) 0.1359(2) 0.14073(18) 0.0804(12) Uani 1 1 d . . .
C4 C 0.21505(7) 0.5892(3) 0.07302(18) 0.0336(10) Uani 1 1 d . B .
O5 O 0.09037(6) 0.4186(2) 0.17680(14) 0.0495(8) Uani 1 1 d . . .
C5 C 0.20664(7) 0.5841(3) 0.12649(18) 0.0346(10) Uani 1 1 d . B .
O6 O 0.06171(17) 0.5523(5) 0.1451(4) 0.053(2) Uani 0.70 1 d P A 1
C6 C 0.20394(7) 0.6560(3) 0.15629(18) 0.0355(10) Uani 1 1 d . . .
H6 H 0.1995 0.6521 0.1938 0.043 Uiso 1 1 calc R D .
O7 O 0.11257(7) 0.7225(2) 0.18949(18) 0.0731(11) Uani 1 1 d . . .
C7 C 0.20739(7) 0.7350(3) 0.13381(18) 0.0345(10) Uani 1 1 d . B .
O8 O 0.08959(6) 0.7969(2) 0.09484(15) 0.0612(10) Uani 1 1 d . D .
C8 C 0.21706(11) 0.5182(3) -0.0158(2) 0.0599(14) Uani 1 1 d . B 10
H8A H 0.2030 0.5550 -0.0352 0.090 Uiso 1 1 calc R B 10
H8B H 0.2141 0.4623 -0.0327 0.090 Uiso 1 1 calc R B 10
H8C H 0.2336 0.5395 -0.0221 0.090 Uiso 1 1 calc R B 10
O9 O 0.00962(6) 0.83665(19) 0.17263(13) 0.0442(8) Uani 1 1 d . C 1
C9 C 0.18504(8) 0.5050(3) 0.18746(19) 0.0420(11) Uani 1 1 d . D 11
H9A H 0.1722 0.5505 0.1794 0.050 Uiso 1 1 calc R D 11
H9B H 0.1960 0.5135 0.2275 0.050 Uiso 1 1 calc R D 11
O10 O -0.02751(6) 0.7918(2) 0.11614(14) 0.0581(9) Uani 1 1 d . C 2
C10 C 0.17134(8) 0.4228(3) 0.18483(18) 0.0372(10) Uani 1 1 d . . .
O11 O 0.00650(5) 0.72170(18) -0.13055(12) 0.0408(7) Uani 1 1 d . D .
C11 C 0.14548(8) 0.4208(3) 0.18818(18) 0.0384(10) Uani 1 1 d . D .
H11 H 0.1368 0.4717 0.1915 0.046 Uiso 1 1 calc R . .
O12 O 0.03305(18) 0.6979(6) -0.2118(4) 0.034(2) Uani 0.50 1 d PU D 2
C12 C 0.13202(8) 0.3474(3) 0.18687(18) 0.0399(11) Uani 1 1 d . . .
O13 O 0.14510(7) 0.9269(2) -0.14933(15) 0.0672(10) Uani 1 1 d . . .
C13 C 0.14420(9) 0.2741(3) 0.17820(18) 0.0422(11) Uani 1 1 d . D .
H13 H 0.1348 0.2234 0.1743 0.051 Uiso 1 1 calc R . .
O14 O 0.18795(6) 0.84279(18) -0.16399(13) 0.0483(8) Uani 1 1 d . F .
C14 C 0.17010(8) 0.2739(3) 0.17516(18) 0.0389(11) Uani 1 1 d . . .
O15 O 0.26259(6) 0.51803(18) -0.14740(14) 0.0473(8) Uani 1 1 d . F .
C15 C 0.18369(8) 0.3486(3) 0.18046(18) 0.0412(11) Uani 1 1 d . D .
H15 H 0.2017 0.3484 0.1811 0.049 Uiso 1 1 calc R . .
O16 O 0.23309(6) 0.42426(19) -0.18426(15) 0.0541(9) Uani 1 1 d . . .
C16 C 0.18282(11) 0.1947(3) 0.1649(2) 0.0470(12) Uani 1 1 d . D .
C17 C 0.10492(8) 0.3453(3) 0.1973(2) 0.0484(12) Uani 1 1 d . D .
H17A H 0.0957 0.2963 0.1769 0.058 Uiso 1 1 calc R . .
H17B H 0.1058 0.3387 0.2402 0.058 Uiso 1 1 calc R . .
O18 O 0.16448(5) 0.4037(2) -0.01803(13) 0.0519(9) Uani 1 1 d . . .
C18 C 0.07775(8) 0.4215(3) 0.11809(19) 0.0401(11) Uani 1 1 d . A .
C19 C 0.08101(8) 0.3657(3) 0.0750(2) 0.0425(11) Uani 1 1 d . . .
H19 H 0.0934 0.3224 0.0852 0.051 Uiso 1 1 calc R . .
C20 C 0.06641(7) 0.3711(3) 0.0160(2) 0.0369(10) Uani 1 1 d . . .
C21 C 0.04727(8) 0.4308(3) 0.0029(2) 0.0410(11) Uani 1 1 d . . .
C22 C 0.04552(8) 0.4896(3) 0.0463(2) 0.0473(12) Uani 1 1 d . A .
H22 H 0.0332 0.5330 0.0365 0.057 Uiso 1 1 calc R . .
C23 C 0.06071(9) 0.4877(3) 0.1022(2) 0.0482(12) Uani 1 1 d . . .
C24 C 0.05574(18) 0.6325(5) 0.1237(4) 0.070(2) Uani 0.70 1 d P A 1
H24A H 0.0611 0.6726 0.1559 0.105 Uiso 0.70 1 calc PR A 1
H24B H 0.0370 0.6371 0.1080 0.105 Uiso 0.70 1 calc PR A 1
H24C H 0.0649 0.6443 0.0921 0.105 Uiso 0.70 1 calc PR A 1
C25 C 0.02761(8) 0.4362(3) -0.0558(2) 0.0441(12) Uani 1 1 d . D .
H25A H 0.0282 0.3835 -0.0775 0.053 Uiso 1 1 calc R . .
H25B H 0.0101 0.4409 -0.0473 0.053 Uiso 1 1 calc R . .
C26 C 0.19905(8) 0.8088(3) 0.16650(18) 0.0389(11) Uani 1 1 d . . .
H26A H 0.2042 0.7997 0.2097 0.047 Uiso 1 1 calc R D .
H26B H 0.2076 0.8601 0.1568 0.047 Uiso 1 1 calc R . .
C27 C 0.16969(8) 0.8174(3) 0.14751(19) 0.0394(11) Uani 1 1 d . D .
C28 C 0.15490(9) 0.7708(3) 0.1788(2) 0.0429(11) Uani 1 1 d . . .
H28 H 0.1633 0.7418 0.2133 0.051 Uiso 1 1 calc R D .
C29 C 0.12848(9) 0.7658(3) 0.1609(2) 0.0523(13) Uani 1 1 d . D .
C30 C 0.11610(9) 0.8079(3) 0.1098(2) 0.0490(12) Uani 1 1 d . . .
C31 C 0.13059(8) 0.8560(3) 0.0797(2) 0.0461(12) Uani 1 1 d . D .
H31 H 0.1221 0.8857 0.0456 0.055 Uiso 1 1 calc R . .
C32 C 0.15763(8) 0.8620(3) 0.0983(2) 0.0403(11) Uani 1 1 d . . .
C33 C 0.12499(13) 0.6757(5) 0.2412(4) 0.123(3) Uani 1 1 d . E 1
H33A H 0.1354 0.6309 0.2294 0.184 Uiso 1 1 calc R E 1
H33B H 0.1118 0.6519 0.2601 0.184 Uiso 1 1 calc R E 1
H33C H 0.1363 0.7125 0.2692 0.184 Uiso 1 1 calc R E 1
C34 C 0.07591(9) 0.8335(4) 0.0416(2) 0.0584(14) Uani 1 1 d . . .
H34A H 0.0827 0.8126 0.0077 0.070 Uiso 1 1 calc R D .
H34B H 0.0780 0.8946 0.0435 0.070 Uiso 1 1 calc R . .
C35 C 0.04762(8) 0.8105(3) 0.0341(2) 0.0446(11) Uani 1 1 d . D .
C36 C 0.03374(8) 0.7806(3) -0.0194(2) 0.0461(12) Uani 1 1 d . . .
H36 H 0.0422 0.7731 -0.0511 0.055 Uiso 1 1 calc R D .
C37 C 0.00761(8) 0.7613(2) -0.02760(18) 0.0333(10) Uani 1 1 d . D .
C38 C -0.00464(8) 0.7717(2) 0.01919(18) 0.0335(10) Uani 1 1 d . . .
H38 H -0.0226 0.7596 0.0139 0.040 Uiso 1 1 calc R D .
C39 C 0.00925(8) 0.7999(2) 0.07406(18) 0.0334(10) Uani 1 1 d . C .
C40 C 0.03539(8) 0.8193(3) 0.08076(19) 0.0404(11) Uani 1 1 d . . .
H40 H 0.0449 0.8388 0.1178 0.048 Uiso 1 1 calc R D .
C41 C -0.00432(9) 0.8101(3) 0.12405(19) 0.0358(10) Uani 1 1 d . . .
C42 C -0.00842(8) 0.7360(3) -0.08759(17) 0.0398(11) Uani 1 1 d . . .
H42A H -0.0181 0.6847 -0.0829 0.048 Uiso 1 1 calc R D .
H42B H -0.0212 0.7802 -0.1021 0.048 Uiso 1 1 calc R . .
C43 C 0.01969(8) 0.6471(3) -0.12896(18) 0.0364(10) Uani 1 1 d . . .
C44 C 0.01828(8) 0.5816(3) -0.09248(19) 0.0391(11) Uani 1 1 d . D .
H44 H 0.0081 0.5869 -0.0636 0.047 Uiso 1 1 calc R . .
C45 C 0.03125(8) 0.5072(3) -0.09608(19) 0.0383(11) Uani 1 1 d . . .
C46 C 0.04674(7) 0.4999(3) -0.13739(18) 0.0371(11) Uani 1 1 d . D .
C47 C 0.04867(8) 0.5683(3) -0.17333(18) 0.0415(11) Uani 1 1 d . . .
H47 H 0.0594 0.5639 -0.2011 0.050 Uiso 1 1 calc R D .
C48 C 0.03577(8) 0.6411(3) -0.17023(19) 0.0422(11) Uani 1 1 d . D .
C49 C 0.0462(3) 0.6912(11) -0.2582(6) 0.063(5) Uani 0.50 1 d P D 2
H49A H 0.0647 0.6833 -0.2419 0.095 Uiso 0.50 1 calc PR D 2
H49B H 0.0436 0.7421 -0.2820 0.095 Uiso 0.50 1 calc PR D 2
H49C H 0.0394 0.6436 -0.2832 0.095 Uiso 0.50 1 calc PR D 2
C50 C 0.06030(8) 0.4200(3) -0.1469(2) 0.0449(11) Uani 1 1 d . . .
H50A H 0.0613 0.4166 -0.1889 0.054 Uiso 1 1 calc R D .
H50B H 0.0496 0.3726 -0.1387 0.054 Uiso 1 1 calc R . .
C51 C 0.17198(9) 0.9207(3) 0.0654(2) 0.0433(11) Uani 1 1 d . D .
H51A H 0.1890 0.9334 0.0917 0.052 Uiso 1 1 calc R . .
H51B H 0.1621 0.9734 0.0589 0.052 Uiso 1 1 calc R . .
C52 C 0.17690(8) 0.8921(3) 0.0059(2) 0.0403(11) Uani 1 1 d . . .
C53 C 0.15893(9) 0.9147(3) -0.0456(2) 0.0480(12) Uani 1 1 d . D .
H53 H 0.1437 0.9436 -0.0420 0.058 Uiso 1 1 calc R . .
C54 C 0.16258(9) 0.8966(3) -0.1007(2) 0.0477(12) Uani 1 1 d . D .
C55 C 0.18471(9) 0.8545(3) -0.10706(19) 0.0411(11) Uani 1 1 d . . .
C56 C 0.20198(8) 0.8296(2) -0.05656(18) 0.0346(10) Uani 1 1 d . D .
H56 H 0.2168 0.7986 -0.0606 0.042 Uiso 1 1 calc R . .
C57 C 0.19881(7) 0.8480(2) 0.00024(18) 0.0326(10) Uani 1 1 d . D .
C59 C 0.20837(9) 0.7906(3) -0.17291(19) 0.0436(11) Uani 1 1 d . . .
H59A H 0.2244 0.8061 -0.1442 0.052 Uiso 1 1 calc R F .
H59B H 0.2113 0.8007 -0.2131 0.052 Uiso 1 1 calc R . .
C60 C 0.20331(9) 0.6998(3) -0.16637(17) 0.0378(10) Uani 1 1 d . F .
C61 C 0.17867(9) 0.6702(3) -0.16361(18) 0.0405(11) Uani 1 1 d . . .
H61 H 0.1651 0.7086 -0.1631 0.049 Uiso 1 1 calc R F .
C62 C 0.17387(8) 0.5868(3) -0.16165(19) 0.0398(11) Uani 1 1 d . F .
C63 C 0.19350(8) 0.5307(3) -0.16284(19) 0.0420(11) Uani 1 1 d . . .
H63 H 0.1901 0.4728 -0.1624 0.050 Uiso 1 1 calc R F .
C64 C 0.21819(8) 0.5584(3) -0.16470(18) 0.0361(10) Uani 1 1 d . F .
C65 C 0.22288(8) 0.6433(2) -0.16579(17) 0.0347(10) Uani 1 1 d . . .
H65 H 0.2398 0.6626 -0.1662 0.042 Uiso 1 1 calc R F .
C66 C 0.23896(9) 0.4956(3) -0.16556(19) 0.0388(11) Uani 1 1 d . F .
O67 O 0.15269(6) 0.4984(2) -0.10811(14) 0.0565(9) Uani 1 1 d . F .
C67 C 0.14786(9) 0.5535(3) -0.1566(2) 0.0501(12) Uani 1 1 d . . .
H67A H 0.1364 0.5992 -0.1498 0.060 Uiso 1 1 calc R F .
H67B H 0.1395 0.5239 -0.1933 0.060 Uiso 1 1 calc R . .
C68 C 0.13246(8) 0.4534(3) -0.09552(19) 0.0430(11) Uani 1 1 d . . .
C69 C 0.10713(8) 0.4552(3) -0.12646(19) 0.0422(11) Uani 1 1 d . D .
H69 H 0.1028 0.4879 -0.1614 0.051 Uiso 1 1 calc R . .
C70 C 0.08747(8) 0.4111(3) -0.10860(19) 0.0378(10) Uani 1 1 d . D .
C71 C 0.09378(8) 0.3627(2) -0.0578(2) 0.0361(10) Uani 1 1 d . . .
C72 C 0.11975(8) 0.3591(3) -0.02733(19) 0.0358(10) Uani 1 1 d . D .
H72 H 0.1242 0.3251 0.0069 0.043 Uiso 1 1 calc R . .
C25S C 0.13904(8) 0.4029(3) -0.04512(19) 0.0396(11) Uani 1 1 d . D .
C74 C 0.17095(10) 0.3661(3) 0.0381(2) 0.0657(15) Uani 1 1 d . . .
H74A H 0.1593 0.3866 0.0626 0.098 Uiso 1 1 calc R . .
H74B H 0.1889 0.3798 0.0570 0.098 Uiso 1 1 calc R . .
H74C H 0.1691 0.3057 0.0337 0.098 Uiso 1 1 calc R . .
C75 C 0.07394(8) 0.3174(3) -0.0306(2) 0.0426(11) Uani 1 1 d . D .
H75A H 0.0584 0.3042 -0.0616 0.051 Uiso 1 1 calc R . .
H75B H 0.0814 0.2645 -0.0127 0.051 Uiso 1 1 calc R . .
O6A O 0.0541(4) 0.5258(13) 0.1419(11) 0.056(6) Uani 0.30 1 d PU A 2
O12A O 0.0388(2) 0.7206(6) -0.1980(4) 0.041(3) Uani 0.50 1 d PU D 1
C24A C 0.0721(4) 0.5944(14) 0.1570(9) 0.043(5) Uani 0.30 1 d P A 2
H24D H 0.0873 0.5761 0.1864 0.064 Uiso 0.30 1 calc PR A 2
H24E H 0.0636 0.6401 0.1734 0.064 Uiso 0.30 1 calc PR A 2
H24F H 0.0775 0.6136 0.1214 0.064 Uiso 0.30 1 calc PR A 2
C49A C 0.0569(3) 0.7197(11) -0.2349(7) 0.058(4) Uani 0.50 1 d P D 1
H49D H 0.0744 0.7105 -0.2108 0.087 Uiso 0.50 1 calc PR D 1
H49E H 0.0564 0.7730 -0.2555 0.087 Uiso 0.50 1 calc PR D 1
H49F H 0.0526 0.6749 -0.2640 0.087 Uiso 0.50 1 calc PR D 1
C58A C 0.13225(17) 0.8629(6) -0.1906(4) 0.149(4) Uani 1 1 d . F 2
H58A H 0.1442 0.8428 -0.2143 0.223 Uiso 1 1 calc R F 2
H58B H 0.1169 0.8866 -0.2167 0.223 Uiso 1 1 calc R F 2
H58C H 0.1271 0.8166 -0.1682 0.223 Uiso 1 1 calc R F 2
N7S N 0.28759(8) 0.4689(2) -0.23250(17) 0.0491(10) Uani 1 1 d . G -1
C8S C 0.31082(11) 0.5030(3) -0.2330(3) 0.0592(14) Uani 1 1 d . . .
H8S H 0.3242 0.4971 -0.1986 0.071 Uiso 1 1 calc R G .
C9S C 0.31631(15) 0.5457(4) -0.2797(3) 0.089(2) Uani 1 1 d . G .
H9S H 0.3331 0.5678 -0.2788 0.106 Uiso 1 1 calc R . .
C10S C 0.2969(2) 0.5545(5) -0.3266(4) 0.133(3) Uani 1 1 d . . .
H10S H 0.2998 0.5844 -0.3599 0.160 Uiso 1 1 calc R G .
C11S C 0.27237(17) 0.5210(6) -0.3283(3) 0.124(3) Uani 1 1 d . G .
H11S H 0.2587 0.5276 -0.3622 0.149 Uiso 1 1 calc R . .
C12S C 0.26865(12) 0.4790(4) -0.2801(2) 0.0692(16) Uani 1 1 d . . .
H12S H 0.2521 0.4562 -0.2804 0.083 Uiso 1 1 calc R G .
N13S N 0.27427(18) 0.3657(6) -0.0857(4) 0.044(3) Uiso 0.40 1 d PG G 1
C18S C 0.2734(2) 0.4171(6) -0.0380(5) 0.080(5) Uiso 0.40 1 d PG G 1
H18S H 0.2776 0.4743 -0.0395 0.097 Uiso 0.40 1 calc PR G 1
C17S C 0.2663(3) 0.3849(11) 0.0119(4) 0.201(13) Uiso 0.40 1 d PG G 1
H17S H 0.2657 0.4200 0.0445 0.241 Uiso 0.40 1 calc PR G 1
C16S C 0.2602(4) 0.3012(12) 0.0141(6) 0.184(11) Uiso 0.40 1 d PG G 1
H16S H 0.2553 0.2791 0.0482 0.221 Uiso 0.40 1 calc PR G 1
C15S C 0.2611(3) 0.2497(7) -0.0336(8) 0.175(10) Uiso 0.40 1 d PG G 1
H15S H 0.2568 0.1925 -0.0321 0.210 Uiso 0.40 1 calc PR G 1
C14S C 0.2681(2) 0.2820(6) -0.0835(5) 0.101(6) Uiso 0.40 1 d PG G 1
H14S H 0.2687 0.2468 -0.1161 0.121 Uiso 0.40 1 calc PR G 1
N19S N 0.28426(15) 0.3853(5) -0.0760(3) 0.086(3) Uiso 0.60 1 d PG G 2
C24S C 0.28298(15) 0.4444(4) -0.0331(3) 0.073(3) Uiso 0.60 1 d PG G 2
H24S H 0.2834 0.5019 -0.0422 0.087 Uiso 0.60 1 calc PR G 2
C23S C 0.28112(17) 0.4195(5) 0.0233(3) 0.114(4) Uiso 0.60 1 d PG G 2
H23S H 0.2802 0.4600 0.0527 0.136 Uiso 0.60 1 calc PR G 2
C22S C 0.28055(19) 0.3355(6) 0.0367(3) 0.121(4) Uiso 0.60 1 d PG G 2
H22S H 0.2793 0.3185 0.0752 0.145 Uiso 0.60 1 calc PR G 2
C21S C 0.28183(19) 0.2764(4) -0.0063(4) 0.134(5) Uiso 0.60 1 d PG G 2
H21S H 0.2814 0.2190 0.0029 0.161 Uiso 0.60 1 calc PR G 2
C20S C 0.28369(17) 0.3013(4) -0.0626(4) 0.112(4) Uiso 0.60 1 d PG G 2
H20S H 0.2846 0.2608 -0.0920 0.135 Uiso 0.60 1 calc PR G 2
N25S N 0.0000 0.9598(3) 0.2500 0.0426(13) Uani 0.50 2 d SP . 1
C26S C 0.0128(3) 0.9964(10) 0.2186(6) 0.056(4) Uani 0.35 1 d P H 1
H26S H 0.0222 0.9650 0.1955 0.067 Uiso 0.35 1 calc PR H 1
C27S C 0.0135(3) 1.0862(9) 0.2167(7) 0.065(4) Uani 0.35 1 d P H 1
H27S H 0.0233 1.1131 0.1924 0.078 Uiso 0.35 1 calc PR H 1
C28S C 0.0000 1.1330(5) 0.2500 0.069(2) Uani 0.50 2 d SP . 1
H28S H 0.0000 1.1920 0.2500 0.082 Uiso 0.50 2 calc SPR . 1
N29S N 0.0000 0.9598(3) 0.2500 0.0426(13) Uani 0.50 2 d SP . 2
C30S C 0.01273(17) 1.0059(5) 0.2961(4) 0.057(2) Uani 0.65 1 d P I 2
H30S H 0.0219 0.9777 0.3303 0.069 Uiso 0.65 1 calc PR I 2
C31S C 0.01314(18) 1.0947(5) 0.2961(4) 0.070(2) Uani 0.65 1 d P I 2
H31S H 0.0228 1.1248 0.3290 0.083 Uiso 0.65 1 calc PR I 2
C32S C 0.0000 1.1330(5) 0.2500 0.069(2) Uani 0.50 2 d SP . 2
H32S H 0.0000 1.1920 0.2500 0.082 Uiso 0.50 2 calc SPR . 2
N33S N 0.0000 0.7077(3) 0.2500 0.0399(13) Uani 1 2 d S . .
C34S C 0.01365(9) 0.6643(3) 0.2191(2) 0.0483(12) Uani 1 1 d . . .
H34S H 0.0238 0.6940 0.1967 0.058 Uiso 1 1 calc R C .
C35S C 0.01416(9) 0.5789(3) 0.2172(2) 0.0495(12) Uani 1 1 d . C .
H35S H 0.0241 0.5506 0.1937 0.059 Uiso 1 1 calc R . .
C36S C 0.0000 0.5361(4) 0.2500 0.0494(18) Uani 1 2 d S . .
H36S H 0.0000 0.4771 0.2500 0.059 Uiso 1 2 calc SR C .
O37S O 0.04803(8) 0.8404(2) 0.29331(18) 0.0791(11) Uani 1 1 d . J -1
H37S H 0.0417 0.8161 0.3189 0.095 Uiso 1 1 calc R J -1
C38S C 0.06842(13) 0.7928(4) 0.2810(3) 0.099(2) Uani 1 1 d . . .
H38A H 0.0661 0.7346 0.2912 0.148 Uiso 1 1 calc R J .
H39A H 0.0849 0.8134 0.3045 0.148 Uiso 1 1 calc R . .
H40A H 0.0685 0.7971 0.2389 0.148 Uiso 1 1 calc 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'
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
O3 Cu1 O15 169.24(14) 7 . ?
O3 Cu1 N19S 92.5(2) 7 . ?
O15 Cu1 N19S 90.5(2) . . ?
O3 Cu1 N7S 93.21(14) 7 . ?
O15 Cu1 N7S 87.10(14) . . ?
N19S Cu1 N7S 161.4(3) . . ?
O3 Cu1 N13S 88.0(3) 7 . ?
O15 Cu1 N13S 91.8(3) . . ?
N19S Cu1 N13S 17.8(3) . . ?
N7S Cu1 N13S 178.7(3) . . ?
O3 Cu1 C66 139.69(15) 7 . ?
O15 Cu1 C66 29.66(12) . . ?
N19S Cu1 C66 94.0(2) . . ?
N7S Cu1 C66 93.05(15) . . ?
N13S Cu1 C66 86.3(3) . . ?
C4 O1 C8 116.2(3) . . ?
C57 C1 C2 115.6(3) . . ?
C57 C1 H1A 108.4 . . ?
C2 C1 H1A 108.4 . . ?
C57 C1 H1B 108.4 . . ?
C2 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
O9 Cu2 O9 178.58(18) . 2 ?
O9 Cu2 N25S 89.29(9) . . ?
O9 Cu2 N25S 89.29(9) 2 . ?
O9 Cu2 N33S 90.71(9) . . ?
O9 Cu2 N33S 90.71(9) 2 . ?
N25S Cu2 N33S 180.000(1) . . ?
C5 O2 C9 115.1(3) . . ?
C7 C2 C3 118.6(4) . . ?
C7 C2 C1 122.5(4) . . ?
C3 C2 C1 118.9(3) . . ?
C16 O3 Cu1 109.9(3) . 7 ?
C4 C3 C2 123.2(4) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C3 C4 O1 125.9(4) . . ?
C3 C4 C5 118.5(4) . . ?
O1 C4 C5 115.6(4) . . ?
C18 O5 C17 117.7(4) . . ?
C6 C5 O2 124.3(4) . . ?
C6 C5 C4 118.7(4) . . ?
O2 C5 C4 117.0(4) . . ?
C24 O6 C23 117.1(7) . . ?
C5 C6 C7 122.9(4) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 H6 118.6 . . ?
C29 O7 C33 116.8(4) . . ?
C2 C7 C6 117.9(4) . . ?
C2 C7 C26 125.2(4) . . ?
C6 C7 C26 116.6(3) . . ?
C30 O8 C34 117.6(4) . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
C41 O9 Cu2 125.8(3) . . ?
O2 C9 C10 109.4(3) . . ?
O2 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
O2 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C15 C10 C11 118.4(4) . . ?
C15 C10 C9 122.3(4) . . ?
C11 C10 C9 119.3(4) . . ?
C43 O11 C42 118.4(3) . . ?
C12 C11 C10 121.9(4) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C48 O12 C49 121.0(10) . . ?
C11 C12 C13 118.8(4) . . ?
C11 C12 C17 121.4(4) . . ?
C13 C12 C17 119.7(4) . . ?
C54 O13 C58A 114.6(5) . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C55 O14 C59 118.5(3) . . ?
C13 C14 C15 119.3(4) . . ?
C13 C14 C16 119.8(4) . . ?
C15 C14 C16 120.9(4) . . ?
C66 O15 Cu1 101.2(3) . . ?
C10 C15 C14 120.8(4) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
O4 C16 O3 121.8(5) . . ?
O4 C16 C14 120.2(5) . . ?
O3 C16 C14 117.9(4) . . ?
O5 C17 C12 112.9(4) . . ?
O5 C17 H17A 109.0 . . ?
C12 C17 H17A 109.0 . . ?
O5 C17 H17B 109.0 . . ?
C12 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C25S O18 C74 116.2(3) . . ?
O5 C18 C19 125.5(4) . . ?
O5 C18 C23 115.6(4) . . ?
C19 C18 C23 118.9(4) . . ?
C18 C19 C20 121.9(4) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C21 C20 C19 118.3(4) . . ?
C21 C20 C75 122.6(4) . . ?
C19 C20 C75 118.8(4) . . ?
C20 C21 C22 118.2(4) . . ?
C20 C21 C25 124.2(4) . . ?
C22 C21 C25 117.7(4) . . ?
C23 C22 C21 123.3(4) . . ?
C23 C22 H22 118.3 . . ?
C21 C22 H22 118.3 . . ?
O6A C23 C22 119.8(12) . . ?
O6A C23 C18 117.5(12) . . ?
C22 C23 C18 118.7(5) . . ?
C22 C23 O6 124.5(5) . . ?
C18 C23 O6 116.7(5) . . ?
C45 C25 C21 116.0(4) . . ?
C45 C25 H25A 108.3 . . ?
C21 C25 H25A 108.3 . . ?
C45 C25 H25B 108.3 . . ?
C21 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C27 C26 C7 108.3(3) . . ?
C27 C26 H26A 110.0 . . ?
C7 C26 H26A 110.0 . . ?
C27 C26 H26B 110.0 . . ?
C7 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
C32 C27 C28 119.9(4) . . ?
C32 C27 C26 122.9(4) . . ?
C28 C27 C26 116.9(4) . . ?
C29 C28 C27 121.6(4) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 O7 125.2(5) . . ?
C28 C29 C30 119.1(4) . . ?
O7 C29 C30 115.7(4) . . ?
C31 C30 O8 126.2(4) . . ?
C31 C30 C29 119.4(4) . . ?
O8 C30 C29 114.4(4) . . ?
C30 C31 C32 121.6(4) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C27 C32 C31 118.3(4) . . ?
C27 C32 C51 123.2(4) . . ?
C31 C32 C51 118.5(4) . . ?
O7 C33 H33A 109.5 . . ?
O7 C33 H33B 109.5 . . ?
O7 C33 H33C 109.5 . . ?
O8 C34 C35 107.7(4) . . ?
O8 C34 H34A 110.2 . . ?
C35 C34 H34A 110.2 . . ?
O8 C34 H34B 110.2 . . ?
C35 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
C36 C35 C40 119.3(4) . . ?
C36 C35 C34 120.5(4) . . ?
C40 C35 C34 120.2(4) . . ?
C35 C36 C37 121.3(4) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C38 119.0(4) . . ?
C36 C37 C42 121.7(4) . . ?
C38 C37 C42 119.0(4) . . ?
C37 C38 C39 120.5(4) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 119.1(4) . . ?
C40 C39 C41 121.3(4) . . ?
C38 C39 C41 119.6(4) . . ?
C35 C40 C39 120.8(4) . . ?
C35 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
O10 C41 O9 125.0(4) . . ?
O10 C41 C39 119.1(4) . . ?
O9 C41 C39 115.9(4) . . ?
O11 C42 C37 113.7(3) . . ?
O11 C42 H42A 108.8 . . ?
C37 C42 H42A 108.8 . . ?
O11 C42 H42B 108.8 . . ?
C37 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C44 C43 O11 126.3(4) . . ?
C44 C43 C48 119.2(4) . . ?
O11 C43 C48 114.4(4) . . ?
C43 C44 C45 122.3(4) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 H44 118.9 . . ?
C44 C45 C46 119.0(4) . . ?
C44 C45 C25 118.8(4) . . ?
C46 C45 C25 122.1(4) . . ?
C45 C46 C47 118.2(4) . . ?
C45 C46 C50 122.7(4) . . ?
C47 C46 C50 119.0(4) . . ?
C48 C47 C46 122.9(4) . . ?
C48 C47 H47 118.6 . . ?
C46 C47 H47 118.6 . . ?
O12 C48 C47 122.4(6) . . ?
O12 C48 C43 117.6(6) . . ?
C47 C48 C43 118.3(4) . . ?
C47 C48 O12A 128.8(5) . . ?
C43 C48 O12A 112.3(5) . . ?
O12 C49 H49A 109.5 . . ?
O12 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O12 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 C70 114.4(3) . . ?
C46 C50 H50A 108.7 . . ?
C70 C50 H50A 108.7 . . ?
C46 C50 H50B 108.7 . . ?
C70 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
C32 C51 C52 117.8(4) . . ?
C32 C51 H51A 107.8 . . ?
C52 C51 H51A 107.8 . . ?
C32 C51 H51B 107.8 . . ?
C52 C51 H51B 107.8 . . ?
H51A C51 H51B 107.2 . . ?
C57 C52 C53 118.5(4) . . ?
C57 C52 C51 123.2(4) . . ?
C53 C52 C51 118.2(4) . . ?
C54 C53 C52 122.3(4) . . ?
C54 C53 H53 118.9 . . ?
C52 C53 H53 118.9 . . ?
C53 C54 O13 118.8(4) . . ?
C53 C54 C55 119.9(4) . . ?
O13 C54 C55 121.0(4) . . ?
C56 C55 O14 125.1(4) . . ?
C56 C55 C54 118.0(4) . . ?
O14 C55 C54 116.8(4) . . ?
C55 C56 C57 123.1(4) . . ?
C55 C56 H56 118.4 . . ?
C57 C56 H56 118.4 . . ?
C52 C57 C56 118.1(4) . . ?
C52 C57 C1 123.6(4) . . ?
C56 C57 C1 118.2(4) . . ?
O14 C59 C60 113.8(4) . . ?
O14 C59 H59A 108.8 . . ?
C60 C59 H59A 108.8 . . ?
O14 C59 H59B 108.8 . . ?
C60 C59 H59B 108.8 . . ?
H59A C59 H59B 107.7 . . ?
C65 C60 C61 118.6(4) . . ?
C65 C60 C59 119.7(4) . . ?
C61 C60 C59 121.6(4) . . ?
C62 C61 C60 121.1(4) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C61 C62 C63 119.7(4) . . ?
C61 C62 C67 122.2(4) . . ?
C63 C62 C67 118.1(4) . . ?
C62 C63 C64 120.4(4) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C63 C64 C65 119.2(4) . . ?
C63 C64 C66 118.7(4) . . ?
C65 C64 C66 122.1(4) . . ?
C60 C65 C64 120.9(4) . . ?
C60 C65 H65 119.5 . . ?
C64 C65 H65 119.5 . . ?
O16 C66 O15 121.8(4) . . ?
O16 C66 C64 120.1(4) . . ?
O15 C66 C64 118.1(4) . . ?
O16 C66 Cu1 72.6(2) . . ?
O15 C66 Cu1 49.2(2) . . ?
C64 C66 Cu1 167.2(3) . . ?
C68 O67 C67 119.1(3) . . ?
O67 C67 C62 106.0(4) . . ?
O67 C67 H67A 110.5 . . ?
C62 C67 H67A 110.5 . . ?
O67 C67 H67B 110.5 . . ?
C62 C67 H67B 110.5 . . ?
H67A C67 H67B 108.7 . . ?
O67 C68 C69 126.4(4) . . ?
O67 C68 C25S 114.8(4) . . ?
C69 C68 C25S 118.9(4) . . ?
C68 C69 C70 122.6(4) . . ?
C68 C69 H69 118.7 . . ?
C70 C69 H69 118.7 . . ?
C71 C70 C69 118.7(4) . . ?
C71 C70 C50 124.6(4) . . ?
C69 C70 C50 116.7(4) . . ?
C70 C71 C72 118.5(4) . . ?
C70 C71 C75 124.0(4) . . ?
C72 C71 C75 117.3(4) . . ?
C25S C72 C71 122.5(4) . . ?
C25S C72 H72 118.8 . . ?
C71 C72 H72 118.8 . . ?
O18 C25S C72 126.3(4) . . ?
O18 C25S C68 114.9(4) . . ?
C72 C25S C68 118.8(4) . . ?
O18 C74 H74A 109.5 . . ?
O18 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
O18 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C20 C75 C71 109.6(3) . . ?
C20 C75 H75A 109.8 . . ?
C71 C75 H75A 109.8 . . ?
C20 C75 H75B 109.8 . . ?
C71 C75 H75B 109.8 . . ?
H75A C75 H75B 108.2 . . ?
C23 O6A C24A 106.5(19) . . ?
C49A O12A C48 114.3(10) . . ?
O6A C24A H24D 109.5 . . ?
O6A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
O6A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
O13 C58A H58A 109.5 . . ?
O13 C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
O13 C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C12S N7S C8S 117.8(5) . . ?
C12S N7S Cu1 121.1(4) . . ?
C8S N7S Cu1 120.8(4) . . ?
N7S C8S C9S 124.3(6) . . ?
N7S C8S H8S 117.9 . . ?
C9S C8S H8S 117.9 . . ?
C10S C9S C8S 116.2(7) . . ?
C10S C9S H9S 121.9 . . ?
C8S C9S H9S 121.9 . . ?
C9S C10S C11S 121.9(7) . . ?
C9S C10S H10S 119.0 . . ?
C11S C10S H10S 119.0 . . ?
C12S C11S C10S 118.0(7) . . ?
C12S C11S H11S 121.0 . . ?
C10S C11S H11S 121.0 . . ?
N7S C12S C11S 121.8(6) . . ?
N7S C12S H12S 119.1 . . ?
C11S C12S H12S 119.1 . . ?
C18S N13S C14S 120.0 . . ?
C18S N13S Cu1 118.9(6) . . ?
C14S N13S Cu1 120.8(6) . . ?
N13S C18S C17S 120.0 . . ?
N13S C18S H18S 120.0 . . ?
C17S C18S H18S 120.0 . . ?
C16S C17S C18S 120.0 . . ?
C16S C17S H17S 120.0 . . ?
C18S C17S H17S 120.0 . . ?
C17S C16S C15S 120.0 . . ?
C17S C16S H16S 120.0 . . ?
C15S C16S H16S 120.0 . . ?
C16S C15S C14S 120.0 . . ?
C16S C15S H15S 120.0 . . ?
C14S C15S H15S 120.0 . . ?
C15S C14S N13S 120.0 . . ?
C15S C14S H14S 120.0 . . ?
N13S C14S H14S 120.0 . . ?
C24S N19S C20S 120.0 . . ?
C24S N19S Cu1 121.6(4) . . ?
C20S N19S Cu1 117.6(4) . . ?
C23S C24S N19S 120.0 . . ?
C23S C24S H24S 120.0 . . ?
N19S C24S H24S 120.0 . . ?
C24S C23S C22S 120.0 . . ?
C24S C23S H23S 120.0 . . ?
C22S C23S H23S 120.0 . . ?
C21S C22S C23S 120.0 . . ?
C21S C22S H22S 120.0 . . ?
C23S C22S H22S 120.0 . . ?
C20S C21S C22S 120.0 . . ?
C20S C21S H21S 120.0 . . ?
C22S C21S H21S 120.0 . . ?
C21S C20S N19S 120.0 . . ?
C21S C20S H20S 120.0 . . ?
N19S C20S H20S 120.0 . . ?
C26S N25S C26S 123.4(15) . 2 ?
C26S N25S Cu2 118.3(8) . . ?
C26S N25S Cu2 118.3(8) 2 . ?
N25S C26S C27S 120.8(13) . . ?
N25S C26S H26S 119.6 . . ?
C27S C26S H26S 119.6 . . ?
C28S C27S C26S 120.5(13) . . ?
C28S C27S H27S 119.7 . . ?
C26S C27S H27S 119.7 . . ?
C27S C28S C27S 113.9(13) 2 . ?
C27S C28S H28S 123.1 2 . ?
C27S C28S H28S 123.1 . . ?
C31S C30S H30S 118.2 . . ?
C30S C31S H31S 121.0 . . ?
C34S N33S C34S 116.2(6) 2 . ?
C34S N33S Cu2 121.9(3) 2 . ?
C34S N33S Cu2 121.9(3) . . ?
N33S C34S C35S 124.2(5) . . ?
N33S C34S H34S 117.9 . . ?
C35S C34S H34S 117.9 . . ?
C36S C35S C34S 118.0(5) . . ?
C36S C35S H35S 121.0 . . ?
C34S C35S H35S 121.0 . . ?
C35S C36S C35S 119.4(7) 2 . ?
C35S C36S H36S 120.3 2 . ?
C35S C36S H36S 120.3 . . ?
C38S O37S H37S 109.5 . . ?
H38A C38S H39A 109.5 . . ?
H38A C38S H40A 109.5 . . ?
H39A C38S H40A 109.5 . . ?
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
Cu1 O3 1.924(3) 7 ?
Cu1 O15 1.958(3) . ?
Cu1 N19S 1.971(6) . ?
Cu1 N7S 1.988(4) . ?
Cu1 N13S 1.996(8) . ?
Cu1 C66 2.539(4) . ?
O1 C4 1.370(5) . ?
O1 C8 1.432(5) . ?
C1 C57 1.502(6) . ?
C1 C2 1.530(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
Cu2 O9 1.967(3) . ?
Cu2 O9 1.967(3) 2 ?
Cu2 N25S 2.007(5) . ?
Cu2 N33S 2.052(5) . ?
O2 C5 1.377(5) . ?
O2 C9 1.433(5) . ?
C2 C7 1.392(5) . ?
C2 C3 1.398(5) . ?
O3 C16 1.270(5) . ?
O3 Cu1 1.924(3) 7 ?
C3 C4 1.361(5) . ?
C3 H3 0.9500 . ?
O4 C16 1.235(6) . ?
C4 C5 1.407(5) . ?
O5 C18 1.379(5) . ?
O5 C17 1.433(5) . ?
C5 C6 1.372(6) . ?
O6 C24 1.395(11) . ?
O6 C23 1.431(9) . ?
C6 C7 1.401(6) . ?
C6 H6 0.9500 . ?
O7 C29 1.371(5) . ?
O7 C33 1.447(7) . ?
C7 C26 1.525(6) . ?
O8 C30 1.380(5) . ?
O8 C34 1.415(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O9 C41 1.277(5) . ?
C9 C10 1.504(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O10 C41 1.235(5) . ?
C10 C15 1.375(6) . ?
C10 C11 1.386(6) . ?
O11 C43 1.385(5) . ?
O11 C42 1.417(4) . ?
C11 C12 1.377(6) . ?
C11 H11 0.9500 . ?
O12 C48 1.312(10) . ?
O12 C49 1.406(17) . ?
C12 C13 1.380(6) . ?
C12 C17 1.504(6) . ?
O13 C54 1.381(5) . ?
O13 C58A 1.467(9) . ?
C13 C14 1.386(6) . ?
C13 H13 0.9500 . ?
O14 C55 1.380(5) . ?
O14 C59 1.418(5) . ?
C14 C15 1.393(6) . ?
C14 C16 1.485(6) . ?
O15 C66 1.281(5) . ?
C15 H15 0.9500 . ?
O16 C66 1.243(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
O18 C25S 1.355(5) . ?
O18 C74 1.406(5) . ?
C18 C19 1.382(6) . ?
C18 C23 1.392(6) . ?
C19 C20 1.419(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(6) . ?
C20 C75 1.503(6) . ?
C21 C22 1.400(6) . ?
C21 C25 1.523(6) . ?
C22 C23 1.367(6) . ?
C22 H22 0.9500 . ?
C23 O6A 1.22(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C45 1.515(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.525(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.381(6) . ?
C27 C28 1.394(6) . ?
C28 C29 1.370(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(7) . ?
C30 C31 1.379(6) . ?
C31 C32 1.404(6) . ?
C31 H31 0.9500 . ?
C32 C51 1.517(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.513(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.381(6) . ?
C35 C40 1.383(6) . ?
C36 C37 1.388(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(5) . ?
C37 C42 1.518(6) . ?
C38 C39 1.398(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(6) . ?
C39 C41 1.498(5) . ?
C40 H40 0.9500 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.364(6) . ?
C43 C48 1.414(6) . ?
C44 C45 1.391(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.393(6) . ?
C46 C47 1.397(6) . ?
C46 C50 1.513(6) . ?
C47 C48 1.367(6) . ?
C47 H47 0.9500 . ?
C48 O12A 1.457(11) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C70 1.522(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.530(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C57 1.389(6) . ?
C52 C53 1.402(6) . ?
C53 C54 1.363(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.388(6) . ?
C55 C56 1.378(6) . ?
C56 C57 1.394(6) . ?
C56 H56 0.9500 . ?
C59 C60 1.500(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C65 1.375(6) . ?
C60 C61 1.402(6) . ?
C61 C62 1.369(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.381(6) . ?
C62 C67 1.504(6) . ?
C63 C64 1.389(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.391(6) . ?
C64 C66 1.497(6) . ?
C65 H65 0.9500 . ?
O67 C68 1.374(5) . ?
O67 C67 1.411(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.375(6) . ?
C68 C25S 1.404(6) . ?
C69 C70 1.394(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.390(6) . ?
C71 C72 1.402(6) . ?
C71 C75 1.523(6) . ?
C72 C25S 1.375(6) . ?
C72 H72 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
O6A C24A 1.45(2) . ?
O12A C49A 1.418(18) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
N7S C12S 1.328(6) . ?
N7S C8S 1.348(6) . ?
C8S C9S 1.366(8) . ?
C8S H8S 0.9500 . ?
C9S C10S 1.328(10) . ?
C9S H9S 0.9500 . ?
C10S C11S 1.398(11) . ?
C10S H10S 0.9500 . ?
C11S C12S 1.356(8) . ?
C11S H11S 0.9500 . ?
C12S H12S 0.9500 . ?
N13S C18S 1.3900 . ?
N13S C14S 1.3900 . ?
C18S C17S 1.3900 . ?
C18S H18S 0.9500 . ?
C17S C16S 1.3900 . ?
C17S H17S 0.9500 . ?
C16S C15S 1.3900 . ?
C16S H16S 0.9500 . ?
C15S C14S 1.3900 . ?
C15S H15S 0.9500 . ?
C14S H14S 0.9500 . ?
N19S C24S 1.3900 . ?
N19S C20S 1.3900 . ?
C24S C23S 1.3900 . ?
C24S H24S 0.9500 . ?
C23S C22S 1.3900 . ?
C23S H23S 0.9500 . ?
C22S C21S 1.3900 . ?
C22S H22S 0.9500 . ?
C21S C20S 1.3900 . ?
C21S H21S 0.9500 . ?
C20S H20S 0.9500 . ?
N25S C26S 1.244(14) . ?
N25S C26S 1.244(14) 2 ?
C26S C27S 1.45(2) . ?
C26S H26S 0.9500 . ?
C27S C28S 1.382(16) . ?
C27S H27S 0.9500 . ?
C28S C27S 1.382(16) 2 ?
C28S H28S 0.9500 . ?
C30S C31S 1.431(11) . ?
C30S H30S 0.9500 . ?
C31S H31S 0.9500 . ?
N33S C34S 1.322(5) 2 ?
N33S C34S 1.322(5) . ?
C34S C35S 1.376(6) . ?
C34S H34S 0.9500 . ?
C35S C36S 1.364(6) . ?
C35S H35S 0.9500 . ?
C36S C35S 1.364(6) 2 ?
C36S H36S 0.9500 . ?
O37S C38S 1.401(6) . ?
O37S H37S 0.8400 . ?
C38S H38A 0.9800 . ?
C38S H39A 0.9800 . ?
C38S H40A 0.9800 . ?
