#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/29/7102974.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_7102974
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-), 2.15(C5 H5 N), 2(C3 H7 N O), 1(C H4 O)'
_chemical_formula_sum            'C93.25 H93.75 Cu1.5 N4.15 O21.5'
_chemical_formula_weight         1711.88
_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                 102.719(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   53.319(6)
_cell_length_b                   15.9118(16)
_cell_length_c                   22.444(2)
_cell_measurement_reflns_used    6330
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.95
_cell_measurement_theta_min      2.21
_cell_volume                     18574(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SMART 1k CCD (Siemens)'
_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  0.0965
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51505
_diffrn_reflns_theta_full        22.00
_diffrn_reflns_theta_max         22.10
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.9439
_exptl_absorpt_correction_T_min  0.5599
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7182
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     958
_refine_ls_number_reflns         11478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.1775
_refine_ls_R_factor_gt           0.0946
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1710P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2458
_refine_ls_wR_factor_ref         0.2815
_reflns_number_gt                4431
_reflns_number_total             11478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715339b.txt
_cod_data_source_block           06070s2
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C93.25 H93.75 Cu1.50 N4.15 O21.50'
_cod_database_code               7102974
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 0.28196(3) 0.39508(7) -0.14468(7) 0.1146(6) Uani 1 1 d . . .
O1 O 0.22111(11) 0.5239(4) 0.0594(3) 0.0917(18) Uani 1 1 d . . .
C1 C 0.22181(16) 0.8320(5) 0.0511(4) 0.071(2) Uani 1 1 d . . .
H1A H 0.2383 0.8258 0.0380 0.086 Uiso 1 1 calc R . .
H1B H 0.2238 0.8795 0.0803 0.086 Uiso 1 1 calc R . .
Cu2 Cu 0.0000 0.84736(12) 0.2500 0.1040(7) Uani 1 2 d S . .
O2 O 0.20269(11) 0.5240(4) 0.1575(3) 0.095(2) Uani 1 1 d . . .
C2 C 0.21735(15) 0.7547(5) 0.0837(4) 0.062(2) Uani 1 1 d . B .
O3 O 0.20880(16) 0.2158(4) 0.1716(3) 0.112(2) Uani 1 1 d . . .
C3 C 0.22185(14) 0.6790(6) 0.0591(4) 0.067(2) Uani 1 1 d . . .
H3 H 0.2283 0.6793 0.0228 0.081 Uiso 1 1 calc R B .
O4 O 0.17070(16) 0.1560(5) 0.1311(4) 0.127(3) Uani 1 1 d . . .
C4 C 0.21774(16) 0.6033(6) 0.0835(4) 0.076(2) Uani 1 1 d . B .
O5 O 0.09359(13) 0.4270(4) 0.1954(4) 0.096(2) Uani 1 1 d . D .
C5 C 0.20804(15) 0.6013(7) 0.1377(4) 0.077(3) Uani 1 1 d . B .
O6 O 0.06006(12) 0.5457(5) 0.1651(4) 0.114(2) Uani 1 1 d . . .
C6 C 0.20442(16) 0.6759(7) 0.1625(4) 0.083(3) Uani 1 1 d . . .
H6 H 0.1986 0.6755 0.1996 0.100 Uiso 1 1 calc R D .
O7 O 0.11343(15) 0.7517(6) 0.1893(4) 0.153(3) Uani 1 1 d . . .
C7 C 0.20850(15) 0.7534(6) 0.1383(4) 0.075(2) Uani 1 1 d . B .
O8 O 0.0900(2) 0.8643(8) 0.0833(6) 0.077(4) Uiso 0.50 1 d P A 1
C8 C 0.2359(4) 0.5212(10) 0.0146(8) 0.112(7) Uani 0.65 1 d P B 9
H8A H 0.2350 0.4648 -0.0032 0.168 Uiso 0.65 1 calc PR B 9
H8B H 0.2538 0.5348 0.0334 0.168 Uiso 0.65 1 calc PR B 9
H8C H 0.2292 0.5623 -0.0175 0.168 Uiso 0.65 1 calc PR B 9
O9 O 0.0131(2) 0.8295(11) 0.1770(6) 0.100(4) Uani 0.70 1 d P C 2
C9 C 0.18497(16) 0.5253(6) 0.1988(4) 0.081(3) Uani 1 1 d . D 11
H9A H 0.1718 0.5696 0.1865 0.098 Uiso 1 1 calc R D 11
H9B H 0.1944 0.5362 0.2412 0.098 Uiso 1 1 calc R D 11
O10 O -0.0115(7) 0.7601(18) 0.1385(13) 0.118(11) Uiso 0.30 1 d P C 1
C10 C 0.17258(18) 0.4397(7) 0.1937(4) 0.086(3) Uani 1 1 d . . .
O11 O 0.01013(11) 0.7163(4) -0.1345(2) 0.0859(17) Uani 1 1 d . . .
C11 C 0.14749(19) 0.4369(7) 0.2036(4) 0.096(3) Uani 1 1 d . D .
H11 H 0.1393 0.4867 0.2128 0.115 Uiso 1 1 calc R . .
O12 O 0.03436(11) 0.6860(4) -0.2172(3) 0.0966(19) Uani 1 1 d . E .
C12 C 0.1348(2) 0.3591(7) 0.1995(4) 0.092(3) Uani 1 1 d . . .
O13 O 0.14691(17) 0.9106(5) -0.1620(4) 0.126(2) Uiso 1 1 d . . .
C13 C 0.1466(2) 0.2901(6) 0.1843(4) 0.099(3) Uani 1 1 d . D .
H13 H 0.1376 0.2382 0.1787 0.119 Uiso 1 1 calc R . .
O14 O 0.18831(13) 0.8221(4) -0.1709(3) 0.0909(18) Uani 1 1 d . G .
C14 C 0.1717(2) 0.2936(7) 0.1768(4) 0.087(3) Uani 1 1 d . . .
O15 O 0.26112(12) 0.4904(4) -0.1322(3) 0.097(2) Uani 1 1 d . G .
C15 C 0.18380(17) 0.3666(7) 0.1804(4) 0.081(3) Uani 1 1 d . D .
H15 H 0.2008 0.3684 0.1736 0.097 Uiso 1 1 calc R . .
O16 O 0.23083(12) 0.3958(4) -0.1647(4) 0.135(3) Uani 1 1 d . G .
C16 C 0.1835(3) 0.2150(7) 0.1568(5) 0.096(3) Uani 1 1 d . D .
O17 O 0.14347(11) 0.4625(4) -0.1428(3) 0.099(2) Uani 1 1 d . G .
C17 C 0.10916(18) 0.3536(6) 0.2150(5) 0.109(4) Uani 1 1 d . D .
H17A H 0.1001 0.3031 0.1954 0.130 Uiso 1 1 calc R . .
H17B H 0.1115 0.3471 0.2598 0.130 Uiso 1 1 calc R . .
O18 O 0.16003(13) 0.3965(4) -0.0310(4) 0.106(2) Uani 1 1 d . . .
C18 C 0.07983(19) 0.4284(7) 0.1358(6) 0.081(3) Uani 1 1 d . . .
C19 C 0.08272(17) 0.3726(6) 0.0907(6) 0.080(3) Uani 1 1 d . E .
H19 H 0.0960 0.3315 0.1000 0.096 Uiso 1 1 calc R . .
C20 C 0.0668(2) 0.3739(6) 0.0315(6) 0.081(3) Uani 1 1 d . . .
C21 C 0.04758(18) 0.4340(6) 0.0172(5) 0.076(3) Uani 1 1 d . E .
C22 C 0.04565(18) 0.4911(6) 0.0614(6) 0.080(3) Uani 1 1 d . . .
H22 H 0.0325 0.5324 0.0522 0.096 Uiso 1 1 calc R E .
C23 C 0.0617(2) 0.4922(7) 0.1189(6) 0.090(3) Uani 1 1 d . E .
C24 C 0.0391(4) 0.6078(10) 0.1564(7) 0.160(6) Uani 0.80 1 d P E 2
H24A H 0.0385 0.6386 0.1183 0.240 Uiso 0.80 1 calc PR E 2
H24B H 0.0422 0.6472 0.1908 0.240 Uiso 0.80 1 calc PR E 2
H24C H 0.0227 0.5788 0.1543 0.240 Uiso 0.80 1 calc PR E 2
C25 C 0.02810(17) 0.4350(6) -0.0415(5) 0.083(3) Uani 1 1 d . . .
H25A H 0.0279 0.3784 -0.0599 0.100 Uiso 1 1 calc R E .
H25B H 0.0111 0.4437 -0.0318 0.100 Uiso 1 1 calc R . .
C26 C 0.20008(15) 0.8310(5) 0.1671(4) 0.071(2) Uani 1 1 d . . .
H26A H 0.2092 0.8808 0.1561 0.085 Uiso 1 1 calc R D .
H26B H 0.2044 0.8253 0.2122 0.085 Uiso 1 1 calc R . .
C27 C 0.17130(18) 0.8428(6) 0.1448(5) 0.073(2) Uani 1 1 d . A .
C28 C 0.1561(2) 0.7969(6) 0.1776(4) 0.091(3) Uani 1 1 d . . .
H28 H 0.1644 0.7673 0.2133 0.109 Uiso 1 1 calc R D .
C29 C 0.1309(3) 0.7935(7) 0.1608(6) 0.102(3) Uani 1 1 d . A .
C30 C 0.11903(18) 0.8386(8) 0.1106(6) 0.103(4) Uani 1 1 d . . .
C31 C 0.1333(2) 0.8878(7) 0.0774(4) 0.102(3) Uani 1 1 d . A .
H31 H 0.1247 0.9204 0.0435 0.123 Uiso 1 1 calc R . .
C32 C 0.15998(18) 0.8882(6) 0.0946(5) 0.073(2) Uani 1 1 d . . .
C33 C 0.1272(7) 0.696(2) 0.2494(17) 0.202(14) Uiso 0.50 1 d P F 1
H33A H 0.1220 0.7172 0.2857 0.303 Uiso 0.50 1 calc PR F 1
H33B H 0.1459 0.6994 0.2553 0.303 Uiso 0.50 1 calc PR F 1
H33C H 0.1218 0.6368 0.2429 0.303 Uiso 0.50 1 calc PR F 1
C34 C 0.0779(3) 0.8599(12) 0.0372(8) 0.069(5) Uiso 0.50 1 d P A 1
H34A H 0.0875 0.8294 0.0110 0.083 Uiso 0.50 1 calc PR A 1
H34B H 0.0746 0.9175 0.0205 0.083 Uiso 0.50 1 calc PR A 1
C35 C 0.05125(16) 0.8150(7) 0.0323(5) 0.108(3) Uani 1 1 d . . .
C36 C 0.0369(2) 0.7834(6) -0.0232(4) 0.097(3) Uani 1 1 d . A .
H36 H 0.0450 0.7752 -0.0564 0.116 Uiso 1 1 calc R . .
C37 C 0.01120(17) 0.7640(5) -0.0305(5) 0.074(2) Uani 1 1 d . . .
C38 C 0.00039(17) 0.7750(5) 0.0200(5) 0.077(3) Uani 1 1 d . A .
H38 H -0.0173 0.7619 0.0159 0.092 Uiso 1 1 calc R . .
C39 C 0.01386(18) 0.8035(5) 0.0748(4) 0.071(2) Uani 1 1 d . . .
C40 C 0.03875(18) 0.8229(6) 0.0835(4) 0.100(3) Uani 1 1 d . A .
H40 H 0.0481 0.8416 0.1222 0.120 Uiso 1 1 calc R . .
C41 C -0.0010(3) 0.8127(6) 0.1260(6) 0.084(3) Uani 1 1 d . C .
C42 C -0.00425(16) 0.7385(6) -0.0899(4) 0.086(3) Uani 1 1 d . A .
H42A H -0.0149 0.6898 -0.0837 0.103 Uiso 1 1 calc R . .
H42B H -0.0161 0.7851 -0.1063 0.103 Uiso 1 1 calc R . .
C43 C 0.02160(15) 0.6390(6) -0.1293(4) 0.066(2) Uani 1 1 d . E .
C44 C 0.01999(14) 0.5798(6) -0.0882(4) 0.073(2) Uani 1 1 d . . .
H44 H 0.0112 0.5931 -0.0568 0.088 Uiso 1 1 calc R E .
C45 C 0.03079(15) 0.4973(6) -0.0888(5) 0.082(3) Uani 1 1 d . E .
C46 C 0.04298(15) 0.4804(6) -0.1379(5) 0.084(3) Uani 1 1 d . . .
C47 C 0.04416(16) 0.5413(7) -0.1801(5) 0.086(3) Uani 1 1 d . E .
H47 H 0.0520 0.5283 -0.2131 0.103 Uiso 1 1 calc R . .
C48 C 0.03449(16) 0.6198(7) -0.1766(4) 0.083(3) Uani 1 1 d . . .
C49 C 0.0436(2) 0.6675(7) -0.2705(5) 0.137(4) Uani 1 1 d . . .
H49A H 0.0625 0.6662 -0.2601 0.206 Uiso 1 1 calc R E .
H49B H 0.0378 0.7110 -0.3014 0.206 Uiso 1 1 calc R . .
H49C H 0.0370 0.6127 -0.2867 0.206 Uiso 1 1 calc R . .
C50 C 0.05511(17) 0.3964(6) -0.1421(4) 0.090(3) Uani 1 1 d . E .
H50A H 0.0449 0.3533 -0.1260 0.108 Uiso 1 1 calc R . .
H50B H 0.0540 0.3835 -0.1857 0.108 Uiso 1 1 calc R . .
C51 C 0.17488(16) 0.9412(5) 0.0605(4) 0.081(3) Uani 1 1 d . A .
H51A H 0.1921 0.9515 0.0868 0.097 Uiso 1 1 calc R . .
H51B H 0.1662 0.9963 0.0522 0.097 Uiso 1 1 calc R . .
C52 C 0.1783(2) 0.9035(6) -0.0009(5) 0.085(3) Uani 1 1 d . . .
C53 C 0.1607(2) 0.9215(6) -0.0537(6) 0.088(3) Uani 1 1 d . A .
H53 H 0.1458 0.9537 -0.0520 0.106 Uiso 1 1 calc R . .
C54 C 0.1642(2) 0.8941(6) -0.1072(5) 0.087(3) Uani 1 1 d . A .
C55 C 0.1850(2) 0.8473(6) -0.1135(5) 0.080(3) Uani 1 1 d . . .
C56 C 0.20311(18) 0.8258(5) -0.0614(5) 0.067(2) Uani 1 1 d . A .
H56 H 0.2171 0.7908 -0.0649 0.081 Uiso 1 1 calc R . .
C57 C 0.20121(19) 0.8546(5) -0.0039(5) 0.073(2) Uani 1 1 d . A .
C58 C 0.1271(4) 0.9563(15) -0.1615(10) 0.172(9) Uiso 0.60 1 d P G 1
H58A H 0.1226 0.9886 -0.1996 0.258 Uiso 0.60 1 calc PR G 1
H58B H 0.1309 0.9949 -0.1267 0.258 Uiso 0.60 1 calc PR G 1
H58C H 0.1126 0.9202 -0.1580 0.258 Uiso 0.60 1 calc PR G 1
C59 C 0.20805(18) 0.7656(5) -0.1773(4) 0.077(2) Uani 1 1 d . . .
H59A H 0.2244 0.7846 -0.1508 0.092 Uiso 1 1 calc R G .
H59B H 0.2101 0.7672 -0.2201 0.092 Uiso 1 1 calc R . .
C60 C 0.20307(16) 0.6775(5) -0.1612(4) 0.071(2) Uani 1 1 d . G .
C61 C 0.17963(18) 0.6516(5) -0.1513(3) 0.078(2) Uani 1 1 d . . .
H61 H 0.1664 0.6917 -0.1518 0.093 Uiso 1 1 calc R G .
C62 C 0.17524(16) 0.5673(6) -0.1404(4) 0.076(3) Uani 1 1 d . G .
C63 C 0.19365(16) 0.5086(5) -0.1401(4) 0.074(2) Uani 1 1 d . . .
H63 H 0.1901 0.4511 -0.1339 0.088 Uiso 1 1 calc R G .
C64 C 0.21747(16) 0.5322(6) -0.1486(4) 0.077(3) Uani 1 1 d . G .
C65 C 0.22208(16) 0.6149(6) -0.1588(4) 0.076(2) Uani 1 1 d . . .
H65 H 0.2386 0.6308 -0.1643 0.091 Uiso 1 1 calc R G .
C66 C 0.23711(19) 0.4682(6) -0.1492(4) 0.083(3) Uani 1 1 d . . .
C67 C 0.14993(16) 0.5409(6) -0.1250(5) 0.092(3) Uani 1 1 d . . .
H67A H 0.1515 0.5455 -0.0804 0.111 Uiso 1 1 calc R G .
H67B H 0.1361 0.5797 -0.1453 0.111 Uiso 1 1 calc R . .
C68 C 0.1257(2) 0.4276(6) -0.1133(5) 0.082(3) Uani 1 1 d . . .
C69 C 0.10084(18) 0.4278(5) -0.1399(4) 0.083(3) Uani 1 1 d . E .
H69 H 0.0951 0.4533 -0.1787 0.099 Uiso 1 1 calc R . .
C70 C 0.08239(19) 0.3887(6) -0.1090(6) 0.082(3) Uani 1 1 d . . .
C71 C 0.09012(18) 0.3532(6) -0.0540(6) 0.081(3) Uani 1 1 d . E .
C72 C 0.11653(19) 0.3505(5) -0.0260(5) 0.099(3) Uani 1 1 d . . .
H72 H 0.1224 0.3216 0.0115 0.119 Uiso 1 1 calc R E .
C73 C 0.13463(17) 0.3934(6) -0.0563(6) 0.084(3) Uani 1 1 d . E .
C74 C 0.1678(2) 0.3755(9) 0.0314(6) 0.145(5) Uani 1 1 d . . .
H74A H 0.1559 0.4007 0.0540 0.217 Uiso 1 1 calc R . .
H74B H 0.1852 0.3969 0.0476 0.217 Uiso 1 1 calc R . .
H74C H 0.1677 0.3142 0.0360 0.217 Uiso 1 1 calc R . .
C75 C 0.07276(16) 0.3124(5) -0.0175(4) 0.087(3) Uani 1 1 d . E .
H75A H 0.0812 0.2613 0.0029 0.105 Uiso 1 1 calc R . .
H75B H 0.0565 0.2952 -0.0453 0.105 Uiso 1 1 calc R . .
O8A O 0.0939(2) 0.8168(8) 0.0990(6) 0.079(4) Uiso 0.50 1 d P A 2
C8A C 0.2182(6) 0.524(2) -0.0031(17) 0.094(13) Uiso 0.35 1 d P B 10
H8A1 H 0.2009 0.5441 -0.0223 0.141 Uiso 0.35 1 calc PR B 10
H8A2 H 0.2206 0.4670 -0.0172 0.141 Uiso 0.35 1 calc PR B 10
H8A3 H 0.2311 0.5615 -0.0142 0.141 Uiso 0.35 1 calc PR B 10
O9A O 0.0077(6) 0.8719(16) 0.1662(14) 0.090(12) Uiso 0.30 1 d P C 1
O10A O -0.02500(17) 0.7992(7) 0.1138(4) 0.082(3) Uani 0.70 1 d P C 2
C24A C 0.0603(14) 0.639(4) 0.133(3) 0.17(3) Uiso 0.20 1 d P E 3
H24D H 0.0701 0.6779 0.1631 0.248 Uiso 0.20 1 calc PR E 3
H24E H 0.0426 0.6589 0.1198 0.248 Uiso 0.20 1 calc PR E 3
H24F H 0.0683 0.6342 0.0980 0.248 Uiso 0.20 1 calc PR E 3
C33A C 0.1173(6) 0.677(2) 0.2057(15) 0.158(11) Uiso 0.50 1 d P F 2
H33D H 0.1229 0.6456 0.1735 0.237 Uiso 0.50 1 calc PR F 2
H33E H 0.1014 0.6531 0.2131 0.237 Uiso 0.50 1 calc PR F 2
H33F H 0.1307 0.6751 0.2433 0.237 Uiso 0.50 1 calc PR F 2
C34A C 0.0809(3) 0.8023(13) 0.0501(8) 0.078(5) Uiso 0.50 1 d P A 2
H34C H 0.0840 0.7427 0.0414 0.094 Uiso 0.50 1 calc PR A 2
H34D H 0.0881 0.8361 0.0207 0.094 Uiso 0.50 1 calc PR A 2
C58A C 0.1305(7) 0.863(2) -0.1867(15) 0.159(12) Uiso 0.40 1 d P G 2
H58D H 0.1188 0.8510 -0.1596 0.238 Uiso 0.40 1 calc PR G 2
H58E H 0.1385 0.8104 -0.1961 0.238 Uiso 0.40 1 calc PR G 2
H58F H 0.1208 0.8882 -0.2247 0.238 Uiso 0.40 1 calc PR G 2
N7S N 0.28672(18) 0.4493(3) -0.2211(3) 0.096(3) Uani 1 1 d G H -1
C8S C 0.31117(14) 0.4760(4) -0.2247(4) 0.113(4) Uani 1 1 d G H -1
H8S H 0.3255 0.4635 -0.1925 0.136 Uiso 1 1 calc R H -1
C9S C 0.31464(18) 0.5211(4) -0.2754(5) 0.137(5) Uani 1 1 d G H -1
H9S H 0.3313 0.5393 -0.2778 0.164 Uiso 1 1 calc R H -1
C10S C 0.2937(3) 0.5394(4) -0.3224(4) 0.135(5) Uani 1 1 d G H -1
H10S H 0.2960 0.5702 -0.3571 0.162 Uiso 1 1 calc R H -1
C11S C 0.2692(2) 0.5127(6) -0.3189(4) 0.154(5) Uani 1 1 d G H -1
H11S H 0.2549 0.5252 -0.3510 0.184 Uiso 1 1 calc R H -1
C12S C 0.26574(13) 0.4677(5) -0.2682(5) 0.120(4) Uani 1 1 d G H -1
H12S H 0.2490 0.4494 -0.2658 0.144 Uiso 1 1 calc R H -1
N13S N 0.2796(3) 0.3520(9) -0.0703(6) 0.025(4) Uiso 0.30 1 d PG H -2
C14S C 0.2843(5) 0.2690(8) -0.0518(10) 0.122(12) Uiso 0.30 1 d PG H -2
H14S H 0.2850 0.2265 -0.0811 0.147 Uiso 0.30 1 calc PR H -2
C15S C 0.2879(6) 0.2481(14) 0.0097(12) 0.23(3) Uiso 0.30 1 d PG H -2
H15S H 0.2911 0.1914 0.0223 0.277 Uiso 0.30 1 calc PR H -2
C16S C 0.2868(6) 0.310(2) 0.0526(7) 0.142(14) Uiso 0.30 1 d PG H -2
H16S H 0.2893 0.2960 0.0946 0.170 Uiso 0.30 1 calc PR H -2
C17S C 0.2822(6) 0.3932(19) 0.0341(8) 0.23(2) Uiso 0.30 1 d PG H -2
H17S H 0.2814 0.4357 0.0634 0.272 Uiso 0.30 1 calc PR H -2
C18S C 0.2786(4) 0.4141(10) -0.0274(10) 0.119(12) Uiso 0.30 1 d PG H -2
H18S H 0.2754 0.4708 -0.0400 0.143 Uiso 0.30 1 calc PR H -2
N19S N 0.2919(3) 0.3575(9) -0.0427(6) 0.028(4) Uiso 0.30 1 d PG H -1
C20S C 0.3144(3) 0.3678(12) 0.0017(9) 0.151(15) Uiso 0.30 1 d PG H -1
H20S H 0.3270 0.4071 -0.0044 0.182 Uiso 0.30 1 calc PR H -1
C21S C 0.3184(4) 0.3205(15) 0.0550(8) 0.085(9) Uiso 0.30 1 d PG H -1
H21S H 0.3338 0.3275 0.0854 0.102 Uiso 0.30 1 calc PR H -1
C22S C 0.3000(6) 0.2630(15) 0.0640(9) 0.21(2) Uiso 0.30 1 d PG H -1
H22S H 0.3028 0.2307 0.1005 0.253 Uiso 0.30 1 calc PR H -1
C23S C 0.2775(5) 0.2528(16) 0.0196(12) 0.161(19) Uiso 0.30 1 d PG H -1
H23S H 0.2649 0.2135 0.0257 0.193 Uiso 0.30 1 calc PR H -1
C24S C 0.2734(4) 0.3000(14) -0.0338(10) 0.28(4) Uiso 0.30 1 d PG H -1
H24S H 0.2581 0.2930 -0.0641 0.340 Uiso 0.30 1 calc PR H -1
N25S N 0.0056(4) 0.9671(6) 0.2610(9) 0.084(6) Uiso 0.35 1 d PG C -1
C26S C -0.0077(4) 1.0093(10) 0.2094(8) 0.129(7) Uiso 0.35 1 d PG C -1
H26S H -0.0167 0.9785 0.1751 0.155 Uiso 0.35 1 calc PR C -1
C27S C -0.0079(4) 1.0967(10) 0.2082(8) 0.186(10) Uiso 0.35 1 d PG C -1
H27S H -0.0170 1.1255 0.1729 0.223 Uiso 0.35 1 calc PR C -1
C28S C 0.0053(4) 1.1418(6) 0.2584(11) 0.063(6) Uiso 0.35 1 d PG C -1
H28S H 0.0052 1.2015 0.2575 0.076 Uiso 0.35 1 calc PR C -1
C29S C 0.0186(4) 1.0996(10) 0.3100(9) 0.186(10) Uiso 0.35 1 d PG C -1
H29S H 0.0276 1.1305 0.3443 0.223 Uiso 0.35 1 calc PR C -1
C30S C 0.0188(4) 1.0123(10) 0.3113(8) 0.129(7) Uiso 0.35 1 d PG C -1
H30S H 0.0279 0.9834 0.3465 0.155 Uiso 0.35 1 calc PR C -1
N31S N 0.0016(3) 0.7239(9) 0.2522(11) 0.109(9) Uiso 0.20 1 d PG C -1
C32S C 0.0177(5) 0.6845(11) 0.2197(11) 0.161(12) Uiso 0.20 1 d PG C -1
H32S H 0.0296 0.7168 0.2034 0.193 Uiso 0.20 1 calc PR C -1
C33S C 0.0163(6) 0.5980(12) 0.2110(17) 0.132(13) Uiso 0.20 1 d PG C -1
H33S H 0.0272 0.5711 0.1888 0.159 Uiso 0.20 1 calc PR C -1
C34S C -0.0012(7) 0.5509(10) 0.2348(19) 0.103(16) Uiso 0.20 1 d PG C -1
H34S H -0.0021 0.4918 0.2289 0.124 Uiso 0.20 1 calc PR C -1
C35S C -0.0172(6) 0.5903(15) 0.2673(19) 0.132(13) Uiso 0.20 1 d PG C -1
H35S H -0.0291 0.5581 0.2836 0.159 Uiso 0.20 1 calc PR C -1
C36S C -0.0158(5) 0.6768(15) 0.2760(17) 0.161(12) Uiso 0.20 1 d PG C -1
H36S H -0.0268 0.7037 0.2983 0.193 Uiso 0.20 1 calc PR C -1
O37S O 0.0310(3) 0.8089(7) 0.2782(6) 0.149(6) Uiso 0.50 1 d PG C -1
H37S H 0.0354 0.7587 0.2749 0.179 Uiso 0.50 1 calc PR C -1
C38S C 0.0507(3) 0.8521(9) 0.3072(7) 0.120(7) Uiso 0.50 1 d PG C -1
H38A H 0.0465 0.9121 0.3047 0.179 Uiso 0.50 1 calc PR C -1
H38B H 0.0654 0.8419 0.2885 0.179 Uiso 0.50 1 calc PR C -1
H38C H 0.0552 0.8347 0.3501 0.179 Uiso 0.50 1 calc PR C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N13S Cu1 O15 90.3(5) . . ?
N13S Cu1 O3 90.9(5) . 7 ?
O15 Cu1 O3 160.0(3) . 7 ?
N13S Cu1 N7S 174.8(5) . . ?
O15 Cu1 N7S 88.4(3) . . ?
O3 Cu1 N7S 92.1(3) 7 . ?
N13S Cu1 N19S 17.9(5) . . ?
O15 Cu1 N19S 94.2(4) . . ?
O3 Cu1 N19S 93.1(4) 7 . ?
N7S Cu1 N19S 157.3(5) . . ?
C8A O1 C4 113.3(16) . . ?
C4 O1 C8 116.2(8) . . ?
C2 C1 C57 115.9(7) . . ?
O37S Cu2 N25S 119.9(11) 2 . ?
O37S Cu2 N25S 101.1(10) 2 2 ?
N25S Cu2 N25S 20.4(12) . 2 ?
O37S Cu2 O9 76.5(19) 2 2 ?
N25S Cu2 O9 96.3(8) . 2 ?
N25S Cu2 O9 100.2(8) 2 2 ?
O37S Cu2 O9 97.5(19) 2 . ?
N25S Cu2 O9 100.2(8) . . ?
N25S Cu2 O9 96.3(8) 2 . ?
O9 Cu2 O9 163.2(10) 2 . ?
O37S Cu2 N31S 66.8(10) 2 2 ?
N25S Cu2 N31S 172.4(8) . 2 ?
N25S Cu2 N31S 167.2(8) 2 2 ?
O9 Cu2 N31S 81.5(9) 2 2 ?
O9 Cu2 N31S 81.6(9) . 2 ?
O37S Cu2 N31S 72.0(8) 2 . ?
N25S Cu2 N31S 167.2(8) . . ?
N25S Cu2 N31S 172.4(8) 2 . ?
O9 Cu2 N31S 81.6(9) 2 . ?
O9 Cu2 N31S 81.5(9) . . ?
N31S Cu2 N31S 5.3(10) 2 . ?
O37S Cu2 O9A 92(2) 2 2 ?
N25S Cu2 O9A 75.7(10) . 2 ?
N25S Cu2 O9A 82.7(10) 2 2 ?
O9 Cu2 O9A 21.5(8) 2 2 ?
O9 Cu2 O9A 170.5(11) . 2 ?
N31S Cu2 O9A 101.3(11) 2 2 ?
N31S Cu2 O9A 100.6(11) . 2 ?
O37S Cu2 O9A 96(2) 2 . ?
N25S Cu2 O9A 82.7(10) . . ?
N25S Cu2 O9A 75.7(10) 2 . ?
O9 Cu2 O9A 170.5(11) 2 . ?
O9 Cu2 O9A 21.5(8) . . ?
N31S Cu2 O9A 100.6(11) 2 . ?
N31S Cu2 O9A 101.3(11) . . ?
O9A Cu2 O9A 158.1(15) 2 . ?
C5 O2 C9 114.0(6) . . ?
C3 C2 C7 117.4(7) . . ?
C3 C2 C1 118.2(7) . . ?
C7 C2 C1 124.4(7) . . ?
C16 O3 Cu1 103.0(7) . 7 ?
C4 C3 C2 124.0(7) . . ?
C3 C4 O1 126.7(8) . . ?
C3 C4 C5 119.0(8) . . ?
O1 C4 C5 114.3(8) . . ?
C18 O5 C17 117.2(8) . . ?
C6 C5 O2 127.1(8) . . ?
C6 C5 C4 116.6(9) . . ?
O2 C5 C4 116.2(8) . . ?
C23 O6 C24 119.6(10) . . ?
C23 O6 C24A 103(3) . . ?
C24 O6 C24A 54(3) . . ?
C5 C6 C7 125.0(8) . . ?
C33A O7 C29 120.0(17) . . ?
C29 O7 C33 114.1(16) . . ?
C6 C7 C2 117.9(8) . . ?
C6 C7 C26 118.3(8) . . ?
C2 C7 C26 123.3(8) . . ?
C34 O8 C30 132.2(14) . . ?
C41 O9 Cu2 123.2(9) . . ?
O2 C9 C10 105.9(7) . . ?
C15 C10 C11 118.9(10) . . ?
C15 C10 C9 125.3(8) . . ?
C11 C10 C9 115.7(9) . . ?
C43 O11 C42 117.4(6) . . ?
C10 C11 C12 118.8(9) . . ?
C48 O12 C49 116.2(8) . . ?
C13 C12 C11 119.2(9) . . ?
C13 C12 C17 121.2(10) . . ?
C11 C12 C17 119.6(9) . . ?
C58A O13 C58 81.0(19) . . ?
C58A O13 C54 124.3(18) . . ?
C58 O13 C54 119.2(14) . . ?
C12 C13 C14 121.1(10) . . ?
C55 O14 C59 121.6(7) . . ?
C15 C14 C13 120.0(9) . . ?
C15 C14 C16 121.0(10) . . ?
C13 C14 C16 118.6(11) . . ?
C66 O15 Cu1 107.7(5) . . ?
C14 C15 C10 121.9(9) . . ?
O4 C16 O3 124.1(11) . . ?
O4 C16 C14 123.1(12) . . ?
O3 C16 C14 112.8(11) . . ?
C67 O17 C68 113.1(7) . . ?
O5 C17 C12 112.1(7) . . ?
C73 O18 C74 117.3(8) . . ?
O5 C18 C19 125.4(10) . . ?
O5 C18 C23 117.7(11) . . ?
C19 C18 C23 116.9(11) . . ?
C18 C19 C20 122.7(10) . . ?
C21 C20 C19 119.3(10) . . ?
C21 C20 C75 121.7(11) . . ?
C19 C20 C75 118.8(10) . . ?
C22 C21 C20 117.4(10) . . ?
C22 C21 C25 119.1(10) . . ?
C20 C21 C25 123.3(11) . . ?
C21 C22 C23 123.8(10) . . ?
O6 C23 C22 126.1(11) . . ?
O6 C23 C18 113.9(12) . . ?
C22 C23 C18 119.6(11) . . ?
C45 C25 C21 118.9(7) . . ?
C7 C26 C27 109.5(6) . . ?
C32 C27 C28 120.3(9) . . ?
C32 C27 C26 124.8(8) . . ?
C28 C27 C26 114.8(10) . . ?
C29 C28 C27 122.6(10) . . ?
C28 C29 C30 118.2(10) . . ?
C28 C29 O7 128.7(13) . . ?
C30 C29 O7 113.0(12) . . ?
O8A C30 C29 106.4(13) . . ?
O8A C30 C31 131.8(14) . . ?
C29 C30 C31 121.3(10) . . ?
C29 C30 O8 133.5(11) . . ?
C31 C30 O8 104.3(12) . . ?
C32 C31 C30 119.6(10) . . ?
C27 C32 C31 117.9(9) . . ?
C27 C32 C51 122.6(9) . . ?
C31 C32 C51 119.4(10) . . ?
O8 C34 C35 115.5(15) . . ?
C36 C35 C40 118.5(8) . . ?
C36 C35 C34A 120.3(10) . . ?
C40 C35 C34A 115.2(11) . . ?
C36 C35 C34 122.1(10) . . ?
C40 C35 C34 118.1(11) . . ?
C37 C36 C35 121.2(8) . . ?
C36 C37 C38 117.1(9) . . ?
C36 C37 C42 121.0(8) . . ?
C38 C37 C42 121.8(8) . . ?
C39 C38 C37 123.3(8) . . ?
C40 C39 C38 121.3(8) . . ?
C40 C39 C41 121.9(10) . . ?
C38 C39 C41 116.8(9) . . ?
C39 C40 C35 118.6(8) . . ?
O10 C41 O9 100(2) . . ?
O10 C41 O10A 50.8(17) . . ?
O9 C41 O10A 127.6(10) . . ?
O10 C41 O9A 120(2) . . ?
O10A C41 O9A 117.4(16) . . ?
O10 C41 C39 120.1(17) . . ?
O9 C41 C39 113.4(12) . . ?
O10A C41 C39 118.9(11) . . ?
O9A C41 C39 114.5(15) . . ?
O11 C42 C37 115.2(7) . . ?
C44 C43 O11 126.7(8) . . ?
C44 C43 C48 118.8(9) . . ?
O11 C43 C48 114.2(9) . . ?
C43 C44 C45 123.5(8) . . ?
C46 C45 C44 115.6(9) . . ?
C46 C45 C25 124.1(9) . . ?
C44 C45 C25 120.2(8) . . ?
C47 C46 C45 120.1(8) . . ?
C47 C46 C50 120.2(8) . . ?
C45 C46 C50 119.7(10) . . ?
C48 C47 C46 122.4(9) . . ?
C47 C48 O12 127.2(9) . . ?
C47 C48 C43 119.5(9) . . ?
O12 C48 C43 113.2(9) . . ?
C70 C50 C46 115.5(8) . . ?
C32 C51 C52 114.9(7) . . ?
C53 C52 C57 119.5(9) . . ?
C53 C52 C51 119.6(9) . . ?
C57 C52 C51 120.7(10) . . ?
C54 C53 C52 120.3(10) . . ?
C53 C54 C55 123.5(10) . . ?
C53 C54 O13 122.6(11) . . ?
C55 C54 O13 113.9(11) . . ?
C54 C55 C56 118.4(9) . . ?
C54 C55 O14 121.5(10) . . ?
C56 C55 O14 120.1(9) . . ?
C55 C56 C57 121.4(9) . . ?
C56 C57 C52 116.7(9) . . ?
C56 C57 C1 119.6(8) . . ?
C52 C57 C1 123.7(9) . . ?
O14 C59 C60 113.5(7) . . ?
C61 C60 C65 116.8(8) . . ?
C61 C60 C59 122.5(8) . . ?
C65 C60 C59 120.6(7) . . ?
C60 C61 C62 120.6(8) . . ?
C63 C62 C61 121.1(7) . . ?
C63 C62 C67 119.0(8) . . ?
C61 C62 C67 119.8(8) . . ?
C62 C63 C64 120.0(8) . . ?
C65 C64 C63 119.4(8) . . ?
C65 C64 C66 120.9(8) . . ?
C63 C64 C66 119.7(8) . . ?
C64 C65 C60 122.1(7) . . ?
O16 C66 O15 121.8(8) . . ?
O16 C66 C64 120.3(8) . . ?
O15 C66 C64 117.9(8) . . ?
O17 C67 C62 111.9(7) . . ?
C69 C68 C73 121.8(9) . . ?
C69 C68 O17 120.3(10) . . ?
C73 C68 O17 117.9(9) . . ?
C68 C69 C70 119.6(9) . . ?
C71 C70 C69 121.0(9) . . ?
C71 C70 C50 124.4(9) . . ?
C69 C70 C50 114.5(10) . . ?
C70 C71 C72 119.9(9) . . ?
C70 C71 C75 125.5(9) . . ?
C72 C71 C75 114.6(10) . . ?
C71 C72 C73 118.3(10) . . ?
O18 C73 C68 119.2(9) . . ?
O18 C73 C72 121.6(11) . . ?
C68 C73 C72 119.1(9) . . ?
C71 C75 C20 110.9(7) . . ?
C34A O8A C30 125.4(14) . . ?
C41 O9A Cu2 112.3(17) . . ?
O8A C34A C35 124.4(15) . . ?
C8S N7S C12S 120.0 . . ?
C8S N7S Cu1 118.9(6) . . ?
C12S N7S Cu1 120.9(6) . . ?
N7S C8S C9S 120.0 . . ?
C10S C9S C8S 120.0 . . ?
C9S C10S C11S 120.0 . . ?
C10S C11S C12S 120.0 . . ?
C11S C12S N7S 120.0 . . ?
C14S N13S C18S 120.0 . . ?
C14S N13S Cu1 125.7(11) . . ?
C18S N13S Cu1 112.7(11) . . ?
N13S C14S C15S 120.0 . . ?
C14S C15S C16S 120.0 . . ?
C17S C16S C15S 120.0 . . ?
C16S C17S C18S 120.0 . . ?
C17S C18S N13S 120.0 . . ?
C20S N19S C24S 120.0 . . ?
C20S N19S Cu1 130.8(10) . . ?
C24S N19S Cu1 107.4(10) . . ?
C21S C20S N19S 120.0 . . ?
C20S C21S C22S 120.0 . . ?
C23S C22S C21S 120.0 . . ?
C22S C23S C24S 120.0 . . ?
C23S C24S N19S 120.0 . . ?
C26S N25S C30S 120.0 . . ?
C26S N25S Cu2 109.5(10) . . ?
C30S N25S Cu2 130.4(11) . . ?
N25S C26S C27S 120.0 . . ?
C28S C27S C26S 120.0 . . ?
C27S C28S C29S 120.0 . . ?
C28S C29S C30S 120.0 . . ?
C29S C30S N25S 120.0 . . ?
C32S N31S C36S 120.0 . . ?
C32S N31S Cu2 117.8(10) . . ?
C36S N31S Cu2 121.3(9) . . ?
C33S C32S N31S 120.0 . . ?
C32S C33S C34S 120.0 . . ?
C35S C34S C33S 120.0 . . ?
C36S C35S C34S 120.0 . . ?
C35S C36S N31S 120.0 . . ?
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 N13S 1.834(13) . ?
Cu1 O15 1.937(5) . ?
Cu1 O3 1.963(6) 7 ?
Cu1 N7S 1.987(6) . ?
Cu1 N19S 2.311(14) . ?
O1 C8A 1.38(4) . ?
O1 C4 1.402(9) . ?
O1 C8 1.408(13) . ?
C1 C2 1.476(10) . ?
C1 C57 1.505(11) . ?
Cu2 O37S 1.744(15) 2 ?
Cu2 N25S 1.936(11) . ?
Cu2 N25S 1.936(11) 2 ?
Cu2 O9 1.937(11) 2 ?
Cu2 O9 1.937(11) . ?
Cu2 N31S 1.966(15) 2 ?
Cu2 N31S 1.966(15) . ?
Cu2 O9A 2.05(3) 2 ?
Cu2 O9A 2.05(3) . ?
O2 C5 1.360(10) . ?
O2 C9 1.462(8) . ?
C2 C3 1.368(10) . ?
C2 C7 1.407(10) . ?
O3 C16 1.316(12) . ?
O3 Cu1 1.963(6) 7 ?
C3 C4 1.360(10) . ?
O4 C16 1.228(11) . ?
C4 C5 1.423(10) . ?
O5 C18 1.376(11) . ?
O5 C17 1.445(10) . ?
C5 C6 1.344(11) . ?
O6 C23 1.359(11) . ?
O6 C24 1.472(15) . ?
O6 C24A 1.64(7) . ?
C6 C7 1.384(11) . ?
O7 C33A 1.24(3) . ?
O7 C29 1.408(12) . ?
O7 C33 1.65(3) . ?
C7 C26 1.508(10) . ?
O8 C34 1.096(16) . ?
O8 C30 1.587(17) . ?
O9 C41 1.253(14) . ?
C9 C10 1.507(12) . ?
O10 C41 1.08(3) . ?
C10 C15 1.371(11) . ?
C10 C11 1.404(11) . ?
O11 C43 1.368(9) . ?
O11 C42 1.434(8) . ?
C11 C12 1.405(12) . ?
O12 C48 1.391(10) . ?
O12 C49 1.422(9) . ?
C12 C13 1.348(12) . ?
C12 C17 1.484(12) . ?
O13 C58A 1.20(3) . ?
O13 C58 1.28(2) . ?
O13 C54 1.390(11) . ?
C13 C14 1.385(12) . ?
O14 C55 1.397(10) . ?
O14 C59 1.415(9) . ?
C14 C15 1.322(11) . ?
C14 C16 1.514(13) . ?
O15 C66 1.302(9) . ?
O16 C66 1.229(9) . ?
O17 C67 1.332(9) . ?
O17 C68 1.387(9) . ?
O18 C73 1.349(10) . ?
O18 C74 1.410(11) . ?
C18 C19 1.380(12) . ?
C18 C23 1.396(13) . ?
C19 C20 1.411(12) . ?
C20 C21 1.388(12) . ?
C20 C75 1.556(12) . ?
C21 C22 1.365(11) . ?
C21 C25 1.487(12) . ?
C22 C23 1.383(13) . ?
C25 C45 1.482(11) . ?
C26 C27 1.517(11) . ?
C27 C32 1.362(11) . ?
C27 C28 1.413(11) . ?
C28 C29 1.315(13) . ?
C29 C30 1.367(13) . ?
C30 O8A 1.354(14) . ?
C30 C31 1.414(14) . ?
C31 C32 1.388(12) . ?
C32 C51 1.482(11) . ?
C34 C35 1.571(18) . ?
C35 C36 1.405(12) . ?
C35 C40 1.454(11) . ?
C35 C34A 1.555(18) . ?
C36 C37 1.379(11) . ?
C37 C38 1.390(11) . ?
C37 C42 1.461(11) . ?
C38 C39 1.359(11) . ?
C39 C40 1.334(11) . ?
C39 C41 1.542(11) . ?
C41 O10A 1.265(14) . ?
C41 O9A 1.32(3) . ?
C43 C44 1.334(10) . ?
C43 C48 1.419(11) . ?
C44 C45 1.435(11) . ?
C45 C46 1.424(11) . ?
C46 C47 1.366(11) . ?
C46 C50 1.497(11) . ?
C47 C48 1.360(12) . ?
C50 C70 1.486(12) . ?
C51 C52 1.551(12) . ?
C52 C53 1.371(12) . ?
C52 C57 1.463(12) . ?
C53 C54 1.329(12) . ?
C54 C55 1.368(12) . ?
C55 C56 1.387(11) . ?
C56 C57 1.393(10) . ?
C59 C60 1.485(10) . ?
C60 C61 1.380(10) . ?
C60 C65 1.413(11) . ?
C61 C62 1.392(10) . ?
C62 C63 1.354(10) . ?
C62 C67 1.524(10) . ?
C63 C64 1.378(10) . ?
C64 C65 1.367(10) . ?
C64 C66 1.463(11) . ?
C68 C69 1.327(11) . ?
C68 C73 1.376(12) . ?
C69 C70 1.462(11) . ?
C70 C71 1.338(12) . ?
C71 C72 1.410(12) . ?
C71 C75 1.511(11) . ?
C72 C73 1.466(12) . ?
O8A C34A 1.186(17) . ?
N7S C8S 1.3900 . ?
N7S C12S 1.3900 . ?
C8S C9S 1.3900 . ?
C9S C10S 1.3900 . ?
C10S C11S 1.3900 . ?
C11S C12S 1.3900 . ?
N13S C14S 1.3900 . ?
N13S C18S 1.3900 . ?
C14S C15S 1.3900 . ?
C15S C16S 1.3900 . ?
C16S C17S 1.3900 . ?
C17S C18S 1.3900 . ?
N19S C20S 1.3900 . ?
N19S C24S 1.3900 . ?
C20S C21S 1.3900 . ?
C21S C22S 1.3900 . ?
C22S C23S 1.3900 . ?
C23S C24S 1.3900 . ?
N25S C26S 1.3900 . ?
N25S C30S 1.3900 . ?
C26S C27S 1.3900 . ?
C27S C28S 1.3900 . ?
C28S C29S 1.3900 . ?
C29S C30S 1.3900 . ?
N31S C32S 1.3900 . ?
N31S C36S 1.3900 . ?
C32S C33S 1.3900 . ?
C33S C34S 1.3900 . ?
C34S C35S 1.3900 . ?
C35S C36S 1.3900 . ?
O37S C38S 1.3068 . ?
