#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014300.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_7014300
loop_
_publ_author_name
'Zheng, Yue-Qing'
'Cheng, De-Yi'
'Liu, Bin-Bin'
'Huang, Wen-Xiang'
_publ_section_title
;
 New Cu(II) complexes based on the hydroxo-bridged dinuclear
 [Cu(OH)2Cu] units: step-like di- and trimerizations of [Cu(OH)2Cu]
 units.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              277
_journal_page_last               286
_journal_paper_doi               10.1039/b916719f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C50 H84 Cu4 N8 O30'
_chemical_formula_weight         1533.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.90(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.771(3)
_cell_length_b                   14.274(3)
_cell_length_c                   27.846(6)
_cell_measurement_reflns_used    31030
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      3.10
_cell_volume                     6651(2)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO Rigaku,1998)'
_computing_data_reduction        'CrystalStructure Rigaku/MSC,2002)'
_computing_molecular_graphics    'SHELXTL (Johnson,1976)'
_computing_publication_material  SHELXTL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω 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  0.1495
_diffrn_reflns_av_sigmaI/netI    0.1322
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            59457
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       0.0022(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         14730
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      5.196
_refine_ls_R_factor_all          0.1746
_refine_ls_R_factor_gt           0.1097
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0326P)²+94.5453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2449
_refine_ls_wR_factor_ref         0.2713
_reflns_number_gt                8437
_reflns_number_total             14730
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B916719F.TXT
_cod_data_source_block           3
_cod_original_cell_volume        6650(2)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7014300
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.0875(3) 0.1652(4) 0.4898(2) 0.0381(15) Uani 1 1 d . . .
Cu2 Cu 0.0613(3) 0.0661(4) 0.4760(2) 0.0367(15) Uani 1 1 d . . .
Cu3 Cu 0.4106(3) 0.3348(4) 0.5103(2) 0.0339(14) Uani 1 1 d . . .
Cu4 Cu 0.5622(3) 0.4328(4) 0.52703(19) 0.0320(14) Uani 1 1 d . . .
O1 O -0.0256(19) 0.124(2) 0.4385(11) 0.042(8) Uani 1 1 d . . .
H1 H -0.0123 0.1711 0.4220 0.050 Uiso 1 1 d . . .
O2 O -0.0102(18) 0.084(2) 0.5275(11) 0.034(7) Uani 1 1 d . . .
H2 H 0.0086 0.0982 0.5559 0.041 Uiso 1 1 d . . .
O3 O -0.020(2) 0.301(3) 0.4960(14) 0.059(10) Uani 1 1 d . . .
H3 H -0.0249 0.3374 0.4719 0.071 Uiso 1 1 d . . .
H4 H -0.0197 0.3341 0.5213 0.071 Uiso 1 1 d . . .
N1 N -0.165(3) 0.185(3) 0.5400(15) 0.042(10) Uani 1 1 d . . .
N2 N -0.185(3) 0.195(3) 0.4468(15) 0.047(11) Uani 1 1 d . . .
C1 C -0.150(3) 0.186(4) 0.587(2) 0.051(14) Uani 1 1 d . . .
H1A H -0.0967 0.1802 0.5987 0.062 Uiso 1 1 calc R . .
C2 C -0.209(4) 0.194(4) 0.620(2) 0.056(15) Uani 1 1 d . . .
H2A H -0.1961 0.1894 0.6524 0.067 Uiso 1 1 calc R . .
C3 C -0.284(3) 0.210(4) 0.603(2) 0.055(15) Uani 1 1 d . . .
H3A H -0.3242 0.2190 0.6241 0.065 Uiso 1 1 calc R . .
C4 C -0.303(3) 0.213(4) 0.552(2) 0.056(15) Uani 1 1 d . . .
H4A H -0.3557 0.2218 0.5402 0.067 Uiso 1 1 calc R . .
C5 C -0.243(3) 0.202(3) 0.521(2) 0.042(12) Uani 1 1 d . . .
C6 C -0.253(3) 0.206(3) 0.470(2) 0.045(12) Uani 1 1 d . . .
C7 C -0.327(3) 0.217(4) 0.444(2) 0.053(14) Uani 1 1 d . . .
H7A H -0.3738 0.2232 0.4595 0.063 Uiso 1 1 calc R . .
C8 C -0.328(4) 0.220(5) 0.395(3) 0.07(2) Uani 1 1 d . . .
H8A H -0.3764 0.2270 0.3767 0.087 Uiso 1 1 calc R . .
C9 C -0.258(4) 0.212(5) 0.371(2) 0.065(17) Uani 1 1 d . . .
H9A H -0.2581 0.2159 0.3376 0.078 Uiso 1 1 calc R . .
C10 C -0.189(4) 0.198(4) 0.399(2) 0.058(15) Uani 1 1 d . . .
H10A H -0.1415 0.1889 0.3840 0.070 Uiso 1 1 calc R . .
N3 N 0.132(2) 0.058(3) 0.4221(15) 0.043(10) Uani 1 1 d . . .
N4 N 0.166(2) 0.044(3) 0.5142(13) 0.038(9) Uani 1 1 d . . .
C11 C 0.110(3) 0.061(4) 0.3760(19) 0.048(13) Uani 1 1 d . . .
H11A H 0.0561 0.0651 0.3670 0.058 Uiso 1 1 calc R . .
C12 C 0.163(4) 0.057(5) 0.340(2) 0.068(18) Uani 1 1 d . . .
H12A H 0.1449 0.0604 0.3079 0.082 Uiso 1 1 calc R . .
C13 C 0.242(4) 0.050(5) 0.353(2) 0.08(2) Uani 1 1 d . . .
H13A H 0.2793 0.0457 0.3299 0.092 Uiso 1 1 calc R . .
C14 C 0.269(3) 0.048(4) 0.402(2) 0.053(14) Uani 1 1 d . . .
H14A H 0.3228 0.0457 0.4118 0.064 Uiso 1 1 calc R . .
C15 C 0.212(3) 0.051(3) 0.4361(18) 0.040(11) Uani 1 1 d . . .
C16 C 0.231(3) 0.045(3) 0.488(2) 0.047(13) Uani 1 1 d . . .
C17 C 0.308(3) 0.042(4) 0.510(2) 0.059(15) Uani 1 1 d . . .
H17A H 0.3517 0.0438 0.4914 0.070 Uiso 1 1 calc R . .
C18 C 0.317(4) 0.036(4) 0.558(2) 0.063(16) Uani 1 1 d . . .
H18A H 0.3687 0.0347 0.5731 0.076 Uiso 1 1 calc R . .
C19 C 0.252(4) 0.032(4) 0.586(2) 0.054(14) Uani 1 1 d . . .
H19A H 0.2582 0.0253 0.6192 0.064 Uiso 1 1 calc R . .
C20 C 0.179(3) 0.038(3) 0.5625(19) 0.046(12) Uani 1 1 d . . .
H20A H 0.1342 0.0371 0.5807 0.055 Uiso 1 1 calc R . .
O4 O 0.4810(19) 0.376(2) 0.5630(11) 0.036(7) Uani 1 1 d . . .
H5 H 0.4989 0.3286 0.5789 0.043 Uiso 1 1 d . . .
O5 O 0.4813(18) 0.414(2) 0.4738(10) 0.034(7) Uani 1 1 d . . .
H6 H 0.4956 0.4230 0.4453 0.041 Uiso 1 1 d . . .
O6 O 0.479(3) 0.201(2) 0.5034(13) 0.057(10) Uani 1 1 d . . .
H7 H 0.4795 0.1747 0.5291 0.068 Uiso 1 1 d . . .
H8 H 0.4744 0.1641 0.4812 0.068 Uiso 1 1 d . . .
N5 N 0.319(2) 0.304(3) 0.5509(14) 0.037(9) Uani 1 1 d . . .
N6 N 0.325(2) 0.313(3) 0.4576(14) 0.036(9) Uani 1 1 d . . .
C21 C 0.321(4) 0.303(4) 0.598(2) 0.052(14) Uani 1 1 d . . .
H21A H 0.3710 0.3090 0.6149 0.078 Uiso 1 1 calc R . .
C22 C 0.255(4) 0.292(4) 0.624(2) 0.056(15) Uani 1 1 d . . .
H22A H 0.2604 0.2918 0.6577 0.084 Uiso 1 1 calc R . .
C23 C 0.183(4) 0.283(4) 0.600(2) 0.066(17) Uani 1 1 d . . .
H23A H 0.1372 0.2746 0.6171 0.098 Uiso 1 1 calc R . .
C24 C 0.176(3) 0.285(4) 0.549(2) 0.053(14) Uani 1 1 d . . .
H24A H 0.1266 0.2795 0.5315 0.079 Uiso 1 1 calc R . .
C25 C 0.246(3) 0.297(3) 0.5264(18) 0.041(12) Uani 1 1 d . . .
C26 C 0.251(3) 0.300(3) 0.4732(17) 0.038(11) Uani 1 1 d . . .
C27 C 0.184(3) 0.290(4) 0.440(2) 0.053(14) Uani 1 1 d . . .
H27A H 0.1334 0.2809 0.4504 0.080 Uiso 1 1 calc R . .
C28 C 0.197(3) 0.294(4) 0.392(2) 0.054(15) Uani 1 1 d . . .
H28A H 0.1534 0.2879 0.3694 0.081 Uiso 1 1 calc R . .
C29 C 0.270(4) 0.306(4) 0.3766(19) 0.054(15) Uani 1 1 d . . .
H29A H 0.2783 0.3081 0.3439 0.081 Uiso 1 1 calc R . .
C30 C 0.334(3) 0.315(4) 0.4103(18) 0.045(12) Uani 1 1 d . . .
H30A H 0.3855 0.3233 0.3999 0.067 Uiso 1 1 calc R . .
N7 N 0.661(2) 0.454(2) 0.4898(13) 0.033(8) Uani 1 1 d . . .
N8 N 0.643(2) 0.443(3) 0.5821(13) 0.033(8) Uani 1 1 d . . .
C31 C 0.663(3) 0.459(3) 0.4422(18) 0.045(12) Uani 1 1 d . . .
H31A H 0.6151 0.4619 0.4234 0.067 Uiso 1 1 calc R . .
C32 C 0.733(3) 0.461(4) 0.420(2) 0.048(13) Uani 1 1 d . . .
H32A H 0.7320 0.4637 0.3865 0.073 Uiso 1 1 calc R . .
C33 C 0.803(4) 0.460(4) 0.447(2) 0.061(16) Uani 1 1 d . . .
H33A H 0.8511 0.4626 0.4322 0.092 Uiso 1 1 calc R . .
C34 C 0.803(3) 0.455(4) 0.499(2) 0.057(15) Uani 1 1 d . . .
H34A H 0.8506 0.4541 0.5182 0.085 Uiso 1 1 calc R . .
C35 C 0.729(3) 0.453(3) 0.5173(19) 0.043(12) Uani 1 1 d . . .
C36 C 0.720(3) 0.450(3) 0.5699(17) 0.040(11) Uani 1 1 d . . .
C37 C 0.783(4) 0.454(4) 0.605(2) 0.053(14) Uani 1 1 d . . .
H37A H 0.8357 0.4574 0.5957 0.079 Uiso 1 1 calc R . .
C38 C 0.768(4) 0.452(4) 0.652(2) 0.067(18) Uani 1 1 d . . .
H38A H 0.8091 0.4544 0.6761 0.100 Uiso 1 1 calc R . .
C39 C 0.689(4) 0.447(4) 0.6642(19) 0.057(15) Uani 1 1 d . . .
H39A H 0.6769 0.4462 0.6963 0.086 Uiso 1 1 calc R . .
C40 C 0.629(3) 0.443(3) 0.6284(17) 0.045(12) Uani 1 1 d . . .
H40A H 0.5760 0.4406 0.6368 0.067 Uiso 1 1 calc R . .
O7 O 0.702(3) 0.643(4) 0.755(2) 0.094(17) Uani 1 1 d . A .
O8 O 0.701(3) 0.502(3) 0.7870(15) 0.073(12) Uani 1 1 d . A .
C41 C 0.667(4) 0.581(6) 0.778(2) 0.070(18) Uani 1 1 d D . .
C42A C 0.587(5) 0.616(7) 0.792(4) 0.06(3) Uiso 0.60(9) 1 d PD A 1
H42A H 0.5601 0.6443 0.7639 0.077 Uiso 0.60(9) 1 calc PR A 1
H42D H 0.5965 0.6653 0.8160 0.077 Uiso 0.60(9) 1 calc PR A 1
C42B C 0.604(7) 0.584(12) 0.816(5) 0.07(5) Uiso 0.40(9) 1 d PD A 2
H42B H 0.6059 0.5260 0.8338 0.080 Uiso 0.40(9) 1 calc PR A 2
H42C H 0.6162 0.6350 0.8382 0.080 Uiso 0.40(9) 1 calc PR A 2
C43A C 0.533(5) 0.545(6) 0.812(3) 0.05(3) Uiso 0.60(9) 1 d PD A 1
H43A H 0.5607 0.5120 0.8385 0.062 Uiso 0.60(9) 1 calc PR A 1
H43B H 0.5176 0.4992 0.7871 0.062 Uiso 0.60(9) 1 calc PR A 1
C43B C 0.522(7) 0.598(15) 0.793(5) 0.08(6) Uiso 0.40(9) 1 d PD A 2
H43C H 0.5116 0.5503 0.7682 0.101 Uiso 0.40(9) 1 calc PR A 2
H43D H 0.5186 0.6585 0.7774 0.101 Uiso 0.40(9) 1 calc PR A 2
C44 C 0.458(3) 0.591(4) 0.8290(19) 0.053(14) Uani 1 1 d D . .
H44A H 0.4354 0.6321 0.8040 0.080 Uiso 1 1 calc R A 1
H44B H 0.4192 0.5433 0.8351 0.080 Uiso 1 1 calc R A 1
C45 C 0.477(3) 0.647(4) 0.8742(18) 0.044(12) Uani 1 1 d . A .
O9 O 0.485(3) 0.606(3) 0.9129(13) 0.061(11) Uani 1 1 d . . .
O10 O 0.480(2) 0.735(2) 0.8713(13) 0.052(9) Uani 1 1 d . . .
O11 O -0.280(4) 0.449(4) 0.275(2) 0.11(2) Uani 1 1 d . A .
O12 O -0.224(3) 0.586(3) 0.2726(18) 0.076(13) Uani 1 1 d . A .
C46 C -0.221(4) 0.499(6) 0.277(2) 0.071(19) Uani 1 1 d D . .
C47A C -0.154(7) 0.435(9) 0.298(6) 0.06(4) Uiso 0.40(9) 1 d PD A 1
H47A H -0.1723 0.4022 0.3256 0.073 Uiso 0.40(9) 1 calc PR A 1
H47B H -0.1433 0.3881 0.2739 0.073 Uiso 0.40(9) 1 calc PR A 1
C47B C -0.135(5) 0.464(8) 0.275(3) 0.06(3) Uiso 0.60(9) 1 d PD A 2
H47C H -0.1328 0.4123 0.2527 0.074 Uiso 0.60(9) 1 calc PR A 2
H47D H -0.1007 0.5138 0.2649 0.074 Uiso 0.60(9) 1 calc PR A 2
C48A C -0.076(6) 0.483(8) 0.313(5) 0.05(4) Uiso 0.40(9) 1 d PD A 1
H48A H -0.0849 0.5274 0.3386 0.063 Uiso 0.40(9) 1 calc PR A 1
H48B H -0.0578 0.5181 0.2859 0.063 Uiso 0.40(9) 1 calc PR A 1
C48B C -0.107(5) 0.432(9) 0.325(4) 0.08(4) Uiso 0.60(9) 1 d PD A 2
H48C H -0.1356 0.3754 0.3322 0.093 Uiso 0.60(9) 1 calc PR A 2
H48D H -0.1199 0.4798 0.3477 0.093 Uiso 0.60(9) 1 calc PR A 2
C49 C -0.015(4) 0.412(5) 0.330(2) 0.070(19) Uani 1 1 d D . .
H49A H 0.0364 0.4436 0.3289 0.104 Uiso 1 1 calc R A 1
H49B H -0.0158 0.3647 0.3049 0.104 Uiso 1 1 calc R A 1
C50 C -0.010(3) 0.358(5) 0.377(2) 0.053(14) Uani 1 1 d . A .
O13 O -0.004(2) 0.271(3) 0.3756(14) 0.058(10) Uani 1 1 d . . .
O14 O -0.011(3) 0.404(3) 0.4154(15) 0.072(13) Uani 1 1 d . . .
OW1 O 0.865(4) 0.299(5) 0.7214(18) 0.11(2) Uani 1 1 d D . .
H9 H 0.8950 0.2938 0.7496 0.131 Uiso 1 1 d D . .
H10 H 0.8223 0.2958 0.7378 0.131 Uiso 1 1 d D . .
OW2 O -0.416(4) 0.480(4) 0.324(2) 0.11(2) Uani 1 1 d D . .
H11 H -0.4313 0.5170 0.3085 0.135 Uiso 1 1 d D . .
H12 H -0.3737 0.4664 0.3115 0.135 Uiso 1 1 d D . .
OW3 O 0.872(3) 0.496(4) 0.808(2) 0.101(18) Uani 1 1 d D . .
H13 H 0.8192 0.4872 0.8012 0.121 Uiso 1 1 d D . .
H14 H 0.9035 0.4477 0.8109 0.121 Uiso 1 1 d D . .
OW4 O 0.853(3) 0.633(4) 0.7303(18) 0.088(15) Uani 1 1 d D . .
H15 H 0.8787 0.5869 0.7442 0.105 Uiso 1 1 d D . .
H16 H 0.8050 0.6495 0.7408 0.105 Uiso 1 1 d D . .
OW5 O -0.279(3) 0.276(3) 0.2355(19) 0.090(15) Uani 1 1 d D . .
H17 H -0.2738 0.3347 0.2467 0.108 Uiso 1 1 d D . .
H18 H -0.3195 0.2446 0.2455 0.108 Uiso 1 1 d D . .
OW6 O -0.097(3) 0.700(3) 0.2638(18) 0.088(15) Uani 1 1 d D . .
H19 H -0.1198 0.7040 0.2916 0.106 Uiso 1 1 d D . .
H20 H -0.1338 0.6709 0.2437 0.106 Uiso 1 1 d D . .
OW7 O -0.012(3) 0.297(3) 0.6625(15) 0.077(13) Uani 1 1 d . . .
H21 H -0.0378 0.2817 0.6826 0.092 Uiso 1 1 d . . .
H22 H -0.0428 0.3090 0.6409 0.092 Uiso 1 1 d . . .
OW8 O -0.360(3) 0.683(3) 0.2431(15) 0.065(11) Uani 1 1 d D . .
H23 H -0.3409 0.7389 0.2528 0.079 Uiso 1 1 d D . .
H24 H -0.3163 0.6525 0.2529 0.079 Uiso 1 1 d D . .
OW9 O -0.026(3) 0.159(3) 0.2986(16) 0.079(13) Uani 1 1 d . . .
H25 H 0.0100 0.1724 0.2839 0.095 Uiso 1 1 d . . .
H26 H -0.0334 0.1952 0.3186 0.095 Uiso 1 1 d . . .
OW10 O 0.037(3) 0.117(3) 0.6277(16) 0.075(13) Uani 1 1 d D . .
H27 H 0.0712 0.0993 0.6515 0.090 Uiso 1 1 d D . .
H28 H 0.0299 0.1611 0.6495 0.090 Uiso 1 1 d D . .
OW11 O 0.507(3) 0.850(3) 0.7955(14) 0.062(11) Uani 1 1 d D . .
H29 H 0.4977 0.8085 0.8183 0.074 Uiso 1 1 d D . .
H30 H 0.5457 0.8511 0.7763 0.074 Uiso 1 1 d D . .
OW12 O 0.472(3) 0.319(3) 0.8348(14) 0.068(12) Uani 1 1 d . . .
H31 H 0.5140 0.3243 0.8265 0.081 Uiso 1 1 d . . .
H32 H 0.4476 0.3061 0.8104 0.081 Uiso 1 1 d . . .
OW13 O -0.020(3) 0.409(3) 0.5771(15) 0.072(12) Uani 1 1 d D . .
H33 H 0.0031 0.4559 0.5931 0.086 Uiso 1 1 d D . .
H34 H -0.0440 0.3816 0.6010 0.086 Uiso 1 1 d D . .
OW14 O 0.491(3) 0.641(3) 0.6233(14) 0.063(11) Uani 1 1 d . . .
H35 H 0.4993 0.6932 0.6310 0.075 Uiso 1 1 d . . .
H36 H 0.4593 0.6182 0.6402 0.075 Uiso 1 1 d . . .
OW15 O 0.471(3) 0.415(3) 0.9242(13) 0.067(12) Uani 1 1 d . . .
H37 H 0.4906 0.4609 0.9132 0.081 Uiso 1 1 d . . .
H38 H 0.4385 0.4003 0.9001 0.081 Uiso 1 1 d . . .
OW16 O 0.608(3) 0.341(3) 0.7789(14) 0.063(11) Uani 1 1 d . . .
H39 H 0.5700 0.3376 0.7600 0.076 Uiso 1 1 d . . .
H40 H 0.6342 0.3830 0.7710 0.076 Uiso 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'
Cu Cu 0.2630 1.2660 '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
O1 Cu1 O2 81.2(13) . . ?
O1 Cu1 N1 168.6(16) . . ?
O2 Cu1 N1 98.2(15) . . ?
O1 Cu1 N2 94.7(16) . . ?
O2 Cu1 N2 156.5(16) . . ?
N1 Cu1 N2 81.2(18) . . ?
O1 Cu1 O3 91.3(15) . . ?
O2 Cu1 O3 98.8(14) . . ?
N1 Cu1 O3 100.0(16) . . ?
N2 Cu1 O3 104.5(16) . . ?
O1 Cu1 Cu2 40.6(9) . . ?
O2 Cu1 Cu2 41.7(9) . . ?
N1 Cu1 Cu2 139.9(12) . . ?
N2 Cu1 Cu2 134.0(13) . . ?
O3 Cu1 Cu2 89.6(11) . . ?
O1 Cu1 Cu2 81.2(10) . 3_556 ?
O2 Cu1 Cu2 39.6(9) . 3_556 ?
N1 Cu1 Cu2 91.0(12) . 3_556 ?
N2 Cu1 Cu2 116.9(13) . 3_556 ?
O3 Cu1 Cu2 138.3(11) . 3_556 ?
Cu2 Cu1 Cu2 58.6(2) . 3_556 ?
O1 Cu2 O2 82.1(13) . . ?
O1 Cu2 N3 95.1(15) . . ?
O2 Cu2 N3 175.7(15) . . ?
O1 Cu2 N4 162.8(16) . . ?
O2 Cu2 N4 100.9(14) . . ?
N3 Cu2 N4 80.9(16) . . ?
O1 Cu2 O2 96.4(13) . 3_556 ?
O2 Cu2 O2 84.6(12) . 3_556 ?
N3 Cu2 O2 98.9(14) . 3_556 ?
N4 Cu2 O2 100.7(14) . 3_556 ?
O1 Cu2 Cu1 40.4(10) . . ?
O2 Cu2 Cu1 42.7(9) . . ?
N3 Cu2 Cu1 133.9(12) . . ?
N4 Cu2 Cu1 136.7(11) . . ?
O2 Cu2 Cu1 97.9(8) 3_556 . ?
O1 Cu2 Cu2 89.8(10) . 3_556 ?
O2 Cu2 Cu2 46.7(9) . 3_556 ?
N3 Cu2 Cu2 136.8(12) . 3_556 ?
N4 Cu2 Cu2 104.6(12) . 3_556 ?
O2 Cu2 Cu2 37.9(8) 3_556 3_556 ?
Cu1 Cu2 Cu2 69.3(2) . 3_556 ?
O1 Cu2 Cu1 129.7(11) . 3_556 ?
O2 Cu2 Cu1 89.7(9) . 3_556 ?
N3 Cu2 Cu1 94.6(12) . 3_556 ?
N4 Cu2 Cu1 67.4(12) . 3_556 ?
O2 Cu2 Cu1 33.3(8) 3_556 3_556 ?
Cu1 Cu2 Cu1 121.4(2) . 3_556 ?
Cu2 Cu2 Cu1 52.1(2) 3_556 3_556 ?
O4 Cu3 O5 81.7(12) . . ?
O4 Cu3 N6 169.4(15) . . ?
O5 Cu3 N6 98.1(14) . . ?
O4 Cu3 N5 95.3(14) . . ?
O5 Cu3 N5 157.2(14) . . ?
N6 Cu3 N5 80.7(16) . . ?
O4 Cu3 O6 92.0(14) . . ?
O5 Cu3 O6 96.6(14) . . ?
N6 Cu3 O6 98.5(15) . . ?
N5 Cu3 O6 106.1(15) . . ?
O4 Cu3 Cu4 40.7(9) . . ?
O5 Cu3 Cu4 42.0(9) . . ?
N6 Cu3 Cu4 140.1(11) . . ?
N5 Cu3 Cu4 134.9(11) . . ?
O6 Cu3 Cu4 88.6(11) . . ?
O4 Cu4 O5 81.8(13) . . ?
O4 Cu4 N8 95.8(14) . . ?
O5 Cu4 N8 176.3(14) . . ?
O4 Cu4 N7 163.2(14) . . ?
O5 Cu4 N7 100.4(14) . . ?
N8 Cu4 N7 81.1(15) . . ?
O4 Cu4 O5 99.8(12) . 3_666 ?
O5 Cu4 O5 85.3(12) . 3_666 ?
N8 Cu4 O5 97.9(13) . 3_666 ?
N7 Cu4 O5 97.0(13) . 3_666 ?
O4 Cu4 Cu3 40.5(9) . . ?
O5 Cu4 Cu3 42.3(9) . . ?
N8 Cu4 Cu3 134.8(11) . . ?
N7 Cu4 Cu3 136.1(10) . . ?
O5 Cu4 Cu3 100.4(8) 3_666 . ?
O4 Cu4 Cu4 92.0(10) . 3_666 ?
O5 Cu4 Cu4 46.9(9) . 3_666 ?
N8 Cu4 Cu4 136.2(11) . 3_666 ?
N7 Cu4 Cu4 101.6(11) . 3_666 ?
O5 Cu4 Cu4 38.4(7) 3_666 3_666 ?
Cu3 Cu4 Cu4 70.9(2) . 3_666 ?
Cu1 O1 Cu2 99.1(14) . . ?
Cu1 O1 H1 109.6 . . ?
Cu2 O1 H1 114.6 . . ?
Cu2 O2 Cu1 95.7(13) . . ?
Cu2 O2 Cu2 95.4(12) . 3_556 ?
Cu1 O2 Cu2 107.0(13) . 3_556 ?
Cu2 O2 H2 120.4 . . ?
Cu1 O2 H2 122.3 . . ?
Cu2 O2 H2 112.0 3_556 . ?
Cu1 O3 H3 116.3 . . ?
Cu1 O3 H4 121.2 . . ?
H3 O3 H4 107.5 . . ?
C1 N1 C5 119(5) . . ?
C1 N1 Cu1 128(4) . . ?
C5 N1 Cu1 114(3) . . ?
C10 N2 C6 119(5) . . ?
C10 N2 Cu1 126(4) . . ?
C6 N2 Cu1 115(3) . . ?
N1 C1 C2 123(5) . . ?
N1 C1 H1A 118.3 . . ?
C2 C1 H1A 118.3 . . ?
C3 C2 C1 119(6) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 119(5) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C5 C4 C3 120(5) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 N1 119(5) . . ?
C4 C5 C6 126(5) . . ?
N1 C5 C6 115(4) . . ?
N2 C6 C7 121(5) . . ?
N2 C6 C5 115(5) . . ?
C7 C6 C5 124(5) . . ?
C8 C7 C6 118(6) . . ?
C8 C7 H7A 121.0 . . ?
C6 C7 H7A 121.0 . . ?
C7 C8 C9 121(6) . . ?
C7 C8 H8A 119.4 . . ?
C9 C8 H8A 119.4 . . ?
C10 C9 C8 117(6) . . ?
C10 C9 H9A 121.6 . . ?
C8 C9 H9A 121.6 . . ?
N2 C10 C9 124(6) . . ?
N2 C10 H10A 118.2 . . ?
C9 C10 H10A 118.2 . . ?
C11 N3 C15 119(5) . . ?
C11 N3 Cu2 126(4) . . ?
C15 N3 Cu2 115(3) . . ?
C20 N4 C16 118(4) . . ?
C20 N4 Cu2 127(3) . . ?
C16 N4 Cu2 115(3) . . ?
N3 C11 C12 124(5) . . ?
N3 C11 H11A 118.1 . . ?
C12 C11 H11A 118.1 . . ?
C13 C12 C11 118(6) . . ?
C13 C12 H12A 120.9 . . ?
C11 C12 H12A 120.9 . . ?
C12 C13 C14 120(6) . . ?
C12 C13 H13A 120.1 . . ?
C14 C13 H13A 120.1 . . ?
C15 C14 C13 119(5) . . ?
C15 C14 H14A 120.6 . . ?
C13 C14 H14A 120.6 . . ?
C14 C15 N3 121(5) . . ?
C14 C15 C16 124(5) . . ?
N3 C15 C16 115(4) . . ?
N4 C16 C17 121(5) . . ?
N4 C16 C15 114(4) . . ?
C17 C16 C15 125(5) . . ?
C18 C17 C16 119(6) . . ?
C18 C17 H17A 120.4 . . ?
C16 C17 H17A 120.4 . . ?
C17 C18 C19 121(6) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C20 C19 C18 117(5) . . ?
C20 C19 H19A 121.4 . . ?
C18 C19 H19A 121.4 . . ?
N4 C20 C19 124(5) . . ?
N4 C20 H20A 118.1 . . ?
C19 C20 H20A 118.1 . . ?
Cu3 O4 Cu4 98.8(14) . . ?
Cu3 O4 H5 109.4 . . ?
Cu4 O4 H5 111.7 . . ?
Cu4 O5 Cu3 95.7(13) . . ?
Cu4 O5 Cu4 94.7(12) . 3_666 ?
Cu3 O5 Cu4 110.4(14) . 3_666 ?
Cu4 O5 H6 117.4 . . ?
Cu3 O5 H6 141.3 . . ?
Cu4 O5 H6 87.6 3_666 . ?
Cu3 O6 H7 107.1 . . ?
Cu3 O6 H8 126.6 . . ?
H7 O6 H8 111.5 . . ?
C21 N5 C25 118(5) . . ?
C21 N5 Cu3 126(4) . . ?
C25 N5 Cu3 115(3) . . ?
C30 N6 C26 120(4) . . ?
C30 N6 Cu3 126(3) . . ?
C26 N6 Cu3 114(3) . . ?
N5 C21 C22 124(6) . . ?
N5 C21 H21A 118.1 . . ?
C22 C21 H21A 118.1 . . ?
C23 C22 C21 119(6) . . ?
C23 C22 H22A 120.7 . . ?
C21 C22 H22A 120.7 . . ?
C22 C23 C24 120(5) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C25 C24 C23 116(5) . . ?
C25 C24 H24A 121.8 . . ?
C23 C24 H24A 121.8 . . ?
N5 C25 C24 123(5) . . ?
N5 C25 C26 113(4) . . ?
C24 C25 C26 124(5) . . ?
N6 C26 C27 120(5) . . ?
N6 C26 C25 116(4) . . ?
C27 C26 C25 124(5) . . ?
C28 C27 C26 118(5) . . ?
C28 C27 H27A 120.9 . . ?
C26 C27 H27A 120.9 . . ?
C29 C28 C27 121(5) . . ?
C29 C28 H28A 119.4 . . ?
C27 C28 H28A 119.4 . . ?
C28 C29 C30 119(5) . . ?
C28 C29 H29A 120.5 . . ?
C30 C29 H29A 120.5 . . ?
N6 C30 C29 122(5) . . ?
N6 C30 H30A 119.2 . . ?
C29 C30 H30A 119.2 . . ?
C31 N7 C35 120(4) . . ?
C31 N7 Cu4 127(3) . . ?
C35 N7 Cu4 113(3) . . ?
C40 N8 C36 119(4) . . ?
C40 N8 Cu4 126(3) . . ?
C36 N8 Cu4 115(3) . . ?
N7 C31 C32 123(5) . . ?
N7 C31 H31A 118.7 . . ?
C32 C31 H31A 118.7 . . ?
C31 C32 C33 119(5) . . ?
C31 C32 H32A 120.4 . . ?
C33 C32 H32A 120.4 . . ?
C32 C33 C34 120(5) . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C35 C34 C33 116(5) . . ?
C35 C34 H34A 122.2 . . ?
C33 C34 H34A 122.2 . . ?
N7 C35 C34 123(5) . . ?
N7 C35 C36 116(4) . . ?
C34 C35 C36 121(5) . . ?
N8 C36 C37 121(5) . . ?
N8 C36 C35 114(4) . . ?
C37 C36 C35 125(5) . . ?
C38 C37 C36 119(6) . . ?
C38 C37 H37A 120.5 . . ?
C36 C37 H37A 120.5 . . ?
C37 C38 C39 119(5) . . ?
C37 C38 H38A 120.6 . . ?
C39 C38 H38A 120.6 . . ?
C40 C39 C38 120(5) . . ?
C40 C39 H39A 120.2 . . ?
C38 C39 H39A 120.2 . . ?
N8 C40 C39 122(5) . . ?
N8 C40 H40A 119.0 . . ?
C39 C40 H40A 119.0 . . ?
O7 C41 O8 120(6) . . ?
O7 C41 C42A 111(7) . . ?
O8 C41 C42A 129(7) . . ?
O7 C41 C42B 135(9) . . ?
O8 C41 C42B 102(8) . . ?
C42A C41 C42B 32(6) . . ?
C41 C42A C43A 117(7) . . ?
C41 C42A H42A 108.1 . . ?
C43A C42A H42A 108.2 . . ?
C41 C42A H42D 108.1 . . ?
C43A C42A H42D 108.1 . . ?
H42A C42A H42D 107.3 . . ?
C43B C42B C41 112(9) . . ?
C43B C42B H42B 109.1 . . ?
C41 C42B H42B 109.1 . . ?
C43B C42B H42C 109.3 . . ?
C41 C42B H42C 109.3 . . ?
H42B C42B H42C 107.9 . . ?
C42A C43A C44 111(6) . . ?
C42A C43A H43A 109.5 . . ?
C44 C43A H43A 109.5 . . ?
C42A C43A H43B 109.4 . . ?
C44 C43A H43B 109.5 . . ?
H43A C43A H43B 108.1 . . ?
C42B C43B C44 112(9) . . ?
C42B C43B H43C 109.3 . . ?
C44 C43B H43C 109.2 . . ?
C42B C43B H43D 109.0 . . ?
C44 C43B H43D 109.2 . . ?
H43C C43B H43D 107.9 . . ?
C45 C44 C43A 111(6) . . ?
C45 C44 C43B 114(8) . . ?
C43A C44 C43B 36(7) . . ?
C45 C44 H44A 109.4 . . ?
C43A C44 H44A 109.4 . . ?
C43B C44 H44A 75.4 . . ?
C45 C44 H44B 109.4 . . ?
C43A C44 H44B 109.4 . . ?
C43B C44 H44B 132.4 . . ?
H44A C44 H44B 108.0 . . ?
O9 C45 O10 122(5) . . ?
O9 C45 C44 119(5) . . ?
O10 C45 C44 119(5) . . ?
O11 C46 O12 123(6) . . ?
O11 C46 C47B 125(8) . . ?
O12 C46 C47B 110(7) . . ?
O11 C46 C47A 104(8) . . ?
O12 C46 C47A 131(7) . . ?
C47B C46 C47A 32(6) . . ?
C48A C47A C46 115(9) . . ?
C48A C47A H47A 108.5 . . ?
C46 C47A H47A 108.5 . . ?
C48A C47A H47B 108.4 . . ?
C46 C47A H47B 108.4 . . ?
H47A C47A H47B 107.5 . . ?
C48B C47B C46 107(7) . . ?
C48B C47B H47C 110.3 . . ?
C46 C47B H47C 110.3 . . ?
C48B C47B H47D 110.1 . . ?
C46 C47B H47D 110.2 . . ?
H47C C47B H47D 108.5 . . ?
C47A C48A C49 110(8) . . ?
C47A C48A H48A 109.7 . . ?
C49 C48A H48A 109.7 . . ?
C47A C48A H48B 109.7 . . ?
C49 C48A H48B 109.7 . . ?
H48A C48A H48B 108.2 . . ?
C47B C48B C49 113(7) . . ?
C47B C48B H48C 109.0 . . ?
C49 C48B H48C 109.0 . . ?
C47B C48B H48D 109.1 . . ?
C49 C48B H48D 109.1 . . ?
H48C C48B H48D 107.8 . . ?
C48A C49 C50 128(7) . . ?
C48A C49 C48B 36(6) . . ?
C50 C49 C48B 100(6) . . ?
C48A C49 H49A 105.4 . . ?
C50 C49 H49A 105.4 . . ?
C48B C49 H49A 141.1 . . ?
C48A C49 H49B 105.4 . . ?
C50 C49 H49B 105.4 . . ?
C48B C49 H49B 95.1 . . ?
H49A C49 H49B 106.0 . . ?
O13 C50 O14 123(6) . . ?
O13 C50 C49 119(5) . . ?
O14 C50 C49 118(6) . . ?
H9 OW1 H10 88.2 . . ?
H11 OW2 H12 102.1 . . ?
H13 OW3 H14 119.4 . . ?
H15 OW4 H16 118.9 . . ?
H17 OW5 H18 115.0 . . ?
H19 OW6 H20 104.1 . . ?
H21 OW7 H22 104.9 . . ?
H23 OW8 H24 94.5 . . ?
H25 OW9 H26 112.2 . . ?
H27 OW10 H28 78.5 . . ?
H29 OW11 H30 128.3 . . ?
H31 OW12 H32 101.3 . . ?
H33 OW13 H34 99.4 . . ?
H35 OW14 H36 110.0 . . ?
H37 OW15 H38 98.5 . . ?
H39 OW16 H40 107.8 . . ?
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 O1 1.91(3) . ?
Cu1 O2 1.99(3) . ?
Cu1 N1 1.99(4) . ?
Cu1 N2 2.01(4) . ?
Cu1 O3 2.25(4) . ?
Cu1 Cu2 2.917(8) . ?
Cu1 Cu2 3.456(8) 3_556 ?
Cu2 O1 1.92(3) . ?
Cu2 O2 1.95(3) . ?
Cu2 N3 1.98(4) . ?
Cu2 N4 2.02(4) . ?
Cu2 O2 2.31(3) 3_556 ?
Cu2 Cu2 3.155(12) 3_556 ?
Cu2 Cu1 3.456(8) 3_556 ?
Cu3 O4 1.91(3) . ?
Cu3 O5 1.97(3) . ?
Cu3 N6 2.01(4) . ?
Cu3 N5 2.02(4) . ?
Cu3 O6 2.24(4) . ?
Cu3 Cu4 2.913(8) . ?
Cu4 O4 1.92(3) . ?
Cu4 O5 1.96(3) . ?
Cu4 N8 1.99(4) . ?
Cu4 N7 2.03(4) . ?
Cu4 O5 2.30(3) 3_666 ?
Cu4 Cu4 3.143(11) 3_666 ?
O1 H1 0.8514 . ?
O2 Cu2 2.31(3) 3_556 ?
O2 H2 0.8555 . ?
O3 H3 0.8502 . ?
O3 H4 0.8503 . ?
N1 C1 1.30(6) . ?
N1 C5 1.41(6) . ?
N2 C10 1.32(7) . ?
N2 C6 1.35(7) . ?
C1 C2 1.40(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.33(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.42(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.37(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.43(8) . ?
C6 C7 1.40(7) . ?
C7 C8 1.37(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.39(10) . ?
C8 H8A 0.9300 . ?
C9 C10 1.37(8) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
N3 C11 1.31(6) . ?
N3 C15 1.37(6) . ?
N4 C20 1.35(6) . ?
N4 C16 1.35(7) . ?
C11 C12 1.38(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.36(9) . ?
C12 H12A 0.9300 . ?
C13 C14 1.40(8) . ?
C13 H13A 0.9300 . ?
C14 C15 1.38(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.46(7) . ?
C16 C17 1.38(7) . ?
C17 C18 1.35(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.38(8) . ?
C18 H18A 0.9300 . ?
C19 C20 1.36(7) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
O4 H5 0.8527 . ?
O5 Cu4 2.30(3) 3_666 ?
O5 H6 0.8547 . ?
O6 H7 0.8101 . ?
O6 H8 0.8103 . ?
N5 C21 1.31(6) . ?
N5 C25 1.36(6) . ?
N6 C30 1.34(6) . ?
N6 C26 1.36(6) . ?
C21 C22 1.37(8) . ?
C21 H21A 0.9300 . ?
C22 C23 1.36(9) . ?
C22 H22A 0.9300 . ?
C23 C24 1.42(8) . ?
C23 H23A 0.9300 . ?
C24 C25 1.38(7) . ?
C24 H24A 0.9300 . ?
C25 C26 1.49(7) . ?
C26 C27 1.40(7) . ?
C27 C28 1.37(8) . ?
C27 H27A 0.9300 . ?
C28 C29 1.35(8) . ?
C28 H28A 0.9300 . ?
C29 C30 1.38(7) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
N7 C31 1.33(6) . ?
N7 C35 1.33(6) . ?
N8 C40 1.33(6) . ?
N8 C36 1.36(6) . ?
C31 C32 1.36(7) . ?
C31 H31A 0.9300 . ?
C32 C33 1.36(8) . ?
C32 H32A 0.9300 . ?
C33 C34 1.44(8) . ?
C33 H33A 0.9300 . ?
C34 C35 1.39(7) . ?
C34 H34A 0.9300 . ?
C35 C36 1.48(7) . ?
C36 C37 1.39(7) . ?
C37 C38 1.37(8) . ?
C37 H37A 0.9300 . ?
C38 C39 1.39(9) . ?
C38 H38A 0.9300 . ?
C39 C40 1.37(7) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
O7 C41 1.26(8) . ?
O8 C41 1.28(8) . ?
C41 C42A 1.50(8) . ?
C41 C42B 1.54(9) . ?
C42A C43A 1.50(8) . ?
C42A H42A 0.9700 . ?
C42A H42D 0.9700 . ?
C42B C43B 1.49(9) . ?
C42B H42B 0.9700 . ?
C42B H42C 0.9700 . ?
C43A C44 1.52(7) . ?
C43A H43A 0.9700 . ?
C43A H43B 0.9700 . ?
C43B C44 1.52(9) . ?
C43B H43C 0.9700 . ?
C43B H43D 0.9700 . ?
C44 C45 1.50(7) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 O9 1.23(6) . ?
C45 O10 1.27(6) . ?
O11 C46 1.23(8) . ?
O12 C46 1.25(8) . ?
C46 C47B 1.53(8) . ?
C46 C47A 1.53(9) . ?
C47A C48A 1.50(9) . ?
C47A H47A 0.9700 . ?
C47A H47B 0.9700 . ?
C47B C48B 1.49(8) . ?
C47B H47C 0.9700 . ?
C47B H47D 0.9700 . ?
C48A C49 1.51(8) . ?
C48A H48A 0.9700 . ?
C48A H48B 0.9700 . ?
C48B C49 1.57(8) . ?
C48B H48C 0.9700 . ?
C48B H48D 0.9700 . ?
C49 C50 1.52(8) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 O13 1.25(7) . ?
C50 O14 1.25(7) . ?
OW1 H9 0.9065 . ?
OW1 H10 0.8756 . ?
OW2 H11 0.7147 . ?
OW2 H12 0.8313 . ?
OW3 H13 0.9062 . ?
OW3 H14 0.8638 . ?
OW4 H15 0.8648 . ?
OW4 H16 0.9030 . ?
OW5 H17 0.9034 . ?
OW5 H18 0.8695 . ?
OW6 H19 0.8913 . ?
OW6 H20 0.9094 . ?
OW7 H21 0.7577 . ?
OW7 H22 0.7836 . ?
OW8 H23 0.8936 . ?
OW8 H24 0.8774 . ?
OW9 H25 0.7811 . ?
OW9 H26 0.7751 . ?
OW10 H27 0.8784 . ?
OW10 H28 0.8926 . ?
OW11 H29 0.8938 . ?
OW11 H30 0.8681 . ?
OW12 H31 0.7627 . ?
OW12 H32 0.7879 . ?
OW13 H33 0.8732 . ?
OW13 H34 0.8962 . ?
OW14 H35 0.7842 . ?
OW14 H36 0.8012 . ?
OW15 H37 0.8030 . ?
OW15 H38 0.8658 . ?
OW16 H39 0.7995 . ?
OW16 H40 0.7806 . ?
