#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/28/1512819.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_1512819
loop_
_publ_author_name
'Linsheng Feng'
'Zhichao Chen'
'Matthias Zeller'
'Rudy L. Luck'
_publ_section_title
;
 Polymorphs or solvates? Coordination of 3,5-dihydroxybenzoate to copper
 and zinc metal centers
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              729
_journal_page_last               740
_journal_paper_doi               10.1016/j.ica.2012.09.036
_journal_volume                  394
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'C48 H40 Cu2 N4 O16, 2(C4 H8 O2), 2(C H2 Cl2)'
_chemical_formula_sum            'C58 H60 Cl4 Cu2 N4 O20'
_chemical_formula_weight         1401.98
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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
_cell_angle_alpha                90
_cell_angle_beta                 98.39(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.893(7)
_cell_length_b                   15.673(6)
_cell_length_c                   17.237(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_measurement_wavelength     0.71073
_cell_volume                     6386(4)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled ω scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.024281
_diffrn_orient_matrix_UB_12      -0.044273
_diffrn_orient_matrix_UB_13      -0.030072
_diffrn_orient_matrix_UB_21      0.025938
_diffrn_orient_matrix_UB_22      -0.000809
_diffrn_orient_matrix_UB_23      -0.040576
_diffrn_orient_matrix_UB_31      0.022967
_diffrn_orient_matrix_UB_32      -0.045936
_diffrn_orient_matrix_UB_33      0.0298
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5759
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.56
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  166
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.9982
_exptl_absorpt_correction_T_min  0.9522
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   9
        Theta correction was applied.
        Averaged transmission function was used.
        No Fourier smoothing was applied.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         5613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0319P)²+12.2234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                3930
_reflns_number_total             5613
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ICA-2013-394-729-740-1.cif
_cod_data_source_block           lfg1py
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1512819
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 0.25 0.25 1 0.03577(16) Uani 1 2 d S . .
Cu2 Cu 0.5 0.31138(4) 0.75 0.03523(16) Uani 1 2 d S . .
N1 N 0.25260(10) 0.34605(18) 1.07937(15) 0.0368(6) Uani 1 1 d . . .
N2 N 0.5 0.4405(3) 0.75 0.0422(10) Uani 1 2 d S . .
N3 N 0.5 0.1832(3) 0.75 0.0422(10) Uani 1 2 d S . .
O1 O 0.51351(8) 0.30635(19) 0.90437(13) 0.0517(7) Uani 1 1 d . . .
H10 H 0.5475 0.3005 0.9032 0.078 Uiso 1 1 calc R . .
O2 O 0.82850(8) 0.2737(2) 0.86465(14) 0.0624(8) Uani 1 1 d . . .
H20 H 0.8198 0.2475 0.9022 0.094 Uiso 1 1 calc R . .
O3 O 0.56324(9) 0.1800(2) 1.15961(15) 0.0757(10) Uani 1 1 d . . .
H30 H 0.5953 0.1898 1.1503 0.113 Uiso 1 1 calc R . .
O4 O 0.58149(8) 0.31316(16) 0.74639(12) 0.0411(6) Uani 1 1 d . . .
O5 O 0.35392(9) 0.15212(18) 1.09560(15) 0.0552(7) Uani 1 1 d . . .
O6 O 0.33151(8) 0.25437(16) 1.00668(13) 0.0446(6) Uani 1 1 d . . .
O7 O 0.74857(8) 0.36258(16) 0.61089(12) 0.0412(6) Uani 1 1 d . . .
H70 H 0.7822 0.3614 0.6059 0.062 Uiso 1 1 calc R . .
O8 O 0.61645(9) 0.2934(2) 0.87119(13) 0.0622(8) Uani 1 1 d . . .
C1 C 0.29596(16) 0.4002(3) 1.0908(2) 0.0562(10) Uani 1 1 d . . .
H1 H 0.3246 0.3949 1.06 0.067 Uiso 1 1 calc R . .
C2 C 0.2999(2) 0.4631(3) 1.1461(3) 0.0738(13) Uani 1 1 d . . .
H2 H 0.3308 0.4999 1.1523 0.089 Uiso 1 1 calc R . .
C3 C 0.2588(2) 0.4718(3) 1.1919(3) 0.0779(14) Uani 1 1 d . . .
H3 H 0.261 0.5145 1.2297 0.094 Uiso 1 1 calc R . .
C4 C 0.2141(2) 0.4168(3) 1.1815(2) 0.0717(13) Uani 1 1 d . . .
H4 H 0.1855 0.4209 1.2125 0.086 Uiso 1 1 calc R . .
C5 C 0.21202(15) 0.3552(2) 1.1244(2) 0.0488(9) Uani 1 1 d . . .
H5 H 0.1811 0.3184 1.1168 0.059 Uiso 1 1 calc R . .
C6 C 0.47259(17) 0.4842(3) 0.6903(2) 0.0595(11) Uani 1 1 d . . .
H6 H 0.4529 0.4543 0.6484 0.071 Uiso 1 1 calc R . .
C7 C 0.4721(2) 0.5720(3) 0.6879(3) 0.0771(13) Uani 1 1 d . . .
H7 H 0.453 0.6006 0.6447 0.092 Uiso 1 1 calc R . .
C8 C 0.5 0.6166(4) 0.75 0.0795(19) Uani 1 2 d S . .
H8 H 0.5 0.676 0.75 0.095 Uiso 1 2 calc SR . .
C9 C 0.53080(17) 0.1390(3) 0.7050(2) 0.0653(11) Uani 1 1 d . . .
H9 H 0.5526 0.1687 0.6735 0.078 Uiso 1 1 calc R . .
C10 C 0.5314(2) 0.0508(4) 0.7035(3) 0.0955(17) Uani 1 1 d . . .
H10A H 0.553 0.0218 0.6712 0.115 Uiso 1 1 calc R . .
C11 C 0.5 0.0069(5) 0.75 0.111(3) Uani 1 2 d S . .
H11 H 0.5 -0.0524 0.75 0.133 Uiso 1 2 calc SR . .
C12 C 0.62212(11) 0.3042(2) 0.80144(18) 0.0350(8) Uani 1 1 d . . .
C13 C 0.68054(11) 0.3075(2) 0.77918(17) 0.0311(7) Uani 1 1 d . . .
C14 C 0.68831(11) 0.3335(2) 0.70487(17) 0.0312(7) Uani 1 1 d . . .
H14 H 0.6572 0.3479 0.6682 0.037 Uiso 1 1 calc R . .
C15 C 0.74245(12) 0.3380(2) 0.68491(17) 0.0318(7) Uani 1 1 d . . .
C16 C 0.78870(12) 0.3176(2) 0.73979(18) 0.0371(8) Uani 1 1 d . . .
H16 H 0.8251 0.3212 0.7267 0.044 Uiso 1 1 calc R . .
C17 C 0.78077(12) 0.2923(2) 0.81337(18) 0.0398(8) Uani 1 1 d . . .
C18 C 0.72703(12) 0.2866(2) 0.83446(18) 0.0401(8) Uani 1 1 d . . .
H18 H 0.7221 0.2691 0.8846 0.048 Uiso 1 1 calc R . .
C19 C 0.36644(12) 0.2079(2) 1.05040(19) 0.0370(8) Uani 1 1 d . . .
C20 C 0.42769(11) 0.2225(2) 1.04366(18) 0.0333(7) Uani 1 1 d . . .
C21 C 0.44283(12) 0.2614(2) 0.97789(18) 0.0354(8) Uani 1 1 d . . .
H21 H 0.4152 0.2815 0.9385 0.042 Uiso 1 1 calc R . .
C22 C 0.49983(12) 0.2701(2) 0.97144(18) 0.0357(8) Uani 1 1 d . . .
C23 C 0.54057(12) 0.2427(2) 1.03119(19) 0.0422(9) Uani 1 1 d . . .
H23 H 0.5787 0.2486 1.0268 0.051 Uiso 1 1 calc R . .
C24 C 0.52460(12) 0.2065(3) 1.09775(19) 0.0443(9) Uani 1 1 d . . .
C25 C 0.46819(12) 0.1947(2) 1.10402(19) 0.0426(9) Uani 1 1 d . . .
H25 H 0.4576 0.1686 1.1481 0.051 Uiso 1 1 calc R . .
Cl1 Cl 0.6380(7) 0.0367(7) 1.0279(4) 0.269(8) Uani 0.542(14) 1 d P A 1
C100 C 0.6123(7) 0.0403(11) 0.9310(13) 0.109(6) Uani 0.542(14) 1 d P A 1
H10B H 0.6023 -0.017 0.9128 0.13 Uiso 0.542(14) 1 calc PR A 1
H10C H 0.5781 0.0745 0.9237 0.13 Uiso 0.542(14) 1 calc PR A 1
Cl2 Cl 0.6555(4) 0.0788(7) 0.8798(8) 0.270(6) Uani 0.542(14) 1 d P A 1
Cl3 Cl 0.6750(4) 0.0818(8) 0.9676(13) 0.300(9) Uani 0.458(14) 1 d P A 2
C200 C 0.605(2) 0.078(3) 0.924(3) 0.26(3) Uani 0.458(14) 1 d P A 2
H20A H 0.5999 0.0486 0.8746 0.31 Uiso 0.458(14) 1 calc PR A 2
H20B H 0.5881 0.1349 0.9176 0.31 Uiso 0.458(14) 1 calc PR A 2
Cl4 Cl 0.5766(7) 0.0164(5) 1.0026(8) 0.220(7) Uani 0.458(14) 1 d P A 2
O1A O 0.87739(16) 0.0430(3) 1.0098(2) 0.1023(12) Uani 1 1 d . . .
C2A C 0.8261(2) 0.0796(3) 0.9751(3) 0.0801(14) Uani 1 1 d . . .
H2A H 0.7945 0.0554 0.9983 0.096 Uiso 1 1 calc R . .
O2A O 0.82750(12) 0.1693(2) 0.98453(15) 0.0669(8) Uani 1 1 d . . .
H2A1 H 0.8384 0.1811 1.0306 0.1 Uiso 1 1 calc R . .
C3A C 0.8205(2) 0.0572(4) 0.8905(3) 0.0985(18) Uani 1 1 d . . .
H3A1 H 0.7988 0.1001 0.8586 0.118 Uiso 1 1 calc R . .
H3A2 H 0.8022 0.0023 0.8805 0.118 Uiso 1 1 calc R . .
C4A C 0.8799(3) 0.0542(4) 0.8733(3) 0.1054(19) Uani 1 1 d . . .
H4A1 H 0.8928 0.1101 0.8595 0.127 Uiso 1 1 calc R . .
H4A2 H 0.8837 0.0145 0.8312 0.127 Uiso 1 1 calc R . .
C5A C 0.9127(2) 0.0230(4) 0.9520(4) 0.111(2) Uani 1 1 d . . .
H5A1 H 0.9195 -0.0379 0.9505 0.134 Uiso 1 1 calc R . .
H5A2 H 0.9488 0.0521 0.9635 0.134 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 0 '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 0.006 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
9 3 -7
9 1 -6
11 5 -5
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
O6 Cu1 O6 180.00(14) 7_557 .
O6 Cu1 N1 90.12(10) 7_557 7_557
O6 Cu1 N1 89.88(10) . 7_557
O6 Cu1 N1 89.88(10) 7_557 .
O6 Cu1 N1 90.12(10) . .
N1 Cu1 N1 180.0000(10) 7_557 .
O4 Cu2 O4 178.37(15) 2_656 .
O4 Cu2 N3 90.82(7) 2_656 .
O4 Cu2 N3 90.82(7) . .
O4 Cu2 N2 89.18(7) 2_656 .
O4 Cu2 N2 89.18(7) . .
N3 Cu2 N2 180.0000(10) . .
C1 N1 C5 117.4(3) . .
C1 N1 Cu1 121.3(2) . .
C5 N1 Cu1 121.2(2) . .
C6 N2 C6 117.8(5) 2_656 .
C6 N2 Cu2 121.1(2) 2_656 .
C6 N2 Cu2 121.1(2) . .
C9 N3 C9 117.7(5) 2_656 .
C9 N3 Cu2 121.1(3) 2_656 .
C9 N3 Cu2 121.1(3) . .
C22 O1 H10 109.5 . .
C17 O2 H20 109.5 . .
C24 O3 H30 109.5 . .
C12 O4 Cu2 129.3(2) . .
C19 O6 Cu1 125.7(2) . .
C15 O7 H70 109.5 . .
N1 C1 C2 122.5(4) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C3 C2 C1 119.8(4) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 118.7(4) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C3 C4 C5 119.0(4) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
N1 C5 C4 122.5(4) . .
N1 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
N2 C6 C7 122.8(4) . .
N2 C6 H6 118.6 . .
C7 C6 H6 118.6 . .
C8 C7 C6 119.1(5) . .
C8 C7 H7 120.5 . .
C6 C7 H7 120.5 . .
C7 C8 C7 118.5(6) . 2_656
C7 C8 H8 120.7 . .
C7 C8 H8 120.7 2_656 .
N3 C9 C10 122.4(5) . .
N3 C9 H9 118.8 . .
C10 C9 H9 118.8 . .
C11 C10 C9 119.1(6) . .
C11 C10 H10A 120.5 . .
C9 C10 H10A 120.5 . .
C10 C11 C10 119.3(8) 2_656 .
C10 C11 H11 120.3 2_656 .
C10 C11 H11 120.3 . .
O8 C12 O4 124.2(3) . .
O8 C12 C13 119.3(3) . .
O4 C12 C13 116.5(3) . .
C14 C13 C18 120.1(3) . .
C14 C13 C12 120.2(3) . .
C18 C13 C12 119.7(3) . .
C13 C14 C15 120.1(3) . .
C13 C14 H14 120 . .
C15 C14 H14 120 . .
O7 C15 C16 121.5(3) . .
O7 C15 C14 118.6(3) . .
C16 C15 C14 120.0(3) . .
C17 C16 C15 119.7(3) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C16 C17 O2 116.4(3) . .
C16 C17 C18 121.4(3) . .
O2 C17 C18 122.2(3) . .
C17 C18 C13 118.8(3) . .
C17 C18 H18 120.6 . .
C13 C18 H18 120.6 . .
O5 C19 O6 125.5(3) . .
O5 C19 C20 119.0(3) . .
O6 C19 C20 115.5(3) . .
C21 C20 C25 121.2(3) . .
C21 C20 C19 120.4(3) . .
C25 C20 C19 118.5(3) . .
C20 C21 C22 119.1(3) . .
C20 C21 H21 120.5 . .
C22 C21 H21 120.5 . .
O1 C22 C23 122.0(3) . .
O1 C22 C21 117.8(3) . .
C23 C22 C21 120.2(3) . .
C22 C23 C24 119.8(3) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
O3 C24 C25 117.0(3) . .
O3 C24 C23 122.3(3) . .
C25 C24 C23 120.7(3) . .
C24 C25 C20 118.9(3) . .
C24 C25 H25 120.5 . .
C20 C25 H25 120.5 . .
Cl2 C100 Cl1 113.1(12) . .
Cl2 C100 H10B 109 . .
Cl1 C100 H10B 109 . .
Cl2 C100 H10C 109 . .
Cl1 C100 H10C 109 . .
H10B C100 H10C 107.8 . .
Cl3 C200 Cl4 98(2) . .
Cl3 C200 H20A 112.2 . .
Cl4 C200 H20A 112.2 . .
Cl3 C200 H20B 112.2 . .
Cl4 C200 H20B 112.2 . .
H20A C200 H20B 109.8 . .
C2A O1A C5A 111.0(4) . .
O1A C2A O2A 110.6(4) . .
O1A C2A C3A 105.6(5) . .
O2A C2A C3A 110.2(4) . .
O1A C2A H2A 110.1 . .
O2A C2A H2A 110.1 . .
C3A C2A H2A 110.1 . .
C2A O2A H2A1 109.5 . .
C2A C3A C4A 104.5(4) . .
C2A C3A H3A1 110.9 . .
C4A C3A H3A1 110.9 . .
C2A C3A H3A2 110.9 . .
C4A C3A H3A2 110.9 . .
H3A1 C3A H3A2 108.9 . .
C3A C4A C5A 102.2(5) . .
C3A C4A H4A1 111.3 . .
C5A C4A H4A1 111.3 . .
C3A C4A H4A2 111.3 . .
C5A C4A H4A2 111.3 . .
H4A1 C4A H4A2 109.2 . .
O1A C5A C4A 105.5(5) . .
O1A C5A H5A1 110.6 . .
C4A C5A H5A1 110.6 . .
O1A C5A H5A2 110.6 . .
C4A C5A H5A2 110.6 . .
H5A1 C5A H5A2 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O6 1.935(2) 7_557
Cu1 O6 1.935(2) .
Cu1 N1 2.029(3) 7_557
Cu1 N1 2.029(3) .
Cu2 O4 1.9573(19) 2_656
Cu2 O4 1.9573(19) .
Cu2 N3 2.010(4) .
Cu2 N2 2.023(4) .
N1 C1 1.332(4) .
N1 C5 1.335(4) .
N2 C6 1.327(4) 2_656
N2 C6 1.327(4) .
N3 C9 1.338(4) 2_656
N3 C9 1.338(4) .
O1 C22 1.370(4) .
O1 H10 0.82 .
O2 C17 1.368(3) .
O2 H20 0.82 .
O3 C24 1.369(4) .
O3 H30 0.82 .
O4 C12 1.262(3) .
O5 C19 1.236(4) .
O6 C19 1.270(4) .
O7 C15 1.361(3) .
O7 H70 0.82 .
O8 C12 1.241(4) .
C1 C2 1.366(5) .
C1 H1 0.93 .
C2 C3 1.353(6) .
C2 H2 0.93 .
C3 C4 1.365(6) .
C3 H3 0.93 .
C4 C5 1.374(5) .
C4 H4 0.93 .
C5 H5 0.93 .
C6 C7 1.377(6) .
C6 H6 0.93 .
C7 C8 1.368(5) .
C7 H7 0.93 .
C8 C7 1.368(5) 2_656
C8 H8 0.93 .
C9 C10 1.383(7) .
C9 H9 0.93 .
C10 C11 1.361(6) .
C10 H10A 0.93 .
C11 C10 1.361(6) 2_656
C11 H11 0.93 .
C12 C13 1.502(4) .
C13 C14 1.382(4) .
C13 C18 1.393(4) .
C14 C15 1.388(4) .
C14 H14 0.93 .
C15 C16 1.383(4) .
C16 C17 1.368(4) .
C16 H16 0.93 .
C17 C18 1.387(4) .
C18 H18 0.93 .
C19 C20 1.502(4) .
C20 C21 1.381(4) .
C20 C25 1.383(4) .
C21 C22 1.389(4) .
C21 H21 0.93 .
C22 C23 1.378(4) .
C23 C24 1.383(4) .
C23 H23 0.93 .
C24 C25 1.380(4) .
C25 H25 0.93 .
Cl1 C100 1.69(2) .
C100 Cl2 1.57(2) .
C100 H10B 0.97 .
C100 H10C 0.97 .
Cl3 C200 1.74(4) .
C200 Cl4 1.87(7) .
C200 H20A 0.97 .
C200 H20B 0.97 .
O1A C2A 1.405(5) .
O1A C5A 1.431(6) .
C2A O2A 1.415(6) .
C2A C3A 1.488(7) .
C2A H2A 0.98 .
O2A H2A1 0.82 .
C3A C4A 1.492(7) .
C3A H3A1 0.97 .
C3A H3A2 0.97 .
C4A C5A 1.544(8) .
C4A H4A1 0.97 .
C4A H4A2 0.97 .
C5A H5A1 0.97 .
C5A H5A2 0.97 .
