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#$Date: 2019-11-24 12:48:13 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237936 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/00/4350006.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_4350006
loop_
_publ_author_name
'Dutta, Basudeb'
'Das, Dhananjoy'
'Datta, Joydeep'
'Chandra, Angeera'
'Jana, Srikanta'
'Sinha, Chittaranjan'
'Ray, Partha Pratim'
'Mir, Mohammad Hedayetullah'
_publ_section_title
;
 Synthesis of a Zn(ii)-based 1D zigzag coordination polymer for the
 fabrication of optoelectronic devices with remarkably high
 photosensitivity
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1245
_journal_paper_doi               10.1039/C9QI00162J
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C77 H49 Cl4 N12 O19 Zn4'
_chemical_formula_weight         1849.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-02-07 deposited with the CCDC.	2019-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.378(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.6802(6)
_cell_length_b                   16.8579(9)
_cell_length_c                   16.1761(7)
_cell_measurement_reflns_used    9142
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      6.27
_cell_volume                     3978.4(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31890
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         6.271
_exptl_absorpt_coefficient_mu    1.404
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       Block
_exptl_crystal_F_000             2276
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         6835
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0547P)²+2.7925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5678
_reflns_number_total             6835
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9qi00162j2.cif
_cod_data_source_block           bdzn_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4350006
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn -0.09321(2) 0.33175(2) 0.91310(2) 0.03455(11) Uani 1 1 d . . .
Zn2 Zn 0.36859(2) 0.35148(2) 0.56064(2) 0.03590(11) Uani 1 1 d . . .
Cl2 Cl 0.34511(9) 0.49303(6) 0.18354(5) 0.0749(3) Uani 1 1 d . . .
Cl1 Cl -0.17168(10) 0.45964(6) 1.27929(5) 0.0835(4) Uani 1 1 d . . .
O1 O 0.02075(15) 0.33855(13) 0.85791(14) 0.0467(5) Uani 1 1 d . . .
O5 O 0.81721(15) 0.30381(14) 0.81463(13) 0.0470(5) Uani 1 1 d . . .
N2 N -0.11419(15) 0.37425(13) 1.03052(13) 0.0309(5) Uani 1 1 d . . .
O7 O 0.48940(15) 0.33487(13) 0.62455(14) 0.0492(5) Uani 1 1 d . . .
O3 O 0.28129(17) 0.33169(16) 0.64135(15) 0.0589(6) Uani 1 1 d . . .
N5 N 0.35791(16) 0.39785(14) 0.44085(14) 0.0348(5) Uani 1 1 d . . .
O8 O 0.46076(18) 0.21721(16) 0.67966(16) 0.0661(7) Uani 1 1 d . . .
N6 N 0.34920(18) 0.24850(15) 0.48120(15) 0.0412(6) Uani 1 1 d . . .
O2 O 0.01250(17) 0.21524(14) 0.80633(15) 0.0567(6) Uani 1 1 d . . .
N1 N -0.09382(17) 0.22645(14) 0.98770(15) 0.0384(5) Uani 1 1 d . . .
N3 N -0.10356(17) 0.46211(15) 0.89997(14) 0.0393(6) Uani 1 1 d . . .
O6 O 0.72224(18) 0.31719(18) 0.90989(15) 0.0652(7) Uani 1 1 d . . .
N4 N 0.38489(18) 0.48026(16) 0.57695(15) 0.0439(6) Uani 1 1 d . . .
O11 O 0.1357(2) 0.4040(2) 0.38884(19) 0.0831(9) Uani 1 1 d D . .
H11A H 0.149(4) 0.381(3) 0.436(2) 0.125 Uiso 1 1 d D U .
H11B H 0.087(3) 0.378(3) 0.370(3) 0.125 Uiso 1 1 d D U .
C29 C -0.12232(18) 0.45179(16) 1.04388(16) 0.0322(6) Uani 1 1 d . . .
C28 C -0.11550(19) 0.50278(17) 0.96960(17) 0.0342(6) Uani 1 1 d . . .
C34 C -0.1157(2) 0.23717(17) 1.06568(17) 0.0356(6) Uani 1 1 d . . .
C19 C 0.3429(2) 0.26321(18) 0.39924(18) 0.0394(7) Uani 1 1 d . . .
C33 C -0.12441(19) 0.32130(16) 1.09078(16) 0.0325(6) Uani 1 1 d . . .
C41 C 0.3467(2) 0.34800(17) 0.37625(17) 0.0365(6) Uani 1 1 d . . .
C30 C -0.1385(2) 0.48051(18) 1.12088(18) 0.0424(7) Uani 1 1 d . . .
H30 H -0.141917 0.534708 1.130772 0.051 Uiso 1 1 calc R U .
C32 C -0.1431(2) 0.34576(18) 1.16906(18) 0.0417(7) Uani 1 1 d . . .
H32 H -0.151077 0.309312 1.210793 0.050 Uiso 1 1 calc R U .
C14 C 0.3622(2) 0.47629(17) 0.42931(18) 0.0378(6) Uani 1 1 d . . .
O4 O 0.1659(2) 0.3853(3) 0.56340(19) 0.1073(13) Uani 1 1 d . . .
C8 C 0.7382(2) 0.30564(18) 0.83820(19) 0.0413(7) Uani 1 1 d . . .
C40 C 0.0391(2) 0.28457(19) 0.80750(18) 0.0396(7) Uani 1 1 d . . .
C39 C 0.0968(2) 0.31039(19) 0.7440(2) 0.0451(7) Uani 1 1 d . . .
C6 C 0.5938(2) 0.28420(19) 0.7269(2) 0.0468(8) Uani 1 1 d . . .
C17 C 0.3411(2) 0.3757(2) 0.29525(18) 0.0443(7) Uani 1 1 d . . .
H17 H 0.333450 0.341006 0.250329 0.053 Uiso 1 1 calc R U .
C2 C 0.1415(2) 0.32960(19) 0.6903(2) 0.0460(7) Uani 1 1 d . . .
C27 C -0.1203(2) 0.58426(18) 0.9710(2) 0.0448(7) Uani 1 1 d . . .
H27 H -0.127715 0.611059 1.020017 0.054 Uiso 1 1 calc R U .
C7 C 0.6610(2) 0.29247(19) 0.77457(19) 0.0449(7) Uani 1 1 d . . .
C35 C -0.1302(3) 0.17407(18) 1.1170(2) 0.0490(8) Uani 1 1 d . . .
H35 H -0.144822 0.182644 1.170819 0.059 Uiso 1 1 calc R U .
C15 C 0.3577(2) 0.5084(2) 0.35006(19) 0.0472(8) Uani 1 1 d . . .
H15 H 0.361535 0.562816 0.341814 0.057 Uiso 1 1 calc R U .
C5 C 0.5071(2) 0.2760(2) 0.67273(18) 0.0434(7) Uani 1 1 d . . .
C13 C 0.3764(2) 0.52347(18) 0.50723(18) 0.0384(7) Uani 1 1 d . . .
C38 C -0.0867(3) 0.15225(18) 0.9598(2) 0.0492(8) Uani 1 1 d . . .
H38 H -0.071813 0.144715 0.905938 0.059 Uiso 1 1 calc R U .
C31 C -0.1492(2) 0.42607(19) 1.18248(18) 0.0448(7) Uani 1 1 d . . .
C1 C 0.1989(2) 0.3507(2) 0.6251(2) 0.0463(8) Uani 1 1 d . . .
C12 C 0.3826(3) 0.6055(2) 0.5092(2) 0.0558(9) Uani 1 1 d . . .
H12 H 0.375093 0.634802 0.460239 0.067 Uiso 1 1 calc R U .
C16 C 0.3472(2) 0.4559(2) 0.28346(19) 0.0488(8) Uani 1 1 d . . .
C26 C -0.1140(3) 0.6256(2) 0.8979(2) 0.0546(9) Uani 1 1 d . . .
H26 H -0.117864 0.680647 0.897201 0.066 Uiso 1 1 calc R U .
C24 C -0.0969(3) 0.5039(2) 0.8303(2) 0.0533(9) Uani 1 1 d . . .
H24 H -0.088411 0.476339 0.781943 0.064 Uiso 1 1 calc R U .
C23 C 0.3458(3) 0.1734(2) 0.5069(2) 0.0546(9) Uani 1 1 d . . .
H23 H 0.350551 0.163322 0.563743 0.066 Uiso 1 1 calc R U .
C20 C 0.3339(3) 0.2026(2) 0.3411(2) 0.0561(9) Uani 1 1 d . . .
H20 H 0.330575 0.213573 0.284511 0.067 Uiso 1 1 calc R U .
C11 C 0.4000(3) 0.6428(2) 0.5850(3) 0.0657(11) Uani 1 1 d . . .
H11 H 0.403646 0.697796 0.587772 0.079 Uiso 1 1 calc R U .
C25 C -0.1020(3) 0.5851(2) 0.8267(2) 0.0606(10) Uani 1 1 d . . .
H25 H -0.097406 0.611947 0.777135 0.073 Uiso 1 1 calc R U .
C36 C -0.1226(3) 0.0978(2) 1.0869(2) 0.0585(9) Uani 1 1 d . . .
H36 H -0.132382 0.054474 1.120352 0.070 Uiso 1 1 calc R U .
C10 C 0.4119(3) 0.5984(2) 0.6561(3) 0.0665(11) Uani 1 1 d . . .
H10 H 0.425812 0.622545 0.707661 0.080 Uiso 1 1 calc R U .
C9 C 0.4029(3) 0.5178(2) 0.6499(2) 0.0582(9) Uani 1 1 d . . .
H9 H 0.409496 0.487799 0.698402 0.070 Uiso 1 1 calc R U .
C22 C 0.3357(3) 0.1103(2) 0.4527(2) 0.0649(10) Uani 1 1 d . . .
H22 H 0.332769 0.058592 0.472199 0.078 Uiso 1 1 calc R U .
C37 C -0.1007(3) 0.0863(2) 1.0076(2) 0.0579(9) Uani 1 1 d . . .
H37 H -0.095260 0.035439 0.986473 0.069 Uiso 1 1 calc R U .
C21 C 0.3301(3) 0.1257(2) 0.3693(2) 0.0679(11) Uani 1 1 d . . .
H21 H 0.323594 0.084054 0.331371 0.082 Uiso 1 1 calc R U .
O9 O 0.3493(4) 0.9244(3) 0.4934(4) 0.0736(15) Uani 0.5 1 d . U P
H9A H 0.295597 0.911831 0.480905 0.110 Uiso 1 1 calc R U .
C3 C 0.4026(7) 0.8847(6) 0.4451(7) 0.089(3) Uani 0.5 1 d . U P
H3A H 0.420082 0.919375 0.402507 0.134 Uiso 0.5 1 calc R U P
H3B H 0.369194 0.840346 0.419794 0.134 Uiso 0.5 1 calc R U P
H3C H 0.456478 0.865976 0.478409 0.134 Uiso 0.5 1 calc R U P
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'
Cl Cl 0.1484 0.1585 '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'
Zn Zn 0.2839 1.4301 '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
O1 Zn1 O5 99.63(9) . 1_455
O1 Zn1 N2 127.38(9) . .
O5 Zn1 N2 130.85(9) 1_455 .
O1 Zn1 N1 110.91(10) . .
O5 Zn1 N1 102.06(9) 1_455 .
N2 Zn1 N1 76.22(9) . .
O1 Zn1 N3 87.24(9) . .
O5 Zn1 N3 97.19(9) 1_455 .
N2 Zn1 N3 74.36(9) . .
N1 Zn1 N3 150.58(9) . .
O3 Zn2 O7 104.10(10) . .
O3 Zn2 N5 134.32(10) . .
O7 Zn2 N5 120.83(9) . .
O3 Zn2 N6 101.95(10) . .
O7 Zn2 N6 104.43(10) . .
N5 Zn2 N6 75.90(9) . .
O3 Zn2 N4 99.15(10) . .
O7 Zn2 N4 89.87(10) . .
N5 Zn2 N4 74.72(9) . .
N6 Zn2 N4 150.60(9) . .
C40 O1 Zn1 119.80(19) . .
C8 O5 Zn1 107.33(19) . 1_655
C29 N2 C33 121.0(2) . .
C29 N2 Zn1 120.66(17) . .
C33 N2 Zn1 118.22(18) . .
C5 O7 Zn2 122.9(2) . .
C1 O3 Zn2 120.4(2) . .
C41 N5 C14 121.0(2) . .
C41 N5 Zn2 118.83(19) . .
C14 N5 Zn2 120.12(19) . .
C23 N6 C19 118.8(3) . .
C23 N6 Zn2 125.7(2) . .
C19 N6 Zn2 115.4(2) . .
C38 N1 C34 118.5(3) . .
C38 N1 Zn1 125.3(2) . .
C34 N1 Zn1 115.56(18) . .
C24 N3 C28 117.6(3) . .
C24 N3 Zn1 126.3(2) . .
C28 N3 Zn1 116.08(18) . .
C13 N4 C9 118.4(3) . .
C13 N4 Zn2 116.01(19) . .
C9 N4 Zn2 125.5(2) . .
H11A O11 H11B 100(4) . .
N2 C29 C30 121.2(2) . .
N2 C29 C28 114.8(2) . .
C30 C29 C28 124.0(3) . .
N3 C28 C27 122.2(3) . .
N3 C28 C29 114.1(2) . .
C27 C28 C29 123.7(3) . .
N1 C34 C35 121.9(3) . .
N1 C34 C33 114.9(2) . .
C35 C34 C33 123.2(3) . .
N6 C19 C20 121.7(3) . .
N6 C19 C41 115.3(3) . .
C20 C19 C41 123.0(3) . .
N2 C33 C32 121.0(3) . .
N2 C33 C34 114.6(2) . .
C32 C33 C34 124.4(2) . .
N5 C41 C17 121.1(3) . .
N5 C41 C19 114.6(2) . .
C17 C41 C19 124.3(3) . .
C31 C30 C29 117.7(3) . .
C31 C30 H30 121.2 . .
C29 C30 H30 121.2 . .
C31 C32 C33 117.4(3) . .
C31 C32 H32 121.3 . .
C33 C32 H32 121.3 . .
N5 C14 C15 121.1(3) . .
N5 C14 C13 114.5(2) . .
C15 C14 C13 124.3(3) . .
O6 C8 O5 124.8(3) . .
O6 C8 C7 118.4(3) . .
O5 C8 C7 116.8(3) . .
O2 C40 O1 126.8(3) . .
O2 C40 C39 118.5(3) . .
O1 C40 C39 114.6(3) . .
C2 C39 C40 177.5(3) . .
C7 C6 C5 176.0(4) . .
C16 C17 C41 117.8(3) . .
C16 C17 H17 121.1 . .
C41 C17 H17 121.1 . .
C39 C2 C1 177.8(4) . .
C28 C27 C26 118.7(3) . .
C28 C27 H27 120.6 . .
C26 C27 H27 120.6 . .
C6 C7 C8 174.9(4) . .
C34 C35 C36 118.7(3) . .
C34 C35 H35 120.7 . .
C36 C35 H35 120.7 . .
C14 C15 C16 117.3(3) . .
C14 C15 H15 121.4 . .
C16 C15 H15 121.4 . .
O8 C5 O7 128.0(3) . .
O8 C5 C6 118.6(3) . .
O7 C5 C6 113.4(3) . .
N4 C13 C12 121.6(3) . .
N4 C13 C14 114.5(3) . .
C12 C13 C14 123.8(3) . .
N1 C38 C37 122.8(3) . .
N1 C38 H38 118.6 . .
C37 C38 H38 118.6 . .
C32 C31 C30 121.8(3) . .
C32 C31 Cl1 119.1(2) . .
C30 C31 Cl1 119.1(2) . .
O4 C1 O3 125.9(3) . .
O4 C1 C2 120.1(3) . .
O3 C1 C2 114.0(3) . .
C11 C12 C13 118.8(3) . .
C11 C12 H12 120.6 . .
C13 C12 H12 120.6 . .
C17 C16 C15 121.6(3) . .
C17 C16 Cl2 119.5(3) . .
C15 C16 Cl2 118.9(3) . .
C25 C26 C27 119.7(3) . .
C25 C26 H26 120.2 . .
C27 C26 H26 120.2 . .
N3 C24 C25 123.4(3) . .
N3 C24 H24 118.3 . .
C25 C24 H24 118.3 . .
N6 C23 C22 122.6(3) . .
N6 C23 H23 118.7 . .
C22 C23 H23 118.7 . .
C21 C20 C19 118.3(3) . .
C21 C20 H20 120.8 . .
C19 C20 H20 120.8 . .
C10 C11 C12 119.6(3) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C26 C25 C24 118.3(3) . .
C26 C25 H25 120.8 . .
C24 C25 H25 120.8 . .
C37 C36 C35 119.9(3) . .
C37 C36 H36 120.1 . .
C35 C36 H36 120.1 . .
C11 C10 C9 118.6(3) . .
C11 C10 H10 120.7 . .
C9 C10 H10 120.7 . .
N4 C9 C10 122.9(3) . .
N4 C9 H9 118.6 . .
C10 C9 H9 118.6 . .
C21 C22 C23 118.2(3) . .
C21 C22 H22 120.9 . .
C23 C22 H22 120.9 . .
C36 C37 C38 118.3(3) . .
C36 C37 H37 120.8 . .
C38 C37 H37 120.8 . .
C22 C21 C20 120.3(3) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C3 O9 H9A 109.5 . .
O9 C3 H3A 109.5 . .
O9 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
O9 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.985(2) .
Zn1 O5 2.006(2) 1_455
Zn1 N2 2.085(2) .
Zn1 N1 2.147(2) .
Zn1 N3 2.211(3) .
Zn2 O3 1.957(2) .
Zn2 O7 1.971(2) .
Zn2 N5 2.079(2) .
Zn2 N6 2.160(2) .
Zn2 N4 2.197(3) .
Cl2 C16 1.730(3) .
Cl1 C31 1.731(3) .
O1 C40 1.271(3) .
O5 C8 1.261(4) .
N2 C29 1.333(4) .
N2 C33 1.342(3) .
O7 C5 1.270(4) .
O3 C1 1.251(4) .
N5 C41 1.337(4) .
N5 C14 1.338(4) .
O8 C5 1.215(4) .
N6 C23 1.335(4) .
N6 C19 1.342(4) .
O2 C40 1.232(4) .
N1 C38 1.338(4) .
N1 C34 1.348(4) .
N3 C24 1.341(4) .
N3 C28 1.346(4) .
O6 C8 1.224(4) .
N4 C13 1.337(4) .
N4 C9 1.339(4) .
O11 H11A 0.86(2) .
O11 H11B 0.86(2) .
C29 C30 1.381(4) .
C29 C28 1.490(4) .
C28 C27 1.376(4) .
C34 C35 1.381(4) .
C34 C33 1.485(4) .
C19 C20 1.385(4) .
C19 C41 1.480(4) .
C33 C32 1.388(4) .
C41 C17 1.385(4) .
C30 C31 1.377(4) .
C30 H30 0.9300 .
C32 C31 1.376(4) .
C32 H32 0.9300 .
C14 C15 1.386(4) .
C14 C13 1.485(4) .
O4 C1 1.210(4) .
C8 C7 1.461(4) .
C40 C39 1.468(4) .
C39 C2 1.191(4) .
C6 C7 1.191(4) .
C6 C5 1.469(4) .
C17 C16 1.370(5) .
C17 H17 0.9300 .
C2 C1 1.464(4) .
C27 C26 1.384(5) .
C27 H27 0.9300 .
C35 C36 1.384(5) .
C35 H35 0.9300 .
C15 C16 1.389(5) .
C15 H15 0.9300 .
C13 C12 1.386(5) .
C38 C37 1.382(5) .
C38 H38 0.9300 .
C12 C11 1.375(5) .
C12 H12 0.9300 .
C26 C25 1.365(5) .
C26 H26 0.9300 .
C24 C25 1.373(5) .
C24 H24 0.9300 .
C23 C22 1.377(5) .
C23 H23 0.9300 .
C20 C21 1.378(5) .
C20 H20 0.9300 .
C11 C10 1.367(6) .
C11 H11 0.9300 .
C25 H25 0.9300 .
C36 C37 1.371(5) .
C36 H36 0.9300 .
C10 C9 1.368(5) .
C10 H10 0.9300 .
C9 H9 0.9300 .
C22 C21 1.367(5) .
C22 H22 0.9300 .
C37 H37 0.9300 .
C21 H21 0.9300 .
O9 C3 1.344(11) .
O9 H9A 0.8200 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
