#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:40:03 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178789 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/43/4104397.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_4104397
loop_
_publ_author_name
'Zhengang Guo'
'Rong Cao'
'Xin Wang'
'Hongfang Li'
'Wenbing Yuan'
'Guojian Wang'
'Haohan Wu'
'Jing Li'
_publ_section_title
;
 A Multifunctional 3D Ferroelectric and NLO-Active Porous Metal-Organic
 Framework
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6894
_journal_page_last               6895
_journal_paper_doi               10.1021/ja9000129
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C35 H36 O16 Zn2'
_chemical_formula_weight         843.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 104.204(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9594(15)
_cell_length_b                   18.4485(15)
_cell_length_c                   13.177(4)
_cell_measurement_reflns_used    6360
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1267
_cell_volume                     4468.0(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17087
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  0.8574
_exptl_absorpt_correction_T_min  0.5744
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         8925
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                7390
_reflns_number_total             8925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9000129_si_001.cif
_cod_data_source_block           a
_cod_database_code               4104397
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'
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
Zn1 Zn 0.82785(2) 0.53538(3) 0.99627(3) 0.04296(14) Uani 1 1 d .
O1 O 0.47830(16) 0.5452(2) 0.4890(3) 0.0548(9) Uani 1 1 d .
C1 C 0.3598(2) 0.5342(2) 0.3817(3) 0.0390(9) Uani 1 1 d .
Zn2 Zn 0.81249(3) 0.42349(3) 0.80871(4) 0.04779(15) Uani 1 1 d .
O2 O 0.3342(2) 0.43564(16) 0.2600(3) 0.0510(8) Uani 1 1 d .
C2 C 0.4041(2) 0.5534(3) 0.4907(4) 0.0429(9) Uani 1 1 d .
H2A H 0.3945 0.6029 0.5080 0.051 Uiso 1 1 calc R
H2B H 0.3921 0.5213 0.5422 0.051 Uiso 1 1 calc R
O3 O 0.25421(16) 0.5069(2) 0.4460(3) 0.0565(9) Uani 1 1 d .
C3 C 0.3733(2) 0.4537(2) 0.3622(4) 0.0429(9) Uani 1 1 d .
H3A H 0.4249 0.4454 0.3698 0.051 Uiso 1 1 calc R
H3B H 0.3574 0.4238 0.4128 0.051 Uiso 1 1 calc R
O4 O 0.3756(2) 0.65382(17) 0.3263(3) 0.0550(8) Uani 1 1 d .
C4 C 0.2790(2) 0.5480(3) 0.3706(4) 0.0473(10) Uani 1 1 d .
H4A H 0.2709 0.5992 0.3805 0.057 Uiso 1 1 calc R
H4B H 0.2517 0.5345 0.3008 0.057 Uiso 1 1 calc R
O5 O 0.69717(19) 0.5473(2) 0.9389(3) 0.0571(9) Uani 1 1 d .
C5 C 0.3812(3) 0.5803(2) 0.2985(4) 0.0454(10) Uani 1 1 d .
H5A H 0.4306 0.5693 0.2954 0.054 Uiso 1 1 calc R
H5B H 0.3490 0.5706 0.2304 0.054 Uiso 1 1 calc R
O6 O 0.77127(15) 0.51992(17) 0.8407(3) 0.0452(7) Uani 1 1 d .
C6 C 0.5301(2) 0.5452(3) 0.5807(4) 0.0456(10) Uani 1 1 d .
O7 O 0.3311(2) 0.09458(19) 0.1669(3) 0.0564(9) Uani 1 1 d .
C7 C 0.5174(2) 0.5534(3) 0.6785(4) 0.0508(11) Uani 1 1 d .
H7 H 0.4705 0.5615 0.6859 0.061 Uiso 1 1 calc R
O8 O 0.3241(2) 0.14273(19) 0.0146(3) 0.0554(8) Uani 1 1 d .
C8 C 0.6017(2) 0.5361(3) 0.5707(4) 0.0565(13) Uani 1 1 d .
H8 H 0.6106 0.5324 0.5046 0.068 Uiso 1 1 calc R
O9 O -0.0684(2) 0.4685(2) 0.4903(4) 0.0720(11) Uani 1 1 d .
C9 C 0.5754(2) 0.5495(3) 0.7657(4) 0.0498(11) Uani 1 1 d .
H9 H 0.5670 0.5543 0.8320 0.060 Uiso 1 1 calc R
O10 O -0.0856(2) 0.5365(3) 0.3472(4) 0.102(2) Uani 1 1 d .
C10 C 0.6573(2) 0.5326(3) 0.6565(4) 0.0513(11) Uani 1 1 d .
H10 H 0.7044 0.5262 0.6488 0.062 Uiso 1 1 calc R
O11 O 0.3299(3) 0.8648(2) -0.0601(3) 0.0841(14) Uani 1 1 d .
C11 C 0.6460(2) 0.5385(2) 0.7560(4) 0.0436(9) Uani 1 1 d .
O12 O 0.3198(2) 0.94227(19) 0.0646(3) 0.0590(9) Uani 1 1 d .
C12 C 0.7063(2) 0.5351(2) 0.8516(4) 0.0443(10) Uani 1 1 d .
C13 C 0.3350(2) 0.3646(2) 0.2295(3) 0.0417(9) Uani 1 1 d .
C14 C 0.3746(2) 0.3104(2) 0.2921(4) 0.0462(10) Uani 1 1 d .
H14 H 0.4029 0.3209 0.3587 0.055 Uiso 1 1 calc R
O13 O 0.7133(2) 0.3730(2) 0.7581(4) 0.0802(13) Uani 1 1 d .
H13 H 0.6837 0.4060 0.7299 0.096 Uiso 1 1 d R
C15 C 0.2937(3) 0.3492(2) 0.1302(4) 0.0502(11) Uani 1 1 d .
H15 H 0.2668 0.3856 0.0895 0.060 Uiso 1 1 calc R
C16 C 0.3706(3) 0.2399(2) 0.2524(4) 0.0480(10) Uani 1 1 d .
H16 H 0.3958 0.2029 0.2939 0.058 Uiso 1 1 calc R
C17 C 0.2923(3) 0.2800(3) 0.0915(4) 0.0502(11) Uani 1 1 d .
H17 H 0.2660 0.2700 0.0235 0.060 Uiso 1 1 calc R
C18 C 0.3306(2) 0.2242(3) 0.1541(4) 0.0447(10) Uani 1 1 d .
C19 C 0.3281(2) 0.1499(2) 0.1109(4) 0.0464(10) Uani 1 1 d .
C20 C 0.1806(2) 0.5085(3) 0.4363(4) 0.0573(12) Uani 1 1 d .
C21 C 0.1568(3) 0.4757(4) 0.5162(6) 0.0770(19) Uani 1 1 d .
H21 H 0.1902 0.4549 0.5723 0.092 Uiso 1 1 calc R
C22 C 0.1322(3) 0.5410(5) 0.3544(6) 0.094(3) Uani 1 1 d .
H22 H 0.1485 0.5656 0.3028 0.112 Uiso 1 1 calc R
C23 C 0.0831(3) 0.4739(5) 0.5126(6) 0.085(2) Uani 1 1 d .
H23 H 0.0672 0.4520 0.5665 0.101 Uiso 1 1 calc R
C24 C 0.0579(3) 0.5366(5) 0.3498(7) 0.106(3) Uani 1 1 d .
H24 H 0.0245 0.5558 0.2922 0.128 Uiso 1 1 calc R
C25 C 0.0329(3) 0.5045(4) 0.4290(5) 0.0709(16) Uani 1 1 d .
C26 C -0.0462(3) 0.5032(4) 0.4225(5) 0.0690(15) Uani 1 1 d .
C27 C 0.3662(3) 0.7061(2) 0.2505(4) 0.0478(10) Uani 1 1 d .
C28 C 0.3671(4) 0.6939(3) 0.1480(4) 0.0660(15) Uani 1 1 d .
H28 H 0.3749 0.6475 0.1256 0.079 Uiso 1 1 calc R
C29 C 0.3544(3) 0.7753(3) 0.2835(4) 0.0629(14) Uani 1 1 d .
H29 H 0.3538 0.7836 0.3529 0.075 Uiso 1 1 calc R
C30 C 0.3563(4) 0.7506(3) 0.0794(4) 0.0644(15) Uani 1 1 d .
H30 H 0.3577 0.7421 0.0103 0.077 Uiso 1 1 calc R
C31 C 0.3435(4) 0.8318(3) 0.2125(4) 0.0624(14) Uani 1 1 d .
H31 H 0.3362 0.8784 0.2349 0.075 Uiso 1 1 calc R
C32 C 0.3434(3) 0.8203(3) 0.1090(4) 0.0528(11) Uani 1 1 d .
C33 C 0.3300(3) 0.8803(3) 0.0311(4) 0.0548(12) Uani 1 1 d .
C34 C 0.6960(11) 0.3173(13) 0.7722(16) 0.229(8) Uani 1 1 d U
H34A H 0.7105 0.3141 0.8480 0.274 Uiso 1 1 calc R
H34B H 0.7313 0.2880 0.7484 0.274 Uiso 1 1 calc R
C35 C 0.6273(13) 0.2681(15) 0.7455(18) 0.295(12) Uani 1 1 d U
H35A H 0.6395 0.2185 0.7639 0.354 Uiso 1 1 d R
H35B H 0.6051 0.2713 0.6719 0.354 Uiso 1 1 d R
H35C H 0.5938 0.2854 0.7841 0.354 Uiso 1 1 d R
O1W O 0.6473(8) 0.6485(9) 1.0560(12) 0.264(6) Uiso 1 1 d .
O2W O 0.5115(17) 0.7855(19) 0.585(2) 0.471(15) Uiso 1 1 d .
O3W O 0.1913(16) 0.337(2) 0.687(2) 0.482(16) 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'
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'
H H 0.0000 0.0000 '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
O12 Zn1 O9 100.09(18) 3_546 2_665
O12 Zn1 O8 143.39(15) 3_546 3_556
O9 Zn1 O8 96.05(17) 2_665 3_556
O12 Zn1 O6 104.60(14) 3_546 .
O9 Zn1 O6 103.36(16) 2_665 .
O8 Zn1 O6 103.26(14) 3_556 .
O12 Zn1 O5 91.96(15) 3_546 .
O9 Zn1 O5 159.87(16) 2_665 .
O8 Zn1 O5 83.31(15) 3_556 .
O6 Zn1 O5 57.64(12) . .
O12 Zn1 O7 87.53(14) 3_546 3_556
O9 Zn1 O7 104.25(16) 2_665 3_556
O8 Zn1 O7 56.59(13) 3_556 3_556
O6 Zn1 O7 147.24(12) . 3_556
O5 Zn1 O7 92.23(13) . 3_556
O12 Zn1 C19 115.75(16) 3_546 3_556
O9 Zn1 C19 101.06(16) 2_665 3_556
O8 Zn1 C19 28.16(15) 3_556 3_556
O6 Zn1 C19 127.58(14) . 3_556
O5 Zn1 C19 87.90(13) . 3_556
O7 Zn1 C19 28.43(13) 3_556 3_556
C6 O1 C2 119.2(3) . .
C5 C1 C2 111.6(4) . .
C5 C1 C4 106.1(4) . .
C2 C1 C4 111.2(4) . .
C5 C1 C3 109.5(4) . .
C2 C1 C3 107.9(3) . .
C4 C1 C3 110.5(4) . .
O11 Zn2 O10 92.1(3) 3_546 2_665
O11 Zn2 O7 133.21(17) 3_546 4
O10 Zn2 O7 85.34(19) 2_665 4
O11 Zn2 O6 106.58(16) 3_546 .
O10 Zn2 O6 91.17(18) 2_665 .
O7 Zn2 O6 120.16(14) 4 .
O11 Zn2 O13 88.8(2) 3_546 .
O10 Zn2 O13 172.7(2) 2_665 .
O7 Zn2 O13 88.80(19) 4 .
O6 Zn2 O13 95.52(16) . .
C13 O2 C3 117.7(3) . .
O1 C2 C1 106.3(3) . .
O1 C2 H2A 110.5 . .
C1 C2 H2A 110.5 . .
O1 C2 H2B 110.5 . .
C1 C2 H2B 110.5 . .
H2A C2 H2B 108.7 . .
C20 O3 C4 115.4(4) . .
O2 C3 C1 108.5(3) . .
O2 C3 H3A 110.0 . .
C1 C3 H3A 110.0 . .
O2 C3 H3B 110.0 . .
C1 C3 H3B 110.0 . .
H3A C3 H3B 108.4 . .
C27 O4 C5 119.4(4) . .
O3 C4 C1 110.0(4) . .
O3 C4 H4A 109.7 . .
C1 C4 H4A 109.7 . .
O3 C4 H4B 109.7 . .
C1 C4 H4B 109.7 . .
H4A C4 H4B 108.2 . .
C12 O5 Zn1 84.7(3) . .
O4 C5 C1 107.4(4) . .
O4 C5 H5A 110.2 . .
C1 C5 H5A 110.2 . .
O4 C5 H5B 110.2 . .
C1 C5 H5B 110.2 . .
H5A C5 H5B 108.5 . .
C12 O6 Zn2 129.3(3) . .
C12 O6 Zn1 97.7(3) . .
Zn2 O6 Zn1 101.10(13) . .
O1 C6 C7 125.5(4) . .
O1 C6 C8 114.9(4) . .
C7 C6 C8 119.7(4) . .
C19 O7 Zn2 133.6(3) . 4_454
C19 O7 Zn1 80.6(3) . 3_444
Zn2 O7 Zn1 142.71(18) 4_454 3_444
C6 C7 C9 119.2(4) . .
C6 C7 H7 120.4 . .
C9 C7 H7 120.4 . .
C19 O8 Zn1 103.3(3) . 3_444
C10 C8 C6 120.2(5) . .
C10 C8 H8 119.9 . .
C6 C8 H8 119.9 . .
C26 O9 Zn1 123.7(4) . 2_464
C7 C9 C11 121.1(4) . .
C7 C9 H9 119.5 . .
C11 C9 H9 119.5 . .
C26 O10 Zn2 137.0(5) . 2_464
C8 C10 C11 121.3(4) . .
C8 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C33 O11 Zn2 132.7(4) . 3_454
C10 C11 C9 118.5(4) . .
C10 C11 C12 122.4(4) . .
C9 C11 C12 119.1(4) . .
C33 O12 Zn1 126.8(4) . 3_454
O5 C12 O6 119.8(4) . .
O5 C12 C11 122.3(4) . .
O6 C12 C11 117.9(4) . .
O2 C13 C15 115.5(4) . .
O2 C13 C14 123.8(4) . .
C15 C13 C14 120.7(4) . .
C13 C14 C16 118.4(4) . .
C13 C14 H14 120.8 . .
C16 C14 H14 120.8 . .
C34 O13 Zn2 130.5(12) . .
C34 O13 H13 123.2 . .
Zn2 O13 H13 105.7 . .
C17 C15 C13 119.9(4) . .
C17 C15 H15 120.0 . .
C13 C15 H15 120.0 . .
C18 C16 C14 121.4(4) . .
C18 C16 H16 119.3 . .
C14 C16 H16 119.3 . .
C15 C17 C18 120.2(4) . .
C15 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C16 C18 C17 119.3(4) . .
C16 C18 C19 121.3(4) . .
C17 C18 C19 119.3(4) . .
O7 C19 O8 119.5(4) . .
O7 C19 C18 122.3(4) . .
O8 C19 C18 118.2(4) . .
O7 C19 Zn1 71.0(3) . 3_444
O8 C19 Zn1 48.5(2) . 3_444
C18 C19 Zn1 166.5(4) . 3_444
O3 C20 C22 123.5(5) . .
O3 C20 C21 115.8(4) . .
C22 C20 C21 120.7(5) . .
C20 C21 C23 119.9(5) . .
C20 C21 H21 120.0 . .
C23 C21 H21 120.0 . .
C20 C22 C24 118.7(6) . .
C20 C22 H22 120.6 . .
C24 C22 H22 120.6 . .
C25 C23 C21 120.5(6) . .
C25 C23 H23 119.8 . .
C21 C23 H23 119.8 . .
C25 C24 C22 121.4(6) . .
C25 C24 H24 119.3 . .
C22 C24 H24 119.3 . .
C24 C25 C23 118.6(5) . .
C24 C25 C26 119.5(5) . .
C23 C25 C26 121.8(6) . .
O10 C26 O9 125.3(5) . .
O10 C26 C25 116.0(6) . .
O9 C26 C25 118.6(5) . .
O4 C27 C28 124.9(4) . .
O4 C27 C29 115.0(4) . .
C28 C27 C29 120.1(5) . .
C30 C28 C27 119.3(5) . .
C30 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
C31 C29 C27 119.4(5) . .
C31 C29 H29 120.3 . .
C27 C29 H29 120.3 . .
C28 C30 C32 122.3(5) . .
C28 C30 H30 118.9 . .
C32 C30 H30 118.9 . .
C32 C31 C29 121.2(5) . .
C32 C31 H31 119.4 . .
C29 C31 H31 119.4 . .
C31 C32 C30 117.6(5) . .
C31 C32 C33 121.8(4) . .
C30 C32 C33 120.6(5) . .
O11 C33 O12 126.0(5) . .
O11 C33 C32 117.3(5) . .
O12 C33 C32 116.7(5) . .
O13 C34 C35 140(2) . .
O13 C34 H34A 102.0 . .
C35 C34 H34A 102.0 . .
O13 C34 H34B 102.0 . .
C35 C34 H34B 102.0 . .
H34A C34 H34B 104.7 . .
C34 C35 H35A 111.2 . .
C34 C35 H35B 109.1 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 108.2 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O12 1.963(4) 3_546
Zn1 O9 1.989(4) 2_665
Zn1 O8 1.998(4) 3_556
Zn1 O6 2.087(3) .
Zn1 O5 2.416(4) .
Zn1 O7 2.487(4) 3_556
Zn1 C19 2.596(5) 3_556
O1 C6 1.357(6) .
O1 C2 1.420(5) .
C1 C5 1.518(7) .
C1 C2 1.517(6) .
C1 C4 1.524(6) .
C1 C3 1.539(6) .
Zn2 O11 1.998(4) 3_546
Zn2 O10 2.013(4) 2_665
Zn2 O7 2.013(4) 4
Zn2 O6 2.028(3) .
Zn2 O13 2.058(4) .
O2 C13 1.371(5) .
O2 C3 1.409(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
O3 C20 1.370(5) .
O3 C4 1.418(6) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
O4 C27 1.368(6) .
O4 C5 1.415(5) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
O5 C12 1.225(6) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
O6 C12 1.306(5) .
C6 C7 1.376(7) .
C6 C8 1.406(6) .
O7 C19 1.253(6) .
O7 Zn2 2.013(4) 4_454
O7 Zn1 2.487(4) 3_444
C7 C9 1.383(6) .
C7 H7 0.9300 .
O8 C19 1.259(6) .
O8 Zn1 1.998(3) 3_444
C8 C10 1.346(7) .
C8 H8 0.9300 .
O9 C26 1.252(7) .
O9 Zn1 1.989(4) 2_464
C9 C11 1.391(6) .
C9 H9 0.9300 .
O10 C26 1.247(8) .
O10 Zn2 2.013(4) 2_464
C10 C11 1.384(7) .
C10 H10 0.9300 .
O11 C33 1.235(7) .
O11 Zn2 1.998(4) 3_454
C11 C12 1.481(6) .
O12 C33 1.257(6) .
O12 Zn1 1.963(4) 3_454
C13 C15 1.380(7) .
C13 C14 1.393(6) .
C14 C16 1.397(6) .
C14 H14 0.9300 .
O13 C34 1.11(2) .
O13 H13 0.8500 .
C15 C17 1.374(7) .
C15 H15 0.9300 .
C16 C18 1.362(7) .
C16 H16 0.9300 .
C17 C18 1.404(7) .
C17 H17 0.9300 .
C18 C19 1.481(6) .
C19 Zn1 2.596(5) 3_444
C20 C22 1.372(8) .
C20 C21 1.381(8) .
C21 C23 1.388(8) .
C21 H21 0.9300 .
C22 C24 1.398(9) .
C22 H22 0.9300 .
C23 C25 1.386(9) .
C23 H23 0.9300 .
C24 C25 1.381(10) .
C24 H24 0.9300 .
C25 C26 1.482(7) .
C27 C28 1.373(7) .
C27 C29 1.385(7) .
C28 C30 1.365(7) .
C28 H28 0.9300 .
C29 C31 1.382(7) .
C29 H29 0.9300 .
C30 C32 1.384(7) .
C30 H30 0.9300 .
C31 C32 1.380(7) .
C31 H31 0.9300 .
C32 C33 1.488(7) .
C34 C35 1.56(3) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 H35A 0.9600 .
C35 H35B 0.9599 .
C35 H35C 0.9600 .
