#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:14:00 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281429 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/59/7245991.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_7245991
loop_
_publ_author_name
'Fan, Chuanbin'
'Huang, Guimei'
'Xing, Zhiyong'
'Wang, Junli'
'Pang, Yaqin'
'Huang, Qingping'
'Huang, Shifu'
'Zong, Ziao'
'Guo, Feng'
_publ_section_title
;
 Three multi-responsive luminescent Zn-CPs for the detection of
 antibiotics/cations/anions in aqueous media
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              593
_journal_page_last               600
_journal_paper_doi               10.1039/D2CE01507B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C34 H26 N4 O6 Zn'
_chemical_formula_sum            'C34 H26 N4 O6 Zn'
_chemical_formula_weight         651.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-11-03 deposited with the CCDC.	2022-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.4090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.4085(8)
_cell_length_b                   7.3774(2)
_cell_length_c                   16.2629(5)
_cell_measurement_reflns_used    9054
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.304
_cell_measurement_theta_min      2.504
_cell_volume                     2927.60(15)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 VENTURE '
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32309
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.416
_diffrn_reflns_theta_min         2.504
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.894
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0993 before and 0.0519 after correction.
The Ratio of minimum to maximum transmission is 0.9021.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0199P)²+5.8016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4702
_reflns_number_total             6017
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01507b2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7245990--7245992.cif.'
_cod_database_code               7245991
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.932
_shelx_estimated_absorpt_t_min   0.870
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C24(H24), C17(H17), C34(H34), C16(H16), C19(H19), C20(H20),
 C12(H12), C33(H33), C4(H4), C22(H22), C3(H3), C30(H30), C7(H7), C27(H27),
 C23(H23), C31(H31), C9(H9), C28(H28), C13(H13), C6(H6), C14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.500000 -0.97554(7) 0.750000 0.01963(13) Uani 1 2 d S T P . .
Zn1 Zn 1.000000 0.97620(7) 0.750000 0.02384(14) Uani 1 2 d S T P . .
O5 O 0.55374(9) -0.8320(3) 0.68850(15) 0.0321(6) Uani 1 1 d . . . . .
O4 O 0.64524(9) -0.0792(3) 0.56005(15) 0.0341(6) Uani 1 1 d . . . . .
O1 O 0.94876(9) 0.8417(3) 0.67803(15) 0.0324(6) Uani 1 1 d . . . . .
N4 N 0.55244(10) 1.8631(3) 0.81494(15) 0.0209(5) Uani 1 1 d . . . . .
N3 N 0.60513(10) 1.6360(4) 0.85518(16) 0.0245(6) Uani 1 1 d . . . . .
N1 N 0.94933(10) 1.1203(4) 0.82065(16) 0.0251(6) Uani 1 1 d . . . . .
O2 O 1.01951(10) 0.6723(3) 0.64145(19) 0.0460(7) Uani 1 1 d . . . . .
N2 N 0.89833(10) 1.3272(4) 0.87808(17) 0.0259(6) Uani 1 1 d . . . . .
O6 O 0.47985(10) -0.7195(4) 0.62570(18) 0.0466(7) Uani 1 1 d . . . . .
O3 O 0.82913(11) 0.1085(4) 0.57469(18) 0.0531(8) Uani 1 1 d . . . . .
C35 C 0.56925(12) 1.6969(4) 0.79798(19) 0.0220(6) Uani 1 1 d . . . . .
H35 H 0.557352 1.629285 0.751130 0.026 Uiso 1 1 calc R . . . .
C24 C 0.92619(12) 1.2814(4) 0.8113(2) 0.0241(7) Uani 1 1 d . . . . .
H24 H 0.928980 1.354833 0.763596 0.029 Uiso 1 1 calc R . . . .
C17 C 0.53537(13) -0.4052(4) 0.58230(19) 0.0247(7) Uani 1 1 d . . . . .
H17 H 0.497092 -0.411813 0.570631 0.030 Uiso 1 1 calc R . . . .
C29 C 0.69272(12) 1.4676(4) 0.8652(2) 0.0250(7) Uani 1 1 d . . . . .
C18 C 0.56246(12) -0.5551(4) 0.61520(19) 0.0230(7) Uani 1 1 d . . . . .
C21 C 0.52936(13) -0.7147(4) 0.6432(2) 0.0257(7) Uani 1 1 d . . . . .
C1 C 0.96995(13) 0.6977(5) 0.6483(2) 0.0300(8) Uani 1 1 d . . . . .
C26 C 0.80743(12) 1.4823(4) 0.8800(2) 0.0259(7) Uani 1 1 d . . . . .
C34 C 0.57917(13) 1.9099(5) 0.88759(19) 0.0278(7) Uani 1 1 d . . . . .
H34 H 0.575385 2.022063 0.915592 0.033 Uiso 1 1 calc R . . . .
C16 C 0.56310(13) -0.2471(4) 0.56634(19) 0.0251(7) Uani 1 1 d . . . . .
H16 H 0.544046 -0.144397 0.545065 0.030 Uiso 1 1 calc R . . . .
C2 C 0.93049(12) 0.5504(4) 0.6233(2) 0.0253(7) Uani 1 1 d . . . . .
C15 C 0.61915(13) -0.2396(4) 0.5817(2) 0.0254(7) Uani 1 1 d . . . . .
C19 C 0.61937(12) -0.5476(4) 0.6288(2) 0.0258(7) Uani 1 1 d . . . . .
H19 H 0.638448 -0.650088 0.650302 0.031 Uiso 1 1 calc R . . . .
C20 C 0.64778(13) -0.3899(5) 0.6108(2) 0.0285(7) Uani 1 1 d . . . . .
H20 H 0.686471 -0.384961 0.618288 0.034 Uiso 1 1 calc R . . . .
C11 C 0.68932(13) -0.0249(4) 0.6094(2) 0.0280(7) Uani 1 1 d . . . . .
C12 C 0.68504(14) -0.0071(5) 0.6937(2) 0.0338(8) Uani 1 1 d . . . . .
H12 H 0.651614 -0.034237 0.719812 0.041 Uiso 1 1 calc R . . . .
C33 C 0.61180(14) 1.7701(5) 0.9128(2) 0.0310(8) Uani 1 1 d . . . . .
H33 H 0.634690 1.766213 0.960838 0.037 Uiso 1 1 calc R . . . .
C4 C 0.91647(13) 0.2411(5) 0.5796(2) 0.0301(8) Uani 1 1 d . . . . .
H4 H 0.930732 0.129198 0.560752 0.036 Uiso 1 1 calc R . . . .
C22 C 0.93537(14) 1.0621(5) 0.8977(2) 0.0351(8) Uani 1 1 d . . . . .
H22 H 0.946185 0.949962 0.921863 0.042 Uiso 1 1 calc R . . . .
C3 C 0.95078(13) 0.3882(5) 0.5931(2) 0.0275(7) Uani 1 1 d . . . . .
H3 H 0.988625 0.378011 0.581611 0.033 Uiso 1 1 calc R . . . .
C32 C 0.63061(12) 1.4562(4) 0.8583(2) 0.0296(8) Uani 1 1 d . . . . .
H32A H 0.619995 1.388003 0.807988 0.036 Uiso 1 1 calc R . . . .
H32B H 0.616755 1.388850 0.906187 0.036 Uiso 1 1 calc R . . . .
C30 C 0.72072(13) 1.3558(5) 0.9197(2) 0.0320(8) Uani 1 1 d . . . . .
H30 H 0.700999 1.273070 0.952503 0.038 Uiso 1 1 calc R . . . .
C7 C 0.87459(13) 0.5660(5) 0.6358(2) 0.0312(8) Uani 1 1 d . . . . .
H7 H 0.860186 0.677362 0.655075 0.037 Uiso 1 1 calc R . . . .
C27 C 0.77925(14) 1.5930(5) 0.8254(2) 0.0355(8) Uani 1 1 d . . . . .
H27 H 0.798969 1.674988 0.792118 0.043 Uiso 1 1 calc R . . . .
C23 C 0.90412(14) 1.1878(5) 0.9337(2) 0.0357(8) Uani 1 1 d . . . . .
H23 H 0.889054 1.181667 0.986954 0.043 Uiso 1 1 calc R . . . .
C25 C 0.86903(13) 1.4991(5) 0.8902(2) 0.0310(8) Uani 1 1 d . . . . .
H25A H 0.882284 1.589246 0.850154 0.037 Uiso 1 1 calc R . . . .
H25B H 0.877919 1.545390 0.946050 0.037 Uiso 1 1 calc R . . . .
C5 C 0.86088(14) 0.2597(5) 0.5940(2) 0.0349(8) Uani 1 1 d . . . . .
C31 C 0.77756(14) 1.3632(5) 0.9269(2) 0.0353(8) Uani 1 1 d . . . . .
H31 H 0.796184 1.285147 0.964759 0.042 Uiso 1 1 calc R . . . .
C9 C 0.73705(14) 0.0211(5) 0.5704(2) 0.0336(8) Uani 1 1 d . . . . .
H9 H 0.739265 0.012900 0.512246 0.040 Uiso 1 1 calc R . . . .
C28 C 0.72221(14) 1.5864(5) 0.8181(2) 0.0391(9) Uani 1 1 d . . . . .
H28 H 0.703531 1.664526 0.780387 0.047 Uiso 1 1 calc R . . . .
C13 C 0.73026(16) 0.0508(5) 0.7394(2) 0.0385(9) Uani 1 1 d . . . . .
H13 H 0.727716 0.062005 0.797372 0.046 Uiso 1 1 calc R . . . .
C6 C 0.83962(14) 0.4219(5) 0.6206(2) 0.0357(8) Uani 1 1 d . . . . .
H6 H 0.801363 0.434437 0.628409 0.043 Uiso 1 1 calc R . . . .
C8 C 0.78144(14) 0.0792(5) 0.6177(2) 0.0379(9) Uani 1 1 d . . . . .
C14 C 0.77932(16) 0.0928(5) 0.7024(2) 0.0416(9) Uani 1 1 d . . . . .
H14 H 0.810481 0.129867 0.734262 0.050 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 0.0000 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'
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
_geom_angle_publ_flag
O5 Zn2 O5 115.21(14) 2_656 . ?
O5 Zn2 N4 118.02(10) 2_656 1_525 ?
O5 Zn2 N4 99.20(9) 2_656 2_626 ?
O5 Zn2 N4 118.02(10) . 2_626 ?
O5 Zn2 N4 99.20(9) . 1_525 ?
N4 Zn2 N4 108.02(14) 2_626 1_525 ?
O1 Zn1 O1 119.21(14) 2_756 . ?
O1 Zn1 N1 102.48(10) 2_756 2_756 ?
O1 Zn1 N1 108.57(10) . 2_756 ?
O1 Zn1 N1 108.57(10) 2_756 . ?
O1 Zn1 N1 102.48(10) . . ?
N1 Zn1 N1 116.23(15) 2_756 . ?
C21 O5 Zn2 110.49(19) . . ?
C11 O4 C15 116.9(3) . . ?
C1 O1 Zn1 112.8(2) . . ?
C35 N4 Zn2 129.1(2) . 1_585 ?
C35 N4 C34 105.5(3) . . ?
C34 N4 Zn2 125.4(2) . 1_585 ?
C35 N3 C33 107.3(3) . . ?
C35 N3 C32 126.7(3) . . ?
C33 N3 C32 125.9(3) . . ?
C24 N1 Zn1 132.5(2) . . ?
C24 N1 C22 105.7(3) . . ?
C22 N1 Zn1 121.6(2) . . ?
C24 N2 C23 107.4(3) . . ?
C24 N2 C25 125.7(3) . . ?
C23 N2 C25 126.8(3) . . ?
C8 O3 C5 118.7(3) . . ?
N4 C35 N3 111.5(3) . . ?
N4 C35 H35 124.3 . . ?
N3 C35 H35 124.3 . . ?
N1 C24 N2 110.9(3) . . ?
N1 C24 H24 124.5 . . ?
N2 C24 H24 124.5 . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(3) . . ?
C30 C29 C32 119.5(3) . . ?
C28 C29 C32 121.8(3) . . ?
C28 C29 C30 118.7(3) . . ?
C17 C18 C21 119.1(3) . . ?
C17 C18 C19 119.3(3) . . ?
C19 C18 C21 121.4(3) . . ?
O5 C21 C18 117.4(3) . . ?
O6 C21 O5 123.6(3) . . ?
O6 C21 C18 118.8(3) . . ?
O1 C1 C2 116.1(3) . . ?
O2 C1 O1 124.5(3) . . ?
O2 C1 C2 119.3(3) . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 C31 118.1(3) . . ?
C31 C26 C25 121.8(3) . . ?
N4 C34 H34 125.4 . . ?
C33 C34 N4 109.2(3) . . ?
C33 C34 H34 125.4 . . ?
C17 C16 H16 120.4 . . ?
C17 C16 C15 119.2(3) . . ?
C15 C16 H16 120.4 . . ?
C3 C2 C1 119.2(3) . . ?
C7 C2 C1 121.7(3) . . ?
C7 C2 C3 118.9(3) . . ?
C16 C15 O4 116.4(3) . . ?
C16 C15 C20 121.1(3) . . ?
C20 C15 O4 122.4(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 119.4(3) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C12 C11 O4 121.7(3) . . ?
C9 C11 O4 117.1(3) . . ?
C9 C11 C12 121.1(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 H12 120.6 . . ?
N3 C33 H33 126.8 . . ?
C34 C33 N3 106.4(3) . . ?
C34 C33 H33 126.8 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
N1 C22 H22 125.2 . . ?
C23 C22 N1 109.7(3) . . ?
C23 C22 H22 125.2 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
N3 C32 C29 112.0(3) . . ?
N3 C32 H32A 109.2 . . ?
N3 C32 H32B 109.2 . . ?
C29 C32 H32A 109.2 . . ?
C29 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.0(3) . . ?
C28 C27 H27 119.5 . . ?
N2 C23 H23 126.9 . . ?
C22 C23 N2 106.2(3) . . ?
C22 C23 H23 126.9 . . ?
N2 C25 C26 113.5(3) . . ?
N2 C25 H25A 108.9 . . ?
N2 C25 H25B 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C4 C5 O3 115.1(3) . . ?
C6 C5 O3 123.7(3) . . ?
C6 C5 C4 121.0(3) . . ?
C26 C31 C30 121.1(3) . . ?
C26 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C11 C9 H9 120.7 . . ?
C8 C9 C11 118.5(3) . . ?
C8 C9 H9 120.7 . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.5(3) . . ?
C14 C13 H13 119.3 . . ?
C7 C6 H6 120.4 . . ?
C5 C6 C7 119.2(3) . . ?
C5 C6 H6 120.4 . . ?
C9 C8 O3 115.0(3) . . ?
C9 C8 C14 122.0(3) . . ?
C14 C8 O3 122.8(3) . . ?
C13 C14 H14 121.0 . . ?
C8 C14 C13 118.0(3) . . ?
C8 C14 H14 121.0 . . ?
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
Zn2 O5 1.977(2) 2_656 ?
Zn2 O5 1.977(2) . ?
Zn2 N4 2.026(2) 2_626 ?
Zn2 N4 2.026(2) 1_525 ?
Zn1 O1 1.961(2) 2_756 ?
Zn1 O1 1.961(2) . ?
Zn1 N1 2.012(3) 2_756 ?
Zn1 N1 2.012(3) . ?
O5 C21 1.275(4) . ?
O4 C15 1.393(4) . ?
O4 C11 1.386(4) . ?
O1 C1 1.281(4) . ?
N4 C35 1.324(4) . ?
N4 C34 1.380(4) . ?
N3 C35 1.339(4) . ?
N3 C33 1.369(4) . ?
N3 C32 1.465(4) . ?
N1 C24 1.323(4) . ?
N1 C22 1.376(4) . ?
O2 C1 1.232(4) . ?
N2 C24 1.339(4) . ?
N2 C23 1.374(4) . ?
N2 C25 1.472(4) . ?
O6 C21 1.235(4) . ?
O3 C5 1.390(4) . ?
O3 C8 1.390(4) . ?
C35 H35 0.9500 . ?
C24 H24 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.389(4) . ?
C17 C16 1.376(4) . ?
C29 C32 1.520(4) . ?
C29 C30 1.379(4) . ?
C29 C28 1.379(5) . ?
C18 C21 1.505(4) . ?
C18 C19 1.402(4) . ?
C1 C2 1.502(4) . ?
C26 C27 1.378(5) . ?
C26 C25 1.514(4) . ?
C26 C31 1.384(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.360(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.386(4) . ?
C2 C3 1.389(5) . ?
C2 C7 1.389(4) . ?
C15 C20 1.388(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(4) . ?
C20 H20 0.9500 . ?
C11 C12 1.384(5) . ?
C11 C9 1.383(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(5) . ?
C33 H33 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.384(4) . ?
C4 C5 1.390(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.345(5) . ?
C3 H3 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C30 H30 0.9500 . ?
C30 C31 1.391(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.382(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(5) . ?
C23 H23 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C5 C6 1.378(5) . ?
C31 H31 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.382(5) . ?
C28 H28 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.388(5) . ?
C6 H6 0.9500 . ?
C8 C14 1.383(5) . ?
C14 H14 0.9500 . ?
