#------------------------------------------------------------------------------
#$Date: 2020-07-28 01:16:21 +0300 (Tue, 28 Jul 2020) $
#$Revision: 254601 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/36/4003639.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_4003639
loop_
_publ_author_name
'Dong, Jinqiao'
'Shen, Pingchuan'
'Ying, Shaoming'
'Li, Zi-Jian'
'Yuan, Yi Di'
'Wang, Yuxiang'
'Zheng, Xiaoyan'
'Peh, Shing Bo'
'Yuan, Hongye'
'Liu, Guoliang'
'Cheng, Youdong'
'Pan, Yutong'
'Shi, Leilei'
'Zhang, Jian'
'Yuan, Daqiang'
'Liu, Bin'
'Zhao, Zujin'
'Tang, Ben Zhong'
'Zhao, Dan'
_publ_section_title
;
 Aggregation-Induced Emission-Responsive Metal--Organic Frameworks
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c02277
_journal_year                    2020
_chemical_formula_moiety         'C360 O91 Zn28'
_chemical_formula_sum            'C360 O91 Zn28'
_chemical_formula_weight         7609.96
_space_group_crystal_system      cubic
_space_group_IT_number           215
_space_group_name_Hall           'P -4 2 3'
_space_group_name_H-M_alt        'P -4 3 m'
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   42.4115(7)
_cell_length_b                   42.4115(7)
_cell_length_c                   42.4115(7)
_cell_measurement_reflns_used    7204
_cell_measurement_temperature    120
_cell_measurement_theta_max      71.42
_cell_measurement_theta_min      4.75
_cell_volume                     76287(2)
_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      120
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11754
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        24.961
_diffrn_reflns_theta_max         24.961
_diffrn_reflns_theta_min         3.456
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.328
_exptl_absorpt_correction_T_min  0.130
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.166
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details
;
 Flack x determined using 674 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.47(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2353
_refine_ls_number_restraints     527
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0858
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1346P)²+111.2130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2157
_refine_ls_wR_factor_ref         0.2448
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_full    0.886
_reflns_Friedel_fraction_max     0.886
_reflns_number_gt                1948
_reflns_number_total             2353
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm0c02277_si_001.cif
_cod_data_source_block           1_sq
_cod_original_cell_volume        76287(4)
_cod_database_code               4003639
_shelx_shelxl_version_number     2014/7
_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   0.970
_shelx_estimated_absorpt_t_min   0.970
_olex2_refinement_description
;
1. Restrained distances
 O3-Zn1 = O4-Zn3
 1.96 with sigma of 0.01
 C14-O2 = C15-O3 = C28-O4
 1.26 with sigma of 0.01
 C1-C2 = C5-C6 = C9-C10 = C13-C14
 1.45 with sigma of 0.01
 C15-C16 = C19-C20 = C23-C24 = C27-C28
 1.45 with sigma of 0.01
 C2-C3 = C3-C4 = C4-C5 = C6-C7 = C7-C8 = C8-C9
 1.39 with sigma of 0.01
 C10-C11 = C11-C12 = C12-C13
 1.39 with sigma of 0.01
 C16-C17 = C17-C18 = C18-C19 = C20-C21
 1.39 with sigma of 0.01
 C21-C22 = C22-C23 = C24-C25 = C25-C26 = C26-C27
 1.39 with sigma of 0.01
 C2-C4 = C3-C5 = C6-C8 = C7-C9 = C10-C12 = C11-C13
 2.4 with sigma of 0.01
 C16-C18 = C17-C19 = C20-C22 = C21-C23 = C24-C26 = C25-C27
 2.4 with sigma of 0.01
 C2-C5 = C6-C9 = C10-C13 = C16-C19 = C20-C23 = C24-C27
 2.8 with sigma of 0.01
 C21-C20 = C22-C21 = C23-C22 = C26-C25 = C25-C24 = C27-C26 = C19-C18 = C18-C17
 = C17-C16 = C3-C2 = C4-C3 = C5-C4 = C7-C6 = C8-C7 = C9-C8 = C11-C10 = C12-C11 =
  C13-C12
 1.39 with sigma of 0.02
 Zn3-O8
 2 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(O8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'-x, z, -y'
'x, -y, -z'
'-x, -z, y'
'-z, -y, x'
'-x, y, -z'
'z, -y, -x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
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
Zn1 Zn 0.52594(10) 0.47406(10) 0.97506(13) 0.132(3) Uani 1 2 d DS TU P . .
Zn2 Zn 0.52664(9) 0.52664(9) 0.52664(9) 0.045(3) Uani 1 6 d S TU P . .
Zn3 Zn 0.9740(2) 0.5207(4) 0.9740(2) 0.517(8) Uani 1 2 d DS TU P . .
O5 O 0.5000 0.5000 1.0000 0.113(13) Uani 1 8 d S TU P . .
O1 O 0.5176(4) 0.4824(4) 0.9329(6) 0.152(10) Uani 1 2 d S TU P . .
O6 O 0.5000 0.5000 0.5000 0.037(13) Uani 1 24 d S TU P . .
O2 O 0.5188(3) 0.5188(3) 0.5686(4) 0.078(7) Uani 1 2 d DS TU P . .
O3 O 0.5707(3) 0.4811(5) 0.9819(4) 0.214(9) Uani 1 1 d D U . . .
O4 O 0.9297(5) 0.5053(12) 0.9717(4) 0.544(18) Uani 1 1 d D U . . .
O7 O 1.0000 0.5000 1.0000 0.53(2) Uani 1 8 d S TU P . .
C1 C 0.5000 0.5000 0.9186(6) 0.136(16) Uani 1 4 d DS TU P . .
C2 C 0.5000 0.5000 0.8842(5) 0.167(17) Uani 1 4 d DS TU P . .
C3 C 0.5199(3) 0.4801(3) 0.8677(5) 0.198(14) Uani 1 2 d DS TU P . .
C4 C 0.5199(3) 0.4801(3) 0.8348(5) 0.209(15) Uani 1 2 d DS TU P . .
C5 C 0.5000 0.5000 0.8182(4) 0.21(2) Uani 1 4 d DS TU P . .
C6 C 0.5000 0.5000 0.7837(4) 0.23(2) Uani 1 4 d DS TU P . .
C7 C 0.5198(3) 0.4802(3) 0.7670(4) 0.275(17) Uani 1 2 d DS TU P . .
C8 C 0.5197(3) 0.4803(3) 0.7343(4) 0.266(17) Uani 1 2 d DS TU P . .
C9 C 0.5000 0.5000 0.7176(4) 0.25(2) Uani 1 4 d DS TU P . .
C10 C 0.5000 0.5000 0.6832(4) 0.23(2) Uani 1 4 d DS TU P . .
C11 C 0.5198(3) 0.5198(3) 0.6665(5) 0.230(16) Uani 1 2 d DS TU P . .
C12 C 0.5199(3) 0.5199(3) 0.6338(5) 0.201(15) Uani 1 2 d DS TU P . .
C13 C 0.5000 0.5000 0.6172(5) 0.174(17) Uani 1 4 d DS TU P . .
C14 C 0.5000 0.5000 0.5829(6) 0.129(17) Uani 1 4 d DS TU P . .
C15 C 0.5848(6) 0.5000 1.0000 0.181(15) Uani 1 2 d DS TU P . .
C16 C 0.6191(5) 0.5000 1.0000 0.212(16) Uani 1 2 d DS TU P . .
C17 C 0.6355(5) 0.4790(6) 0.9805(6) 0.244(13) Uani 1 1 d D U . . .
C18 C 0.6681(5) 0.4813(8) 0.9784(6) 0.321(16) Uani 1 1 d D U . . .
C19 C 0.6850(5) 0.5000 1.0000 0.40(2) Uani 1 2 d DS TU P . .
C20 C 0.7199(5) 0.5000 1.0000 0.46(2) Uani 1 2 d DS TU P . .
C21 C 0.7369(5) 0.5222(9) 1.0177(11) 0.49(2) Uani 1 1 d D U . . .
C22 C 0.7694(5) 0.5187(12) 1.0213(10) 0.54(2) Uani 1 1 d D U . . .
C23 C 0.7859(5) 0.5000 1.0000 0.58(3) Uani 1 2 d DS TU P . .
C24 C 0.8202(6) 0.5000 1.0000 0.62(3) Uani 1 2 d DS TU P . .
C25 C 0.8368(6) 0.5254(10) 1.0127(17) 0.63(3) Uani 1 1 d D U . . .
C26 C 0.8694(6) 0.5267(8) 1.0099(18) 0.62(3) Uani 1 1 d D U . . .
C27 C 0.8859(6) 0.5000 1.0000 0.61(3) Uani 1 2 d DS TU P . .
C28 C 0.9202(7) 0.5000 1.0000 0.58(2) Uani 1 2 d DS TU P . .
O8 O 0.9885(11) 0.5654(10) 0.9885(11) 0.651(3) Uani 1 2 d DS TU P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
Zn1 Zn1 Zn1 59.35(11) 4_657 3_665 ?
Zn1 Zn1 Zn1 61.3(2) 4_657 2_567 ?
Zn1 Zn1 Zn1 59.35(11) 2_567 3_665 ?
O5 Zn1 Zn1 35.79(9) . 4_657 ?
O5 Zn1 Zn1 34.21(18) . 3_665 ?
O5 Zn1 Zn1 35.79(9) . 2_567 ?
O5 Zn1 O3 113.4(6) . . ?
O5 Zn1 O3 113.4(6) . 19_665 ?
O1 Zn1 Zn1 122.0(6) . 4_657 ?
O1 Zn1 Zn1 122.0(6) . 2_567 ?
O1 Zn1 Zn1 74.3(7) . 3_665 ?
O1 Zn1 O5 108.6(8) . . ?
O1 Zn1 O3 107.5(7) . . ?
O1 Zn1 O3 107.5(7) . 19_665 ?
O3 Zn1 Zn1 77.6(6) . 4_657 ?
O3 Zn1 Zn1 77.6(6) 19_665 2_567 ?
O3 Zn1 Zn1 125.6(6) 19_665 3_665 ?
O3 Zn1 Zn1 125.6(6) . 3_665 ?
O3 Zn1 Zn1 126.9(6) . 2_567 ?
O3 Zn1 Zn1 126.9(6) 19_665 4_657 ?
O3 Zn1 O3 106.2(13) . 19_665 ?
O2 Zn2 O6 110.4(6) . . ?
O2 Zn2 O6 110.4(6) 11 . ?
O2 Zn2 O6 110.4(6) 12 . ?
O2 Zn2 O2 108.5(6) 12 11 ?
O2 Zn2 O2 108.5(6) . 11 ?
O2 Zn2 O2 108.5(6) . 12 ?
Zn3 Zn3 Zn3 67.1(6) 3_765 6_567 ?
Zn3 Zn3 Zn3 56.4(3) 3_765 9_757 ?
Zn3 Zn3 Zn3 56.4(3) 6_567 9_757 ?
O4 Zn3 Zn3 122(2) 24 6_567 ?
O4 Zn3 Zn3 80.4(12) 24 3_765 ?
O4 Zn3 Zn3 80.4(12) . 6_567 ?
O4 Zn3 Zn3 134.6(8) . 9_757 ?
O4 Zn3 Zn3 134.6(8) 24 9_757 ?
O4 Zn3 Zn3 122(2) . 3_765 ?
O4 Zn3 O4 78.5(15) 24 . ?
O4 Zn3 O8 126(2) 24 . ?
O4 Zn3 O8 126(2) . . ?
O7 Zn3 Zn3 38.0(2) . 3_765 ?
O7 Zn3 Zn3 29.4(5) . 9_757 ?
O7 Zn3 Zn3 38.0(2) . 6_567 ?
O7 Zn3 O4 116.8(15) . 24 ?
O7 Zn3 O4 116.8(15) . . ?
O7 Zn3 O8 95(2) . . ?
O8 Zn3 Zn3 109.7(18) . 3_765 ?
O8 Zn3 Zn3 109.7(18) . 6_567 ?
O8 Zn3 Zn3 65(2) . 9_757 ?
Zn1 O5 Zn1 111.6(4) 4_657 2_567 ?
Zn1 O5 Zn1 108.43(18) 2_567 3_665 ?
Zn1 O5 Zn1 108.43(18) . 4_657 ?
Zn1 O5 Zn1 108.43(18) 4_657 3_665 ?
Zn1 O5 Zn1 108.43(18) . 2_567 ?
Zn1 O5 Zn1 111.6(4) . 3_665 ?
C1 O1 Zn1 136(2) . . ?
Zn2 O6 Zn2 109.5 4_656 3_665 ?
Zn2 O6 Zn2 109.469(1) 4_656 2_566 ?
Zn2 O6 Zn2 109.5 . 3_665 ?
Zn2 O6 Zn2 109.472(2) . 2_566 ?
Zn2 O6 Zn2 109.472(1) 2_566 3_665 ?
Zn2 O6 Zn2 109.472(1) . 4_656 ?
C14 O2 Zn2 133.1(19) . . ?
C15 O3 Zn1 131(2) . . ?
C28 O4 Zn3 108(2) . . ?
Zn3 O7 Zn3 104.0(4) 9_757 6_567 ?
Zn3 O7 Zn3 104.0(4) 9_757 3_765 ?
Zn3 O7 Zn3 121.2(10) 6_567 3_765 ?
Zn3 O7 Zn3 121.2(10) 9_757 . ?
Zn3 O7 Zn3 104.0(4) 6_567 . ?
Zn3 O7 Zn3 104.0(4) 3_765 . ?
O1 C1 O1 120(3) . 3_665 ?
O1 C1 C2 120.0(17) . . ?
O1 C1 C2 120.0(17) 3_665 . ?
C3 C2 C1 120.5(7) . . ?
C3 C2 C1 120.5(7) 3_665 . ?
C3 C2 C3 119.0(14) 3_665 . ?
C2 C3 C4 120.6(13) . . ?
C5 C4 C3 120.3(13) . . ?
C4 C5 C4 119.2(14) . 3_665 ?
C4 C5 C6 120.4(7) . . ?
C4 C5 C6 120.4(7) 3_665 . ?
C7 C6 C5 120.9(7) 3_665 . ?
C7 C6 C5 120.9(7) . . ?
C7 C6 C7 118.2(14) . 3_665 ?
C6 C7 C8 120.7(13) . . ?
C9 C8 C7 121.1(13) . . ?
C8 C9 C8 118.1(14) 3_665 . ?
C8 C9 C10 121.0(7) 3_665 . ?
C8 C9 C10 121.0(7) . . ?
C11 C10 C9 120.8(7) 3_665 . ?
C11 C10 C9 120.8(7) . . ?
C11 C10 C11 118.4(14) . 3_665 ?
C10 C11 C12 121.0(13) . . ?
C11 C12 C13 120.4(13) . . ?
C12 C13 C12 118.7(14) 3_665 . ?
C12 C13 C14 120.6(7) 3_665 . ?
C12 C13 C14 120.6(7) . . ?
O2 C14 O2 123(3) 3_665 . ?
O2 C14 C13 118.3(14) 3_665 . ?
O2 C14 C13 118.3(14) . . ?
O3 C15 O3 123(3) 6_567 . ?
O3 C15 C16 118.3(15) 6_567 . ?
O3 C15 C16 118.3(15) . . ?
C17 C16 C15 119.7(7) . . ?
C17 C16 C15 119.7(7) 6_567 . ?
C17 C16 C17 120.6(14) 6_567 . ?
C18 C17 C16 119.0(13) . . ?
C17 C18 C19 120.4(13) . . ?
C18 C19 C18 118.8(14) . 6_567 ?
C18 C19 C20 120.6(7) 6_567 . ?
C18 C19 C20 120.6(7) . . ?
C21 C20 C19 121.0(7) . . ?
C21 C20 C19 121.0(7) 6_567 . ?
C21 C20 C21 118.0(15) 6_567 . ?
C22 C21 C20 119.8(15) . . ?
C21 C22 C23 119.2(14) . . ?
C22 C23 C22 119.3(15) 6_567 . ?
C22 C23 C24 120.4(8) . . ?
C22 C23 C24 120.4(8) 6_567 . ?
C25 C24 C23 120.3(7) 6_567 . ?
C25 C24 C23 120.3(7) . . ?
C25 C24 C25 119.3(15) . 6_567 ?
C26 C25 C24 120.1(15) . . ?
C25 C26 C27 119.5(15) . . ?
C26 C27 C26 119.7(15) 6_567 . ?
C26 C27 C28 120.1(8) 6_567 . ?
C26 C27 C28 120.1(8) . . ?
O4 C28 O4 143(4) 6_567 . ?
O4 C28 C27 108.3(19) 6_567 . ?
O4 C28 C27 108.3(19) . . ?
O8 O8 Zn3 115(2) 9_757 . ?
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
Zn1 Zn1 3.052(10) 4_657 ?
Zn1 Zn1 3.112(12) 3_665 ?
Zn1 Zn1 3.052(10) 2_567 ?
Zn1 O5 1.881(6) . ?
Zn1 O1 1.86(2) . ?
Zn1 O3 1.945(12) 19_665 ?
Zn1 O3 1.945(12) . ?
Zn2 O6 1.957(7) . ?
Zn2 O2 1.843(16) 11 ?
Zn2 O2 1.843(16) . ?
Zn2 O2 1.843(16) 12 ?
Zn3 Zn3 2.82(3) 3_765 ?
Zn3 Zn3 2.82(3) 6_567 ?
Zn3 Zn3 3.12(3) 9_757 ?
Zn3 O4 1.991(15) . ?
Zn3 O4 1.991(15) 24 ?
Zn3 O7 1.789(16) . ?
Zn3 O8 2.09(3) . ?
O5 Zn1 1.881(6) 3_665 ?
O5 Zn1 1.881(6) 2_567 ?
O5 Zn1 1.881(6) 4_657 ?
O1 C1 1.22(3) . ?
O6 Zn2 1.957(7) 4_656 ?
O6 Zn2 1.957(7) 3_665 ?
O6 Zn2 1.957(7) 2_566 ?
O2 C14 1.277(13) . ?
O3 C15 1.259(13) . ?
O4 C28 1.285(15) . ?
O7 Zn3 1.789(16) 6_567 ?
O7 Zn3 1.789(16) 3_765 ?
O7 Zn3 1.789(16) 9_757 ?
C1 O1 1.22(3) 3_665 ?
C1 C2 1.455(16) . ?
C2 C3 1.386(13) 3_665 ?
C2 C3 1.387(13) . ?
C3 C4 1.394(12) . ?
C4 C5 1.387(13) . ?
C5 C4 1.388(13) 3_665 ?
C5 C6 1.463(14) . ?
C6 C7 1.382(14) . ?
C6 C7 1.382(14) 3_665 ?
C7 C8 1.386(12) . ?
C8 C9 1.379(14) . ?
C9 C8 1.378(13) 3_665 ?
C9 C10 1.459(14) . ?
C10 C11 1.383(14) . ?
C10 C11 1.383(13) 3_665 ?
C11 C12 1.386(12) . ?
C12 C13 1.386(13) . ?
C13 C12 1.386(13) 3_665 ?
C13 C14 1.453(16) . ?
C14 O2 1.277(13) 3_665 ?
C15 O3 1.259(13) 6_567 ?
C15 C16 1.454(16) . ?
C16 C17 1.401(13) 6_567 ?
C16 C17 1.401(13) . ?
C17 C18 1.388(12) . ?
C18 C19 1.408(13) . ?
C19 C18 1.408(13) 6_567 ?
C19 C20 1.480(15) . ?
C20 C21 1.403(14) 6_567 ?
C20 C21 1.403(14) . ?
C21 C22 1.393(13) . ?
C22 C23 1.393(14) . ?
C23 C22 1.393(14) 6_567 ?
C23 C24 1.452(15) . ?
C24 C25 1.393(14) . ?
C24 C25 1.394(14) 6_567 ?
C25 C26 1.390(13) . ?
C26 C27 1.395(14) . ?
C27 C26 1.395(14) 6_567 ?
C27 C28 1.454(16) . ?
C28 O4 1.285(15) 6_567 ?
O8 O8 1.38(13) 9_757 ?
