#------------------------------------------------------------------------------
#$Date: 2020-11-06 12:55:25 +0100 (vie 06 de nov de 2020) $
#$Revision: 258781 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/55/7705538.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_7705538
loop_
_publ_author_name
'Udomsasporn, Kwanchanok'
'Haesuwannakij, Setsiri'
'Piromjitpong, Parichat'
'Chumsaeng, Phongnarin'
'Phomphrai, Khamphee'
_publ_section_title
;
 Comparative bindings of lactones, lactide, and cyclic carbonates:
 experimental insights into the coordination step of polymerization.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14378
_journal_page_last               14382
_journal_paper_doi               10.1039/d0dt03323e
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C22 H6 B F15 O2'
_chemical_formula_sum            'C22 H6 B F15 O2'
_chemical_formula_weight         598.08
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-04
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-09-23 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.8191(9)
_cell_length_b                   13.9430(10)
_cell_length_c                   20.8344(15)
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.296
_cell_measurement_theta_min      2.441
_cell_volume                     4304.9(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            106403
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.440
_diffrn_reflns_theta_min         2.231
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0939 before and 0.0849 after correction. The Ratio of minimum to maximum transmission is 0.9084. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
;
 Flack x determined using 3511 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         8858
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0636P)²+4.1007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1182
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                8024
_reflns_number_total             8858
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03323e2.cif
_cod_data_source_block           mo_kpku20161027_bcf_bl_02_0m_a
_cod_depositor_comments
'Adding full bibliography for 7705532--7705538.cif.'
_cod_database_code               7705538
_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.
;
_shelx_estimated_absorpt_t_max   0.968
_shelx_estimated_absorpt_t_min   0.960
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Rigid body (RIGU) restrains
 C11A, C12A, F6A, C13A, F7A, F8A, C14A, C15A, F9A, C16A, F10A
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3.a Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C3A(H3AA,H3AB), C4A(H4AA,H4AB), C2B(H2BA,H2BB), C3B(H3BA,
 H3BB), C4B(H4BA,H4BB)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, 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
F1A F 0.30167(19) 0.3909(2) 0.59823(15) 0.0282(6) Uani 1 1 d . . . . .
F2A F 0.3323(2) 0.2071(2) 0.56842(16) 0.0369(7) Uani 1 1 d . . . . .
F3A F 0.5045(3) 0.1423(2) 0.55370(18) 0.0478(9) Uani 1 1 d . . . . .
F4A F 0.6443(2) 0.2642(2) 0.57025(17) 0.0410(8) Uani 1 1 d . . . . .
F5A F 0.61675(18) 0.4470(2) 0.59948(16) 0.0317(7) Uani 1 1 d . . . . .
F6A F 0.32946(18) 0.71706(19) 0.60855(14) 0.0240(5) Uani 1 1 d . U . . .
F7A F 0.21468(19) 0.77898(19) 0.69854(14) 0.0260(6) Uani 1 1 d . U . . .
F8A F 0.1828(2) 0.6724(2) 0.80415(13) 0.0263(5) Uani 1 1 d . U . . .
F9A F 0.2673(2) 0.5006(2) 0.81957(14) 0.0301(6) Uani 1 1 d . U . . .
F10A F 0.3770(2) 0.4332(2) 0.72850(14) 0.0279(6) Uani 1 1 d . U . . .
F11A F 0.49256(19) 0.71886(19) 0.53204(13) 0.0241(6) Uani 1 1 d . . . . .
F12A F 0.6221(2) 0.8384(2) 0.56736(17) 0.0384(8) Uani 1 1 d . . . . .
F13A F 0.7169(2) 0.8091(3) 0.67761(18) 0.0440(9) Uani 1 1 d . . . . .
F14A F 0.6777(2) 0.6540(3) 0.75280(17) 0.0444(9) Uani 1 1 d . . . . .
F15A F 0.5489(2) 0.5299(2) 0.71720(15) 0.0350(8) Uani 1 1 d . . . . .
O1A O 0.3851(2) 0.5636(2) 0.54280(15) 0.0171(6) Uani 1 1 d . . . . .
O2A O 0.5046(2) 0.5282(2) 0.48259(15) 0.0198(7) Uani 1 1 d . . . . .
C1A C 0.4216(3) 0.5550(3) 0.4889(2) 0.0144(8) Uani 1 1 d . . . . .
C2A C 0.5303(3) 0.5314(4) 0.4135(2) 0.0220(10) Uani 1 1 d . . . . .
H2AA H 0.565958 0.474088 0.401579 0.026 Uiso 1 1 calc R . . . .
H2AB H 0.566287 0.589515 0.404050 0.026 Uiso 1 1 calc R . . . .
C3A C 0.4420(4) 0.5334(4) 0.3775(2) 0.0266(11) Uani 1 1 d . . . . .
H3AA H 0.423502 0.468090 0.364323 0.032 Uiso 1 1 calc R . . . .
H3AB H 0.446012 0.574763 0.339016 0.032 Uiso 1 1 calc R . . . .
C4A C 0.3758(3) 0.5754(3) 0.4271(2) 0.0183(9) Uani 1 1 d . . . . .
H4AA H 0.367612 0.645257 0.420743 0.022 Uiso 1 1 calc R . . . .
H4AB H 0.316344 0.543354 0.424848 0.022 Uiso 1 1 calc R . . . .
C5A C 0.4574(3) 0.4286(3) 0.6025(2) 0.0210(10) Uani 1 1 d . . . . .
C6A C 0.3886(3) 0.3624(3) 0.5926(2) 0.0216(10) Uani 1 1 d . . . . .
C7A C 0.4021(4) 0.2675(4) 0.5769(2) 0.0268(11) Uani 1 1 d . . . . .
C8A C 0.4890(4) 0.2344(4) 0.5693(2) 0.0315(12) Uani 1 1 d . . . . .
C9A C 0.5601(4) 0.2959(4) 0.5780(3) 0.0302(12) Uani 1 1 d . . . . .
C10A C 0.5434(3) 0.3912(3) 0.5940(2) 0.0237(10) Uani 1 1 d . . . . .
C11A C 0.3562(3) 0.5699(3) 0.6628(2) 0.0165(7) Uani 1 1 d . U . . .
C12A C 0.3128(3) 0.6580(3) 0.6585(2) 0.0175(7) Uani 1 1 d . U . . .
C13A C 0.2545(3) 0.6921(3) 0.7048(2) 0.0184(7) Uani 1 1 d . U . . .
C14A C 0.2378(3) 0.6387(3) 0.7587(2) 0.0179(7) Uani 1 1 d . U . . .
C15A C 0.2805(3) 0.5509(3) 0.7659(2) 0.0193(7) Uani 1 1 d . U . . .
C16A C 0.3372(3) 0.5175(3) 0.7185(2) 0.0176(7) Uani 1 1 d . U . . .
C17A C 0.5160(3) 0.6155(3) 0.6215(2) 0.0186(9) Uani 1 1 d . . . . .
C18A C 0.5379(3) 0.6971(3) 0.5869(2) 0.0212(10) Uani 1 1 d . . . . .
C19A C 0.6045(3) 0.7616(3) 0.6042(3) 0.0259(11) Uani 1 1 d . . . . .
C20A C 0.6516(3) 0.7479(4) 0.6596(3) 0.0282(11) Uani 1 1 d . . . . .
C21A C 0.6324(3) 0.6684(4) 0.6979(3) 0.0311(12) Uani 1 1 d . . . . .
C22A C 0.5666(3) 0.6065(4) 0.6775(2) 0.0250(10) Uani 1 1 d . . . . .
B1A B 0.4327(3) 0.5417(4) 0.6091(2) 0.0177(10) Uani 1 1 d . . . . .
F1B F 0.95146(18) 0.8789(2) 0.40064(15) 0.0265(6) Uani 1 1 d . . . . .
F2B F 0.9203(2) 0.6934(2) 0.42435(16) 0.0353(7) Uani 1 1 d . . . . .
F3B F 0.7488(3) 0.6282(2) 0.43865(18) 0.0416(8) Uani 1 1 d . . . . .
F4B F 0.6077(2) 0.7540(2) 0.42923(17) 0.0366(7) Uani 1 1 d . . . . .
F5B F 0.63665(18) 0.9379(2) 0.40726(15) 0.0278(6) Uani 1 1 d . . . . .
F6B F 0.92859(18) 1.2033(2) 0.39023(13) 0.0238(6) Uani 1 1 d . . . . .
F7B F 1.0413(2) 1.2605(2) 0.29751(17) 0.0394(8) Uani 1 1 d . . . . .
F8B F 1.0667(2) 1.1488(3) 0.19195(15) 0.0411(9) Uani 1 1 d . . . . .
F9B F 0.9741(2) 0.9810(2) 0.18004(14) 0.0344(8) Uani 1 1 d . . . . .
F10B F 0.8682(2) 0.9192(2) 0.27363(14) 0.0310(7) Uani 1 1 d . . . . .
F11B F 0.69865(18) 1.0214(2) 0.28960(13) 0.0255(6) Uani 1 1 d . . . . .
F12B F 0.57696(18) 1.1529(2) 0.25366(14) 0.0290(7) Uani 1 1 d . . . . .
F13B F 0.55041(19) 1.3128(2) 0.32633(15) 0.0305(7) Uani 1 1 d . . . . .
F14B F 0.6483(2) 1.3380(2) 0.43616(14) 0.0292(7) Uani 1 1 d . . . . .
F15B F 0.77074(17) 1.21161(18) 0.47120(12) 0.0198(6) Uani 1 1 d . . . . .
O1B O 0.8736(2) 1.0522(2) 0.45813(15) 0.0163(6) Uani 1 1 d . . . . .
O2B O 0.7548(2) 1.0266(2) 0.52085(15) 0.0199(7) Uani 1 1 d . . . . .
C1B C 0.8391(3) 1.0476(3) 0.5127(2) 0.0156(9) Uani 1 1 d . . . . .
C2B C 0.7323(3) 1.0387(4) 0.5899(2) 0.0225(10) Uani 1 1 d . . . . .
H2BA H 0.690334 0.987938 0.604547 0.027 Uiso 1 1 calc R . . . .
H2BB H 0.704498 1.102097 0.597925 0.027 Uiso 1 1 calc R . . . .
C3B C 0.8224(3) 1.0304(4) 0.6237(2) 0.0230(10) Uani 1 1 d . . . . .
H3BA H 0.835715 0.963107 0.635544 0.028 Uiso 1 1 calc R . . . .
H3BB H 0.824231 1.070761 0.662806 0.028 Uiso 1 1 calc R . . . .
C4B C 0.8880(3) 1.0670(3) 0.5729(2) 0.0189(9) Uani 1 1 d . . . . .
H4BA H 0.899819 1.136453 0.578262 0.023 Uiso 1 1 calc R . . . .
H4BB H 0.945874 1.031735 0.574510 0.023 Uiso 1 1 calc R . . . .
C5B C 0.7956(3) 0.9186(3) 0.4005(2) 0.0176(9) Uani 1 1 d . . . . .
C6B C 0.8645(3) 0.8501(3) 0.4064(2) 0.0217(10) Uani 1 1 d . . . . .
C7B C 0.8508(3) 0.7551(4) 0.4183(2) 0.0250(10) Uani 1 1 d . . . . .
C8B C 0.7633(4) 0.7217(3) 0.4254(2) 0.0275(11) Uani 1 1 d . . . . .
C9B C 0.6925(3) 0.7859(4) 0.4206(2) 0.0245(10) Uani 1 1 d . . . . .
C10B C 0.7098(3) 0.8800(3) 0.4093(2) 0.0197(9) Uani 1 1 d . . . . .
C11B C 0.8946(3) 1.0570(3) 0.3382(2) 0.0166(9) Uani 1 1 d . . . . .
C12B C 0.9403(3) 1.1438(3) 0.3403(2) 0.0202(9) Uani 1 1 d . . . . .
C13B C 1.0000(3) 1.1755(4) 0.2924(2) 0.0258(10) Uani 1 1 d . . . . .
C14B C 1.0113(3) 1.1186(4) 0.2391(2) 0.0256(11) Uani 1 1 d . . . . .
C15B C 0.9653(3) 1.0349(4) 0.2336(2) 0.0253(11) Uani 1 1 d . . . . .
C16B C 0.9096(3) 1.0035(4) 0.2833(2) 0.0226(10) Uani 1 1 d . . . . .
C17B C 0.7397(3) 1.1071(3) 0.3831(2) 0.0166(9) Uani 1 1 d . . . . .
C18B C 0.6870(3) 1.0984(3) 0.3279(2) 0.0186(9) Uani 1 1 d . . . . .
C19B C 0.6240(3) 1.1655(4) 0.3085(2) 0.0191(9) Uani 1 1 d . . . . .
C20B C 0.6098(3) 1.2463(3) 0.3445(2) 0.0212(9) Uani 1 1 d . . . . .
C21B C 0.6591(3) 1.2583(3) 0.4001(2) 0.0189(9) Uani 1 1 d . . . . .
C22B C 0.7228(3) 1.1907(3) 0.4181(2) 0.0160(9) Uani 1 1 d . . . . .
B1B B 0.8219(3) 1.0312(4) 0.3936(2) 0.0151(9) Uani 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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
C1A O1A B1A 124.9(3) . . ?
C1A O2A C2A 109.4(4) . . ?
O1A C1A O2A 122.0(4) . . ?
O1A C1A C4A 124.2(4) . . ?
O2A C1A C4A 113.7(4) . . ?
O2A C2A H2AA 110.7 . . ?
O2A C2A H2AB 110.7 . . ?
O2A C2A C3A 105.0(4) . . ?
H2AA C2A H2AB 108.8 . . ?
C3A C2A H2AA 110.7 . . ?
C3A C2A H2AB 110.7 . . ?
C2A C3A H3AA 111.2 . . ?
C2A C3A H3AB 111.2 . . ?
C2A C3A C4A 103.0(4) . . ?
H3AA C3A H3AB 109.1 . . ?
C4A C3A H3AA 111.2 . . ?
C4A C3A H3AB 111.2 . . ?
C1A C4A C3A 102.6(4) . . ?
C1A C4A H4AA 111.2 . . ?
C1A C4A H4AB 111.2 . . ?
C3A C4A H4AA 111.2 . . ?
C3A C4A H4AB 111.2 . . ?
H4AA C4A H4AB 109.2 . . ?
C6A C5A B1A 119.5(4) . . ?
C10A C5A C6A 113.9(4) . . ?
C10A C5A B1A 125.5(4) . . ?
F1A C6A C5A 119.4(4) . . ?
F1A C6A C7A 116.2(4) . . ?
C7A C6A C5A 124.4(5) . . ?
F2A C7A C6A 121.3(5) . . ?
F2A C7A C8A 119.6(4) . . ?
C8A C7A C6A 119.1(5) . . ?
F3A C8A C7A 120.5(5) . . ?
F3A C8A C9A 119.8(5) . . ?
C9A C8A C7A 119.6(5) . . ?
F4A C9A C8A 119.8(5) . . ?
F4A C9A C10A 120.8(5) . . ?
C8A C9A C10A 119.4(5) . . ?
F5A C10A C5A 121.0(4) . . ?
F5A C10A C9A 115.4(4) . . ?
C5A C10A C9A 123.5(5) . . ?
C12A C11A C16A 115.0(4) . . ?
C12A C11A B1A 119.2(4) . . ?
C16A C11A B1A 125.4(4) . . ?
F6A C12A C11A 120.3(4) . . ?
F6A C12A C13A 116.3(4) . . ?
C13A C12A C11A 123.3(4) . . ?
F7A C13A C12A 121.0(4) . . ?
F7A C13A C14A 119.1(4) . . ?
C14A C13A C12A 119.9(4) . . ?
F8A C14A C13A 120.0(4) . . ?
F8A C14A C15A 120.9(4) . . ?
C13A C14A C15A 119.1(4) . . ?
F9A C15A C14A 119.2(4) . . ?
F9A C15A C16A 120.8(4) . . ?
C16A C15A C14A 120.0(4) . . ?
F10A C16A C11A 120.2(4) . . ?
F10A C16A C15A 117.1(4) . . ?
C15A C16A C11A 122.7(4) . . ?
C18A C17A C22A 112.6(4) . . ?
C18A C17A B1A 127.9(4) . . ?
C22A C17A B1A 118.9(4) . . ?
F11A C18A C17A 120.3(4) . . ?
F11A C18A C19A 115.3(4) . . ?
C19A C18A C17A 124.4(5) . . ?
F12A C19A C18A 120.5(5) . . ?
F12A C19A C20A 119.8(4) . . ?
C20A C19A C18A 119.7(5) . . ?
F13A C20A C19A 121.1(5) . . ?
F13A C20A C21A 119.5(5) . . ?
C19A C20A C21A 119.4(5) . . ?
F14A C21A C20A 120.3(5) . . ?
F14A C21A C22A 121.7(5) . . ?
C22A C21A C20A 118.0(5) . . ?
F15A C22A C17A 118.1(4) . . ?
C21A C22A F15A 116.0(5) . . ?
C21A C22A C17A 125.8(5) . . ?
O1A B1A C5A 102.4(4) . . ?
O1A B1A C11A 103.9(3) . . ?
O1A B1A C17A 110.8(4) . . ?
C5A B1A C11A 116.5(4) . . ?
C5A B1A C17A 117.2(4) . . ?
C17A B1A C11A 105.3(4) . . ?
C1B O1B B1B 124.7(3) . . ?
C1B O2B C2B 108.5(3) . . ?
O1B C1B O2B 121.7(4) . . ?
O1B C1B C4B 124.5(4) . . ?
O2B C1B C4B 113.8(4) . . ?
O2B C2B H2BA 110.9 . . ?
O2B C2B H2BB 110.9 . . ?
O2B C2B C3B 104.1(4) . . ?
H2BA C2B H2BB 108.9 . . ?
C3B C2B H2BA 110.9 . . ?
C3B C2B H2BB 110.9 . . ?
C2B C3B H3BA 111.3 . . ?
C2B C3B H3BB 111.3 . . ?
C2B C3B C4B 102.3(4) . . ?
H3BA C3B H3BB 109.2 . . ?
C4B C3B H3BA 111.3 . . ?
C4B C3B H3BB 111.3 . . ?
C1B C4B C3B 102.5(4) . . ?
C1B C4B H4BA 111.3 . . ?
C1B C4B H4BB 111.3 . . ?
C3B C4B H4BA 111.3 . . ?
C3B C4B H4BB 111.3 . . ?
H4BA C4B H4BB 109.2 . . ?
C6B C5B B1B 119.4(4) . . ?
C10B C5B C6B 112.9(4) . . ?
C10B C5B B1B 127.2(4) . . ?
F1B C6B C5B 118.9(4) . . ?
F1B C6B C7B 116.5(4) . . ?
C7B C6B C5B 124.7(4) . . ?
F2B C7B C6B 121.5(5) . . ?
F2B C7B C8B 119.4(4) . . ?
C6B C7B C8B 119.1(5) . . ?
F3B C8B C7B 119.7(5) . . ?
F3B C8B C9B 121.3(5) . . ?
C9B C8B C7B 119.0(5) . . ?
F4B C9B C8B 119.0(5) . . ?
F4B C9B C10B 121.3(5) . . ?
C10B C9B C8B 119.7(4) . . ?
F5B C10B C5B 119.8(4) . . ?
F5B C10B C9B 115.6(4) . . ?
C9B C10B C5B 124.7(4) . . ?
C12B C11B B1B 119.8(4) . . ?
C16B C11B C12B 114.8(4) . . ?
C16B C11B B1B 125.1(4) . . ?
F6B C12B C11B 120.1(4) . . ?
F6B C12B C13B 115.9(4) . . ?
C11B C12B C13B 124.0(4) . . ?
F7B C13B C12B 120.7(5) . . ?
F7B C13B C14B 121.2(4) . . ?
C14B C13B C12B 118.0(5) . . ?
F8B C14B C13B 118.9(5) . . ?
F8B C14B C15B 120.8(5) . . ?
C15B C14B C13B 120.3(4) . . ?
F9B C15B C14B 120.0(4) . . ?
F9B C15B C16B 119.8(5) . . ?
C14B C15B C16B 120.2(5) . . ?
F10B C16B C11B 121.7(4) . . ?
F10B C16B C15B 115.6(4) . . ?
C11B C16B C15B 122.6(5) . . ?
C18B C17B C22B 113.7(4) . . ?
C18B C17B B1B 118.3(4) . . ?
C22B C17B B1B 127.3(4) . . ?
F11B C18B C17B 119.0(4) . . ?
F11B C18B C19B 116.8(4) . . ?
C19B C18B C17B 124.2(4) . . ?
F12B C19B C18B 120.6(4) . . ?
F12B C19B C20B 119.5(4) . . ?
C20B C19B C18B 119.9(4) . . ?
F13B C20B C19B 121.1(4) . . ?
F13B C20B C21B 120.2(4) . . ?
C19B C20B C21B 118.6(4) . . ?
F14B C21B C20B 120.3(4) . . ?
F14B C21B C22B 119.4(4) . . ?
C20B C21B C22B 120.3(4) . . ?
F15B C22B C17B 120.9(4) . . ?
F15B C22B C21B 115.8(4) . . ?
C21B C22B C17B 123.3(4) . . ?
O1B B1B C5B 102.8(3) . . ?
O1B B1B C11B 104.1(3) . . ?
O1B B1B C17B 111.0(4) . . ?
C5B B1B C17B 117.4(4) . . ?
C11B B1B C5B 115.9(4) . . ?
C11B B1B C17B 104.9(4) . . ?
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
F1A C6A 1.352(5) . ?
F2A C7A 1.346(6) . ?
F3A C8A 1.345(6) . ?
F4A C9A 1.333(6) . ?
F5A C10A 1.342(6) . ?
F6A C12A 1.349(5) . ?
F7A C13A 1.353(5) . ?
F8A C14A 1.334(5) . ?
F9A C15A 1.334(5) . ?
F10A C16A 1.330(5) . ?
F11A C18A 1.359(6) . ?
F12A C19A 1.343(6) . ?
F13A C20A 1.344(6) . ?
F14A C21A 1.342(6) . ?
F15A C22A 1.375(6) . ?
O1A C1A 1.252(5) . ?
O1A B1A 1.581(6) . ?
O2A C1A 1.293(5) . ?
O2A C2A 1.490(5) . ?
C1A C4A 1.482(6) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.508(7) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.540(7) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A C6A 1.391(7) . ?
C5A C10A 1.388(6) . ?
C5A B1A 1.625(7) . ?
C6A C7A 1.378(7) . ?
C7A C8A 1.376(8) . ?
C8A C9A 1.371(8) . ?
C9A C10A 1.393(7) . ?
C11A C12A 1.389(6) . ?
C11A C16A 1.399(6) . ?
C11A B1A 1.642(7) . ?
C12A C13A 1.379(6) . ?
C13A C14A 1.371(6) . ?
C14A C15A 1.386(6) . ?
C15A C16A 1.379(7) . ?
C17A C18A 1.385(7) . ?
C17A C22A 1.394(7) . ?
C17A B1A 1.627(7) . ?
C18A C19A 1.384(7) . ?
C19A C20A 1.363(8) . ?
C20A C21A 1.394(8) . ?
C21A C22A 1.370(8) . ?
F1B C6B 1.355(5) . ?
F2B C7B 1.349(6) . ?
F3B C8B 1.349(6) . ?
F4B C9B 1.345(6) . ?
F5B C10B 1.352(5) . ?
F6B C12B 1.342(5) . ?
F7B C13B 1.339(6) . ?
F8B C14B 1.348(5) . ?
F9B C15B 1.351(6) . ?
F10B C16B 1.340(6) . ?
F11B C18B 1.349(5) . ?
F12B C19B 1.349(5) . ?
F13B C20B 1.333(5) . ?
F14B C21B 1.351(5) . ?
F15B C22B 1.347(5) . ?
O1B C1B 1.248(6) . ?
O1B B1B 1.574(6) . ?
O2B C1B 1.296(6) . ?
O2B C2B 1.487(6) . ?
C1B C4B 1.473(6) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.514(7) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B C4B 1.525(7) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B C6B 1.403(6) . ?
C5B C10B 1.394(6) . ?
C5B B1B 1.623(7) . ?
C6B C7B 1.363(7) . ?
C7B C8B 1.385(7) . ?
C8B C9B 1.383(7) . ?
C9B C10B 1.357(7) . ?
C11B C12B 1.386(7) . ?
C11B C16B 1.383(7) . ?
C11B B1B 1.621(6) . ?
C12B C13B 1.404(7) . ?
C13B C14B 1.375(7) . ?
C14B C15B 1.357(8) . ?
C15B C16B 1.396(7) . ?
C17B C18B 1.395(6) . ?
C17B C22B 1.398(6) . ?
C17B B1B 1.629(6) . ?
C18B C19B 1.382(7) . ?
C19B C20B 1.370(7) . ?
C20B C21B 1.380(7) . ?
C21B C22B 1.386(6) . ?
