#------------------------------------------------------------------------------
#$Date: 2024-10-18 18:16:49 +0300 (Fri, 18 Oct 2024) $
#$Revision: 295543 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/55/7705535.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_7705535
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_formula_moiety         'C21 H4 B F15 O3'
_chemical_formula_sum            'C21 H4 B F15 O3'
_chemical_formula_weight         600.05
_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
_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                   14.9675(8)
_cell_length_b                   13.4729(7)
_cell_length_c                   20.6890(10)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    124.(2)
_cell_measurement_theta_max      2.86922
_cell_measurement_theta_min      2.2594
_cell_volume                     4172.1(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 717)'
_computing_publication_material  'Bruker SHELXL (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/4'
_diffrn_ambient_temperature      124.(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            106695
_diffrn_reflns_theta_full        28.78
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         2.26
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_type              'Incoatec I\mus'
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7051
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.403
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.111
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.293
_refine_ls_abs_structure_details
;

Flack x determined using 3754 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         10807
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0357
_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)+(0.0405P)²+0.9779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                9221
_reflns_number_total             10807
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03323e2.cif
_cod_data_source_block           kpku20161121_BCF_EC_01
_cod_depositor_comments
;
Adding full bibliography for 7705532--7705538.cif.

2024-10-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C42 H8 B2 F30 O6'
_cod_original_formula_weight         1200.10
_cod_original_formula_moiety         'C42 H8 B2 F30 O6'
_cod_original_formula_units_Z            4
_cod_database_code               7705535
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F F1 0.28981(10) 0.61439(12) 0.34327(9) 0.0254(4) Uani d . . . 1 . .
O O1 0.50008(12) 0.47222(14) 0.23011(10) 0.0178(4) Uani d . . . 1 . .
C C1 0.41697(17) 0.44414(17) 0.23344(13) 0.0142(5) Uani d . . . 1 . .
B B1 0.41978(19) 0.4578(2) 0.35315(15) 0.0149(6) Uani d . . . 1 . .
F F2 0.32071(12) 0.80631(13) 0.31801(9) 0.0315(4) Uani d . . . 1 . .
O O2 0.37812(12) 0.42714(14) 0.17826(10) 0.0191(4) Uani d . . . 1 . .
C C2 0.52846(19) 0.4672(2) 0.16242(14) 0.0204(6) Uani d . . . 1 . .
H H2A 0.5679 0.4094 0.1548 0.024 Uiso calc U . R 1 . .
H H2B 0.56 0.5285 0.1492 0.024 Uiso calc U . R 1 . .
B B2 0.6672(2) -0.0334(2) 0.64673(15) 0.0152(6) Uani d . . . 1 . .
F F3 0.49049(15) 0.87352(12) 0.30470(10) 0.0373(5) Uani d . . . 1 . .
O O3 0.37544(12) 0.43408(13) 0.28497(9) 0.0165(4) Uani d . . . 1 . .
C C3 0.4407(2) 0.4560(2) 0.12698(14) 0.0213(6) Uani d . . . 1 . .
H H3A 0.4225 0.5194 0.1066 0.026 Uiso calc U . R 1 . .
H H3B 0.4447 0.4041 0.0933 0.026 Uiso calc U . R 1 . .
F F4 0.63008(12) 0.74552(13) 0.31790(10) 0.0322(4) Uani d . . . 1 . .
O O4 0.61255(12) -0.06769(13) 0.81922(9) 0.0182(4) Uani d . . . 1 . .
C C4 0.44422(18) 0.57523(19) 0.34701(14) 0.0173(5) Uani d . . . 1 . .
F F5 0.60200(10) 0.55627(12) 0.34486(9) 0.0262(4) Uani d . . . 1 . .
O O5 0.73892(12) -0.02346(14) 0.77285(9) 0.0167(4) Uani d . . . 1 . .
C C5 0.37579(18) 0.6439(2) 0.33859(14) 0.0193(5) Uani d . . . 1 . .
F F6 0.48251(11) 0.27503(12) 0.27698(8) 0.0217(3) Uani d . . . 1 . .
O O6 0.61773(12) -0.05543(13) 0.71283(9) 0.0158(4) Uani d . . . 1 . .
C C6 0.3897(2) 0.7431(2) 0.32466(14) 0.0228(6) Uani d . . . 1 . .
F F7 0.61057(12) 0.15230(12) 0.31455(9) 0.0324(4) Uani d . . . 1 . .
C C7 0.4757(2) 0.7772(2) 0.31796(15) 0.0252(6) Uani d . . . 1 . .
C C8 0.5457(2) 0.7130(2) 0.32552(15) 0.0228(6) Uani d . . . 1 . .
F F8 0.70184(12) 0.18459(14) 0.42637(10) 0.0345(4) Uani d . . . 1 . .
F F9 0.65873(13) 0.34381(16) 0.50185(9) 0.0375(5) Uani d . . . 1 . .
C C9 0.52930(18) 0.6142(2) 0.33996(14) 0.0197(6) Uani d . . . 1 . .
C C10 0.50199(17) 0.38156(19) 0.36790(14) 0.0160(5) Uani d . . . 1 . .
F F10 0.53171(12) 0.47069(13) 0.46407(9) 0.0296(4) Uani d . . . 1 . .
C C11 0.52495(18) 0.2973(2) 0.33294(14) 0.0182(6) Uani d . . . 1 . .
F F11 0.31793(11) 0.27581(11) 0.35277(8) 0.0209(3) Uani d . . . 1 . .
C C13 0.63666(19) 0.2472(2) 0.40827(15) 0.0238(6) Uani d . . . 1 . .
F F13 0.17600(12) 0.32090(12) 0.55103(8) 0.0263(4) Uani d . . . 1 . .
C C12 0.59070(19) 0.2314(2) 0.35165(15) 0.0221(6) Uani d . . . 1 . .
F F12 0.20574(11) 0.21129(12) 0.44456(8) 0.0247(4) Uani d . . . 1 . .
C C16 0.34303(17) 0.42873(19) 0.40605(13) 0.0156(5) Uani d . . . 1 . .
F F16 0.85040(10) 0.06078(12) 0.66081(9) 0.0245(4) Uani d . . . 1 . .
C C15 0.54989(18) 0.3924(2) 0.42512(14) 0.0210(6) Uani d . . . 1 . .
F F15 0.36283(12) 0.57146(12) 0.47235(8) 0.0276(4) Uani d . . . 1 . .
C C14 0.61565(19) 0.3281(2) 0.44569(15) 0.0250(6) Uani d . . . 1 . .
F F14 0.25769(15) 0.50065(13) 0.56522(9) 0.0307(4) Uani d . . . 1 . .
C C18 0.24386(18) 0.30168(19) 0.44973(14) 0.0172(5) Uani d . . . 1 . .
F F18 0.74321(14) 0.38326(12) 0.68914(10) 0.0362(5) Uani d . . . 1 . .
C C17 0.30085(17) 0.33715(19) 0.40272(13) 0.0160(5) Uani d . . . 1 . .
F F17 0.88033(12) 0.25070(13) 0.68403(10) 0.0320(4) Uani d . . . 1 . .
C C19 0.22850(18) 0.3573(2) 0.50413(14) 0.0191(5) Uani d . . . 1 . .
F F19 0.57258(13) 0.31857(13) 0.67323(10) 0.0322(4) Uani d . . . 1 . .
C C20 0.26940(19) 0.4479(2) 0.51081(14) 0.0206(6) Uani d . . . 1 . .
F F20 0.53965(11) 0.12656(12) 0.65129(9) 0.0259(4) Uani d . . . 1 . .
C C21 0.32474(19) 0.4824(2) 0.46188(15) 0.0184(6) Uani d . . . 1 . .
F F21 0.61889(12) 0.08098(13) 0.52621(8) 0.0270(4) Uani d . . . 1 . .
C C23 0.76292(18) -0.03898(19) 0.84109(13) 0.0181(5) Uani d . . . 1 . .
H H23A 0.7995 0.0165 0.8579 0.022 Uiso calc U . R 1 . .
H H23B 0.7957 -0.1021 0.8472 0.022 Uiso calc U . R 1 . .
F F23 0.41725(13) -0.15473(13) 0.44798(9) 0.0306(4) Uani d . . . 1 . .
C C22 0.65527(17) -0.04922(17) 0.76615(13) 0.0143(5) Uani d . . . 1 . .
F F22 0.51118(13) 0.01755(14) 0.43321(9) 0.0289(4) Uani d . . . 1 . .
C C25 0.69330(18) 0.08338(19) 0.65286(13) 0.0160(5) Uani d . . . 1 . .
F F25 0.56165(11) -0.21306(12) 0.64482(8) 0.0216(3) Uani d . . . 1 . .
C C26 0.77853(18) 0.1210(2) 0.66171(14) 0.0177(5) Uani d . . . 1 . .
F F26 0.72102(11) -0.21767(11) 0.72548(8) 0.0196(3) Uani d . . . 1 . .
C C27 0.7967(2) 0.2202(2) 0.67379(15) 0.0231(6) Uani d . . . 1 . .
F F27 0.84340(12) -0.34781(12) 0.69007(8) 0.0274(4) Uani d . . . 1 . .
C C28 0.7273(2) 0.2869(2) 0.67681(15) 0.0246(6) Uani d . . . 1 . .
F F28 0.93849(11) -0.32213(13) 0.57832(9) 0.0267(4) Uani d . . . 1 . .
C C29 0.6414(2) 0.2539(2) 0.66848(14) 0.0229(6) Uani d . . . 1 . .
F F29 0.91012(11) -0.15814(13) 0.50528(8) 0.0255(4) Uani d . . . 1 . .
C C30 0.62554(18) 0.1543(2) 0.65732(14) 0.0188(5) Uani d . . . 1 . .
F F30 0.78706(11) -0.02427(13) 0.53996(8) 0.0234(4) Uani d . . . 1 . .
C C31 0.59314(17) -0.06088(19) 0.59193(13) 0.0156(5) Uani d . . . 1 . .
C C32 0.5774(2) -0.0068(2) 0.53611(15) 0.0191(6) Uani d . . . 1 . .
C C33 0.52080(19) -0.0375(2) 0.48744(14) 0.0206(6) Uani d . . . 1 . .
C C34 0.47492(19) -0.1248(2) 0.49412(14) 0.0211(6) Uani d . . . 1 . .
C C35 0.48792(19) -0.1822(2) 0.54813(14) 0.0203(6) Uani d . . . 1 . .
C C36 0.54754(17) -0.15034(19) 0.59492(13) 0.0163(5) Uani d . . . 1 . .
C C37 0.74905(17) -0.11189(18) 0.63531(13) 0.0144(5) Uani d . . . 1 . .
C C38 0.76711(17) -0.19724(19) 0.67119(13) 0.0151(5) Uani d . . . 1 . .
C C39 0.83065(19) -0.26641(19) 0.65360(14) 0.0187(5) Uani d . . . 1 . .
C C40 0.87884(18) -0.2538(2) 0.59751(13) 0.0190(5) Uani d . . . 1 . .
C C41 0.86377(18) -0.1706(2) 0.56037(13) 0.0181(5) Uani d . . . 1 . .
C C42 0.80037(17) -0.1032(2) 0.57964(13) 0.0172(5) Uani d . . . 1 . .
C C24 0.67210(19) -0.0423(2) 0.87306(14) 0.0202(6) Uani d . . . 1 . .
H H24A 0.67 -0.0935 0.9073 0.024 Uiso calc U . R 1 . .
H H24B 0.6563 0.0229 0.892 0.024 Uiso calc U . R 1 . .
F F24 0.44554(13) -0.26966(12) 0.55357(9) 0.0311(4) Uani d . . . 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 O1 C2 . . 108.3(2) ?
O3 C1 O2 . . 120.7(2) ?
O3 C1 O1 . . 123.7(2) ?
O2 C1 O1 . . 115.6(2) ?
O3 B1 C4 . . 102.7(2) ?
O3 B1 C10 . . 110.7(2) ?
C4 B1 C10 . . 117.2(2) ?
O3 B1 C16 . . 104.61(19) ?
C4 B1 C16 . . 116.3(2) ?
C10 B1 C16 . . 104.7(2) ?
C1 O2 C3 . . 107.6(2) ?
O1 C2 C3 . . 102.5(2) ?
O1 C2 H2A . . 111.3 ?
C3 C2 H2A . . 111.3 ?
O1 C2 H2B . . 111.3 ?
C3 C2 H2B . . 111.3 ?
H2A C2 H2B . . 109.2 ?
O6 B2 C25 . . 103.1(2) ?
O6 B2 C31 . . 103.9(2) ?
C25 B2 C31 . . 115.9(2) ?
O6 B2 C37 . . 110.8(2) ?
C25 B2 C37 . . 117.2(2) ?
C31 B2 C37 . . 105.2(2) ?
C1 O3 B1 . . 122.0(2) ?
O2 C3 C2 . . 103.3(2) ?
O2 C3 H3A . . 111.1 ?
C2 C3 H3A . . 111.1 ?
O2 C3 H3B . . 111.1 ?
C2 C3 H3B . . 111.1 ?
H3A C3 H3B . . 109.1 ?
C22 O4 C24 . . 107.4(2) ?
C9 C4 C5 . . 114.3(2) ?
C9 C4 B1 . . 125.7(2) ?
C5 C4 B1 . . 119.4(2) ?
C22 O5 C23 . . 107.3(2) ?
F1 C5 C6 . . 116.3(2) ?
F1 C5 C4 . . 119.8(2) ?
C6 C5 C4 . . 123.9(3) ?
C22 O6 B2 . . 122.9(2) ?
F2 C6 C7 . . 119.8(2) ?
F2 C6 C5 . . 121.2(3) ?
C7 C6 C5 . . 119.0(3) ?
F3 C7 C8 . . 120.5(3) ?
F3 C7 C6 . . 119.8(3) ?
C8 C7 C6 . . 119.7(3) ?
F4 C8 C7 . . 119.9(3) ?
F4 C8 C9 . . 120.3(3) ?
C7 C8 C9 . . 119.8(3) ?
F5 C9 C4 . . 121.1(2) ?
F5 C9 C8 . . 115.5(2) ?
C4 C9 C8 . . 123.3(3) ?
C11 C10 C15 . . 113.7(2) ?
C11 C10 B1 . . 127.1(2) ?
C15 C10 B1 . . 118.8(2) ?
F6 C11 C12 . . 115.6(2) ?
F6 C11 C10 . . 120.7(2) ?
C12 C11 C10 . . 123.8(3) ?
F8 C13 C14 . . 120.5(3) ?
F8 C13 C12 . . 120.3(3) ?
C14 C13 C12 . . 119.2(3) ?
F7 C12 C13 . . 119.8(3) ?
F7 C12 C11 . . 120.4(3) ?
C13 C12 C11 . . 119.7(3) ?
C17 C16 C21 . . 114.5(2) ?
C17 C16 B1 . . 120.0(2) ?
C21 C16 B1 . . 124.8(2) ?
F10 C15 C14 . . 116.7(3) ?
F10 C15 C10 . . 119.0(2) ?
C14 C15 C10 . . 124.4(3) ?
F9 C14 C13 . . 120.1(3) ?
F9 C14 C15 . . 120.7(3) ?
C13 C14 C15 . . 119.2(3) ?
F12 C18 C19 . . 119.2(2) ?
F12 C18 C17 . . 121.2(2) ?
C19 C18 C17 . . 119.6(2) ?
F11 C17 C18 . . 116.5(2) ?
F11 C17 C16 . . 119.8(2) ?
C18 C17 C16 . . 123.7(2) ?
F13 C19 C18 . . 119.5(2) ?
F13 C19 C20 . . 120.9(3) ?
C18 C19 C20 . . 119.6(3) ?
F14 C20 C19 . . 119.8(3) ?
F14 C20 C21 . . 120.7(3) ?
C19 C20 C21 . . 119.4(3) ?
F15 C21 C20 . . 115.7(3) ?
F15 C21 C16 . . 121.0(3) ?
C20 C21 C16 . . 123.3(3) ?
O5 C23 C24 . . 101.8(2) ?
O5 C23 H23A . . 111.4 ?
C24 C23 H23A . . 111.4 ?
O5 C23 H23B . . 111.4 ?
C24 C23 H23B . . 111.4 ?
H23A C23 H23B . . 109.3 ?
O6 C22 O4 . . 121.2(2) ?
O6 C22 O5 . . 123.1(2) ?
O4 C22 O5 . . 115.7(2) ?
C26 C25 C30 . . 114.2(2) ?
C26 C25 B2 . . 125.8(2) ?
C30 C25 B2 . . 119.5(2) ?
F16 C26 C25 . . 120.9(2) ?
F16 C26 C27 . . 115.2(2) ?
C25 C26 C27 . . 123.9(3) ?
F17 C27 C28 . . 120.1(3) ?
F17 C27 C26 . . 120.6(3) ?
C28 C27 C26 . . 119.3(3) ?
F18 C28 C29 . . 120.2(3) ?
F18 C28 C27 . . 120.3(3) ?
C29 C28 C27 . . 119.4(3) ?
F19 C29 C28 . . 119.7(3) ?
F19 C29 C30 . . 120.5(3) ?
C28 C29 C30 . . 119.8(3) ?
F20 C30 C29 . . 116.7(2) ?
F20 C30 C25 . . 119.9(2) ?
C29 C30 C25 . . 123.4(3) ?
C32 C31 C36 . . 114.3(2) ?
C32 C31 B2 . . 125.2(2) ?
C36 C31 B2 . . 120.1(2) ?
F21 C32 C33 . . 115.7(3) ?
F21 C32 C31 . . 120.6(3) ?
C33 C32 C31 . . 123.7(3) ?
F22 C33 C34 . . 120.1(3) ?
F22 C33 C32 . . 120.5(3) ?
C34 C33 C32 . . 119.5(3) ?
F23 C34 C33 . . 120.4(3) ?
F23 C34 C35 . . 119.9(3) ?
C33 C34 C35 . . 119.7(3) ?
F24 C35 C34 . . 119.7(3) ?
F24 C35 C36 . . 121.2(2) ?
C34 C35 C36 . . 119.1(3) ?
F25 C36 C35 . . 116.2(2) ?
F25 C36 C31 . . 120.1(2) ?
C35 C36 C31 . . 123.7(2) ?
C42 C37 C38 . . 113.8(2) ?
C42 C37 B2 . . 118.6(2) ?
C38 C37 B2 . . 127.0(2) ?
F26 C38 C39 . . 115.8(2) ?
F26 C38 C37 . . 120.9(2) ?
C39 C38 C37 . . 123.3(3) ?
F27 C39 C40 . . 119.9(2) ?
F27 C39 C38 . . 120.0(2) ?
C40 C39 C38 . . 120.0(2) ?
F28 C40 C39 . . 120.9(2) ?
F28 C40 C41 . . 120.1(2) ?
C39 C40 C41 . . 119.0(3) ?
F29 C41 C42 . . 121.4(2) ?
F29 C41 C40 . . 119.3(2) ?
C42 C41 C40 . . 119.3(2) ?
F30 C42 C41 . . 116.3(2) ?
F30 C42 C37 . . 119.1(2) ?
C41 C42 C37 . . 124.6(2) ?
O4 C24 C23 . . 102.8(2) ?
O4 C24 H24A . . 111.2 ?
C23 C24 H24A . . 111.2 ?
O4 C24 H24B . . 111.2 ?
C23 C24 H24B . . 111.2 ?
H24A C24 H24B . . 109.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
F1 C5 . 1.350(3) ?
O1 C1 . 1.302(3) ?
O1 C2 . 1.465(3) ?
C1 O3 . 1.242(3) ?
C1 O2 . 1.301(3) ?
B1 O3 . 1.591(4) ?
B1 C4 . 1.629(4) ?
B1 C10 . 1.632(4) ?
B1 C16 . 1.634(4) ?
F2 C6 . 1.345(3) ?
O2 C3 . 1.468(3) ?
C2 C3 . 1.511(4) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
B2 O6 . 1.583(3) ?
B2 C25 . 1.626(4) ?
B2 C31 . 1.628(4) ?
B2 C37 . 1.635(4) ?
F3 C7 . 1.344(3) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
F4 C8 . 1.346(3) ?
O4 C22 . 1.295(3) ?
O4 C24 . 1.467(3) ?
C4 C9 . 1.385(4) ?
C4 C5 . 1.391(4) ?
F5 C9 . 1.343(3) ?
O5 C22 . 1.307(3) ?
O5 C23 . 1.472(3) ?
C5 C6 . 1.384(4) ?
F6 C11 . 1.354(3) ?
O6 C22 . 1.241(3) ?
C6 C7 . 1.374(4) ?
F7 C12 . 1.347(3) ?
C7 C8 . 1.368(4) ?
C8 C9 . 1.386(4) ?
F8 C13 . 1.343(3) ?
F9 C14 . 1.346(4) ?
C10 C11 . 1.389(4) ?
C10 C15 . 1.392(4) ?
F10 C15 . 1.355(3) ?
C11 C12 . 1.381(4) ?
F11 C17 . 1.348(3) ?
C13 C14 . 1.373(4) ?
C13 C12 . 1.375(4) ?
F13 C19 . 1.341(3) ?
F12 C18 . 1.349(3) ?
C16 C17 . 1.388(4) ?
C16 C21 . 1.390(4) ?
F16 C26 . 1.348(3) ?
C15 C14 . 1.378(4) ?
F15 C21 . 1.346(3) ?
F14 C20 . 1.343(3) ?
C18 C19 . 1.371(4) ?
C18 C17 . 1.379(4) ?
F18 C28 . 1.345(3) ?
F17 C27 . 1.334(3) ?
C19 C20 . 1.372(4) ?
F19 C29 . 1.353(3) ?
C20 C21 . 1.389(4) ?
F20 C30 . 1.344(3) ?
F21 C32 . 1.351(3) ?
C23 C24 . 1.512(4) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
F23 C34 . 1.349(3) ?
F22 C33 . 1.352(3) ?
C25 C26 . 1.385(4) ?
C25 C30 . 1.396(4) ?
F25 C36 . 1.351(3) ?
C26 C27 . 1.387(4) ?
F26 C38 . 1.347(3) ?
C27 C28 . 1.375(4) ?
F27 C39 . 1.345(3) ?
C28 C29 . 1.371(4) ?
F28 C40 . 1.342(3) ?
C29 C30 . 1.382(4) ?
F29 C41 . 1.345(3) ?
F30 C42 . 1.358(3) ?
C31 C32 . 1.386(4) ?
C31 C36 . 1.386(4) ?
C32 C33 . 1.379(4) ?
C33 C34 . 1.369(4) ?
C34 C35 . 1.373(4) ?
C35 F24 . 1.343(3) ?
C35 C36 . 1.385(4) ?
C37 C42 . 1.389(4) ?
C37 C38 . 1.395(4) ?
C38 C39 . 1.380(4) ?
C39 C40 . 1.377(4) ?
C40 C41 . 1.378(4) ?
C41 C42 . 1.373(4) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 O1 C1 O3 . . . . 175.0(2) ?
C2 O1 C1 O2 . . . . -5.4(3) ?
O3 C1 O2 C3 . . . . 173.8(2) ?
O1 C1 O2 C3 . . . . -5.8(3) ?
C1 O1 C2 C3 . . . . 13.5(3) ?
O2 C1 O3 B1 . . . . -177.8(2) ?
O1 C1 O3 B1 . . . . 1.7(3) ?
C4 B1 O3 C1 . . . . 60.9(3) ?
C10 B1 O3 C1 . . . . -64.9(3) ?
C16 B1 O3 C1 . . . . -177.2(2) ?
C1 O2 C3 C2 . . . . 13.8(3) ?
O1 C2 C3 O2 . . . . -16.0(3) ?
O3 B1 C4 C9 . . . . -107.5(3) ?
C10 B1 C4 C9 . . . . 14.1(4) ?
C16 B1 C4 C9 . . . . 139.0(3) ?
O3 B1 C4 C5 . . . . 62.5(3) ?
C10 B1 C4 C5 . . . . -175.9(3) ?
C16 B1 C4 C5 . . . . -51.0(3) ?
C9 C4 C5 F1 . . . . 178.9(2) ?
B1 C4 C5 F1 . . . . 7.8(4) ?
C9 C4 C5 C6 . . . . -0.3(4) ?
B1 C4 C5 C6 . . . . -171.4(3) ?
C25 B2 O6 C22 . . . . -63.4(3) ?
C31 B2 O6 C22 . . . . 175.3(2) ?
C37 B2 O6 C22 . . . . 62.7(3) ?
F1 C5 C6 F2 . . . . 1.7(4) ?
C4 C5 C6 F2 . . . . -179.0(3) ?
F1 C5 C6 C7 . . . . -178.7(3) ?
C4 C5 C6 C7 . . . . 0.6(4) ?
F2 C6 C7 F3 . . . . -0.1(4) ?
C5 C6 C7 F3 . . . . -179.7(3) ?
F2 C6 C7 C8 . . . . 179.2(3) ?
C5 C6 C7 C8 . . . . -0.4(4) ?
F3 C7 C8 F4 . . . . -1.9(4) ?
C6 C7 C8 F4 . . . . 178.8(3) ?
F3 C7 C8 C9 . . . . 179.2(3) ?
C6 C7 C8 C9 . . . . -0.1(5) ?
C5 C4 C9 F5 . . . . -178.1(3) ?
B1 C4 C9 F5 . . . . -7.6(4) ?
C5 C4 C9 C8 . . . . -0.2(4) ?
B1 C4 C9 C8 . . . . 170.2(3) ?
F4 C8 C9 F5 . . . . -0.6(4) ?
C7 C8 C9 F5 . . . . 178.4(3) ?
F4 C8 C9 C4 . . . . -178.5(3) ?
C7 C8 C9 C4 . . . . 0.4(5) ?
O3 B1 C10 C11 . . . . -9.2(4) ?
C4 B1 C10 C11 . . . . -126.5(3) ?
C16 B1 C10 C11 . . . . 103.0(3) ?
O3 B1 C10 C15 . . . . 178.8(2) ?
C4 B1 C10 C15 . . . . 61.6(3) ?
C16 B1 C10 C15 . . . . -68.9(3) ?
C15 C10 C11 F6 . . . . 178.2(2) ?
B1 C10 C11 F6 . . . . 5.9(4) ?
C15 C10 C11 C12 . . . . -1.8(4) ?
B1 C10 C11 C12 . . . . -174.0(3) ?
F8 C13 C12 F7 . . . . 0.7(4) ?
C14 C13 C12 F7 . . . . -179.9(3) ?
F8 C13 C12 C11 . . . . -178.8(3) ?
C14 C13 C12 C11 . . . . 0.6(4) ?
F6 C11 C12 F7 . . . . 1.4(4) ?
C10 C11 C12 F7 . . . . -178.6(3) ?
F6 C11 C12 C13 . . . . -179.1(2) ?
C10 C11 C12 C13 . . . . 0.8(4) ?
O3 B1 C16 C17 . . . . 50.0(3) ?
C4 B1 C16 C17 . . . . 162.5(2) ?
C10 B1 C16 C17 . . . . -66.5(3) ?
O3 B1 C16 C21 . . . . -140.7(2) ?
C4 B1 C16 C21 . . . . -28.2(4) ?
C10 B1 C16 C21 . . . . 102.8(3) ?
C11 C10 C15 F10 . . . . -178.5(2) ?
B1 C10 C15 F10 . . . . -5.5(4) ?
C11 C10 C15 C14 . . . . 1.4(4) ?
B1 C10 C15 C14 . . . . 174.4(3) ?
F8 C13 C14 F9 . . . . -1.8(4) ?
C12 C13 C14 F9 . . . . 178.8(3) ?
F8 C13 C14 C15 . . . . 178.5(3) ?
C12 C13 C14 C15 . . . . -0.9(4) ?
F10 C15 C14 F9 . . . . 0.0(4) ?
C10 C15 C14 F9 . . . . -179.8(3) ?
F10 C15 C14 C13 . . . . 179.7(3) ?
C10 C15 C14 C13 . . . . -0.1(4) ?
F12 C18 C17 F11 . . . . -1.7(4) ?
C19 C18 C17 F11 . . . . 175.4(2) ?
F12 C18 C17 C16 . . . . -178.9(2) ?
C19 C18 C17 C16 . . . . -1.7(4) ?
C21 C16 C17 F11 . . . . -175.8(2) ?
B1 C16 C17 F11 . . . . -5.5(4) ?
C21 C16 C17 C18 . . . . 1.2(4) ?
B1 C16 C17 C18 . . . . 171.6(2) ?
F12 C18 C19 F13 . . . . 0.0(4) ?
C17 C18 C19 F13 . . . . -177.2(2) ?
F12 C18 C19 C20 . . . . 177.8(2) ?
C17 C18 C19 C20 . . . . 0.6(4) ?
F13 C19 C20 F14 . . . . 0.7(4) ?
C18 C19 C20 F14 . . . . -177.1(3) ?
F13 C19 C20 C21 . . . . 178.7(3) ?
C18 C19 C20 C21 . . . . 0.9(4) ?
F14 C20 C21 F15 . . . . -1.5(4) ?
C19 C20 C21 F15 . . . . -179.5(2) ?
F14 C20 C21 C16 . . . . 176.5(3) ?
C19 C20 C21 C16 . . . . -1.5(4) ?
C17 C16 C21 F15 . . . . 178.3(2) ?
B1 C16 C21 F15 . . . . 8.5(4) ?
C17 C16 C21 C20 . . . . 0.4(4) ?
B1 C16 C21 C20 . . . . -169.4(3) ?
C22 O5 C23 C24 . . . . -19.0(3) ?
B2 O6 C22 O4 . . . . 179.9(2) ?
B2 O6 C22 O5 . . . . 0.4(4) ?
C24 O4 C22 O6 . . . . -173.4(2) ?
C24 O4 C22 O5 . . . . 6.2(3) ?
C23 O5 C22 O6 . . . . -171.6(2) ?
C23 O5 C22 O4 . . . . 8.8(3) ?
O6 B2 C25 C26 . . . . 108.7(3) ?
C31 B2 C25 C26 . . . . -138.5(3) ?
C37 B2 C25 C26 . . . . -13.2(4) ?
O6 B2 C25 C30 . . . . -63.3(3) ?
C31 B2 C25 C30 . . . . 49.4(3) ?
C37 B2 C25 C30 . . . . 174.8(2) ?
C30 C25 C26 F16 . . . . 177.9(2) ?
B2 C25 C26 F16 . . . . 5.5(4) ?
C30 C25 C26 C27 . . . . -0.2(4) ?
B2 C25 C26 C27 . . . . -172.6(3) ?
F16 C26 C27 F17 . . . . -0.5(4) ?
C25 C26 C27 F17 . . . . 177.7(3) ?
F16 C26 C27 C28 . . . . -178.8(3) ?
C25 C26 C27 C28 . . . . -0.6(5) ?
F17 C27 C28 F18 . . . . 1.0(4) ?
C26 C27 C28 F18 . . . . 179.3(3) ?
F17 C27 C28 C29 . . . . -177.7(3) ?
C26 C27 C28 C29 . . . . 0.7(4) ?
F18 C28 C29 F19 . . . . -0.5(4) ?
C27 C28 C29 F19 . . . . 178.1(3) ?
F18 C28 C29 C30 . . . . -178.5(3) ?
C27 C28 C29 C30 . . . . 0.1(5) ?
F19 C29 C30 F20 . . . . 0.3(4) ?
C28 C29 C30 F20 . . . . 178.3(3) ?
F19 C29 C30 C25 . . . . -179.0(3) ?
C28 C29 C30 C25 . . . . -1.0(5) ?
C26 C25 C30 F20 . . . . -178.3(2) ?
B2 C25 C30 F20 . . . . -5.4(4) ?
C26 C25 C30 C29 . . . . 1.1(4) ?
B2 C25 C30 C29 . . . . 174.0(3) ?
O6 B2 C31 C32 . . . . 139.2(3) ?
C25 B2 C31 C32 . . . . 26.9(4) ?
C37 B2 C31 C32 . . . . -104.4(3) ?
O6 B2 C31 C36 . . . . -48.9(3) ?
C25 B2 C31 C36 . . . . -161.2(2) ?
C37 B2 C31 C36 . . . . 67.6(3) ?
C36 C31 C32 F21 . . . . -178.7(2) ?
B2 C31 C32 F21 . . . . -6.3(4) ?
C36 C31 C32 C33 . . . . 0.6(4) ?
B2 C31 C32 C33 . . . . 173.0(3) ?
F21 C32 C33 F22 . . . . 1.8(4) ?
C31 C32 C33 F22 . . . . -177.6(3) ?
F21 C32 C33 C34 . . . . -178.9(2) ?
C31 C32 C33 C34 . . . . 1.8(4) ?
F22 C33 C34 F23 . . . . -2.6(4) ?
C32 C33 C34 F23 . . . . 178.0(3) ?
F22 C33 C34 C35 . . . . 177.3(3) ?
C32 C33 C34 C35 . . . . -2.1(4) ?
F23 C34 C35 F24 . . . . 2.4(4) ?
C33 C34 C35 F24 . . . . -177.5(3) ?
F23 C34 C35 C36 . . . . 179.9(2) ?
C33 C34 C35 C36 . . . . 0.0(4) ?
F24 C35 C36 F25 . . . . 1.5(4) ?
C34 C35 C36 F25 . . . . -175.9(2) ?
F24 C35 C36 C31 . . . . -180.0(2) ?
C34 C35 C36 C31 . . . . 2.7(4) ?
C32 C31 C36 F25 . . . . 175.6(2) ?
B2 C31 C36 F25 . . . . 2.9(4) ?
C32 C31 C36 C35 . . . . -2.9(4) ?
B2 C31 C36 C35 . . . . -175.6(3) ?
O6 B2 C37 C42 . . . . -179.6(2) ?
C25 B2 C37 C42 . . . . -61.8(3) ?
C31 B2 C37 C42 . . . . 68.7(3) ?
O6 B2 C37 C38 . . . . 9.9(4) ?
C25 B2 C37 C38 . . . . 127.7(3) ?
C31 B2 C37 C38 . . . . -101.8(3) ?
C42 C37 C38 F26 . . . . -178.1(2) ?
B2 C37 C38 F26 . . . . -7.2(4) ?
C42 C37 C38 C39 . . . . 0.6(4) ?
B2 C37 C38 C39 . . . . 171.5(3) ?
F26 C38 C39 F27 . . . . -0.2(4) ?
C37 C38 C39 F27 . . . . -178.9(2) ?
F26 C38 C39 C40 . . . . 177.6(2) ?
C37 C38 C39 C40 . . . . -1.2(4) ?
F27 C39 C40 F28 . . . . 0.3(4) ?
C38 C39 C40 F28 . . . . -177.5(2) ?
F27 C39 C40 C41 . . . . 179.0(2) ?
C38 C39 C40 C41 . . . . 1.3(4) ?
F28 C40 C41 F29 . . . . -0.8(4) ?
C39 C40 C41 F29 . . . . -179.5(2) ?
F28 C40 C41 C42 . . . . 177.8(2) ?
C39 C40 C41 C42 . . . . -0.9(4) ?
F29 C41 C42 F30 . . . . 0.3(4) ?
C40 C41 C42 F30 . . . . -178.2(2) ?
F29 C41 C42 C37 . . . . 179.0(2) ?
C40 C41 C42 C37 . . . . 0.4(4) ?
C38 C37 C42 F30 . . . . 178.4(2) ?
B2 C37 C42 F30 . . . . 6.7(4) ?
C38 C37 C42 C41 . . . . -0.3(4) ?
B2 C37 C42 C41 . . . . -172.0(3) ?
C22 O4 C24 C23 . . . . -17.7(2) ?
O5 C23 C24 O4 . . . . 21.4(2) ?
