#------------------------------------------------------------------------------
#$Date: 2020-11-06 13:55:25 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258781 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/55/7705537.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_7705537
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         'C42 H8 B2 F30 O4'
_chemical_formula_sum            'C42 H8 B2 F30 O4'
_chemical_formula_weight         1168.10
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4480(8)
_cell_length_b                   14.6266(9)
_cell_length_c                   18.8637(13)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.542
_cell_measurement_theta_min      2.570
_cell_volume                     3986.4(4)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0705
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            67547
_diffrn_reflns_theta_full        30.63
_diffrn_reflns_theta_max         30.63
_diffrn_reflns_theta_min         2.26
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.6915
_exptl_absorpt_correction_T_min  0.6827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1342 before and 0.0961 after correction. The Ratio of minimum to maximum transmission is 0.9873. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         12232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0538P)²+0.8896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                10746
_reflns_number_total             12232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt03323e2.cif
_cod_data_source_block           mo_kpku20161129_bcf_la_02_0m_a
_cod_depositor_comments
'Adding full bibliography for 7705532--7705538.cif.'
_cod_database_code               7705537
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C22(H22)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
F1 F 0.08214(8) 0.38521(7) 0.29171(6) 0.0212(2) Uani 1 d . . .
F2 F 0.02354(8) 0.53643(8) 0.35345(7) 0.0251(3) Uani 1 d . . .
F3 F -0.09441(10) 0.53026(8) 0.46607(7) 0.0275(3) Uani 1 d . . .
F4 F -0.15552(9) 0.36593(9) 0.51424(6) 0.0270(3) Uani 1 d . . .
F5 F -0.09773(8) 0.21082(8) 0.45307(6) 0.0214(2) Uani 1 d . . .
F6 F 0.09981(10) 0.22266(8) 0.48525(7) 0.0303(3) Uani 1 d . . .
F7 F 0.17511(10) 0.09610(10) 0.56696(7) 0.0351(3) Uani 1 d . . .
F8 F 0.19643(10) -0.07775(10) 0.52089(7) 0.0360(3) Uani 1 d . . .
F9 F 0.14342(11) -0.12225(9) 0.38706(8) 0.0395(4) Uani 1 d . . .
F10 F 0.06769(8) 0.00320(8) 0.30225(6) 0.0237(3) Uani 1 d . . .
F11 F -0.07399(8) 0.27615(7) 0.22387(6) 0.0200(2) Uani 1 d . . .
F12 F -0.22515(8) 0.21946(8) 0.15493(6) 0.0204(2) Uani 1 d . . .
F13 F -0.30516(7) 0.05596(8) 0.19006(6) 0.0218(2) Uani 1 d . . .
F14 F -0.23666(7) -0.04186(8) 0.30029(6) 0.0195(2) Uani 1 d . . .
F15 F -0.09578(8) 0.01815(8) 0.37549(6) 0.0199(2) Uani 1 d . . .
F16 F 0.59372(8) 0.30282(8) 0.03678(6) 0.0236(3) Uani 1 d . . .
F17 F 0.64556(10) 0.14434(9) -0.02330(7) 0.0307(3) Uani 1 d . . .
F18 F 0.58947(10) -0.01768(8) 0.03425(7) 0.0311(3) Uani 1 d . . .
F19 F 0.47964(9) -0.01736(8) 0.15112(7) 0.0285(3) Uani 1 d . . .
F20 F 0.42420(8) 0.13774(8) 0.20959(6) 0.0211(2) Uani 1 d . . .
F21 F 0.59644(8) 0.50665(8) 0.12508(6) 0.0210(2) Uani 1 d . . .
F22 F 0.73282(8) 0.56806(8) 0.20560(7) 0.0239(2) Uani 1 d . . .
F23 F 0.80709(8) 0.46126(9) 0.30933(6) 0.0243(3) Uani 1 d . . .
F24 F 0.73581(7) 0.29211(8) 0.33372(6) 0.0193(2) Uani 1 d . . .
F25 F 0.58517(7) 0.23666(7) 0.26428(6) 0.0194(2) Uani 1 d . . .
F26 F 0.43694(8) 0.51608(8) 0.19432(6) 0.0210(2) Uani 1 d . . .
F27 F 0.35577(10) 0.64085(9) 0.11248(7) 0.0332(3) Uani 1 d . . .
F28 F 0.29101(9) 0.59450(9) -0.01838(7) 0.0314(3) Uani 1 d . . .
F29 F 0.30849(9) 0.42077(9) -0.06434(6) 0.0302(3) Uani 1 d . . .
F30 F 0.39429(9) 0.29568(8) 0.01351(7) 0.0284(3) Uani 1 d . . .
O1 O 0.08439(8) 0.20095(9) 0.26795(6) 0.0133(2) Uani 1 d . . .
O2 O 0.21353(8) 0.25332(9) 0.31557(6) 0.0129(2) Uani 1 d . . .
O3 O 0.29236(8) 0.27113(9) 0.18147(6) 0.0130(2) Uani 1 d . . .
O4 O 0.42190(8) 0.32115(8) 0.22891(6) 0.0128(2) Uani 1 d . . .
C1 C -0.00307(11) 0.28876(12) 0.37077(9) 0.0125(3) Uani 1 d . . .
C2 C 0.02382(12) 0.37501(12) 0.34811(9) 0.0143(3) Uani 1 d . . .
C3 C -0.00489(12) 0.45571(12) 0.37927(10) 0.0162(3) Uani 1 d . . .
C4 C -0.06487(13) 0.45305(13) 0.43604(10) 0.0177(3) Uani 1 d . . .
C5 C -0.09563(13) 0.36947(13) 0.45963(9) 0.0171(3) Uani 1 d . . .
C6 C -0.06562(13) 0.29061(12) 0.42751(9) 0.0156(3) Uani 1 d . . .
C7 C 0.07525(12) 0.11861(12) 0.38963(9) 0.0135(3) Uani 1 d . . .
C8 C 0.10689(13) 0.13782(13) 0.45783(10) 0.0179(4) Uani 1 d . . .
C9 C 0.14671(14) 0.07326(15) 0.50175(10) 0.0211(4) Uani 1 d . . .
C10 C 0.15836(14) -0.01459(14) 0.47870(11) 0.0224(4) Uani 1 d . . .
C11 C 0.13152(14) -0.03714(14) 0.41057(11) 0.0219(4) Uani 1 d . . .
C12 C 0.09148(12) 0.02929(13) 0.36825(9) 0.0155(3) Uani 1 d . . .
C13 C -0.07342(11) 0.14883(11) 0.30122(9) 0.0112(3) Uani 1 d . . .
C14 C -0.11245(12) 0.19665(12) 0.24451(9) 0.0129(3) Uani 1 d . . .
C15 C -0.19031(12) 0.16879(12) 0.20755(9) 0.0141(3) Uani 1 d . . .
C16 C -0.23207(11) 0.08740(12) 0.22610(9) 0.0141(3) Uani 1 d . . .
C17 C -0.19737(12) 0.03860(12) 0.28232(9) 0.0149(3) Uani 1 d . . .
C18 C -0.12125(11) 0.07018(12) 0.31980(9) 0.0124(3) Uani 1 d . . .
C19 C 0.16234(11) 0.23509(11) 0.26104(9) 0.0114(3) Uani 1 d . . .
C20 C 0.29748(11) 0.30899(11) 0.30833(8) 0.0109(3) Uani 1 d . . .
H20 H 0.2804 0.3745 0.3159 0.013 Uiso 1 calc . . R
C21 C 0.33966(11) 0.29995(11) 0.23566(9) 0.0106(3) Uani 1 d . . .
C22 C 0.19213(10) 0.25650(12) 0.18623(8) 0.0107(3) Uani 1 d . . .
H22 H 0.1602 0.3138 0.1708 0.013 Uiso 1 calc . . R
C23 C 0.36293(13) 0.28043(15) 0.36683(9) 0.0211(4) Uani 1 d . . .
H23A H 0.3320 0.2871 0.4128 0.032 Uiso 1 calc . . GR
H23B H 0.4182 0.3192 0.3657 0.032 Uiso 1 calc . . GR
H23C H 0.3810 0.2165 0.3599 0.032 Uiso 1 calc . . GR
C24 C 0.16879(13) 0.18168(13) 0.13404(9) 0.0180(3) Uani 1 d . . .
H24A H 0.1912 0.1988 0.0868 0.027 Uiso 1 calc . . GR
H24B H 0.1016 0.1731 0.1325 0.027 Uiso 1 calc . . GR
H24C H 0.1985 0.1246 0.1489 0.027 Uiso 1 calc . . GR
C25 C 0.50467(11) 0.22912(12) 0.12462(9) 0.0139(3) Uani 1 d . . .
C26 C 0.56244(12) 0.22429(13) 0.06581(10) 0.0163(3) Uani 1 d . . .
C27 C 0.59045(14) 0.14391(13) 0.03411(10) 0.0196(4) Uani 1 d . . .
C28 C 0.56164(14) 0.06146(13) 0.06233(11) 0.0202(4) Uani 1 d . . .
C29 C 0.50528(13) 0.06247(12) 0.12174(10) 0.0182(4) Uani 1 d . . .
C30 C 0.47814(12) 0.14472(12) 0.15068(10) 0.0150(3) Uani 1 d . . .
C31 C 0.57977(11) 0.36978(12) 0.19280(9) 0.0122(3) Uani 1 d . . .
C32 C 0.62395(12) 0.45179(12) 0.17841(9) 0.0144(3) Uani 1 d . . .
C33 C 0.69798(12) 0.48419(12) 0.21794(10) 0.0164(3) Uani 1 d . . .
C34 C 0.73542(11) 0.43091(13) 0.27098(10) 0.0158(3) Uani 1 d . . .
C35 C 0.69787(12) 0.34614(12) 0.28443(9) 0.0140(3) Uani 1 d . . .
C36 C 0.62075(11) 0.31863(11) 0.24661(9) 0.0134(3) Uani 1 d . . .
C37 C 0.42666(11) 0.40080(12) 0.10698(9) 0.0123(3) Uani 1 d . . .
C38 C 0.41057(12) 0.49014(12) 0.12883(9) 0.0151(3) Uani 1 d . . .
C39 C 0.36724(13) 0.55600(13) 0.08833(10) 0.0191(4) Uani 1 d . . .
C40 C 0.33386(13) 0.53279(14) 0.02223(10) 0.0200(4) Uani 1 d . . .
C41 C 0.34391(13) 0.44427(14) -0.00094(9) 0.0189(4) Uani 1 d . . .
C42 C 0.38917(12) 0.38027(12) 0.04068(10) 0.0162(3) Uani 1 d . . .
B1 B 0.02051(13) 0.18856(13) 0.33785(10) 0.0118(3) Uani 1 d . . .
B2 B 0.48427(13) 0.33033(13) 0.15731(10) 0.0110(3) Uani 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
C19 O1 B1 130.44(14) . . ?
C19 O2 C20 120.84(13) . . ?
C21 O3 C22 121.22(13) . . ?
C21 O4 B2 129.68(13) . . ?
C2 C1 C6 113.48(16) . . ?
C2 C1 B1 129.97(15) . . ?
C6 C1 B1 116.35(15) . . ?
F1 C2 C1 120.82(15) . . ?
F1 C2 C3 115.03(15) . . ?
C3 C2 C1 124.15(16) . . ?
F2 C3 C2 120.35(16) . . ?
F2 C3 C4 119.96(16) . . ?
C4 C3 C2 119.67(16) . . ?
F3 C4 C3 120.49(17) . . ?
F3 C4 C5 120.81(17) . . ?
C5 C4 C3 118.67(17) . . ?
F4 C5 C4 119.32(16) . . ?
F4 C5 C6 120.54(17) . . ?
C6 C5 C4 120.14(17) . . ?
F5 C6 C1 118.66(15) . . ?
F5 C6 C5 117.50(16) . . ?
C5 C6 C1 123.84(17) . . ?
C8 C7 B1 126.10(16) . . ?
C12 C7 C8 113.75(16) . . ?
C12 C7 B1 120.12(15) . . ?
F6 C8 C7 120.97(16) . . ?
F6 C8 C9 115.51(16) . . ?
C9 C8 C7 123.52(17) . . ?
F7 C9 C8 120.52(18) . . ?
F7 C9 C10 119.27(18) . . ?
C10 C9 C8 120.20(17) . . ?
F8 C10 C9 120.70(19) . . ?
F8 C10 C11 120.25(19) . . ?
C9 C10 C11 119.04(18) . . ?
F9 C11 C10 119.74(18) . . ?
F9 C11 C12 121.18(18) . . ?
C10 C11 C12 119.07(18) . . ?
F10 C12 C7 119.50(16) . . ?
F10 C12 C11 116.17(16) . . ?
C11 C12 C7 124.34(17) . . ?
C14 C13 B1 118.83(14) . . ?
C18 C13 C14 114.05(15) . . ?
C18 C13 B1 127.12(15) . . ?
F11 C14 C13 119.16(14) . . ?
F11 C14 C15 116.35(15) . . ?
C15 C14 C13 124.48(16) . . ?
F12 C15 C14 121.09(16) . . ?
F12 C15 C16 120.12(15) . . ?
C16 C15 C14 118.79(16) . . ?
F13 C16 C15 120.88(16) . . ?
F13 C16 C17 120.14(16) . . ?
C17 C16 C15 118.99(16) . . ?
F14 C17 C16 119.57(15) . . ?
F14 C17 C18 119.74(16) . . ?
C16 C17 C18 120.68(16) . . ?
F15 C18 C13 121.93(15) . . ?
F15 C18 C17 115.19(15) . . ?
C17 C18 C13 122.87(16) . . ?
O1 C19 O2 121.26(15) . . ?
O1 C19 C22 116.19(14) . . ?
O2 C19 C22 122.52(14) . . ?
O2 C20 C21 111.74(13) . . ?
O2 C20 C23 107.20(13) . . ?
C21 C20 C23 112.77(14) . . ?
O3 C21 C20 122.11(14) . . ?
O4 C21 O3 120.42(15) . . ?
O4 C21 C20 117.47(14) . . ?
O3 C22 C19 111.67(13) . . ?
O3 C22 C24 106.64(13) . . ?
C19 C22 C24 113.32(14) . . ?
C26 C25 B2 117.16(15) . . ?
C30 C25 C26 113.87(16) . . ?
C30 C25 B2 128.76(15) . . ?
F16 C26 C25 118.77(16) . . ?
F16 C26 C27 116.80(16) . . ?
C27 C26 C25 124.43(17) . . ?
F17 C27 C26 121.27(17) . . ?
F17 C27 C28 119.51(17) . . ?
C26 C27 C28 119.22(17) . . ?
F18 C28 C27 120.86(17) . . ?
F18 C28 C29 120.48(18) . . ?
C27 C28 C29 118.63(17) . . ?
F19 C29 C28 119.08(17) . . ?
F19 C29 C30 121.10(17) . . ?
C30 C29 C28 119.80(17) . . ?
F20 C30 C25 121.05(16) . . ?
F20 C30 C29 114.88(16) . . ?
C29 C30 C25 124.04(16) . . ?
C32 C31 C36 114.32(15) . . ?
C32 C31 B2 127.79(15) . . ?
C36 C31 B2 117.80(15) . . ?
F21 C32 C31 121.75(15) . . ?
F21 C32 C33 115.18(15) . . ?
C31 C32 C33 123.07(16) . . ?
F22 C33 C32 120.43(16) . . ?
F22 C33 C34 119.59(16) . . ?
C34 C33 C32 119.97(16) . . ?
F23 C34 C33 120.54(16) . . ?
F23 C34 C35 120.24(16) . . ?
C35 C34 C33 119.21(16) . . ?
F24 C35 C34 119.91(15) . . ?
F24 C35 C36 121.12(16) . . ?
C34 C35 C36 118.97(16) . . ?
F25 C36 C31 119.76(15) . . ?
F25 C36 C35 116.04(15) . . ?
C35 C36 C31 124.20(16) . . ?
C38 C37 C42 113.78(16) . . ?
C38 C37 B2 120.49(15) . . ?
C42 C37 B2 125.74(15) . . ?
F26 C38 C37 119.30(16) . . ?
F26 C38 C39 116.06(16) . . ?
C39 C38 C37 124.62(17) . . ?
F27 C39 C38 121.16(17) . . ?
F27 C39 C40 119.67(17) . . ?
C40 C39 C38 119.17(18) . . ?
F28 C40 C39 120.94(18) . . ?
F28 C40 C41 120.21(18) . . ?
C41 C40 C39 118.84(17) . . ?
F29 C41 C40 118.89(17) . . ?
F29 C41 C42 120.70(17) . . ?
C40 C41 C42 120.41(17) . . ?
F30 C42 C37 121.30(16) . . ?
F30 C42 C41 115.64(16) . . ?
C41 C42 C37 123.06(17) . . ?
O1 B1 C1 109.21(13) . . ?
O1 B1 C7 106.46(13) . . ?
O1 B1 C13 99.74(12) . . ?
C1 B1 C13 107.97(13) . . ?
C7 B1 C1 116.14(14) . . ?
C7 B1 C13 115.90(14) . . ?
O4 B2 C25 109.79(13) . . ?
O4 B2 C31 98.98(12) . . ?
O4 B2 C37 104.63(12) . . ?
C25 B2 C31 108.79(13) . . ?
C37 B2 C25 116.50(14) . . ?
C37 B2 C31 116.44(14) . . ?
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
F1 C2 1.365(2) . ?
F2 C3 1.342(2) . ?
F3 C4 1.333(2) . ?
F4 C5 1.346(2) . ?
F5 C6 1.345(2) . ?
F6 C8 1.348(2) . ?
F7 C9 1.339(2) . ?
F8 C10 1.338(2) . ?
F9 C11 1.333(2) . ?
F10 C12 1.347(2) . ?
F11 C14 1.3463(19) . ?
F12 C15 1.3372(19) . ?
F13 C16 1.3375(19) . ?
F14 C17 1.350(2) . ?
F15 C18 1.3484(19) . ?
F16 C26 1.350(2) . ?
F17 C27 1.344(2) . ?
F18 C28 1.335(2) . ?
F19 C29 1.345(2) . ?
F20 C30 1.361(2) . ?
F21 C32 1.347(2) . ?
F22 C33 1.346(2) . ?
F23 C34 1.3388(19) . ?
F24 C35 1.338(2) . ?
F25 C36 1.346(2) . ?
F26 C38 1.347(2) . ?
F27 C39 1.332(2) . ?
F28 C40 1.336(2) . ?
F29 C41 1.346(2) . ?
F30 C42 1.341(2) . ?
O1 C19 1.239(2) . ?
O1 B1 1.620(2) . ?
O2 C19 1.2945(19) . ?
O2 C20 1.4673(19) . ?
O3 C21 1.2997(19) . ?
O3 C22 1.4666(19) . ?
O4 C21 1.235(2) . ?
O4 B2 1.629(2) . ?
C1 C2 1.387(2) . ?
C1 C6 1.401(2) . ?
C1 B1 1.628(2) . ?
C2 C3 1.382(2) . ?
C3 C4 1.378(3) . ?
C4 C5 1.375(3) . ?
C5 C6 1.373(3) . ?
C7 C8 1.394(2) . ?
C7 C12 1.387(2) . ?
C7 B1 1.620(3) . ?
C8 C9 1.382(3) . ?
C9 C10 1.367(3) . ?
C10 C11 1.382(3) . ?
C11 C12 1.384(3) . ?
C13 C14 1.397(2) . ?
C13 C18 1.387(2) . ?
C13 B1 1.630(2) . ?
C14 C15 1.385(2) . ?
C15 C16 1.380(2) . ?
C16 C17 1.373(2) . ?
C17 C18 1.387(2) . ?
C19 C22 1.508(2) . ?
C20 C21 1.506(2) . ?
C20 C23 1.512(2) . ?
C22 C24 1.510(2) . ?
C25 C26 1.390(2) . ?
C25 C30 1.383(2) . ?
C25 B2 1.630(3) . ?
C26 C27 1.380(3) . ?
C27 C28 1.382(3) . ?
C28 C29 1.385(3) . ?
C29 C30 1.378(3) . ?
C31 C32 1.386(2) . ?
C31 C36 1.393(2) . ?
C31 B2 1.639(2) . ?
C32 C33 1.387(2) . ?
C33 C34 1.379(3) . ?
C34 C35 1.377(2) . ?
C35 C36 1.383(2) . ?
C37 C38 1.390(2) . ?
C37 C42 1.396(2) . ?
C37 B2 1.630(3) . ?
C38 C39 1.380(3) . ?
C39 C40 1.379(3) . ?
C40 C41 1.374(3) . ?
C41 C42 1.386(3) . ?
