#------------------------------------------------------------------------------
#$Date: 2020-11-06 13:55:25 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258781 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/55/7705534.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_7705534
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         'C22 H6 B F15 O3'
_chemical_formula_sum            'C22 H6 B F15 O3'
_chemical_formula_weight         614.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-07-22
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2020-09-23 deposited with the CCDC.	2020-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                96.426(3)
_cell_angle_beta                 92.793(3)
_cell_angle_gamma                103.676(2)
_cell_formula_units_Z            4
_cell_length_a                   10.3038(6)
_cell_length_b                   12.6157(8)
_cell_length_c                   17.6372(12)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    127
_cell_measurement_theta_max      26.420
_cell_measurement_theta_min      2.269
_cell_volume                     2206.9(2)
_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      127
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'PHOTON area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  'graphiteDouble Bounce Multilayer Mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37308
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.159
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_type              'Incoatec I\mus'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1256 before and 0.0460 after correction. The Ratio of minimum to maximum transmission is 0.9259. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         8364
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0430P)²+1.7208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6471
_reflns_number_total             8364
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03323e2.cif
_cod_data_source_block           mo_kpku20161122_bcf_pc_01_0m_a
_cod_depositor_comments
'Adding full bibliography for 7705532--7705538.cif.'
_cod_database_code               7705534
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C3B \\sim O2-C3A \\sim O5-C25A \\sim O5-C25B
 with sigma of 0.02
 C3B-C2 \\sim C3A-C2 \\sim C25A-C24 \\sim C25B-C24
 with sigma of 0.02
 C4B-C3B \\sim C4A-C3A \\sim C26B-C25B \\sim C26A-C25A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim O2 \\sim C3A \\sim C2 \\sim O3 \\sim C4A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C1 \\sim O2 \\sim C3B \\sim C2 \\sim O3 \\sim C4B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C23 \\sim O6 \\sim C24 \\sim C25A \\sim O5 \\sim C26A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C23 \\sim O6 \\sim C24 \\sim O5 \\sim C25B \\sim C26B: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C1, O2, O3, C2, C3A, C4A, C3B, C4B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C23, O6, C24, O5, C25A, C26A, C25B, C26B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H2BC)=Sof(H2BD)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=
 1-FVAR(1)
 Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 FVAR(1)
 Sof(H24C)=Sof(H24D)=Sof(C25B)=Sof(H25B)=Sof(C26B)=Sof(H26D)=Sof(H26E)=
 Sof(H26F)=1-FVAR(2)
 Sof(C25A)=Sof(H25A)=Sof(H24A)=Sof(H24B)=Sof(C26A)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C25A(H25A), C3A(H3A), C3B(H3B), C25B(H25B)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2AA,H2AB), C2(H2BC,H2BD), C24(H24A,H24B), C24(H24C,H24D)
6.c Idealised Me refined as rotating group:
 C4A(H4AA,H4AB,H4AC), C26A(H26A,H26B,H26C), C4B(H4BA,H4BB,H4BC), C26B(H26D,
 H26E,H26F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_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
F16 F 0.22302(14) 0.22530(12) 0.67302(8) 0.0306(3) Uani 1 1 d . . . . .
F10 F 0.57362(13) 0.78622(12) 0.81230(8) 0.0309(3) Uani 1 1 d . . . . .
F21 F -0.00915(13) 0.26427(12) 0.58872(8) 0.0307(3) Uani 1 1 d . . . . .
F15 F 1.05850(14) 0.69194(11) 0.77911(9) 0.0308(3) Uani 1 1 d . . . . .
F25 F -0.11789(15) 0.25547(12) 0.84681(8) 0.0327(3) Uani 1 1 d . . . . .
F26 F -0.06985(13) 0.47104(12) 0.65911(9) 0.0310(3) Uani 1 1 d . . . . .
F20 F 0.15083(16) 0.36268(12) 0.92402(8) 0.0349(4) Uani 1 1 d . . . . .
F17 F 0.37632(15) 0.10566(13) 0.73086(9) 0.0365(4) Uani 1 1 d . . . . .
F5 F 0.71581(15) 0.58365(13) 0.63927(8) 0.0367(4) Uani 1 1 d . . . . .
F1 F 0.85450(16) 0.71273(11) 0.89952(8) 0.0329(4) Uani 1 1 d . . . . .
F13 F 1.34472(15) 0.89906(13) 0.62381(10) 0.0428(4) Uani 1 1 d . . . . .
F14 F 1.29545(14) 0.74583(12) 0.72330(10) 0.0382(4) Uani 1 1 d . . . . .
F11 F 0.92170(16) 0.96411(13) 0.65400(9) 0.0406(4) Uani 1 1 d . . . . .
F6 F 1.03205(15) 0.97676(13) 0.84207(9) 0.0408(4) Uani 1 1 d . . . . .
F24 F -0.34379(15) 0.10577(13) 0.79959(10) 0.0402(4) Uani 1 1 d . . . . .
F30 F 0.37264(14) 0.43913(13) 0.71120(10) 0.0397(4) Uani 1 1 d . . . . .
F9 F 0.52647(16) 0.91824(13) 0.93031(9) 0.0420(4) Uani 1 1 d . . . . .
O4 O 0.03058(16) 0.44292(12) 0.81432(9) 0.0228(4) Uani 1 1 d . . . . .
F27 F 0.01402(16) 0.59981(12) 0.55318(9) 0.0373(4) Uani 1 1 d . . . . .
F19 F 0.29872(17) 0.24068(15) 0.97965(8) 0.0448(4) Uani 1 1 d . . . . .
F22 F -0.22892(15) 0.10837(13) 0.54489(9) 0.0429(4) Uani 1 1 d . . . . .
F12 F 1.15378(17) 1.00770(12) 0.59103(10) 0.0444(4) Uani 1 1 d . . . . .
F18 F 0.41420(17) 0.11066(14) 0.88591(9) 0.0439(4) Uani 1 1 d . . . . .
O1 O 0.71387(16) 0.79668(14) 0.68618(9) 0.0270(4) Uani 1 1 d . . . . .
F23 F -0.40021(15) 0.02737(13) 0.64814(11) 0.0463(4) Uani 1 1 d . . . . .
F7 F 0.98131(17) 1.10567(13) 0.96032(10) 0.0459(4) Uani 1 1 d . . . . .
F8 F 0.72946(19) 1.07942(14) 1.00639(10) 0.0514(5) Uani 1 1 d . . . . .
F3 F 0.63164(18) 0.34527(13) 0.82511(12) 0.0547(5) Uani 1 1 d . . . . .
F4 F 0.62189(16) 0.38331(13) 0.67601(11) 0.0522(5) Uani 1 1 d . . . . .
F2 F 0.7521(2) 0.51218(14) 0.93501(10) 0.0524(5) Uani 1 1 d . . . . .
F28 F 0.27470(18) 0.64085(14) 0.51909(10) 0.0516(5) Uani 1 1 d . . . . .
O5 O 0.22856(17) 0.56190(14) 0.84922(11) 0.0331(4) Uani 1 1 d D U . . .
O6 O 0.05045(19) 0.57243(14) 0.91125(10) 0.0335(4) Uani 1 1 d . U . . .
O2 O 0.59412(19) 0.79065(18) 0.57917(10) 0.0400(5) Uani 1 1 d D U . . .
O3 O 0.79671(18) 0.76531(17) 0.57212(10) 0.0357(4) Uani 1 1 d . U . . .
F29 F 0.45045(16) 0.55605(16) 0.59884(12) 0.0580(5) Uani 1 1 d . . . . .
C5 C 0.7801(2) 0.66130(19) 0.76809(13) 0.0203(5) Uani 1 1 d . . . . .
C11 C 0.8048(2) 0.87559(19) 0.81906(13) 0.0219(5) Uani 1 1 d . . . . .
C22 C 1.0757(2) 0.77010(18) 0.73138(14) 0.0220(5) Uani 1 1 d . . . . .
C17 C 0.9737(2) 0.82012(18) 0.71532(13) 0.0211(5) Uani 1 1 d . . . . .
C28 C 0.2419(2) 0.23290(19) 0.75021(13) 0.0232(5) Uani 1 1 d . . . . .
C33 C -0.0533(2) 0.27206(18) 0.72036(14) 0.0206(5) Uani 1 1 d . . . . .
C27 C 0.1818(2) 0.30300(18) 0.79469(13) 0.0205(5) Uani 1 1 d . . . . .
C39 C 0.1450(2) 0.44456(19) 0.68935(14) 0.0218(5) Uani 1 1 d . . . . .
C32 C 0.2047(2) 0.3009(2) 0.87278(14) 0.0251(5) Uani 1 1 d . . . . .
C34 C -0.0883(2) 0.22871(19) 0.64426(14) 0.0236(5) Uani 1 1 d . . . . .
C40 C 0.0612(2) 0.49144(19) 0.64714(14) 0.0229(5) Uani 1 1 d . . . . .
C20 C 1.2269(2) 0.8750(2) 0.65415(15) 0.0287(6) Uani 1 1 d . . . . .
C29 C 0.3200(2) 0.1695(2) 0.77847(14) 0.0257(5) Uani 1 1 d . . . . .
C21 C 1.2004(2) 0.79682(19) 0.70303(15) 0.0265(6) Uani 1 1 d . . . . .
C6 C 0.7902(2) 0.6356(2) 0.84209(14) 0.0250(5) Uani 1 1 d . . . . .
C10 C 0.7231(2) 0.5716(2) 0.71436(14) 0.0264(6) Uani 1 1 d . . . . .
C23 C 0.1026(2) 0.52294(19) 0.85639(14) 0.0239(5) Uani 1 1 d . U . . .
C16 C 0.6785(2) 0.86628(19) 0.84618(14) 0.0237(5) Uani 1 1 d . . . . .
C30 C 0.3396(3) 0.1720(2) 0.85645(15) 0.0288(6) Uani 1 1 d . . . . .
C31 C 0.2813(3) 0.2379(2) 0.90351(14) 0.0284(6) Uani 1 1 d . . . . .
C1 C 0.7037(2) 0.7843(2) 0.61567(14) 0.0269(5) Uani 1 1 d . U . . .
C38 C -0.1434(2) 0.22458(19) 0.77054(14) 0.0243(5) Uani 1 1 d . . . . .
C44 C 0.2769(2) 0.4729(2) 0.67171(15) 0.0279(6) Uani 1 1 d . . . . .
C18 C 1.0097(3) 0.9032(2) 0.66965(15) 0.0269(6) Uani 1 1 d . . . . .
C12 C 0.9033(2) 0.9587(2) 0.86033(15) 0.0265(5) Uani 1 1 d . . . . .
C35 C -0.2028(2) 0.1479(2) 0.61956(15) 0.0286(6) Uani 1 1 d . . . . .
C19 C 1.1303(3) 0.92927(19) 0.63771(15) 0.0297(6) Uani 1 1 d . . . . .
C41 C 0.1010(3) 0.5573(2) 0.59109(15) 0.0275(6) Uani 1 1 d . . . . .
C14 C 0.7536(3) 1.0130(2) 0.94643(15) 0.0330(6) Uani 1 1 d . . . . .
C37 C -0.2600(2) 0.1453(2) 0.74790(16) 0.0284(6) Uani 1 1 d . . . . .
C36 C -0.2893(2) 0.10610(19) 0.67163(16) 0.0300(6) Uani 1 1 d . . . . .
C13 C 0.8797(3) 1.0268(2) 0.92244(15) 0.0312(6) Uani 1 1 d . . . . .
C15 C 0.6513(3) 0.9326(2) 0.90760(15) 0.0286(6) Uani 1 1 d . . . . .
C9 C 0.6739(2) 0.4661(2) 0.73169(17) 0.0332(6) Uani 1 1 d . . . . .
C2 C 0.7500(3) 0.7640(2) 0.49299(14) 0.0305(5) Uani 1 1 d D U . . .
H2AA H 0.767348 0.700536 0.460331 0.037 Uiso 0.711(8) 1 calc R . P A 1
H2AB H 0.794582 0.832658 0.473077 0.037 Uiso 0.711(8) 1 calc R . P A 1
H2BC H 0.714142 0.687774 0.467742 0.037 Uiso 0.289(8) 1 calc R . P A 2
H2BD H 0.822902 0.801918 0.463863 0.037 Uiso 0.289(8) 1 calc R . P A 2
C43 C 0.3207(3) 0.5353(2) 0.61477(17) 0.0336(6) Uani 1 1 d . . . . .
C7 C 0.7406(3) 0.5314(2) 0.86165(16) 0.0322(6) Uani 1 1 d . . . . .
C42 C 0.2334(3) 0.5784(2) 0.57433(16) 0.0335(6) Uani 1 1 d . . . . .
C8 C 0.6810(3) 0.4468(2) 0.80625(18) 0.0354(7) Uani 1 1 d . . . . .
B2 B 0.0827(3) 0.3657(2) 0.75262(15) 0.0203(6) Uani 1 1 d . . . . .
B1 B 0.8266(3) 0.7878(2) 0.74820(15) 0.0215(6) Uani 1 1 d . . . . .
C25A C 0.2772(3) 0.6643(3) 0.90551(19) 0.0395(8) Uani 0.883(6) 1 d D U P B 1
H25A H 0.296856 0.730566 0.877773 0.047 Uiso 0.883(6) 1 calc R . P B 1
C24 C 0.1546(3) 0.6637(2) 0.95159(18) 0.0467(7) Uani 1 1 d D U . . .
H24A H 0.173274 0.651145 1.005024 0.056 Uiso 0.883(6) 1 calc R . P B 1
H24B H 0.127770 0.734069 0.951994 0.056 Uiso 0.883(6) 1 calc R . P B 1
H24C H 0.146772 0.672039 1.007549 0.056 Uiso 0.117(6) 1 calc R . P B 2
H24D H 0.155507 0.734150 0.931690 0.056 Uiso 0.117(6) 1 calc R . P B 2
C3A C 0.5963(4) 0.7541(4) 0.49549(19) 0.0262(9) Uani 0.711(8) 1 d D U P A 1
H3A H 0.542638 0.676768 0.480340 0.031 Uiso 0.711(8) 1 calc R . P A 1
C4A C 0.5423(4) 0.8345(5) 0.4551(3) 0.0357(11) Uani 0.711(8) 1 d D U P A 1
H4AA H 0.449755 0.830494 0.467503 0.054 Uiso 0.711(8) 1 calc GR . P A 1
H4AB H 0.544520 0.816754 0.399698 0.054 Uiso 0.711(8) 1 calc GR . P A 1
H4AC H 0.597370 0.909028 0.471567 0.054 Uiso 0.711(8) 1 calc GR . P A 1
C26A C 0.4002(3) 0.6568(3) 0.9500(2) 0.0492(10) Uani 0.883(6) 1 d D U P B 1
H26A H 0.380630 0.590613 0.975889 0.074 Uiso 0.883(6) 1 calc GR . P B 1
H26B H 0.430269 0.721925 0.988192 0.074 Uiso 0.883(6) 1 calc GR . P B 1
H26C H 0.470802 0.652824 0.915295 0.074 Uiso 0.883(6) 1 calc GR . P B 1
C3B C 0.6425(9) 0.8243(10) 0.4993(4) 0.0289(19) Uani 0.289(8) 1 d D U P A 2
H3B H 0.671379 0.905149 0.496565 0.035 Uiso 0.289(8) 1 calc R . P A 2
C4B C 0.5250(10) 0.7637(14) 0.4471(6) 0.047(3) Uani 0.289(8) 1 d D U P A 2
H4BA H 0.501206 0.686477 0.456109 0.070 Uiso 0.289(8) 1 calc GR . P A 2
H4BB H 0.546955 0.768189 0.393933 0.070 Uiso 0.289(8) 1 calc GR . P A 2
H4BC H 0.449086 0.796404 0.456741 0.070 Uiso 0.289(8) 1 calc GR . P A 2
C25B C 0.2752(16) 0.6198(19) 0.9301(10) 0.047(3) Uani 0.117(6) 1 d D U P B 2
H25B H 0.307273 0.574754 0.966760 0.057 Uiso 0.117(6) 1 calc R . P B 2
C26B C 0.376(3) 0.715(2) 0.9107(16) 0.050(5) Uani 0.117(6) 1 d D U P B 2
H26D H 0.459696 0.693468 0.901507 0.076 Uiso 0.117(6) 1 calc GR . P B 2
H26E H 0.391933 0.774653 0.953274 0.076 Uiso 0.117(6) 1 calc GR . P B 2
H26F H 0.342897 0.739989 0.864540 0.076 Uiso 0.117(6) 1 calc GR . P B 2
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
C23 O4 B2 125.06(19) . . ?
C1 O1 B1 133.41(19) . . ?
C23 O5 C25A 108.2(2) . . ?
C23 O5 C25B 100.7(7) . . ?
C23 O6 C24 108.8(2) . . ?
C1 O2 C3A 110.0(2) . . ?
C1 O2 C3B 103.1(3) . . ?
C1 O3 C2 108.42(19) . . ?
C6 C5 B1 122.1(2) . . ?
C10 C5 C6 113.8(2) . . ?
C10 C5 B1 124.1(2) . . ?
C16 C11 B1 120.0(2) . . ?
C12 C11 C16 113.5(2) . . ?
C12 C11 B1 126.4(2) . . ?
F15 C22 C17 120.3(2) . . ?
F15 C22 C21 115.7(2) . . ?
C21 C22 C17 123.9(2) . . ?
C22 C17 C18 113.3(2) . . ?
C22 C17 B1 123.8(2) . . ?
C18 C17 B1 122.8(2) . . ?
F16 C28 C27 118.4(2) . . ?
F16 C28 C29 116.6(2) . . ?
C29 C28 C27 124.9(2) . . ?
C34 C33 C38 113.7(2) . . ?
C34 C33 B2 125.6(2) . . ?
C38 C33 B2 120.7(2) . . ?
C28 C27 C32 113.1(2) . . ?
C28 C27 B2 119.0(2) . . ?
C32 C27 B2 127.5(2) . . ?
C40 C39 B2 119.3(2) . . ?
C44 C39 C40 113.4(2) . . ?
C44 C39 B2 127.3(2) . . ?
F20 C32 C27 120.6(2) . . ?
F20 C32 C31 115.6(2) . . ?
C31 C32 C27 123.8(2) . . ?
F21 C34 C33 120.9(2) . . ?
F21 C34 C35 115.4(2) . . ?
C35 C34 C33 123.7(2) . . ?
F26 C40 C39 119.4(2) . . ?
F26 C40 C41 115.7(2) . . ?
C41 C40 C39 124.9(2) . . ?
F13 C20 C21 120.8(2) . . ?
F13 C20 C19 120.5(2) . . ?
C21 C20 C19 118.7(2) . . ?
F17 C29 C28 120.7(2) . . ?
F17 C29 C30 120.3(2) . . ?
C28 C29 C30 119.0(2) . . ?
F14 C21 C22 120.0(2) . . ?
F14 C21 C20 120.1(2) . . ?
C20 C21 C22 119.8(2) . . ?
F1 C6 C5 120.5(2) . . ?
F1 C6 C7 116.1(2) . . ?
C7 C6 C5 123.4(2) . . ?
F5 C10 C5 120.0(2) . . ?
F5 C10 C9 115.7(2) . . ?
C9 C10 C5 124.3(2) . . ?
O4 C23 O5 124.1(2) . . ?
O4 C23 O6 119.3(2) . . ?
O5 C23 O6 116.6(2) . . ?
F10 C16 C11 119.7(2) . . ?
F10 C16 C15 116.0(2) . . ?
C15 C16 C11 124.4(2) . . ?
F18 C30 C29 120.6(2) . . ?
F18 C30 C31 120.4(2) . . ?
C31 C30 C29 119.0(2) . . ?
F19 C31 C32 120.1(2) . . ?
F19 C31 C30 119.7(2) . . ?
C30 C31 C32 120.1(2) . . ?
O1 C1 O2 119.9(2) . . ?
O1 C1 O3 125.3(2) . . ?
O2 C1 O3 114.9(2) . . ?
F25 C38 C33 119.8(2) . . ?
F25 C38 C37 116.0(2) . . ?
C37 C38 C33 124.1(2) . . ?
F30 C44 C39 120.5(2) . . ?
F30 C44 C43 115.6(2) . . ?
C43 C44 C39 123.9(2) . . ?
F11 C18 C17 119.3(2) . . ?
F11 C18 C19 116.2(2) . . ?
C19 C18 C17 124.5(2) . . ?
F6 C12 C11 120.7(2) . . ?
F6 C12 C13 115.6(2) . . ?
C13 C12 C11 123.7(2) . . ?
F22 C35 C34 120.4(2) . . ?
F22 C35 C36 119.8(2) . . ?
C36 C35 C34 119.8(2) . . ?
F12 C19 C20 120.2(2) . . ?
F12 C19 C18 120.3(2) . . ?
C20 C19 C18 119.5(2) . . ?
F27 C41 C40 121.2(2) . . ?
F27 C41 C42 120.2(2) . . ?
C40 C41 C42 118.5(2) . . ?
F8 C14 C13 120.3(2) . . ?
F8 C14 C15 120.4(2) . . ?
C13 C14 C15 119.3(2) . . ?
F24 C37 C38 120.7(2) . . ?
F24 C37 C36 120.0(2) . . ?
C36 C37 C38 119.3(2) . . ?
F23 C36 C35 120.1(2) . . ?
F23 C36 C37 120.6(2) . . ?
C35 C36 C37 119.3(2) . . ?
F7 C13 C12 120.3(2) . . ?
F7 C13 C14 119.8(2) . . ?
C14 C13 C12 119.9(2) . . ?
F9 C15 C16 120.8(2) . . ?
F9 C15 C14 120.0(2) . . ?
C14 C15 C16 119.2(2) . . ?
F4 C9 C10 120.5(3) . . ?
F4 C9 C8 120.3(3) . . ?
C8 C9 C10 119.1(2) . . ?
O3 C2 H2AA 110.9 . . ?
O3 C2 H2AB 110.9 . . ?
O3 C2 H2BC 111.1 . . ?
O3 C2 H2BD 111.1 . . ?
O3 C2 C3A 104.2(2) . . ?
O3 C2 C3B 103.3(3) . . ?
H2AA C2 H2AB 108.9 . . ?
H2BC C2 H2BD 109.1 . . ?
C3A C2 H2AA 110.9 . . ?
C3A C2 H2AB 110.9 . . ?
C3B C2 H2BC 111.1 . . ?
C3B C2 H2BD 111.1 . . ?
F29 C43 C44 120.5(2) . . ?
F29 C43 C42 119.3(2) . . ?
C42 C43 C44 120.2(2) . . ?
F2 C7 C6 120.4(2) . . ?
F2 C7 C8 119.7(2) . . ?
C8 C7 C6 120.0(3) . . ?
F28 C42 C41 119.9(2) . . ?
F28 C42 C43 121.1(2) . . ?
C43 C42 C41 119.0(2) . . ?
F3 C8 C9 120.5(3) . . ?
F3 C8 C7 120.2(3) . . ?
C9 C8 C7 119.3(2) . . ?
O4 B2 C33 103.01(18) . . ?
O4 B2 C27 109.68(19) . . ?
O4 B2 C39 105.22(18) . . ?
C27 B2 C33 106.74(18) . . ?
C27 B2 C39 117.45(19) . . ?
C39 B2 C33 113.8(2) . . ?
O1 B1 C5 104.17(18) . . ?
O1 B1 C11 100.93(17) . . ?
O1 B1 C17 110.47(19) . . ?
C11 B1 C5 111.19(19) . . ?
C17 B1 C5 114.91(19) . . ?
C17 B1 C11 113.8(2) . . ?
O5 C25A H25A 110.0 . . ?
O5 C25A C24 101.9(2) . . ?
C24 C25A H25A 110.0 . . ?
C26A C25A O5 109.1(3) . . ?
C26A C25A H25A 110.0 . . ?
C26A C25A C24 115.5(3) . . ?
O6 C24 C25A 104.0(2) . . ?
O6 C24 H24A 111.0 . . ?
O6 C24 H24B 111.0 . . ?
O6 C24 H24C 112.2 . . ?
O6 C24 H24D 112.2 . . ?
O6 C24 C25B 97.7(7) . . ?
C25A C24 H24A 111.0 . . ?
C25A C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?
H24C C24 H24D 109.8 . . ?
C25B C24 H24C 112.2 . . ?
C25B C24 H24D 112.2 . . ?
O2 C3A C2 98.5(2) . . ?
O2 C3A H3A 112.0 . . ?
C2 C3A H3A 112.0 . . ?
C4A C3A O2 105.4(3) . . ?
C4A C3A C2 115.8(4) . . ?
C4A C3A H3A 112.0 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
O2 C3B H3B 115.5 . . ?
C2 C3B O2 98.0(5) . . ?
C2 C3B H3B 115.5 . . ?
C4B C3B O2 100.9(8) . . ?
C4B C3B C2 109.1(10) . . ?
C4B C3B H3B 115.5 . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
O5 C25B H25B 116.2 . . ?
C24 C25B O5 101.3(9) . . ?
C24 C25B H25B 116.2 . . ?
C26B C25B O5 98.8(16) . . ?
C26B C25B C24 105.7(19) . . ?
C26B C25B H25B 116.2 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
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
F16 C28 1.355(3) . ?
F10 C16 1.353(3) . ?
F21 C34 1.352(3) . ?
F15 C22 1.353(3) . ?
F25 C38 1.353(3) . ?
F26 C40 1.345(3) . ?
F20 C32 1.351(3) . ?
F17 C29 1.345(3) . ?
F5 C10 1.351(3) . ?
F1 C6 1.349(3) . ?
F13 C20 1.333(3) . ?
F14 C21 1.348(3) . ?
F11 C18 1.357(3) . ?
F6 C12 1.353(3) . ?
F24 C37 1.342(3) . ?
F30 C44 1.356(3) . ?
F9 C15 1.343(3) . ?
O4 C23 1.243(3) . ?
O4 B2 1.577(3) . ?
F27 C41 1.337(3) . ?
F19 C31 1.341(3) . ?
F22 C35 1.346(3) . ?
F12 C19 1.343(3) . ?
F18 C30 1.338(3) . ?
O1 C1 1.232(3) . ?
O1 B1 1.589(3) . ?
F23 C36 1.338(3) . ?
F7 C13 1.350(3) . ?
F8 C14 1.345(3) . ?
F3 C8 1.347(3) . ?
F4 C9 1.340(3) . ?
F2 C7 1.348(3) . ?
F28 C42 1.343(3) . ?
O5 C23 1.292(3) . ?
O5 C25A 1.505(3) . ?
O5 C25B 1.527(15) . ?
O6 C23 1.299(3) . ?
O6 C24 1.463(3) . ?
O2 C1 1.296(3) . ?
O2 C3A 1.499(4) . ?
O2 C3B 1.586(9) . ?
O3 C1 1.306(3) . ?
O3 C2 1.451(3) . ?
F29 C43 1.350(3) . ?
C5 C6 1.385(3) . ?
C5 C10 1.384(3) . ?
C5 B1 1.637(4) . ?
C11 C16 1.391(3) . ?
C11 C12 1.384(3) . ?
C11 B1 1.635(3) . ?
C22 C17 1.382(3) . ?
C22 C21 1.382(3) . ?
C17 C18 1.385(3) . ?
C17 B1 1.626(3) . ?
C28 C27 1.390(3) . ?
C28 C29 1.375(3) . ?
C33 C34 1.388(3) . ?
C33 C38 1.393(3) . ?
C33 B2 1.635(3) . ?
C27 C32 1.390(3) . ?
C27 B2 1.631(3) . ?
C39 C40 1.388(3) . ?
C39 C44 1.381(3) . ?
C39 B2 1.632(4) . ?
C32 C31 1.380(4) . ?
C34 C35 1.380(3) . ?
C40 C41 1.378(3) . ?
C20 C21 1.370(4) . ?
C20 C19 1.372(4) . ?
C29 C30 1.376(4) . ?
C6 C7 1.382(4) . ?
C10 C9 1.381(4) . ?
C16 C15 1.375(3) . ?
C30 C31 1.368(4) . ?
C38 C37 1.378(3) . ?
C44 C43 1.373(4) . ?
C18 C19 1.373(4) . ?
C12 C13 1.382(4) . ?
C35 C36 1.372(4) . ?
C41 C42 1.380(4) . ?
C14 C13 1.364(4) . ?
C14 C15 1.371(4) . ?
C37 C36 1.373(4) . ?
C9 C8 1.365(4) . ?
C2 H2AA 0.9900 . ?
C2 H2AB 0.9900 . ?
C2 H2BC 0.9900 . ?
C2 H2BD 0.9900 . ?
C2 C3A 1.562(4) . ?
C2 C3B 1.486(8) . ?
C43 C42 1.367(4) . ?
C7 C8 1.367(4) . ?
C25A H25A 1.0000 . ?
C25A C24 1.534(5) . ?
C25A C26A 1.486(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25B 1.523(15) . ?
C3A H3A 1.0000 . ?
C3A C4A 1.496(6) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C3B H3B 1.0000 . ?
C3B C4B 1.481(12) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C25B H25B 1.0000 . ?
C25B C26B 1.473(16) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
