#------------------------------------------------------------------------------
#$Date: 2021-04-05 16:45:41 +0200 (lun 05 de abr de 2021) $
#$Revision: 263749 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/66/7706625.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_7706625
loop_
_publ_author_name
'Sun, Qiu'
'Daniliuc, Constantin G.'
'Kehr, Gerald'
'Erker, Gerhard'
_publ_section_title
;
 Reaction of carbon oxides with an ethylene-bridged PH/B Lewis pair.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3523
_journal_page_last               3528
_journal_paper_doi               10.1039/d1dt00459j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C39 H36 B2 F15 O2 P'
_chemical_formula_weight         874.27
_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   mixed
_audit_creation_method           'APEX3 v2019.1-0'
_audit_update_record
;
2021-01-07 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                119.3560(10)
_cell_angle_beta                 99.0210(10)
_cell_angle_gamma                93.5650(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7803(2)
_cell_length_b                   14.9792(3)
_cell_length_c                   15.1373(3)
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      68.2409
_cell_measurement_theta_min      3.4054
_cell_volume                     2076.51(7)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'APEX3 v2019.1-0'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III Diffractometer'
_diffrn_measurement_method       'phi / omega scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34069
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         3.40
_diffrn_source                   'Cu Ims'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    1.500
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 Bruker AXS area detector scaling and absorption correction.
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         7008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0341
_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)+(0.0354P)²+1.0651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                6074
_reflns_number_total             7008
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00459j2.cif
_cod_data_source_block           erk9773
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7706623--7706629.cif.
;
_cod_database_code               7706625
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
B B1 0.57423(18) 0.40903(14) 0.54955(16) 0.0183(4) Uani d . . . 1 . .
C C1 0.38985(16) 0.30990(14) 0.38529(14) 0.0218(4) Uani d . . . 1 . .
H H1A 0.373293 0.267179 0.308652 0.026 Uiso calc U . R 1 . .
H H1B 0.349428 0.372454 0.403198 0.026 Uiso calc U . R 1 . .
O O1 0.69239(11) 0.46853(9) 0.60068(9) 0.0199(3) Uani d . . . 1 . .
P P1 0.31547(4) 0.23607(3) 0.43456(3) 0.01833(10) Uani d . . . 1 . .
H H01 0.2912(16) 0.2973(13) 0.5220(14) 0.014(4) Uiso d . . . 1 . .
H H02 0.3977(17) 0.1871(14) 0.4555(15) 0.019(5) Uiso d . . . 1 . .
B B2 0.55219(18) 0.48117(14) 0.72114(15) 0.0176(4) Uani d . . . 1 . .
C C2 0.53470(16) 0.34400(14) 0.42785(14) 0.0230(4) Uani d . . . 1 . .
H H2A 0.566766 0.385942 0.399585 0.028 Uiso calc U . R 1 . .
H H2B 0.576255 0.281424 0.402725 0.028 Uiso calc U . R 1 . .
O O2 0.49239(10) 0.40966(9) 0.60843(9) 0.0180(2) Uani d . . . 1 . .
C C3 0.69951(16) 0.51608(13) 0.71306(13) 0.0186(3) Uani d . . . 1 . .
H H3 0.717504 0.593311 0.746259 0.022 Uiso calc U . R 1 . .
C C11 0.17416(15) 0.14680(13) 0.34650(13) 0.0178(3) Uani d . . . 1 . .
C C12 0.18483(16) 0.04629(13) 0.26539(14) 0.0203(4) Uani d . . . 1 . .
C C13 0.07328(16) -0.01582(13) 0.19462(14) 0.0230(4) Uani d . . . 1 . .
H H13 0.078946 -0.082556 0.139731 0.028 Uiso calc U . R 1 . .
C C14 -0.04584(16) 0.01443(13) 0.19989(14) 0.0209(4) Uani d . . . 1 . .
C C15 -0.05269(16) 0.11165(13) 0.28037(14) 0.0205(4) Uani d . . . 1 . .
H H15 -0.133694 0.133154 0.284508 0.025 Uiso calc U . R 1 . .
C C16 0.05278(16) 0.17985(13) 0.35580(14) 0.0196(4) Uani d . . . 1 . .
C C17 0.30801(17) -0.00385(14) 0.25239(15) 0.0261(4) Uani d . . . 1 . .
C C18 0.28545(19) -0.10956(15) 0.14978(17) 0.0361(5) Uani d . . . 1 . .
H H18A 0.254505 -0.099869 0.091111 0.054 Uiso calc U . R 1 . .
H H18B 0.222026 -0.15836 0.151209 0.054 Uiso calc U . R 1 . .
H H18C 0.365546 -0.137288 0.142113 0.054 Uiso calc U . R 1 . .
C C19 0.41788(18) 0.06126(15) 0.24500(16) 0.0314(4) Uani d . . . 1 . .
H H19A 0.451123 0.123574 0.313032 0.047 Uiso calc U . R 1 . .
H H19B 0.386553 0.081607 0.194165 0.047 Uiso calc U . R 1 . .
H H19C 0.485875 0.02003 0.223106 0.047 Uiso calc U . R 1 . .
C C20 0.34746(19) -0.02728(15) 0.34020(16) 0.0317(4) Uani d . . . 1 . .
H H20A 0.42573 -0.057738 0.332461 0.048 Uiso calc U . R 1 . .
H H20B 0.279474 -0.07626 0.336646 0.048 Uiso calc U . R 1 . .
H H20C 0.362285 0.037254 0.407404 0.048 Uiso calc U . R 1 . .
C C21 -0.16239(16) -0.05968(14) 0.11687(14) 0.0240(4) Uani d . . . 1 . .
C C22 -0.16471(18) -0.16837(14) 0.10385(16) 0.0301(4) Uani d . . . 1 . .
H H22A -0.166515 -0.163779 0.170473 0.045 Uiso calc U . R 1 . .
H H22B -0.088414 -0.195773 0.080557 0.045 Uiso calc U . R 1 . .
H H22C -0.240687 -0.214766 0.052235 0.045 Uiso calc U . R 1 . .
C C23 -0.1527(2) -0.06470(17) 0.01440(16) 0.0359(5) Uani d . . . 1 . .
H H23A -0.227724 -0.109956 -0.039398 0.054 Uiso calc U . R 1 . .
H H23B -0.075794 -0.092524 -0.006862 0.054 Uiso calc U . R 1 . .
H H23C -0.148516 0.005167 0.024092 0.054 Uiso calc U . R 1 . .
C C24 -0.28719(17) -0.02321(14) 0.14547(16) 0.0300(4) Uani d . . . 1 . .
H H24A -0.292098 -0.016567 0.212485 0.045 Uiso calc U . R 1 . .
H H24B -0.359075 -0.073928 0.091956 0.045 Uiso calc U . R 1 . .
H H24C -0.290389 0.044252 0.150287 0.045 Uiso calc U . R 1 . .
C C25 0.02640(16) 0.28239(13) 0.44615(14) 0.0223(4) Uani d . . . 1 . .
C C26 0.10354(18) 0.38110(13) 0.46072(15) 0.0270(4) Uani d . . . 1 . .
H H26A 0.06942 0.442345 0.507008 0.04 Uiso calc U . R 1 . .
H H26B 0.097012 0.376375 0.393197 0.04 Uiso calc U . R 1 . .
H H26C 0.193026 0.387083 0.491165 0.04 Uiso calc U . R 1 . .
C C27 0.04766(17) 0.27747(14) 0.54634(14) 0.0257(4) Uani d . . . 1 . .
H H27A 0.037466 0.343964 0.604252 0.039 Uiso calc U . R 1 . .
H H27B 0.133796 0.263355 0.56071 0.039 Uiso calc U . R 1 . .
H H27C -0.014725 0.221942 0.537961 0.039 Uiso calc U . R 1 . .
C C28 -0.11394(18) 0.29729(15) 0.42653(16) 0.0324(5) Uani d . . . 1 . .
H H28A -0.169678 0.240055 0.42157 0.049 Uiso calc U . R 1 . .
H H28B -0.134861 0.29803 0.361535 0.049 Uiso calc U . R 1 . .
H H28C -0.126188 0.363232 0.484068 0.049 Uiso calc U . R 1 . .
C C31 0.80698(16) 0.48052(13) 0.75829(13) 0.0191(4) Uani d . . . 1 . .
C C32 0.81190(16) 0.37650(13) 0.72439(14) 0.0208(4) Uani d . . . 1 . .
F F32 0.72177(9) 0.30226(7) 0.64440(8) 0.0259(2) Uani d . . . 1 . .
C C33 0.90561(17) 0.34428(14) 0.76997(15) 0.0238(4) Uani d . . . 1 . .
F F33 0.90569(10) 0.24271(8) 0.73564(9) 0.0337(3) Uani d . . . 1 . .
C C34 1.00028(16) 0.41667(15) 0.85222(15) 0.0259(4) Uani d . . . 1 . .
F F34 1.09061(10) 0.38569(9) 0.89764(10) 0.0368(3) Uani d . . . 1 . .
C C35 0.99990(16) 0.52058(14) 0.88730(14) 0.0246(4) Uani d . . . 1 . .
F F35 1.09183(10) 0.59217(9) 0.96617(9) 0.0330(3) Uani d . . . 1 . .
C C36 0.90445(16) 0.55046(13) 0.83995(14) 0.0209(4) Uani d . . . 1 . .
F F36 0.90856(9) 0.65298(7) 0.87702(8) 0.0272(2) Uani d . . . 1 . .
C C41 0.46490(15) 0.57445(13) 0.76630(13) 0.0172(3) Uani d . . . 1 . .
C C42 0.33355(16) 0.54549(13) 0.74576(13) 0.0190(3) Uani d . . . 1 . .
F F42 0.28314(9) 0.44364(7) 0.69619(8) 0.0238(2) Uani d . . . 1 . .
C C43 0.24825(16) 0.61413(14) 0.77409(14) 0.0221(4) Uani d . . . 1 . .
F F43 0.12209(9) 0.57963(8) 0.74917(9) 0.0304(2) Uani d . . . 1 . .
C C44 0.29258(17) 0.71908(14) 0.82885(14) 0.0231(4) Uani d . . . 1 . .
F F44 0.21108(10) 0.78749(8) 0.85895(9) 0.0320(3) Uani d . . . 1 . .
C C45 0.42159(17) 0.75292(13) 0.85353(13) 0.0214(4) Uani d . . . 1 . .
F F45 0.46697(10) 0.85539(7) 0.90938(8) 0.0290(2) Uani d . . . 1 . .
C C46 0.50368(15) 0.68110(13) 0.82250(13) 0.0183(3) Uani d . . . 1 . .
F F46 0.62915(9) 0.72200(7) 0.85202(8) 0.0236(2) Uani d . . . 1 . .
C C51 0.54996(15) 0.42394(13) 0.78973(13) 0.0179(3) Uani d . . . 1 . .
C C52 0.60987(15) 0.47817(13) 0.89415(13) 0.0186(3) Uani d . . . 1 . .
F F52 0.66898(9) 0.57738(7) 0.93646(7) 0.0220(2) Uani d . . . 1 . .
C C53 0.61221(15) 0.43913(13) 0.96025(13) 0.0198(4) Uani d . . . 1 . .
F F53 0.67010(9) 0.49621(8) 1.06093(8) 0.0256(2) Uani d . . . 1 . .
C C54 0.54948(16) 0.33984(14) 0.92126(14) 0.0206(4) Uani d . . . 1 . .
F F54 0.54844(10) 0.29960(8) 0.98334(8) 0.0294(2) Uani d . . . 1 . .
C C55 0.48806(16) 0.28282(13) 0.81898(14) 0.0211(4) Uani d . . . 1 . .
F F55 0.42589(10) 0.18606(8) 0.78104(8) 0.0279(2) Uani d . . . 1 . .
C C56 0.48956(15) 0.32471(13) 0.75568(13) 0.0195(3) Uani d . . . 1 . .
F F56 0.42690(10) 0.26176(7) 0.65540(8) 0.0256(2) 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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 '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
O2 B1 O1 . . 117.05(16) ?
O2 B1 C2 . . 121.01(15) ?
O1 B1 C2 . . 121.93(15) ?
C2 C1 P1 . . 114.05(12) ?
C2 C1 H1A . . 108.7 ?
P1 C1 H1A . . 108.7 ?
C2 C1 H1B . . 108.7 ?
P1 C1 H1B . . 108.7 ?
H1A C1 H1B . . 107.6 ?
B1 O1 C3 . . 108.00(13) ?
C11 P1 C1 . . 113.58(8) ?
C11 P1 H01 . . 110.4(8) ?
C1 P1 H01 . . 110.0(8) ?
C11 P1 H02 . . 110.2(8) ?
C1 P1 H02 . . 108.4(8) ?
H01 P1 H02 . . 103.7(12) ?
O2 B2 C51 . . 112.63(13) ?
O2 B2 C41 . . 106.82(13) ?
C51 B2 C41 . . 106.75(13) ?
O2 B2 C3 . . 100.57(13) ?
C51 B2 C3 . . 113.59(14) ?
C41 B2 C3 . . 116.35(13) ?
C1 C2 B1 . . 113.84(14) ?
C1 C2 H2A . . 108.8 ?
B1 C2 H2A . . 108.8 ?
C1 C2 H2B . . 108.8 ?
B1 C2 H2B . . 108.8 ?
H2A C2 H2B . . 107.7 ?
B1 O2 B2 . . 109.98(13) ?
O1 C3 C31 . . 108.70(13) ?
O1 C3 B2 . . 104.05(12) ?
C31 C3 B2 . . 116.58(14) ?
O1 C3 H3 . . 109.1 ?
C31 C3 H3 . . 109.1 ?
B2 C3 H3 . . 109.1 ?
C12 C11 C16 . . 120.82(15) ?
C12 C11 P1 . . 119.90(12) ?
C16 C11 P1 . . 119.20(13) ?
C13 C12 C11 . . 117.19(15) ?
C13 C12 C17 . . 116.41(15) ?
C11 C12 C17 . . 126.27(15) ?
C14 C13 C12 . . 123.60(16) ?
C14 C13 H13 . . 118.2 ?
C12 C13 H13 . . 118.2 ?
C15 C14 C13 . . 117.56(16) ?
C15 C14 C21 . . 123.16(15) ?
C13 C14 C21 . . 119.27(15) ?
C14 C15 C16 . . 123.60(16) ?
C14 C15 H15 . . 118.2 ?
C16 C15 H15 . . 118.2 ?
C15 C16 C11 . . 117.19(15) ?
C15 C16 C25 . . 116.79(14) ?
C11 C16 C25 . . 125.92(15) ?
C20 C17 C19 . . 111.83(16) ?
C20 C17 C18 . . 105.99(16) ?
C19 C17 C18 . . 104.24(16) ?
C20 C17 C12 . . 109.68(15) ?
C19 C17 C12 . . 113.32(15) ?
C18 C17 C12 . . 111.44(15) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C17 C20 H20A . . 109.5 ?
C17 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C17 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C24 C21 C14 . . 112.09(15) ?
C24 C21 C23 . . 109.02(16) ?
C14 C21 C23 . . 107.98(14) ?
C24 C21 C22 . . 107.77(14) ?
C14 C21 C22 . . 109.90(15) ?
C23 C21 C22 . . 110.09(16) ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C21 C24 H24A . . 109.5 ?
C21 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C21 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C27 C25 C28 . . 105.36(15) ?
C27 C25 C26 . . 112.19(15) ?
C28 C25 C26 . . 104.11(14) ?
C27 C25 C16 . . 109.49(14) ?
C28 C25 C16 . . 111.94(14) ?
C26 C25 C16 . . 113.38(14) ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C25 C27 H27A . . 109.5 ?
C25 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C25 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C25 C28 H28A . . 109.5 ?
C25 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C25 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C36 C31 C32 . . 115.61(16) ?
C36 C31 C3 . . 121.71(15) ?
C32 C31 C3 . . 122.62(15) ?
F32 C32 C33 . . 117.29(15) ?
F32 C32 C31 . . 120.06(15) ?
C33 C32 C31 . . 122.64(16) ?
F33 C33 C32 . . 120.69(16) ?
F33 C33 C34 . . 119.38(16) ?
C32 C33 C34 . . 119.93(16) ?
F34 C34 C35 . . 120.63(17) ?
F34 C34 C33 . . 120.10(16) ?
C35 C34 C33 . . 119.27(16) ?
F35 C35 C34 . . 120.30(16) ?
F35 C35 C36 . . 120.28(16) ?
C34 C35 C36 . . 119.42(16) ?
F36 C36 C35 . . 117.10(15) ?
F36 C36 C31 . . 119.79(15) ?
C35 C36 C31 . . 123.11(16) ?
C46 C41 C42 . . 113.27(15) ?
C46 C41 B2 . . 128.90(15) ?
C42 C41 B2 . . 117.82(14) ?
F42 C42 C43 . . 115.96(15) ?
F42 C42 C41 . . 119.54(14) ?
C43 C42 C41 . . 124.49(16) ?
F43 C43 C44 . . 119.76(15) ?
F43 C43 C42 . . 120.80(16) ?
C44 C43 C42 . . 119.44(16) ?
F44 C44 C43 . . 120.42(16) ?
F44 C44 C45 . . 120.58(16) ?
C43 C44 C45 . . 119.00(16) ?
F45 C45 C44 . . 119.82(15) ?
F45 C45 C46 . . 120.61(15) ?
C44 C45 C46 . . 119.55(16) ?
F46 C46 C45 . . 115.18(14) ?
F46 C46 C41 . . 120.61(14) ?
C45 C46 C41 . . 124.21(15) ?
C56 C51 C52 . . 113.86(15) ?
C56 C51 B2 . . 126.78(15) ?
C52 C51 B2 . . 119.33(14) ?
F52 C52 C53 . . 116.53(15) ?
F52 C52 C51 . . 118.81(15) ?
C53 C52 C51 . . 124.65(16) ?
F53 C53 C54 . . 119.82(15) ?
F53 C53 C52 . . 121.73(16) ?
C54 C53 C52 . . 118.42(16) ?
F54 C54 C55 . . 120.25(16) ?
F54 C54 C53 . . 120.18(16) ?
C55 C54 C53 . . 119.57(15) ?
F55 C55 C54 . . 119.58(15) ?
F55 C55 C56 . . 120.50(16) ?
C54 C55 C56 . . 119.92(16) ?
F56 C56 C55 . . 115.45(15) ?
F56 C56 C51 . . 120.97(15) ?
C55 C56 C51 . . 123.58(16) ?
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
B1 O2 . 1.346(2) ?
B1 O1 . 1.375(2) ?
B1 C2 . 1.571(3) ?
C1 C2 . 1.542(2) ?
C1 P1 . 1.8189(17) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
O1 C3 . 1.473(2) ?
P1 C11 . 1.8022(17) ?
P1 H01 . 1.269(18) ?
P1 H02 . 1.282(18) ?
B2 O2 . 1.500(2) ?
B2 C51 . 1.641(2) ?
B2 C41 . 1.653(2) ?
B2 C3 . 1.683(2) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C31 . 1.510(2) ?
C3 H3 . 1.0 ?
C11 C12 . 1.429(2) ?
C11 C16 . 1.431(2) ?
C12 C13 . 1.392(2) ?
C12 C17 . 1.558(2) ?
C13 C14 . 1.389(2) ?
C13 H13 . 0.95 ?
C14 C15 . 1.383(2) ?
C14 C21 . 1.534(2) ?
C15 C16 . 1.395(2) ?
C15 H15 . 0.95 ?
C16 C25 . 1.558(2) ?
C17 C20 . 1.539(3) ?
C17 C19 . 1.540(3) ?
C17 C18 . 1.550(3) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 C24 . 1.529(3) ?
C21 C23 . 1.536(3) ?
C21 C22 . 1.539(3) ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 C27 . 1.537(3) ?
C25 C28 . 1.547(2) ?
C25 C26 . 1.548(2) ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C31 C36 . 1.384(2) ?
C31 C32 . 1.389(2) ?
C32 F32 . 1.350(2) ?
C32 C33 . 1.378(2) ?
C33 F33 . 1.345(2) ?
C33 C34 . 1.381(3) ?
C34 F34 . 1.340(2) ?
C34 C35 . 1.377(3) ?
C35 F35 . 1.341(2) ?
C35 C36 . 1.383(2) ?
C36 F36 . 1.3468(19) ?
C41 C46 . 1.387(2) ?
C41 C42 . 1.394(2) ?
C42 F42 . 1.3537(19) ?
C42 C43 . 1.377(2) ?
C43 F43 . 1.349(2) ?
C43 C44 . 1.375(3) ?
C44 F44 . 1.345(2) ?
C44 C45 . 1.376(3) ?
C45 F45 . 1.347(2) ?
C45 C46 . 1.384(2) ?
C46 F46 . 1.3578(19) ?
C51 C56 . 1.386(2) ?
C51 C52 . 1.390(2) ?
C52 F52 . 1.3586(19) ?
C52 C53 . 1.382(2) ?
C53 F53 . 1.342(2) ?
C53 C54 . 1.381(3) ?
C54 F54 . 1.3433(19) ?
C54 C55 . 1.370(3) ?
C55 F55 . 1.3498(19) ?
C55 C56 . 1.380(2) ?
C56 F56 . 1.358(2) ?
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
O2 B1 O1 C3 . . . . 2.61(19) ?
C2 B1 O1 C3 . . . . -178.18(15) ?
C2 C1 P1 C11 . . . . -151.99(12) ?
P1 C1 C2 B1 . . . . -56.19(18) ?
O2 B1 C2 C1 . . . . 16.6(2) ?
O1 B1 C2 C1 . . . . -162.57(15) ?
O1 B1 O2 B2 . . . . 1.6(2) ?
C2 B1 O2 B2 . . . . -177.59(15) ?
C51 B2 O2 B1 . . . . -125.69(15) ?
C41 B2 O2 B1 . . . . 117.43(14) ?
C3 B2 O2 B1 . . . . -4.44(16) ?
B1 O1 C3 C31 . . . . 119.78(14) ?
B1 O1 C3 B2 . . . . -5.08(16) ?
O2 B2 C3 O1 . . . . 5.67(15) ?
C51 B2 C3 O1 . . . . 126.24(14) ?
C41 B2 C3 O1 . . . . -109.21(15) ?
O2 B2 C3 C31 . . . . -113.99(15) ?
C51 B2 C3 C31 . . . . 6.6(2) ?
C41 B2 C3 C31 . . . . 131.13(16) ?
C1 P1 C11 C12 . . . . 84.13(15) ?
C1 P1 C11 C16 . . . . -92.74(15) ?
C16 C11 C12 C13 . . . . 2.1(2) ?
P1 C11 C12 C13 . . . . -174.72(13) ?
C16 C11 C12 C17 . . . . -173.53(16) ?
P1 C11 C12 C17 . . . . 9.7(2) ?
C11 C12 C13 C14 . . . . -0.8(3) ?
C17 C12 C13 C14 . . . . 175.31(17) ?
C12 C13 C14 C15 . . . . -0.2(3) ?
C12 C13 C14 C21 . . . . 179.19(16) ?
C13 C14 C15 C16 . . . . -0.2(3) ?
C21 C14 C15 C16 . . . . -179.56(16) ?
C14 C15 C16 C11 . . . . 1.5(3) ?
C14 C15 C16 C25 . . . . -175.00(16) ?
C12 C11 C16 C15 . . . . -2.4(2) ?
P1 C11 C16 C15 . . . . 174.39(13) ?
C12 C11 C16 C25 . . . . 173.70(16) ?
P1 C11 C16 C25 . . . . -9.5(2) ?
C13 C12 C17 C20 . . . . -107.56(18) ?
C11 C12 C17 C20 . . . . 68.1(2) ?
C13 C12 C17 C19 . . . . 126.70(18) ?
C11 C12 C17 C19 . . . . -57.6(2) ?
C13 C12 C17 C18 . . . . 9.5(2) ?
C11 C12 C17 C18 . . . . -174.85(17) ?
C15 C14 C21 C24 . . . . -11.3(2) ?
C13 C14 C21 C24 . . . . 169.32(16) ?
C15 C14 C21 C23 . . . . 108.7(2) ?
C13 C14 C21 C23 . . . . -70.6(2) ?
C15 C14 C21 C22 . . . . -131.15(18) ?
C13 C14 C21 C22 . . . . 49.5(2) ?
C15 C16 C25 C27 . . . . 107.94(17) ?
C11 C16 C25 C27 . . . . -68.2(2) ?
C15 C16 C25 C28 . . . . -8.5(2) ?
C11 C16 C25 C28 . . . . 175.33(17) ?
C15 C16 C25 C26 . . . . -125.93(17) ?
C11 C16 C25 C26 . . . . 57.9(2) ?
O1 C3 C31 C36 . . . . 124.62(16) ?
B2 C3 C31 C36 . . . . -118.24(17) ?
O1 C3 C31 C32 . . . . -58.3(2) ?
B2 C3 C31 C32 . . . . 58.8(2) ?
C36 C31 C32 F32 . . . . -179.32(14) ?
C3 C31 C32 F32 . . . . 3.5(2) ?
C36 C31 C32 C33 . . . . 1.4(2) ?
C3 C31 C32 C33 . . . . -175.80(16) ?
F32 C32 C33 F33 . . . . -0.3(2) ?
C31 C32 C33 F33 . . . . 178.99(16) ?
F32 C32 C33 C34 . . . . -179.91(15) ?
C31 C32 C33 C34 . . . . -0.6(3) ?
F33 C33 C34 F34 . . . . -0.5(3) ?
C32 C33 C34 F34 . . . . 179.11(16) ?
F33 C33 C34 C35 . . . . -179.92(16) ?
C32 C33 C34 C35 . . . . -0.3(3) ?
F34 C34 C35 F35 . . . . 1.5(3) ?
C33 C34 C35 F35 . . . . -179.12(16) ?
F34 C34 C35 C36 . . . . -179.05(16) ?
C33 C34 C35 C36 . . . . 0.4(3) ?
F35 C35 C36 F36 . . . . -0.4(2) ?
C34 C35 C36 F36 . . . . -179.86(16) ?
F35 C35 C36 C31 . . . . 180.00(16) ?
C34 C35 C36 C31 . . . . 0.5(3) ?
C32 C31 C36 F36 . . . . 179.02(15) ?
C3 C31 C36 F36 . . . . -3.7(2) ?
C32 C31 C36 C35 . . . . -1.3(2) ?
C3 C31 C36 C35 . . . . 175.88(16) ?
O2 B2 C41 C46 . . . . -129.28(17) ?
C51 B2 C41 C46 . . . . 110.01(18) ?
C3 B2 C41 C46 . . . . -18.0(2) ?
O2 B2 C41 C42 . . . . 49.82(19) ?
C51 B2 C41 C42 . . . . -70.88(18) ?
C3 B2 C41 C42 . . . . 161.14(15) ?
C46 C41 C42 F42 . . . . -176.56(14) ?
B2 C41 C42 F42 . . . . 4.2(2) ?
C46 C41 C42 C43 . . . . 2.3(2) ?
B2 C41 C42 C43 . . . . -176.93(16) ?
F42 C42 C43 F43 . . . . -2.6(2) ?
C41 C42 C43 F43 . . . . 178.50(16) ?
F42 C42 C43 C44 . . . . 177.12(15) ?
C41 C42 C43 C44 . . . . -1.8(3) ?
F43 C43 C44 F44 . . . . 0.9(3) ?
C42 C43 C44 F44 . . . . -178.79(16) ?
F43 C43 C44 C45 . . . . -179.93(16) ?
C42 C43 C44 C45 . . . . 0.4(3) ?
F44 C44 C45 F45 . . . . 0.8(3) ?
C43 C44 C45 F45 . . . . -178.33(15) ?
F44 C44 C45 C46 . . . . 179.45(15) ?
C43 C44 C45 C46 . . . . 0.3(3) ?
F45 C45 C46 F46 . . . . -0.3(2) ?
C44 C45 C46 F46 . . . . -178.93(15) ?
F45 C45 C46 C41 . . . . 179.00(15) ?
C44 C45 C46 C41 . . . . 0.4(3) ?
C42 C41 C46 F46 . . . . 177.68(15) ?
B2 C41 C46 F46 . . . . -3.2(3) ?
C42 C41 C46 C45 . . . . -1.6(2) ?
B2 C41 C46 C45 . . . . 177.55(17) ?
O2 B2 C51 C56 . . . . -6.7(2) ?
C41 B2 C51 C56 . . . . 110.18(18) ?
C3 B2 C51 C56 . . . . -120.24(17) ?
O2 B2 C51 C52 . . . . 175.52(14) ?
C41 B2 C51 C52 . . . . -67.56(18) ?
C3 B2 C51 C52 . . . . 62.02(19) ?
C56 C51 C52 F52 . . . . -178.13(13) ?
B2 C51 C52 F52 . . . . -0.1(2) ?
C56 C51 C52 C53 . . . . 0.6(2) ?
B2 C51 C52 C53 . . . . 178.61(15) ?
F52 C52 C53 F53 . . . . -0.1(2) ?
C51 C52 C53 F53 . . . . -178.89(14) ?
F52 C52 C53 C54 . . . . 177.80(14) ?
C51 C52 C53 C54 . . . . -1.0(2) ?
F53 C53 C54 F54 . . . . -1.3(2) ?
C52 C53 C54 F54 . . . . -179.29(14) ?
F53 C53 C54 C55 . . . . 178.49(14) ?
C52 C53 C54 C55 . . . . 0.5(2) ?
F54 C54 C55 F55 . . . . 0.3(2) ?
C53 C54 C55 F55 . . . . -179.48(14) ?
F54 C54 C55 C56 . . . . 179.99(15) ?
C53 C54 C55 C56 . . . . 0.2(2) ?
F55 C55 C56 F56 . . . . -0.9(2) ?
C54 C55 C56 F56 . . . . 179.45(14) ?
F55 C55 C56 C51 . . . . 179.10(15) ?
C54 C55 C56 C51 . . . . -0.6(3) ?
C52 C51 C56 F56 . . . . -179.84(14) ?
B2 C51 C56 F56 . . . . 2.3(3) ?
C52 C51 C56 C55 . . . . 0.2(2) ?
B2 C51 C56 C55 . . . . -177.67(16) ?
