#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:45:41 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263749 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/66/7706629.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_7706629
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            'C55 H52 B2 F20 N O P'
_chemical_formula_weight         1175.56
_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                112.9100(10)
_cell_angle_beta                 99.4230(10)
_cell_angle_gamma                106.4220(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4179(5)
_cell_length_b                   15.1109(6)
_cell_length_c                   17.2639(6)
_cell_measurement_reflns_used    9105
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.6776
_cell_measurement_theta_min      2.4177
_cell_volume                     2721.35(18)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON III Diffractometer'
_diffrn_measurement_method       'phi / omega scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54600
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         2.22
_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.90
_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    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         11528
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0429
_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)+(0.0488P)²+1.2391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1144
_reflns_number_gt                8012
_reflns_number_total             11528
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00459j2.cif
_cod_data_source_block           erk9804
_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               7706629
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 0.3890(2) 0.75756(17) 0.43167(14) 0.0195(5) Uani d . . . 1.0 . .
P P1 0.44559(5) 0.84032(4) 0.63503(3) 0.02241(12) Uani d . . . 1.0 . .
H H1 0.555(2) 0.858(2) 0.6327(17) 0.046(7) Uiso d . . . 1.0 . .
B B2 0.5670(2) 0.66329(17) 0.28579(15) 0.0195(5) Uani d . . . 1.0 . .
C C1 0.41760(18) 0.91871(15) 0.57951(13) 0.0220(4) Uani d . . . 1.0 . .
H H1A 0.334143 0.911826 0.568628 0.026 Uiso calc U . R 1.0 . .
H H1B 0.468532 0.99298 0.617665 0.026 Uiso calc U . R 1.0 . .
O O1 0.44591(12) 0.70076(10) 0.38754(9) 0.0203(3) Uani d . . . 1.0 . .
C C2 0.44500(18) 0.87892(15) 0.49062(13) 0.0215(4) Uani d . . . 1.0 . .
H H2A 0.531747 0.902465 0.503361 0.026 Uiso calc U . R 1.0 . .
H H2B 0.416365 0.911484 0.456169 0.026 Uiso calc U . R 1.0 . .
C C3 0.55985(17) 0.74922(15) 0.37896(13) 0.0191(4) Uani d . . . 1.0 . .
H H3 0.560186 0.811876 0.371841 0.023 Uiso calc U . R 1.0 . .
C C11 0.46711(18) 0.92661(15) 0.75188(13) 0.0204(4) Uani d . . . 1.0 . .
C C12 0.36544(18) 0.92256(15) 0.78151(13) 0.0203(4) Uani d . . . 1.0 . .
C C13 0.37765(18) 1.00590(15) 0.86028(13) 0.0211(4) Uani d . . . 1.0 . .
H H13 0.309911 1.005112 0.879252 0.025 Uiso calc U . R 1.0 . .
C C14 0.48352(18) 1.08988(15) 0.91238(13) 0.0211(4) Uani d . . . 1.0 . .
C C15 0.58293(18) 1.08503(16) 0.88703(13) 0.0220(4) Uani d . . . 1.0 . .
H H15 0.65724 1.139043 0.924302 0.026 Uiso calc U . R 1.0 . .
C C16 0.57935(18) 1.00483(15) 0.80956(13) 0.0211(4) Uani d . . . 1.0 . .
C C17 0.24477(18) 0.82891(16) 0.73522(13) 0.0224(4) Uani d . . . 1.0 . .
C C18 0.16072(19) 0.83974(17) 0.79212(14) 0.0278(5) Uani d . . . 1.0 . .
H H18A 0.141182 0.900309 0.799109 0.042 Uiso calc U . R 1.0 . .
H H18B 0.199479 0.848763 0.850408 0.042 Uiso calc U . R 1.0 . .
H H18C 0.088202 0.776997 0.762911 0.042 Uiso calc U . R 1.0 . .
C C19 0.17763(19) 0.81569(17) 0.64562(14) 0.0271(5) Uani d . . . 1.0 . .
H H19A 0.097615 0.763111 0.624349 0.041 Uiso calc U . R 1.0 . .
H H19B 0.219297 0.793477 0.602657 0.041 Uiso calc U . R 1.0 . .
H H19C 0.173245 0.88206 0.652809 0.041 Uiso calc U . R 1.0 . .
C C20 0.2633(2) 0.72799(16) 0.72287(15) 0.0282(5) Uani d . . . 1.0 . .
H H20A 0.186755 0.669508 0.69492 0.042 Uiso calc U . R 1.0 . .
H H20B 0.300999 0.735159 0.780658 0.042 Uiso calc U . R 1.0 . .
H H20C 0.313954 0.715272 0.685191 0.042 Uiso calc U . R 1.0 . .
C C21 0.48814(19) 1.18087(16) 0.99549(13) 0.0242(4) Uani d . . . 1.0 . .
C C22 0.4072(2) 1.23092(19) 0.96808(15) 0.0386(6) Uani d . . . 1.0 . .
H H22A 0.435642 1.257772 0.928828 0.058 Uiso calc U . R 1.0 . .
H H22B 0.407678 1.288137 1.020907 0.058 Uiso calc U . R 1.0 . .
H H22C 0.326514 1.178772 0.937023 0.058 Uiso calc U . R 1.0 . .
C C23 0.4456(2) 1.14127(17) 1.05868(14) 0.0298(5) Uani d . . . 1.0 . .
H H23A 0.363528 1.091527 1.029749 0.045 Uiso calc U . R 1.0 . .
H H23B 0.45049 1.199945 1.112391 0.045 Uiso calc U . R 1.0 . .
H H23C 0.495443 1.106994 1.074333 0.045 Uiso calc U . R 1.0 . .
C C24 0.6129(2) 1.26456(17) 1.04508(15) 0.0333(5) Uani d . . . 1.0 . .
H H24A 0.66594 1.234134 1.063356 0.05 Uiso calc U . R 1.0 . .
H H24B 0.61139 1.321022 1.097474 0.05 Uiso calc U . R 1.0 . .
H H24C 0.641232 1.292037 1.006135 0.05 Uiso calc U . R 1.0 . .
C C25 0.70012(18) 1.00459(17) 0.79556(13) 0.0239(4) Uani d . . . 1.0 . .
C C26 0.80427(19) 1.08311(18) 0.88055(14) 0.0301(5) Uani d . . . 1.0 . .
H H26A 0.790593 1.069732 0.929979 0.045 Uiso calc U . R 1.0 . .
H H26B 0.810504 1.153942 0.893823 0.045 Uiso calc U . R 1.0 . .
H H26C 0.877733 1.075454 0.871723 0.045 Uiso calc U . R 1.0 . .
C C27 0.7252(2) 1.03757(18) 0.72399(14) 0.0291(5) Uani d . . . 1.0 . .
H H27A 0.802835 1.038364 0.718721 0.044 Uiso calc U . R 1.0 . .
H H27B 0.724393 1.107182 0.740764 0.044 Uiso calc U . R 1.0 . .
H H27C 0.664342 0.98807 0.667121 0.044 Uiso calc U . R 1.0 . .
C C28 0.70828(19) 0.89909(17) 0.77773(14) 0.0266(5) Uani d . . . 1.0 . .
H H28A 0.644691 0.843976 0.724243 0.04 Uiso calc U . R 1.0 . .
H H28B 0.700559 0.885772 0.828156 0.04 Uiso calc U . R 1.0 . .
H H28C 0.784791 0.900295 0.769424 0.04 Uiso calc U . R 1.0 . .
C C31 0.25644(18) 0.69261(15) 0.41966(12) 0.0212(4) Uani d . . . 1.0 . .
C C32 0.16683(19) 0.72958(16) 0.41000(13) 0.0248(4) Uani d . . . 1.0 . .
F F32 0.18995(11) 0.82009(10) 0.40570(9) 0.0335(3) Uani d . . . 1.0 . .
C C33 0.05284(19) 0.67878(19) 0.40520(14) 0.0307(5) Uani d . . . 1.0 . .
F F33 -0.02996(11) 0.71920(12) 0.39878(9) 0.0421(4) Uani d . . . 1.0 . .
C C34 0.02430(19) 0.58597(19) 0.40829(16) 0.0356(6) Uani d . . . 1.0 . .
F F34 -0.08681(12) 0.53501(13) 0.40330(11) 0.0536(4) Uani d . . . 1.0 . .
C C35 0.1088(2) 0.54430(18) 0.41627(16) 0.0335(5) Uani d . . . 1.0 . .
F F35 0.08024(13) 0.45328(11) 0.41876(12) 0.0522(4) Uani d . . . 1.0 . .
C C36 0.22202(18) 0.59810(16) 0.42161(14) 0.0252(4) Uani d . . . 1.0 . .
F F36 0.30212(11) 0.55563(10) 0.43179(9) 0.0334(3) Uani d . . . 1.0 . .
C C41 0.65995(17) 0.78429(15) 0.46119(12) 0.0198(4) Uani d . . . 1.0 . .
C C42 0.66179(18) 0.73416(15) 0.51383(13) 0.0218(4) Uani d . . . 1.0 . .
F F42 0.56743(10) 0.65137(9) 0.49798(8) 0.0251(3) Uani d . . . 1.0 . .
C C43 0.75925(19) 0.76526(17) 0.58393(13) 0.0253(4) Uani d . . . 1.0 . .
F F43 0.75799(11) 0.71111(10) 0.63022(8) 0.0324(3) Uani d . . . 1.0 . .
C C44 0.85800(18) 0.85132(18) 0.60686(13) 0.0275(5) Uani d . . . 1.0 . .
F F44 0.95098(11) 0.88318(11) 0.67682(8) 0.0384(3) Uani d . . . 1.0 . .
C C45 0.85906(18) 0.90568(17) 0.55890(14) 0.0269(5) Uani d . . . 1.0 . .
F F45 0.95305(11) 0.99188(11) 0.58219(9) 0.0383(3) Uani d . . . 1.0 . .
C C46 0.76138(18) 0.87212(16) 0.48816(13) 0.0237(4) Uani d . . . 1.0 . .
F F46 0.76550(11) 0.92990(9) 0.44470(8) 0.0288(3) Uani d . . . 1.0 . .
C C51 0.68669(17) 0.70768(15) 0.26166(12) 0.0203(4) Uani d . . . 1.0 . .
C C52 0.71040(18) 0.80140(16) 0.25735(13) 0.0216(4) Uani d . . . 1.0 . .
F F52 0.63449(10) 0.85070(9) 0.27136(8) 0.0259(3) Uani d . . . 1.0 . .
C C53 0.80645(18) 0.84821(16) 0.23706(13) 0.0244(4) Uani d . . . 1.0 . .
F F53 0.82374(11) 0.93925(10) 0.23516(9) 0.0344(3) Uani d . . . 1.0 . .
C C54 0.88495(18) 0.80082(17) 0.21797(14) 0.0271(5) Uani d . . . 1.0 . .
F F54 0.97905(11) 0.84551(11) 0.19814(9) 0.0394(3) Uani d . . . 1.0 . .
C C55 0.86483(18) 0.70688(17) 0.21790(13) 0.0249(4) Uani d . . . 1.0 . .
F F55 0.94038(11) 0.65928(11) 0.19903(9) 0.0348(3) Uani d . . . 1.0 . .
C C56 0.76580(18) 0.66130(15) 0.23684(13) 0.0218(4) Uani d . . . 1.0 . .
F F56 0.75021(11) 0.56521(9) 0.22866(8) 0.0279(3) Uani d . . . 1.0 . .
C C61 0.45467(17) 0.62707(15) 0.20049(13) 0.0204(4) Uani d . . . 1.0 . .
C C62 0.37445(18) 0.67421(16) 0.19453(13) 0.0232(4) Uani d . . . 1.0 . .
F F62 0.38265(11) 0.76110(9) 0.26389(8) 0.0281(3) Uani d . . . 1.0 . .
C C63 0.2817(2) 0.63747(17) 0.11902(15) 0.0299(5) Uani d . . . 1.0 . .
F F63 0.20628(12) 0.68593(11) 0.11882(9) 0.0403(3) Uani d . . . 1.0 . .
C C64 0.2671(2) 0.55124(18) 0.04377(15) 0.0344(5) Uani d . . . 1.0 . .
F F64 0.17782(13) 0.51530(11) -0.02972(9) 0.0489(4) Uani d . . . 1.0 . .
C C65 0.3458(2) 0.50302(16) 0.04433(14) 0.0289(5) Uani d . . . 1.0 . .
F F65 0.33343(13) 0.41937(10) -0.02901(8) 0.0400(3) Uani d . . . 1.0 . .
C C66 0.43626(19) 0.54147(16) 0.12135(13) 0.0241(4) Uani d . . . 1.0 . .
F F66 0.51046(11) 0.49036(9) 0.11817(8) 0.0284(3) Uani d . . . 1.0 . .
N N71 0.55853(14) 0.56522(12) 0.30471(11) 0.0199(3) Uani d . . . 1.0 . .
C C72 0.65430(18) 0.56245(16) 0.35312(13) 0.0222(4) Uani d . . . 1.0 . .
H H72 0.729847 0.614308 0.368959 0.027 Uiso calc U . R 1.0 . .
C C73 0.6450(2) 0.48672(17) 0.37986(15) 0.0275(5) Uani d . . . 1.0 . .
H H73 0.71337 0.486584 0.413786 0.033 Uiso calc U . R 1.0 . .
C C74 0.5356(2) 0.41076(17) 0.35704(15) 0.0300(5) Uani d . . . 1.0 . .
H H74 0.527681 0.357791 0.374866 0.036 Uiso calc U . R 1.0 . .
C C75 0.4383(2) 0.41321(17) 0.30810(15) 0.0295(5) Uani d . . . 1.0 . .
H H75 0.362315 0.361362 0.291133 0.035 Uiso calc U . R 1.0 . .
C C76 0.45189(18) 0.49152(15) 0.28384(14) 0.0239(4) Uani d . . . 1.0 . .
H H76 0.383939 0.493682 0.251347 0.029 Uiso calc U . R 1.0 . .
C C81 0.0380(5) 0.4667(4) 0.1658(3) 0.0674(15) Uani d U P D 0.736(5) A 1
H H81A 0.023316 0.468595 0.109063 0.101 Uiso calc U P R 0.736(5) A 1
H H81B 0.077014 0.537831 0.214124 0.101 Uiso calc U P R 0.736(5) A 1
H H81C -0.03718 0.432457 0.172419 0.101 Uiso calc U P R 0.736(5) A 1
C C82 0.1155(4) 0.4078(4) 0.1687(3) 0.0548(13) Uani d U P D 0.736(5) A 1
H H82A 0.127383 0.404682 0.225532 0.066 Uiso calc U P R 0.736(5) A 1
H H82B 0.193632 0.446915 0.167693 0.066 Uiso calc U P R 0.736(5) A 1
C C83 0.0691(4) 0.2974(3) 0.0937(3) 0.0538(12) Uani d U P D 0.736(5) A 1
H H83A -0.009685 0.25825 0.093632 0.065 Uiso calc U P R 0.736(5) A 1
H H83B 0.059339 0.300165 0.03669 0.065 Uiso calc U P R 0.736(5) A 1
C C84 0.1487(5) 0.2394(5) 0.1000(4) 0.0736(17) Uani d U P D 0.736(5) A 1
H H84A 0.228341 0.279887 0.10241 0.088 Uiso calc U P R 0.736(5) A 1
H H84B 0.155968 0.234238 0.155946 0.088 Uiso calc U P R 0.736(5) A 1
C C85 0.1055(6) 0.1322(5) 0.0245(4) 0.087(2) Uani d U P D 0.736(5) A 1
H H85A 0.031181 0.08883 0.025983 0.131 Uiso calc U P R 0.736(5) A 1
H H85B 0.164619 0.101721 0.029663 0.131 Uiso calc U P R 0.736(5) A 1
H H85C 0.092485 0.135933 -0.031483 0.131 Uiso calc U P R 0.736(5) A 1
C C81A -0.0454(12) 0.4244(9) 0.1771(8) 0.049(3) Uani d U P D 0.264(5) A 2
H H81D -0.04959 0.403127 0.223698 0.074 Uiso calc U P R 0.264(5) A 2
H H81E -0.124027 0.417718 0.147856 0.074 Uiso calc U P R 0.264(5) A 2
H H81F 0.009431 0.496917 0.203144 0.074 Uiso calc U P R 0.264(5) A 2
C C82A -0.0026(11) 0.3562(11) 0.1103(9) 0.075(4) Uani d U P D 0.264(5) A 2
H H82C -0.053041 0.282886 0.090711 0.089 Uiso calc U P R 0.264(5) A 2
H H82D -0.014669 0.368973 0.058119 0.089 Uiso calc U P R 0.264(5) A 2
C C83A 0.1235(12) 0.3692(12) 0.1399(10) 0.057(4) Uani d U P D 0.264(5) A 2
H H83C 0.137901 0.361363 0.194603 0.069 Uiso calc U P R 0.264(5) A 2
H H83D 0.174929 0.440555 0.154657 0.069 Uiso calc U P R 0.264(5) A 2
C C84A 0.1584(17) 0.2924(12) 0.0719(12) 0.104(6) Uani d U P D 0.264(5) A 2
H H84C 0.130889 0.290928 0.014028 0.125 Uiso calc U P R 0.264(5) A 2
H H84D 0.24557 0.316833 0.089453 0.125 Uiso calc U P R 0.264(5) A 2
C C85A 0.109(2) 0.1847(14) 0.0615(16) 0.102(7) Uani d U P D 0.264(5) A 2
H H85D 0.165298 0.175241 0.101217 0.153 Uiso calc U P R 0.264(5) A 2
H H85E 0.0933 0.134337 0.000188 0.153 Uiso calc U P R 0.264(5) A 2
H H85F 0.034639 0.173733 0.076297 0.153 Uiso calc U P R 0.264(5) A 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
O1 B1 C2 . . 124.46(19) ?
O1 B1 C31 . . 114.97(18) ?
C2 B1 C31 . . 120.58(17) ?
C11 P1 C1 . . 102.27(9) ?
C11 P1 H1 . . 102.5(11) ?
C1 P1 H1 . . 94.9(11) ?
N71 B2 C61 . . 108.83(16) ?
N71 B2 C51 . . 113.46(16) ?
C61 B2 C51 . . 106.74(16) ?
N71 B2 C3 . . 102.74(15) ?
C61 B2 C3 . . 112.10(16) ?
C51 B2 C3 . . 113.01(16) ?
C2 C1 P1 . . 108.57(13) ?
C2 C1 H1A . . 110.0 ?
P1 C1 H1A . . 110.0 ?
C2 C1 H1B . . 110.0 ?
P1 C1 H1B . . 110.0 ?
H1A C1 H1B . . 108.4 ?
B1 O1 C3 . . 121.92(16) ?
C1 C2 B1 . . 115.11(17) ?
C1 C2 H2A . . 108.5 ?
B1 C2 H2A . . 108.5 ?
C1 C2 H2B . . 108.5 ?
B1 C2 H2B . . 108.5 ?
H2A C2 H2B . . 107.5 ?
O1 C3 C41 . . 111.02(15) ?
O1 C3 B2 . . 106.08(15) ?
C41 C3 B2 . . 114.88(16) ?
O1 C3 H3 . . 108.2 ?
C41 C3 H3 . . 108.2 ?
B2 C3 H3 . . 108.2 ?
C16 C11 C12 . . 119.32(17) ?
C16 C11 P1 . . 121.64(15) ?
C12 C11 P1 . . 118.60(14) ?
C13 C12 C11 . . 117.69(18) ?
C13 C12 C17 . . 117.67(17) ?
C11 C12 C17 . . 124.53(17) ?
C14 C13 C12 . . 123.51(19) ?
C14 C13 H13 . . 118.2 ?
C12 C13 H13 . . 118.2 ?
C15 C14 C13 . . 117.01(18) ?
C15 C14 C21 . . 122.69(18) ?
C13 C14 C21 . . 120.26(18) ?
C14 C15 C16 . . 123.34(19) ?
C14 C15 H15 . . 118.3 ?
C16 C15 H15 . . 118.3 ?
C15 C16 C11 . . 118.10(18) ?
C15 C16 C25 . . 116.94(18) ?
C11 C16 C25 . . 124.86(17) ?
C19 C17 C20 . . 109.90(17) ?
C19 C17 C18 . . 106.04(17) ?
C20 C17 C18 . . 105.47(17) ?
C19 C17 C12 . . 113.32(17) ?
C20 C17 C12 . . 109.86(17) ?
C18 C17 C12 . . 111.90(16) ?
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 ?
C14 C21 C23 . . 109.73(17) ?
C14 C21 C24 . . 112.47(18) ?
C23 C21 C24 . . 108.15(17) ?
C14 C21 C22 . . 108.68(17) ?
C23 C21 C22 . . 109.54(19) ?
C24 C21 C22 . . 108.24(19) ?
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 ?
C28 C25 C26 . . 103.87(17) ?
C28 C25 C27 . . 112.95(17) ?
C26 C25 C27 . . 105.34(18) ?
C28 C25 C16 . . 110.45(17) ?
C26 C25 C16 . . 111.52(17) ?
C27 C25 C16 . . 112.29(17) ?
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 . . 114.98(19) ?
C36 C31 B1 . . 123.19(18) ?
C32 C31 B1 . . 121.78(18) ?
F32 C32 C33 . . 116.57(19) ?
F32 C32 C31 . . 120.03(19) ?
C33 C32 C31 . . 123.4(2) ?
F33 C33 C34 . . 119.7(2) ?
F33 C33 C32 . . 121.3(2) ?
C34 C33 C32 . . 119.0(2) ?
F34 C34 C33 . . 119.8(2) ?
F34 C34 C35 . . 119.8(2) ?
C33 C34 C35 . . 120.4(2) ?
F35 C35 C36 . . 121.1(2) ?
F35 C35 C34 . . 120.2(2) ?
C36 C35 C34 . . 118.8(2) ?
F36 C36 C35 . . 116.54(19) ?
F36 C36 C31 . . 119.95(18) ?
C35 C36 C31 . . 123.5(2) ?
C42 C41 C46 . . 114.76(18) ?
C42 C41 C3 . . 125.27(18) ?
C46 C41 C3 . . 119.96(18) ?
F42 C42 C43 . . 116.43(18) ?
F42 C42 C41 . . 121.04(18) ?
C43 C42 C41 . . 122.52(19) ?
F43 C43 C44 . . 119.62(19) ?
F43 C43 C42 . . 120.00(19) ?
C44 C43 C42 . . 120.38(19) ?
F44 C44 C45 . . 120.5(2) ?
F44 C44 C43 . . 120.1(2) ?
C45 C44 C43 . . 119.32(19) ?
F45 C45 C44 . . 120.14(19) ?
F45 C45 C46 . . 120.6(2) ?
C44 C45 C46 . . 119.3(2) ?
F46 C46 C45 . . 116.99(18) ?
F46 C46 C41 . . 119.36(18) ?
C45 C46 C41 . . 123.6(2) ?
C56 C51 C52 . . 112.97(18) ?
C56 C51 B2 . . 129.37(18) ?
C52 C51 B2 . . 117.41(17) ?
F52 C52 C53 . . 115.77(18) ?
F52 C52 C51 . . 119.80(18) ?
C53 C52 C51 . . 124.41(19) ?
F53 C53 C54 . . 119.72(19) ?
F53 C53 C52 . . 120.80(19) ?
C54 C53 C52 . . 119.48(19) ?
F54 C54 C55 . . 120.6(2) ?
F54 C54 C53 . . 120.2(2) ?
C55 C54 C53 . . 119.21(19) ?
F55 C55 C54 . . 120.00(19) ?
F55 C55 C56 . . 120.47(19) ?
C54 C55 C56 . . 119.53(19) ?
F56 C56 C55 . . 114.47(18) ?
F56 C56 C51 . . 121.37(18) ?
C55 C56 C51 . . 124.16(19) ?
C62 C61 C66 . . 113.41(18) ?
C62 C61 B2 . . 127.93(17) ?
C66 C61 B2 . . 118.60(17) ?
F62 C62 C63 . . 114.99(18) ?
F62 C62 C61 . . 121.31(17) ?
C63 C62 C61 . . 123.70(19) ?
F63 C63 C64 . . 119.9(2) ?
F63 C63 C62 . . 120.32(19) ?
C64 C63 C62 . . 119.8(2) ?
F64 C64 C65 . . 120.4(2) ?
F64 C64 C63 . . 120.2(2) ?
C65 C64 C63 . . 119.4(2) ?
F65 C65 C64 . . 120.06(19) ?
F65 C65 C66 . . 121.01(19) ?
C64 C65 C66 . . 118.93(19) ?
F66 C66 C65 . . 116.32(18) ?
F66 C66 C61 . . 119.00(18) ?
C65 C66 C61 . . 124.69(19) ?
C76 N71 C72 . . 118.08(18) ?
C76 N71 B2 . . 119.74(16) ?
C72 N71 B2 . . 121.45(16) ?
N71 C72 C73 . . 121.9(2) ?
N71 C72 H72 . . 119.1 ?
C73 C72 H72 . . 119.1 ?
C72 C73 C74 . . 119.5(2) ?
C72 C73 H73 . . 120.2 ?
C74 C73 H73 . . 120.2 ?
C75 C74 C73 . . 118.9(2) ?
C75 C74 H74 . . 120.6 ?
C73 C74 H74 . . 120.6 ?
C74 C75 C76 . . 119.4(2) ?
C74 C75 H75 . . 120.3 ?
C76 C75 H75 . . 120.3 ?
N71 C76 C75 . . 122.2(2) ?
N71 C76 H76 . . 118.9 ?
C75 C76 H76 . . 118.9 ?
C82 C81 H81A . . 109.5 ?
C82 C81 H81B . . 109.5 ?
H81A C81 H81B . . 109.5 ?
C82 C81 H81C . . 109.5 ?
H81A C81 H81C . . 109.5 ?
H81B C81 H81C . . 109.5 ?
C81 C82 C83 . . 115.2(4) ?
C81 C82 H82A . . 108.5 ?
C83 C82 H82A . . 108.5 ?
C81 C82 H82B . . 108.5 ?
C83 C82 H82B . . 108.5 ?
H82A C82 H82B . . 107.5 ?
C84 C83 C82 . . 113.7(4) ?
C84 C83 H83A . . 108.8 ?
C82 C83 H83A . . 108.8 ?
C84 C83 H83B . . 108.8 ?
C82 C83 H83B . . 108.8 ?
H83A C83 H83B . . 107.7 ?
C85 C84 C83 . . 113.7(4) ?
C85 C84 H84A . . 108.8 ?
C83 C84 H84A . . 108.8 ?
C85 C84 H84B . . 108.8 ?
C83 C84 H84B . . 108.8 ?
H84A C84 H84B . . 107.7 ?
C84 C85 H85A . . 109.5 ?
C84 C85 H85B . . 109.5 ?
H85A C85 H85B . . 109.5 ?
C84 C85 H85C . . 109.5 ?
H85A C85 H85C . . 109.5 ?
H85B C85 H85C . . 109.5 ?
C82A C81A H81D . . 109.5 ?
C82A C81A H81E . . 109.5 ?
H81D C81A H81E . . 109.5 ?
C82A C81A H81F . . 109.5 ?
H81D C81A H81F . . 109.5 ?
H81E C81A H81F . . 109.5 ?
C83A C82A C81A . . 116.8(11) ?
C83A C82A H82C . . 108.1 ?
C81A C82A H82C . . 108.1 ?
C83A C82A H82D . . 108.1 ?
C81A C82A H82D . . 108.1 ?
H82C C82A H82D . . 107.3 ?
C82A C83A C84A . . 114.1(13) ?
C82A C83A H83C . . 108.7 ?
C84A C83A H83C . . 108.7 ?
C82A C83A H83D . . 108.7 ?
C84A C83A H83D . . 108.7 ?
H83C C83A H83D . . 107.6 ?
C85A C84A C83A . . 113.3(16) ?
C85A C84A H84C . . 108.9 ?
C83A C84A H84C . . 108.9 ?
C85A C84A H84D . . 108.9 ?
C83A C84A H84D . . 108.9 ?
H84C C84A H84D . . 107.7 ?
C84A C85A H85D . . 109.5 ?
C84A C85A H85E . . 109.5 ?
H85D C85A H85E . . 109.5 ?
C84A C85A H85F . . 109.5 ?
H85D C85A H85F . . 109.5 ?
H85E C85A H85F . . 109.5 ?
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 O1 . 1.351(3) ?
B1 C2 . 1.574(3) ?
B1 C31 . 1.592(3) ?
P1 C11 . 1.849(2) ?
P1 C1 . 1.858(2) ?
P1 H1 . 1.32(3) ?
B2 N71 . 1.617(3) ?
B2 C61 . 1.637(3) ?
B2 C51 . 1.640(3) ?
B2 C3 . 1.663(3) ?
C1 C2 . 1.549(3) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
O1 C3 . 1.459(2) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C41 . 1.518(3) ?
C3 H3 . 1.0 ?
C11 C16 . 1.424(3) ?
C11 C12 . 1.432(3) ?
C12 C13 . 1.396(3) ?
C12 C17 . 1.554(3) ?
C13 C14 . 1.389(3) ?
C13 H13 . 0.95 ?
C14 C15 . 1.387(3) ?
C14 C21 . 1.531(3) ?
C15 C16 . 1.396(3) ?
C15 H15 . 0.95 ?
C16 C25 . 1.558(3) ?
C17 C19 . 1.540(3) ?
C17 C20 . 1.545(3) ?
C17 C18 . 1.545(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 C23 . 1.532(3) ?
C21 C24 . 1.532(3) ?
C21 C22 . 1.536(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 C28 . 1.538(3) ?
C25 C26 . 1.546(3) ?
C25 C27 . 1.546(3) ?
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 . 1.386(3) ?
C31 C32 . 1.393(3) ?
C32 F32 . 1.350(2) ?
C32 C33 . 1.378(3) ?
C33 F33 . 1.347(2) ?
C33 C34 . 1.371(3) ?
C34 F34 . 1.346(3) ?
C34 C35 . 1.382(3) ?
C35 F35 . 1.340(3) ?
C35 C36 . 1.378(3) ?
C36 F36 . 1.350(2) ?
C41 C42 . 1.392(3) ?
C41 C46 . 1.395(3) ?
C42 F42 . 1.346(2) ?
C42 C43 . 1.381(3) ?
C43 F43 . 1.347(2) ?
C43 C44 . 1.375(3) ?
C44 F44 . 1.342(2) ?
C44 C45 . 1.374(3) ?
C45 F45 . 1.342(2) ?
C45 C46 . 1.380(3) ?
C46 F46 . 1.351(2) ?
C51 C56 . 1.390(3) ?
C51 C52 . 1.397(3) ?
C52 F52 . 1.354(2) ?
C52 C53 . 1.378(3) ?
C53 F53 . 1.346(2) ?
C53 C54 . 1.374(3) ?
C54 F54 . 1.343(2) ?
C54 C55 . 1.370(3) ?
C55 F55 . 1.343(2) ?
C55 C56 . 1.386(3) ?
C56 F56 . 1.356(2) ?
C61 C62 . 1.391(3) ?
C61 C66 . 1.395(3) ?
C62 F62 . 1.352(2) ?
C62 C63 . 1.385(3) ?
C63 F63 . 1.342(2) ?
C63 C64 . 1.375(3) ?
C64 F64 . 1.340(2) ?
C64 C65 . 1.374(3) ?
C65 F65 . 1.344(2) ?
C65 C66 . 1.382(3) ?
C66 F66 . 1.354(2) ?
N71 C76 . 1.349(3) ?
N71 C72 . 1.358(3) ?
C72 C73 . 1.375(3) ?
C72 H72 . 0.95 ?
C73 C74 . 1.382(3) ?
C73 H73 . 0.95 ?
C74 C75 . 1.375(3) ?
C74 H74 . 0.95 ?
C75 C76 . 1.379(3) ?
C75 H75 . 0.95 ?
C76 H76 . 0.95 ?
C81 C82 . 1.491(6) ?
C81 H81A . 0.98 ?
C81 H81B . 0.98 ?
C81 H81C . 0.98 ?
C82 C83 . 1.524(6) ?
C82 H82A . 0.99 ?
C82 H82B . 0.99 ?
C83 C84 . 1.512(6) ?
C83 H83A . 0.99 ?
C83 H83B . 0.99 ?
C84 C85 . 1.499(7) ?
C84 H84A . 0.99 ?
C84 H84B . 0.99 ?
C85 H85A . 0.98 ?
C85 H85B . 0.98 ?
C85 H85C . 0.98 ?
C81A C82A . 1.503(12) ?
C81A H81D . 0.98 ?
C81A H81E . 0.98 ?
C81A H81F . 0.98 ?
C82A C83A . 1.496(12) ?
C82A H82C . 0.99 ?
C82A H82D . 0.99 ?
C83A C84A . 1.517(13) ?
C83A H83C . 0.99 ?
C83A H83D . 0.99 ?
C84A C85A . 1.495(14) ?
C84A H84C . 0.99 ?
C84A H84D . 0.99 ?
C85A H85D . 0.98 ?
C85A H85E . 0.98 ?
C85A H85F . 0.98 ?
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
C11 P1 C1 C2 . . . . 158.48(14) ?
C2 B1 O1 C3 . . . . -10.1(3) ?
C31 B1 O1 C3 . . . . 169.34(16) ?
P1 C1 C2 B1 . . . . 48.0(2) ?
O1 B1 C2 C1 . . . . -137.6(2) ?
C31 B1 C2 C1 . . . . 43.0(3) ?
B1 O1 C3 C41 . . . . 81.9(2) ?
B1 O1 C3 B2 . . . . -152.68(17) ?
N71 B2 C3 O1 . . . . -61.09(18) ?
C61 B2 C3 O1 . . . . 55.6(2) ?
C51 B2 C3 O1 . . . . 176.26(15) ?
N71 B2 C3 C41 . . . . 61.9(2) ?
C61 B2 C3 C41 . . . . 178.62(16) ?
C51 B2 C3 C41 . . . . -60.7(2) ?
C1 P1 C11 C16 . . . . -85.76(17) ?
C1 P1 C11 C12 . . . . 86.60(17) ?
C16 C11 C12 C13 . . . . 10.3(3) ?
P1 C11 C12 C13 . . . . -162.26(15) ?
C16 C11 C12 C17 . . . . -165.78(18) ?
P1 C11 C12 C17 . . . . 21.7(3) ?
C11 C12 C13 C14 . . . . -2.4(3) ?
C17 C12 C13 C14 . . . . 173.96(18) ?
C12 C13 C14 C15 . . . . -5.1(3) ?
C12 C13 C14 C21 . . . . 176.92(18) ?
C13 C14 C15 C16 . . . . 4.9(3) ?
C21 C14 C15 C16 . . . . -177.21(19) ?
C14 C15 C16 C11 . . . . 2.9(3) ?
C14 C15 C16 C25 . . . . -173.73(18) ?
C12 C11 C16 C15 . . . . -10.5(3) ?
P1 C11 C16 C15 . . . . 161.77(15) ?
C12 C11 C16 C25 . . . . 165.77(18) ?
P1 C11 C16 C25 . . . . -21.9(3) ?
C13 C12 C17 C19 . . . . 113.3(2) ?
C11 C12 C17 C19 . . . . -70.6(2) ?
C13 C12 C17 C20 . . . . -123.30(19) ?
C11 C12 C17 C20 . . . . 52.8(2) ?
C13 C12 C17 C18 . . . . -6.5(3) ?
C11 C12 C17 C18 . . . . 169.55(18) ?
C15 C14 C21 C23 . . . . -119.5(2) ?
C13 C14 C21 C23 . . . . 58.3(2) ?
C15 C14 C21 C24 . . . . 0.9(3) ?
C13 C14 C21 C24 . . . . 178.70(19) ?
C15 C14 C21 C22 . . . . 120.7(2) ?
C13 C14 C21 C22 . . . . -61.5(3) ?
C15 C16 C25 C28 . . . . 126.19(19) ?
C11 C16 C25 C28 . . . . -50.1(3) ?
C15 C16 C25 C26 . . . . 11.2(3) ?
C11 C16 C25 C26 . . . . -165.11(19) ?
C15 C16 C25 C27 . . . . -106.7(2) ?
C11 C16 C25 C27 . . . . 76.9(3) ?
O1 B1 C31 C36 . . . . 42.8(3) ?
C2 B1 C31 C36 . . . . -137.8(2) ?
O1 B1 C31 C32 . . . . -139.96(19) ?
C2 B1 C31 C32 . . . . 39.5(3) ?
C36 C31 C32 F32 . . . . -178.82(18) ?
B1 C31 C32 F32 . . . . 3.7(3) ?
C36 C31 C32 C33 . . . . 1.8(3) ?
B1 C31 C32 C33 . . . . -175.66(19) ?
F32 C32 C33 F33 . . . . -1.6(3) ?
C31 C32 C33 F33 . . . . 177.78(19) ?
F32 C32 C33 C34 . . . . 179.30(19) ?
C31 C32 C33 C34 . . . . -1.3(3) ?
F33 C33 C34 F34 . . . . 1.2(3) ?
C32 C33 C34 F34 . . . . -179.7(2) ?
F33 C33 C34 C35 . . . . -179.0(2) ?
C32 C33 C34 C35 . . . . 0.1(3) ?
F34 C34 C35 F35 . . . . 0.2(4) ?
C33 C34 C35 F35 . . . . -179.6(2) ?
F34 C34 C35 C36 . . . . -179.8(2) ?
C33 C34 C35 C36 . . . . 0.4(4) ?
F35 C35 C36 F36 . . . . -1.7(3) ?
C34 C35 C36 F36 . . . . 178.2(2) ?
F35 C35 C36 C31 . . . . -179.8(2) ?
C34 C35 C36 C31 . . . . 0.2(4) ?
C32 C31 C36 F36 . . . . -179.22(18) ?
B1 C31 C36 F36 . . . . -1.8(3) ?
C32 C31 C36 C35 . . . . -1.2(3) ?
B1 C31 C36 C35 . . . . 176.2(2) ?
O1 C3 C41 C42 . . . . 33.4(3) ?
B2 C3 C41 C42 . . . . -86.9(2) ?
O1 C3 C41 C46 . . . . -147.99(17) ?
B2 C3 C41 C46 . . . . 91.7(2) ?
C46 C41 C42 F42 . . . . 176.72(17) ?
C3 C41 C42 F42 . . . . -4.6(3) ?
C46 C41 C42 C43 . . . . -3.8(3) ?
C3 C41 C42 C43 . . . . 174.85(18) ?
F42 C42 C43 F43 . . . . 2.4(3) ?
C41 C42 C43 F43 . . . . -177.08(18) ?
F42 C42 C43 C44 . . . . -177.66(18) ?
C41 C42 C43 C44 . . . . 2.8(3) ?
F43 C43 C44 F44 . . . . -2.3(3) ?
C42 C43 C44 F44 . . . . 177.82(18) ?
F43 C43 C44 C45 . . . . 179.46(19) ?
C42 C43 C44 C45 . . . . -0.5(3) ?
F44 C44 C45 F45 . . . . -0.6(3) ?
C43 C44 C45 F45 . . . . 177.71(19) ?
F44 C44 C45 C46 . . . . -178.90(18) ?
C43 C44 C45 C46 . . . . -0.6(3) ?
F45 C45 C46 F46 . . . . -0.2(3) ?
C44 C45 C46 F46 . . . . 178.18(18) ?
F45 C45 C46 C41 . . . . -178.90(19) ?
C44 C45 C46 C41 . . . . -0.6(3) ?
C42 C41 C46 F46 . . . . -176.03(17) ?
C3 C41 C46 F46 . . . . 5.2(3) ?
C42 C41 C46 C45 . . . . 2.7(3) ?
C3 C41 C46 C45 . . . . -176.04(19) ?
N71 B2 C51 C56 . . . . 15.5(3) ?
C61 B2 C51 C56 . . . . -104.3(2) ?
C3 B2 C51 C56 . . . . 132.0(2) ?
N71 B2 C51 C52 . . . . -170.63(17) ?
C61 B2 C51 C52 . . . . 69.5(2) ?
C3 B2 C51 C52 . . . . -54.2(2) ?
C56 C51 C52 F52 . . . . 173.70(17) ?
B2 C51 C52 F52 . . . . -1.1(3) ?
C56 C51 C52 C53 . . . . -4.5(3) ?
B2 C51 C52 C53 . . . . -179.32(18) ?
F52 C52 C53 F53 . . . . 2.5(3) ?
C51 C52 C53 F53 . . . . -179.30(18) ?
F52 C52 C53 C54 . . . . -177.09(18) ?
C51 C52 C53 C54 . . . . 1.2(3) ?
F53 C53 C54 F54 . . . . 0.5(3) ?
C52 C53 C54 F54 . . . . -179.94(18) ?
F53 C53 C54 C55 . . . . -178.35(18) ?
C52 C53 C54 C55 . . . . 1.2(3) ?
F54 C54 C55 F55 . . . . 0.9(3) ?
C53 C54 C55 F55 . . . . 179.73(18) ?
F54 C54 C55 C56 . . . . -178.70(18) ?
C53 C54 C55 C56 . . . . 0.1(3) ?
F55 C55 C56 F56 . . . . -4.1(3) ?
C54 C55 C56 F56 . . . . 175.47(18) ?
F55 C55 C56 C51 . . . . 176.38(18) ?
C54 C55 C56 C51 . . . . -4.0(3) ?
C52 C51 C56 F56 . . . . -173.57(17) ?
B2 C51 C56 F56 . . . . 0.5(3) ?
C52 C51 C56 C55 . . . . 5.9(3) ?
B2 C51 C56 C55 . . . . 179.99(19) ?
N71 B2 C61 C62 . . . . 128.0(2) ?
C51 B2 C61 C62 . . . . -109.2(2) ?
C3 B2 C61 C62 . . . . 15.0(3) ?
N71 B2 C61 C66 . . . . -55.0(2) ?
C51 B2 C61 C66 . . . . 67.8(2) ?
C3 B2 C61 C66 . . . . -167.99(18) ?
C66 C61 C62 F62 . . . . -176.94(18) ?
B2 C61 C62 F62 . . . . 0.2(3) ?
C66 C61 C62 C63 . . . . 2.9(3) ?
B2 C61 C62 C63 . . . . -180.0(2) ?
F62 C62 C63 F63 . . . . -1.5(3) ?
C61 C62 C63 F63 . . . . 178.6(2) ?
F62 C62 C63 C64 . . . . 178.2(2) ?
C61 C62 C63 C64 . . . . -1.7(4) ?
F63 C63 C64 F64 . . . . -0.1(4) ?
C62 C63 C64 F64 . . . . -179.8(2) ?
F63 C63 C64 C65 . . . . 179.1(2) ?
C62 C63 C64 C65 . . . . -0.5(4) ?
F64 C64 C65 F65 . . . . 0.0(4) ?
C63 C64 C65 F65 . . . . -179.3(2) ?
F64 C64 C65 C66 . . . . -179.5(2) ?
C63 C64 C65 C66 . . . . 1.3(4) ?
F65 C65 C66 F66 . . . . 0.1(3) ?
C64 C65 C66 F66 . . . . 179.5(2) ?
F65 C65 C66 C61 . . . . -179.3(2) ?
C64 C65 C66 C61 . . . . 0.1(4) ?
C62 C61 C66 F66 . . . . 178.49(18) ?
B2 C61 C66 F66 . . . . 1.1(3) ?
C62 C61 C66 C65 . . . . -2.1(3) ?
B2 C61 C66 C65 . . . . -179.6(2) ?
C61 B2 N71 C76 . . . . -29.5(2) ?
C51 B2 N71 C76 . . . . -148.20(17) ?
C3 B2 N71 C76 . . . . 89.5(2) ?
C61 B2 N71 C72 . . . . 160.49(16) ?
C51 B2 N71 C72 . . . . 41.8(2) ?
C3 B2 N71 C72 . . . . -80.5(2) ?
C76 N71 C72 C73 . . . . 0.8(3) ?
B2 N71 C72 C73 . . . . 170.90(18) ?
N71 C72 C73 C74 . . . . 0.1(3) ?
C72 C73 C74 C75 . . . . -0.2(3) ?
C73 C74 C75 C76 . . . . -0.7(3) ?
C72 N71 C76 C75 . . . . -1.7(3) ?
B2 N71 C76 C75 . . . . -171.96(18) ?
C74 C75 C76 N71 . . . . 1.6(3) ?
C81 C82 C83 C84 . . . . -178.6(5) ?
C82 C83 C84 C85 . . . . -177.8(6) ?
C81A C82A C83A C84A . . . . 175.6(13) ?
C82A C83A C84A C85A . . . . -73.(2) ?
