#------------------------------------------------------------------------------
#$Date: 2021-04-05 16:45:41 +0200 (lun 05 de abr de 2021) $
#$Revision: 263749 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/66/7706626.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_7706626
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            'C65 H68 B2 F20 O2 P2'
_chemical_formula_weight         1344.75
_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                109.926(2)
_cell_angle_beta                 104.169(2)
_cell_angle_gamma                91.101(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4236(5)
_cell_length_b                   18.8115(9)
_cell_length_c                   19.7580(8)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.4324
_cell_measurement_theta_min      2.2757
_cell_volume                     3845.7(3)
_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  0.1093
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            142399
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.19
_diffrn_source                   'Mo Ims'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.93
_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    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.114
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         14076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0425
_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)+(0.0615P)²+1.0474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                10118
_reflns_number_total             14076
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00459j2.cif
_cod_data_source_block           erk9863
_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               7706626
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 0.2726(2) 0.44061(14) 0.68230(13) 0.0190(5) Uani d . . . 1 . .
B B2 0.4672(2) 0.23398(14) 0.64663(13) 0.0190(5) Uani d . . . 1 . .
O O1 0.35450(12) 0.37238(8) 0.67744(8) 0.0187(3) Uani d . . . 1 . .
O O2 0.50039(12) 0.30799(8) 0.71640(8) 0.0179(3) Uani d . . . 1 . .
P P1 0.48624(5) 0.43421(3) 0.82536(3) 0.01798(12) Uani d . . . 1 . .
P P2 0.50087(5) 0.21431(3) 0.43252(3) 0.01946(13) Uani d . . . 1 . .
H H01 0.6155(19) 0.2503(13) 0.4614(12) 0.021(6) Uiso d . . . 1 . .
H H02 0.438(2) 0.2695(13) 0.4279(13) 0.026(6) Uiso d . . . 1 . .
C C1 0.42793(19) 0.51915(12) 0.81040(12) 0.0204(5) Uani d . . . 1 . .
H H1A 0.436875 0.560926 0.858829 0.024 Uiso calc U . R 1 . .
H H1B 0.472848 0.536502 0.780876 0.024 Uiso calc U . R 1 . .
C C2 0.29281(18) 0.49612(12) 0.76761(12) 0.0202(4) Uani d . . . 1 . .
H H2A 0.253138 0.54261 0.768382 0.024 Uiso calc U . R 1 . .
H H2B 0.253013 0.47029 0.793533 0.024 Uiso calc U . R 1 . .
C C5 0.44468(18) 0.36738(12) 0.72836(11) 0.0177(4) Uani d . . . 1 . .
C C3 0.46801(19) 0.18379(12) 0.50380(11) 0.0199(4) Uani d . . . 1 . .
H H3A 0.384781 0.156906 0.486035 0.024 Uiso calc U . R 1 . .
H H3B 0.52592 0.148257 0.515068 0.024 Uiso calc U . R 1 . .
C C4 0.47907(19) 0.25401(12) 0.57458(11) 0.0182(4) Uani d . . . 1 . .
H H4A 0.41502 0.286283 0.563606 0.022 Uiso calc U . R 1 . .
H H4B 0.558668 0.284049 0.587415 0.022 Uiso calc U . R 1 . .
C C11 0.65006(18) 0.46311(12) 0.86998(11) 0.0186(4) Uani d . . . 1 . .
C C12 0.68376(18) 0.45773(12) 0.94283(11) 0.0191(4) Uani d . . . 1 . .
C C13 0.76663(19) 0.51487(12) 0.99970(12) 0.0213(5) Uani d . . . 1 . .
H H13 0.785853 0.512804 1.048519 0.026 Uiso calc U . R 1 . .
C C14 0.82287(19) 0.57483(12) 0.98910(12) 0.0214(5) Uani d . . . 1 . .
C C15 0.80545(19) 0.57024(13) 0.91547(12) 0.0214(5) Uani d . . . 1 . .
H H15 0.852177 0.606242 0.905881 0.026 Uiso calc U . R 1 . .
C C16 0.72283(19) 0.51545(12) 0.85479(12) 0.0196(4) Uani d . . . 1 . .
C C17 0.6381(2) 0.38927(13) 0.96105(12) 0.0213(5) Uani d . . . 1 . .
C C18 0.7305(2) 0.38113(14) 1.02879(12) 0.0264(5) Uani d . . . 1 . .
H H18A 0.711293 0.331758 1.032371 0.04 Uiso calc U . R 1 . .
H H18B 0.726247 0.422011 1.074563 0.04 Uiso calc U . R 1 . .
H H18C 0.812614 0.384471 1.022443 0.04 Uiso calc U . R 1 . .
C C19 0.5160(2) 0.39813(14) 0.98163(13) 0.0258(5) Uani d . . . 1 . .
H H19A 0.451056 0.394874 0.937461 0.039 Uiso calc U . R 1 . .
H H19B 0.521038 0.447658 1.02112 0.039 Uiso calc U . R 1 . .
H H19C 0.498255 0.357492 0.999402 0.039 Uiso calc U . R 1 . .
C C20 0.6286(2) 0.31464(13) 0.89541(12) 0.0281(5) Uani d . . . 1 . .
H H20A 0.707742 0.308152 0.884536 0.042 Uiso calc U . R 1 . .
H H20B 0.568138 0.316134 0.851279 0.042 Uiso calc U . R 1 . .
H H20C 0.603771 0.271918 0.908435 0.042 Uiso calc U . R 1 . .
C C21 0.9028(2) 0.64060(13) 1.05623(12) 0.0253(5) Uani d . . . 1 . .
C C22 0.8221(2) 0.68225(14) 1.10581(13) 0.0322(6) Uani d . . . 1 . .
H H22A 0.783024 0.646192 1.121713 0.048 Uiso calc U . R 1 . .
H H22B 0.759668 0.703907 1.077403 0.048 Uiso calc U . R 1 . .
H H22C 0.872198 0.723173 1.149866 0.048 Uiso calc U . R 1 . .
C C23 1.0031(2) 0.60861(15) 1.10161(14) 0.0347(6) Uani d . . . 1 . .
H H23A 1.054162 0.650608 1.144147 0.052 Uiso calc U . R 1 . .
H H23B 1.053139 0.580871 1.069685 0.052 Uiso calc U . R 1 . .
H H23C 0.965878 0.573984 1.119889 0.052 Uiso calc U . R 1 . .
C C24 0.9629(2) 0.69849(14) 1.03254(13) 0.0306(5) Uani d . . . 1 . .
H H24A 1.011903 0.739382 1.077075 0.046 Uiso calc U . R 1 . .
H H24B 0.89995 0.719979 1.004282 0.046 Uiso calc U . R 1 . .
H H24C 1.01517 0.673106 1.001137 0.046 Uiso calc U . R 1 . .
C C25 0.73082(19) 0.51474(12) 0.77713(12) 0.0204(5) Uani d . . . 1 . .
C C26 0.8621(2) 0.49956(14) 0.77294(13) 0.0259(5) Uani d . . . 1 . .
H H26A 0.877403 0.449934 0.777098 0.039 Uiso calc U . R 1 . .
H H26B 0.919818 0.539455 0.813977 0.039 Uiso calc U . R 1 . .
H H26C 0.871999 0.499671 0.7251 0.039 Uiso calc U . R 1 . .
C C27 0.7080(2) 0.59236(13) 0.76845(12) 0.0254(5) Uani d . . . 1 . .
H H27A 0.71569 0.59035 0.719533 0.038 Uiso calc U . R 1 . .
H H27B 0.767765 0.632356 0.807926 0.038 Uiso calc U . R 1 . .
H H27C 0.625948 0.603561 0.772404 0.038 Uiso calc U . R 1 . .
C C28 0.6480(2) 0.45233(13) 0.70918(12) 0.0237(5) Uani d . . . 1 . .
H H28A 0.563328 0.46305 0.704577 0.035 Uiso calc U . R 1 . .
H H28B 0.656878 0.40304 0.715389 0.035 Uiso calc U . R 1 . .
H H28C 0.670532 0.450907 0.664006 0.035 Uiso calc U . R 1 . .
C C31 0.48212(19) 0.14572(12) 0.34032(11) 0.0198(4) Uani d . . . 1 . .
C C32 0.5810(2) 0.10401(13) 0.32253(12) 0.0238(5) Uani d . . . 1 . .
C C33 0.5575(2) 0.04521(14) 0.25290(13) 0.0288(5) Uani d . . . 1 . .
H H33 0.622341 0.017391 0.240091 0.035 Uiso calc U . R 1 . .
C C34 0.4439(2) 0.02565(13) 0.20165(12) 0.0285(5) Uani d . . . 1 . .
C C35 0.3513(2) 0.06832(13) 0.22006(12) 0.0264(5) Uani d . . . 1 . .
H H35 0.273961 0.055791 0.184692 0.032 Uiso calc U . R 1 . .
C C36 0.3648(2) 0.12846(12) 0.28727(12) 0.0226(5) Uani d . . . 1 . .
C C37 0.7138(2) 0.11912(13) 0.37361(13) 0.0277(5) Uani d . . . 1 . .
C C38 0.7764(2) 0.19625(15) 0.38210(14) 0.0325(6) Uani d . . . 1 . .
H H38A 0.857667 0.205788 0.416731 0.049 Uiso calc U . R 1 . .
H H38B 0.72803 0.236929 0.401704 0.049 Uiso calc U . R 1 . .
H H38C 0.783404 0.195034 0.333269 0.049 Uiso calc U . R 1 . .
C C39 0.7185(2) 0.11264(14) 0.45017(13) 0.0290(5) Uani d . . . 1 . .
H H39A 0.663379 0.068472 0.442838 0.043 Uiso calc U . R 1 . .
H H39B 0.69339 0.158907 0.482048 0.043 Uiso calc U . R 1 . .
H H39C 0.801532 0.106437 0.474129 0.043 Uiso calc U . R 1 . .
C C40 0.7933(2) 0.05844(16) 0.33938(16) 0.0423(7) Uani d . . . 1 . .
H H40A 0.875946 0.069623 0.37249 0.063 Uiso calc U . R 1 . .
H H40B 0.795529 0.05933 0.290412 0.063 Uiso calc U . R 1 . .
H H40C 0.758591 0.007978 0.333585 0.063 Uiso calc U . R 1 . .
C C41 0.4178(3) -0.04125(15) 0.12614(13) 0.0375(6) Uani d . . . 1 . .
C C42 0.5316(3) -0.07891(18) 0.11369(15) 0.0534(8) Uani d . . . 1 . .
H H42A 0.591054 -0.042128 0.111392 0.08 Uiso calc U . R 1 . .
H H42B 0.510208 -0.12261 0.066621 0.08 Uiso calc U . R 1 . .
H H42C 0.566706 -0.096187 0.15507 0.08 Uiso calc U . R 1 . .
C C43 0.3225(3) -0.10085(16) 0.12468(16) 0.0519(8) Uani d . . . 1 . .
H H43A 0.354646 -0.120324 0.164873 0.078 Uiso calc U . R 1 . .
H H43B 0.303457 -0.142917 0.076414 0.078 Uiso calc U . R 1 . .
H H43C 0.24845 -0.077351 0.131831 0.078 Uiso calc U . R 1 . .
C C44 0.3683(3) -0.01141(17) 0.06220(14) 0.0495(8) Uani d . . . 1 . .
H H44A 0.293275 0.011318 0.068104 0.074 Uiso calc U . R 1 . .
H H44B 0.351391 -0.053678 0.014159 0.074 Uiso calc U . R 1 . .
H H44C 0.428859 0.027111 0.063684 0.074 Uiso calc U . R 1 . .
C C45 0.2534(2) 0.17382(13) 0.29653(12) 0.0243(5) Uani d . . . 1 . .
C C46 0.1388(2) 0.13497(15) 0.23113(14) 0.0337(6) Uani d . . . 1 . .
H H46A 0.070254 0.164336 0.239042 0.051 Uiso calc U . R 1 . .
H H46B 0.119139 0.08322 0.229104 0.051 Uiso calc U . R 1 . .
H H46C 0.154649 0.132832 0.183961 0.051 Uiso calc U . R 1 . .
C C47 0.2790(2) 0.25327(13) 0.29361(13) 0.0282(5) Uani d . . . 1 . .
H H47A 0.210668 0.282547 0.302354 0.042 Uiso calc U . R 1 . .
H H47B 0.289298 0.247958 0.244366 0.042 Uiso calc U . R 1 . .
H H47C 0.353374 0.279862 0.332239 0.042 Uiso calc U . R 1 . .
C C48 0.2140(2) 0.17912(14) 0.36741(13) 0.0282(5) Uani d . . . 1 . .
H H48A 0.272082 0.215576 0.411448 0.042 Uiso calc U . R 1 . .
H H48B 0.212114 0.128965 0.372192 0.042 Uiso calc U . R 1 . .
H H48C 0.132941 0.196174 0.363554 0.042 Uiso calc U . R 1 . .
C C51 0.31238(18) 0.48058(12) 0.62768(12) 0.0200(5) Uani d . . . 1 . .
C C52 0.34966(19) 0.55729(12) 0.64693(12) 0.0211(5) Uani d . . . 1 . .
C C53 0.3814(2) 0.58844(13) 0.59945(13) 0.0247(5) Uani d . . . 1 . .
C C54 0.3768(2) 0.54342(14) 0.52759(13) 0.0258(5) Uani d . . . 1 . .
C C55 0.3386(2) 0.46700(14) 0.50431(12) 0.0261(5) Uani d . . . 1 . .
C C56 0.3078(2) 0.43770(13) 0.55360(12) 0.0226(5) Uani d . . . 1 . .
C C61 0.13330(19) 0.39857(12) 0.64842(12) 0.0207(5) Uani d . . . 1 . .
C C62 0.09411(19) 0.34682(13) 0.67703(12) 0.0234(5) Uani d . . . 1 . .
C C63 -0.0223(2) 0.31157(13) 0.65590(13) 0.0272(5) Uani d . . . 1 . .
C C64 -0.1086(2) 0.32727(14) 0.60201(14) 0.0310(6) Uani d . . . 1 . .
C C65 -0.0762(2) 0.37756(15) 0.57171(13) 0.0325(6) Uani d . . . 1 . .
C C66 0.0415(2) 0.41235(14) 0.59540(13) 0.0272(5) Uani d . . . 1 . .
C C71 0.57258(19) 0.17926(12) 0.66453(11) 0.0187(4) Uani d . . . 1 . .
C C72 0.68983(19) 0.20569(12) 0.71121(11) 0.0190(4) Uani d . . . 1 . .
C C73 0.77568(19) 0.15845(13) 0.72742(12) 0.0218(5) Uani d . . . 1 . .
C C74 0.74867(19) 0.08081(13) 0.69342(12) 0.0228(5) Uani d . . . 1 . .
C C75 0.6364(2) 0.05169(12) 0.64407(12) 0.0219(5) Uani d . . . 1 . .
C C76 0.55239(19) 0.10070(12) 0.63153(12) 0.0204(5) Uani d . . . 1 . .
C C81 0.33373(19) 0.19807(12) 0.64506(12) 0.0204(5) Uani d . . . 1 . .
C C82 0.2259(2) 0.18736(13) 0.59041(12) 0.0239(5) Uani d . . . 1 . .
C C83 0.1166(2) 0.15534(14) 0.59180(13) 0.0293(5) Uani d . . . 1 . .
C C84 0.1097(2) 0.13464(14) 0.65066(15) 0.0312(6) Uani d . . . 1 . .
C C85 0.2134(2) 0.14633(13) 0.70800(13) 0.0277(5) Uani d . . . 1 . .
C C86 0.3208(2) 0.17660(13) 0.70391(12) 0.0235(5) Uani d . . . 1 . .
F F52 0.35489(12) 0.60844(7) 0.71538(7) 0.0269(3) Uani d . . . 1 . .
F F53 0.41698(12) 0.66397(8) 0.62313(8) 0.0324(3) Uani d . . . 1 . .
F F54 0.40608(12) 0.57379(9) 0.48042(8) 0.0350(3) Uani d . . . 1 . .
F F55 0.33147(13) 0.42119(8) 0.43328(7) 0.0357(3) Uani d . . . 1 . .
F F56 0.26712(12) 0.36257(7) 0.52579(7) 0.0279(3) Uani d . . . 1 . .
F F62 0.17455(11) 0.32916(8) 0.73062(7) 0.0276(3) Uani d . . . 1 . .
F F63 -0.05279(12) 0.26209(8) 0.68593(9) 0.0390(4) Uani d . . . 1 . .
F F64 -0.22359(12) 0.29376(9) 0.58002(9) 0.0444(4) Uani d . . . 1 . .
F F65 -0.16037(13) 0.39251(10) 0.51845(9) 0.0505(4) Uani d . . . 1 . .
F F66 0.06338(12) 0.46273(9) 0.56352(8) 0.0407(4) Uani d . . . 1 . .
F F72 0.72711(11) 0.28101(7) 0.74420(7) 0.0233(3) Uani d . . . 1 . .
F F73 0.88447(11) 0.18777(8) 0.77637(7) 0.0295(3) Uani d . . . 1 . .
F F74 0.83067(12) 0.03390(8) 0.70831(8) 0.0321(3) Uani d . . . 1 . .
F F75 0.60974(12) -0.02445(7) 0.60814(7) 0.0296(3) Uani d . . . 1 . .
F F76 0.44296(11) 0.06649(7) 0.58205(7) 0.0250(3) Uani d . . . 1 . .
F F82 0.22115(11) 0.20794(8) 0.53030(7) 0.0324(3) Uani d . . . 1 . .
F F83 0.01547(12) 0.14637(10) 0.53525(8) 0.0451(4) Uani d . . . 1 . .
F F84 0.00443(13) 0.10259(9) 0.65218(9) 0.0443(4) Uani d . . . 1 . .
F F85 0.20859(13) 0.12675(8) 0.76723(8) 0.0387(4) Uani d . . . 1 . .
F F86 0.41895(12) 0.18523(8) 0.76194(7) 0.0299(3) Uani d . . . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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 . . 110.78(16) ?
O1 B1 C61 . . 104.15(17) ?
C2 B1 C61 . . 109.97(18) ?
O1 B1 C51 . . 103.87(16) ?
C2 B1 C51 . . 114.91(18) ?
C61 B1 C51 . . 112.47(17) ?
O2 B2 C4 . . 108.72(17) ?
O2 B2 C81 . . 105.14(17) ?
C4 B2 C81 . . 118.05(17) ?
O2 B2 C71 . . 104.45(16) ?
C4 B2 C71 . . 108.97(17) ?
C81 B2 C71 . . 110.58(17) ?
C5 O1 B1 . . 127.58(16) ?
C5 O2 B2 . . 127.54(16) ?
C1 P1 C5 . . 99.55(9) ?
C1 P1 C11 . . 104.32(10) ?
C5 P1 C11 . . 116.27(9) ?
C31 P2 C3 . . 119.32(10) ?
C31 P2 H01 . . 111.0(9) ?
C3 P2 H01 . . 105.9(9) ?
C31 P2 H02 . . 109.0(10) ?
C3 P2 H02 . . 108.4(10) ?
H01 P2 H02 . . 101.8(14) ?
C2 C1 P1 . . 106.38(14) ?
C2 C1 H1A . . 110.5 ?
P1 C1 H1A . . 110.5 ?
C2 C1 H1B . . 110.5 ?
P1 C1 H1B . . 110.5 ?
H1A C1 H1B . . 108.6 ?
C1 C2 B1 . . 112.96(17) ?
C1 C2 H2A . . 109.0 ?
B1 C2 H2A . . 109.0 ?
C1 C2 H2B . . 109.0 ?
B1 C2 H2B . . 109.0 ?
H2A C2 H2B . . 107.8 ?
O2 C5 O1 . . 120.25(19) ?
O2 C5 P1 . . 115.27(14) ?
O1 C5 P1 . . 123.70(15) ?
C4 C3 P2 . . 108.91(14) ?
C4 C3 H3A . . 109.9 ?
P2 C3 H3A . . 109.9 ?
C4 C3 H3B . . 109.9 ?
P2 C3 H3B . . 109.9 ?
H3A C3 H3B . . 108.3 ?
C3 C4 B2 . . 114.10(17) ?
C3 C4 H4A . . 108.7 ?
B2 C4 H4A . . 108.7 ?
C3 C4 H4B . . 108.7 ?
B2 C4 H4B . . 108.7 ?
H4A C4 H4B . . 107.6 ?
C16 C11 C12 . . 118.39(18) ?
C16 C11 P1 . . 124.70(15) ?
C12 C11 P1 . . 111.15(15) ?
C13 C12 C11 . . 118.08(19) ?
C13 C12 C17 . . 117.96(18) ?
C11 C12 C17 . . 123.88(18) ?
C14 C13 C12 . . 123.6(2) ?
C14 C13 H13 . . 118.2 ?
C12 C13 H13 . . 118.2 ?
C13 C14 C15 . . 116.3(2) ?
C13 C14 C21 . . 120.55(19) ?
C15 C14 C21 . . 123.1(2) ?
C14 C15 C16 . . 123.5(2) ?
C14 C15 H15 . . 118.2 ?
C16 C15 H15 . . 118.2 ?
C15 C16 C11 . . 117.85(19) ?
C15 C16 C25 . . 114.34(19) ?
C11 C16 C25 . . 127.54(19) ?
C20 C17 C19 . . 110.07(19) ?
C20 C17 C18 . . 106.30(18) ?
C19 C17 C18 . . 106.20(17) ?
C20 C17 C12 . . 110.21(17) ?
C19 C17 C12 . . 113.46(17) ?
C18 C17 C12 . . 110.29(18) ?
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 . . 112.55(18) ?
C24 C21 C22 . . 108.2(2) ?
C14 C21 C22 . . 108.41(18) ?
C24 C21 C23 . . 108.59(19) ?
C14 C21 C23 . . 109.62(19) ?
C22 C21 C23 . . 109.43(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 C27 . . 108.29(17) ?
C28 C25 C26 . . 105.55(18) ?
C27 C25 C26 . . 108.40(18) ?
C28 C25 C16 . . 116.09(18) ?
C27 C25 C16 . . 111.60(18) ?
C26 C25 C16 . . 106.50(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 ?
C32 C31 C36 . . 120.59(19) ?
C32 C31 P2 . . 119.79(16) ?
C36 C31 P2 . . 119.39(16) ?
C33 C32 C31 . . 117.5(2) ?
C33 C32 C37 . . 116.8(2) ?
C31 C32 C37 . . 125.74(19) ?
C34 C33 C32 . . 123.1(2) ?
C34 C33 H33 . . 118.5 ?
C32 C33 H33 . . 118.5 ?
C35 C34 C33 . . 117.8(2) ?
C35 C34 C41 . . 119.5(2) ?
C33 C34 C41 . . 122.7(2) ?
C34 C35 C36 . . 123.9(2) ?
C34 C35 H35 . . 118.0 ?
C36 C35 H35 . . 118.0 ?
C35 C36 C31 . . 117.1(2) ?
C35 C36 C45 . . 117.07(19) ?
C31 C36 C45 . . 125.78(19) ?
C38 C37 C39 . . 112.0(2) ?
C38 C37 C40 . . 105.8(2) ?
C39 C37 C40 . . 104.5(2) ?
C38 C37 C32 . . 111.08(19) ?
C39 C37 C32 . . 111.77(19) ?
C40 C37 C32 . . 111.4(2) ?
C37 C38 H38A . . 109.5 ?
C37 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C37 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C37 C39 H39A . . 109.5 ?
C37 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C37 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C37 C40 H40A . . 109.5 ?
C37 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C37 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C42 C41 C43 . . 108.9(2) ?
C42 C41 C44 . . 108.2(2) ?
C43 C41 C44 . . 109.6(2) ?
C42 C41 C34 . . 112.2(2) ?
C43 C41 C34 . . 108.8(2) ?
C44 C41 C34 . . 109.2(2) ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C41 C43 H43A . . 109.5 ?
C41 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C41 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C41 C44 H44A . . 109.5 ?
C41 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C41 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
C47 C45 C48 . . 111.41(19) ?
C47 C45 C46 . . 105.55(18) ?
C48 C45 C46 . . 104.45(19) ?
C47 C45 C36 . . 109.87(19) ?
C48 C45 C36 . . 113.64(17) ?
C46 C45 C36 . . 111.51(19) ?
C45 C46 H46A . . 109.5 ?
C45 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C45 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
C45 C47 H47A . . 109.5 ?
C45 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C45 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C45 C48 H48A . . 109.5 ?
C45 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C45 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C52 C51 C56 . . 112.82(19) ?
C52 C51 B1 . . 126.20(19) ?
C56 C51 B1 . . 120.96(19) ?
F52 C52 C53 . . 114.11(19) ?
F52 C52 C51 . . 121.51(19) ?
C53 C52 C51 . . 124.4(2) ?
F53 C53 C54 . . 119.4(2) ?
F53 C53 C52 . . 120.3(2) ?
C54 C53 C52 . . 120.3(2) ?
F54 C54 C53 . . 120.6(2) ?
F54 C54 C55 . . 120.9(2) ?
C53 C54 C55 . . 118.5(2) ?
F55 C55 C54 . . 119.9(2) ?
F55 C55 C56 . . 120.5(2) ?
C54 C55 C56 . . 119.6(2) ?
F56 C56 C55 . . 116.11(19) ?
F56 C56 C51 . . 119.43(19) ?
C55 C56 C51 . . 124.4(2) ?
C66 C61 C62 . . 113.1(2) ?
C66 C61 B1 . . 126.7(2) ?
C62 C61 B1 . . 120.07(18) ?
F62 C62 C63 . . 115.7(2) ?
F62 C62 C61 . . 119.27(19) ?
C63 C62 C61 . . 125.0(2) ?
F63 C63 C62 . . 121.5(2) ?
F63 C63 C64 . . 119.9(2) ?
C62 C63 C64 . . 118.6(2) ?
F64 C64 C65 . . 120.5(2) ?
F64 C64 C63 . . 120.2(2) ?
C65 C64 C63 . . 119.3(2) ?
F65 C65 C64 . . 119.4(2) ?
F65 C65 C66 . . 120.6(2) ?
C64 C65 C66 . . 120.0(2) ?
F66 C66 C65 . . 115.4(2) ?
F66 C66 C61 . . 120.7(2) ?
C65 C66 C61 . . 123.9(2) ?
C76 C71 C72 . . 113.26(19) ?
C76 C71 B2 . . 121.81(18) ?
C72 C71 B2 . . 124.90(19) ?
F72 C72 C73 . . 115.22(18) ?
F72 C72 C71 . . 120.94(18) ?
C73 C72 C71 . . 123.8(2) ?
F73 C73 C74 . . 119.70(18) ?
F73 C73 C72 . . 120.69(19) ?
C74 C73 C72 . . 119.61(19) ?
F74 C74 C75 . . 120.4(2) ?
F74 C74 C73 . . 120.60(19) ?
C75 C74 C73 . . 118.98(19) ?
F75 C75 C74 . . 119.80(19) ?
F75 C75 C76 . . 120.77(19) ?
C74 C75 C76 . . 119.4(2) ?
F76 C76 C75 . . 115.25(19) ?
F76 C76 C71 . . 120.00(18) ?
C75 C76 C71 . . 124.74(19) ?
C82 C81 C86 . . 113.2(2) ?
C82 C81 B2 . . 126.79(19) ?
C86 C81 B2 . . 119.97(19) ?
F82 C82 C81 . . 120.99(19) ?
F82 C82 C83 . . 115.13(19) ?
C81 C82 C83 . . 123.9(2) ?
F83 C83 C84 . . 120.0(2) ?
F83 C83 C82 . . 119.8(2) ?
C84 C83 C82 . . 120.2(2) ?
F84 C84 C83 . . 120.8(2) ?
F84 C84 C85 . . 120.8(2) ?
C83 C84 C85 . . 118.5(2) ?
F85 C85 C86 . . 120.8(2) ?
F85 C85 C84 . . 119.5(2) ?
C86 C85 C84 . . 119.7(2) ?
F86 C86 C85 . . 116.1(2) ?
F86 C86 C81 . . 119.47(19) ?
C85 C86 C81 . . 124.4(2) ?
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 . 1.593(3) ?
B1 C2 . 1.608(3) ?
B1 C61 . 1.636(3) ?
B1 C51 . 1.648(3) ?
B2 O2 . 1.549(3) ?
B2 C4 . 1.626(3) ?
B2 C81 . 1.645(3) ?
B2 C71 . 1.649(3) ?
O1 C5 . 1.282(2) ?
O2 C5 . 1.277(2) ?
P1 C1 . 1.831(2) ?
P1 C5 . 1.835(2) ?
P1 C11 . 1.844(2) ?
P2 C31 . 1.796(2) ?
P2 C3 . 1.804(2) ?
P2 H01 . 1.35(2) ?
P2 H02 . 1.29(2) ?
C1 C2 . 1.540(3) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.538(3) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C11 C16 . 1.429(3) ?
C11 C12 . 1.435(3) ?
C12 C13 . 1.390(3) ?
C12 C17 . 1.563(3) ?
C13 C14 . 1.388(3) ?
C13 H13 . 0.95 ?
C14 C15 . 1.391(3) ?
C14 C21 . 1.539(3) ?
C15 C16 . 1.399(3) ?
C15 H15 . 0.95 ?
C16 C25 . 1.555(3) ?
C17 C20 . 1.533(3) ?
C17 C19 . 1.542(3) ?
C17 C18 . 1.544(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 . 1.534(3) ?
C21 C22 . 1.540(3) ?
C21 C23 . 1.540(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 . 1.529(3) ?
C25 C27 . 1.547(3) ?
C25 C26 . 1.548(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 C32 . 1.433(3) ?
C31 C36 . 1.436(3) ?
C32 C33 . 1.400(3) ?
C32 C37 . 1.562(3) ?
C33 C34 . 1.389(3) ?
C33 H33 . 0.95 ?
C34 C35 . 1.385(3) ?
C34 C41 . 1.545(3) ?
C35 C36 . 1.391(3) ?
C35 H35 . 0.95 ?
C36 C45 . 1.559(3) ?
C37 C38 . 1.543(3) ?
C37 C39 . 1.547(3) ?
C37 C40 . 1.549(3) ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 C42 . 1.525(4) ?
C41 C43 . 1.536(4) ?
C41 C44 . 1.542(3) ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C45 C47 . 1.541(3) ?
C45 C48 . 1.545(3) ?
C45 C46 . 1.552(3) ?
C46 H46A . 0.98 ?
C46 H46B . 0.98 ?
C46 H46C . 0.98 ?
C47 H47A . 0.98 ?
C47 H47B . 0.98 ?
C47 H47C . 0.98 ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C51 C52 . 1.390(3) ?
C51 C56 . 1.397(3) ?
C52 F52 . 1.353(2) ?
C52 C53 . 1.374(3) ?
C53 F53 . 1.354(3) ?
C53 C54 . 1.370(3) ?
C54 F54 . 1.347(2) ?
C54 C55 . 1.377(3) ?
C55 F55 . 1.355(3) ?
C55 C56 . 1.379(3) ?
C56 F56 . 1.355(3) ?
C61 C66 . 1.386(3) ?
C61 C62 . 1.396(3) ?
C62 F62 . 1.360(2) ?
C62 C63 . 1.374(3) ?
C63 F63 . 1.343(3) ?
C63 C64 . 1.380(3) ?
C64 F64 . 1.347(3) ?
C64 C65 . 1.368(4) ?
C65 F65 . 1.352(3) ?
C65 C66 . 1.380(3) ?
C66 F66 . 1.354(3) ?
C71 C76 . 1.385(3) ?
C71 C72 . 1.396(3) ?
C72 F72 . 1.351(2) ?
C72 C73 . 1.388(3) ?
C73 F73 . 1.344(2) ?
C73 C74 . 1.375(3) ?
C74 F74 . 1.348(2) ?
C74 C75 . 1.375(3) ?
C75 F75 . 1.354(2) ?
C75 C76 . 1.381(3) ?
C76 F76 . 1.369(2) ?
C81 C82 . 1.384(3) ?
C81 C86 . 1.392(3) ?
C82 F82 . 1.359(3) ?
C82 C83 . 1.386(3) ?
C83 F83 . 1.357(3) ?
C83 C84 . 1.365(3) ?
C84 F84 . 1.346(3) ?
C84 C85 . 1.378(3) ?
C85 F85 . 1.354(3) ?
C85 C86 . 1.375(3) ?
C86 F86 . 1.354(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
C2 B1 O1 C5 . . . . -15.0(3) ?
C61 B1 O1 C5 . . . . -133.20(19) ?
C51 B1 O1 C5 . . . . 108.9(2) ?
C4 B2 O2 C5 . . . . 63.8(2) ?
C81 B2 O2 C5 . . . . -63.5(2) ?
C71 B2 O2 C5 . . . . -179.99(17) ?
C5 P1 C1 C2 . . . . 55.32(15) ?
C11 P1 C1 C2 . . . . 175.73(14) ?
P1 C1 C2 B1 . . . . -71.49(19) ?
O1 B1 C2 C1 . . . . 48.4(2) ?
C61 B1 C2 C1 . . . . 162.96(17) ?
C51 B1 C2 C1 . . . . -68.9(2) ?
B2 O2 C5 O1 . . . . -4.8(3) ?
B2 O2 C5 P1 . . . . 165.52(15) ?
B1 O1 C5 O2 . . . . 178.76(17) ?
B1 O1 C5 P1 . . . . 9.3(3) ?
C1 P1 C5 O2 . . . . 162.17(15) ?
C11 P1 C5 O2 . . . . 50.91(18) ?
C1 P1 C5 O1 . . . . -27.90(19) ?
C11 P1 C5 O1 . . . . -139.16(17) ?
C31 P2 C3 C4 . . . . -174.50(13) ?
P2 C3 C4 B2 . . . . -173.23(14) ?
O2 B2 C4 C3 . . . . 170.99(16) ?
C81 B2 C4 C3 . . . . -69.5(2) ?
C71 B2 C4 C3 . . . . 57.7(2) ?
C1 P1 C11 C16 . . . . -33.5(2) ?
C5 P1 C11 C16 . . . . 74.9(2) ?
C1 P1 C11 C12 . . . . 119.08(16) ?
C5 P1 C11 C12 . . . . -132.45(15) ?
C16 C11 C12 C13 . . . . 14.7(3) ?
P1 C11 C12 C13 . . . . -139.88(17) ?
C16 C11 C12 C17 . . . . -161.99(19) ?
P1 C11 C12 C17 . . . . 43.5(2) ?
C11 C12 C13 C14 . . . . -3.2(3) ?
C17 C12 C13 C14 . . . . 173.66(19) ?
C12 C13 C14 C15 . . . . -8.6(3) ?
C12 C13 C14 C21 . . . . 173.3(2) ?
C13 C14 C15 C16 . . . . 9.2(3) ?
C21 C14 C15 C16 . . . . -172.7(2) ?
C14 C15 C16 C11 . . . . 2.0(3) ?
C14 C15 C16 C25 . . . . -172.48(19) ?
C12 C11 C16 C15 . . . . -14.1(3) ?
P1 C11 C16 C15 . . . . 136.75(18) ?
C12 C11 C16 C25 . . . . 159.6(2) ?
P1 C11 C16 C25 . . . . -49.6(3) ?
C13 C12 C17 C20 . . . . -140.0(2) ?
C11 C12 C17 C20 . . . . 36.6(3) ?
C13 C12 C17 C19 . . . . 96.0(2) ?
C11 C12 C17 C19 . . . . -87.3(2) ?
C13 C12 C17 C18 . . . . -23.0(3) ?
C11 C12 C17 C18 . . . . 153.7(2) ?
C13 C14 C21 C24 . . . . 176.45(19) ?
C15 C14 C21 C24 . . . . -1.6(3) ?
C13 C14 C21 C22 . . . . -63.9(3) ?
C15 C14 C21 C22 . . . . 118.1(2) ?
C13 C14 C21 C23 . . . . 55.5(3) ?
C15 C14 C21 C23 . . . . -122.5(2) ?
C15 C16 C25 C28 . . . . 176.11(19) ?
C11 C16 C25 C28 . . . . 2.2(3) ?
C15 C16 C25 C27 . . . . -59.2(2) ?
C11 C16 C25 C27 . . . . 127.0(2) ?
C15 C16 C25 C26 . . . . 59.0(2) ?
C11 C16 C25 C26 . . . . -114.9(2) ?
C3 P2 C31 C32 . . . . -88.41(19) ?
C3 P2 C31 C36 . . . . 86.06(19) ?
C36 C31 C32 C33 . . . . -1.6(3) ?
P2 C31 C32 C33 . . . . 172.80(17) ?
C36 C31 C32 C37 . . . . 177.4(2) ?
P2 C31 C32 C37 . . . . -8.2(3) ?
C31 C32 C33 C34 . . . . -0.6(3) ?
C37 C32 C33 C34 . . . . -179.7(2) ?
C32 C33 C34 C35 . . . . 2.1(4) ?
C32 C33 C34 C41 . . . . -177.7(2) ?
C33 C34 C35 C36 . . . . -1.3(4) ?
C41 C34 C35 C36 . . . . 178.5(2) ?
C34 C35 C36 C31 . . . . -0.8(3) ?
C34 C35 C36 C45 . . . . 176.0(2) ?
C32 C31 C36 C35 . . . . 2.3(3) ?
P2 C31 C36 C35 . . . . -172.12(16) ?
C32 C31 C36 C45 . . . . -174.2(2) ?
P2 C31 C36 C45 . . . . 11.4(3) ?
C33 C32 C37 C38 . . . . 111.5(2) ?
C31 C32 C37 C38 . . . . -67.5(3) ?
C33 C32 C37 C39 . . . . -122.7(2) ?
C31 C32 C37 C39 . . . . 58.4(3) ?
C33 C32 C37 C40 . . . . -6.1(3) ?
C31 C32 C37 C40 . . . . 174.9(2) ?
C35 C34 C41 C42 . . . . 177.0(2) ?
C33 C34 C41 C42 . . . . -3.3(4) ?
C35 C34 C41 C43 . . . . -62.5(3) ?
C33 C34 C41 C43 . . . . 117.3(3) ?
C35 C34 C41 C44 . . . . 57.1(3) ?
C33 C34 C41 C44 . . . . -123.1(3) ?
C35 C36 C45 C47 . . . . -108.5(2) ?
C31 C36 C45 C47 . . . . 68.0(3) ?
C35 C36 C45 C48 . . . . 125.9(2) ?
C31 C36 C45 C48 . . . . -57.6(3) ?
C35 C36 C45 C46 . . . . 8.2(3) ?
C31 C36 C45 C46 . . . . -175.3(2) ?
O1 B1 C51 C52 . . . . -127.5(2) ?
C2 B1 C51 C52 . . . . -6.3(3) ?
C61 B1 C51 C52 . . . . 120.5(2) ?
O1 B1 C51 C56 . . . . 54.3(2) ?
C2 B1 C51 C56 . . . . 175.43(18) ?
C61 B1 C51 C56 . . . . -57.7(3) ?
C56 C51 C52 F52 . . . . 177.24(18) ?
B1 C51 C52 F52 . . . . -1.1(3) ?
C56 C51 C52 C53 . . . . -1.2(3) ?
B1 C51 C52 C53 . . . . -179.6(2) ?
F52 C52 C53 F53 . . . . 1.6(3) ?
C51 C52 C53 F53 . . . . -179.84(19) ?
F52 C52 C53 C54 . . . . -178.15(19) ?
C51 C52 C53 C54 . . . . 0.4(3) ?
F53 C53 C54 F54 . . . . -0.7(3) ?
C52 C53 C54 F54 . . . . 179.03(19) ?
F53 C53 C54 C55 . . . . -179.01(19) ?
C52 C53 C54 C55 . . . . 0.7(3) ?
F54 C54 C55 F55 . . . . 0.8(3) ?
C53 C54 C55 F55 . . . . 179.10(19) ?
F54 C54 C55 C56 . . . . -179.23(19) ?
C53 C54 C55 C56 . . . . -0.9(3) ?
F55 C55 C56 F56 . . . . -2.2(3) ?
C54 C55 C56 F56 . . . . 177.81(19) ?
F55 C55 C56 C51 . . . . 180.00(19) ?
C54 C55 C56 C51 . . . . 0.0(3) ?
C52 C51 C56 F56 . . . . -176.71(18) ?
B1 C51 C56 F56 . . . . 1.7(3) ?
C52 C51 C56 C55 . . . . 1.0(3) ?
B1 C51 C56 C55 . . . . 179.5(2) ?
O1 B1 C61 C66 . . . . -132.3(2) ?
C2 B1 C61 C66 . . . . 109.0(2) ?
C51 B1 C61 C66 . . . . -20.5(3) ?
O1 B1 C61 C62 . . . . 52.7(2) ?
C2 B1 C61 C62 . . . . -66.0(3) ?
C51 B1 C61 C62 . . . . 164.52(19) ?
C66 C61 C62 F62 . . . . -178.80(19) ?
B1 C61 C62 F62 . . . . -3.1(3) ?
C66 C61 C62 C63 . . . . 0.5(3) ?
B1 C61 C62 C63 . . . . 176.1(2) ?
F62 C62 C63 F63 . . . . -1.0(3) ?
C61 C62 C63 F63 . . . . 179.7(2) ?
F62 C62 C63 C64 . . . . 179.7(2) ?
C61 C62 C63 C64 . . . . 0.4(4) ?
F63 C63 C64 F64 . . . . 0.7(3) ?
C62 C63 C64 F64 . . . . -180.0(2) ?
F63 C63 C64 C65 . . . . -179.8(2) ?
C62 C63 C64 C65 . . . . -0.5(4) ?
F64 C64 C65 F65 . . . . -1.1(4) ?
C63 C64 C65 F65 . . . . 179.4(2) ?
F64 C64 C65 C66 . . . . 179.1(2) ?
C63 C64 C65 C66 . . . . -0.4(4) ?
F65 C65 C66 F66 . . . . 2.0(3) ?
C64 C65 C66 F66 . . . . -178.2(2) ?
F65 C65 C66 C61 . . . . -178.4(2) ?
C64 C65 C66 C61 . . . . 1.4(4) ?
C62 C61 C66 F66 . . . . 178.2(2) ?
B1 C61 C66 F66 . . . . 2.9(4) ?
C62 C61 C66 C65 . . . . -1.3(3) ?
B1 C61 C66 C65 . . . . -176.7(2) ?
O2 B2 C71 C76 . . . . 155.20(19) ?
C4 B2 C71 C76 . . . . -88.8(2) ?
C81 B2 C71 C76 . . . . 42.6(3) ?
O2 B2 C71 C72 . . . . -26.9(3) ?
C4 B2 C71 C72 . . . . 89.2(2) ?
C81 B2 C71 C72 . . . . -139.5(2) ?
C76 C71 C72 F72 . . . . 175.88(18) ?
B2 C71 C72 F72 . . . . -2.2(3) ?
C76 C71 C72 C73 . . . . -4.2(3) ?
B2 C71 C72 C73 . . . . 177.7(2) ?
F72 C72 C73 F73 . . . . 4.0(3) ?
C71 C72 C73 F73 . . . . -175.98(19) ?
F72 C72 C73 C74 . . . . -176.54(19) ?
C71 C72 C73 C74 . . . . 3.5(3) ?
F73 C73 C74 F74 . . . . -0.5(3) ?
C72 C73 C74 F74 . . . . 179.98(19) ?
F73 C73 C74 C75 . . . . 179.30(19) ?
C72 C73 C74 C75 . . . . -0.2(3) ?
F74 C74 C75 F75 . . . . -2.4(3) ?
C73 C74 C75 F75 . . . . 177.74(19) ?
F74 C74 C75 C76 . . . . 177.86(19) ?
C73 C74 C75 C76 . . . . -2.0(3) ?
F75 C75 C76 F76 . . . . 0.8(3) ?
C74 C75 C76 F76 . . . . -179.46(19) ?
F75 C75 C76 C71 . . . . -178.62(19) ?
C74 C75 C76 C71 . . . . 1.1(3) ?
C72 C71 C76 F76 . . . . -177.56(18) ?
B2 C71 C76 F76 . . . . 0.6(3) ?
C72 C71 C76 C75 . . . . 1.9(3) ?
B2 C71 C76 C75 . . . . -180.0(2) ?
O2 B2 C81 C82 . . . . 116.7(2) ?
C4 B2 C81 C82 . . . . -4.7(3) ?
C71 B2 C81 C82 . . . . -131.2(2) ?
O2 B2 C81 C86 . . . . -61.8(2) ?
C4 B2 C81 C86 . . . . 176.84(19) ?
C71 B2 C81 C86 . . . . 50.4(3) ?
C86 C81 C82 F82 . . . . 177.58(19) ?
B2 C81 C82 F82 . . . . -0.9(3) ?
C86 C81 C82 C83 . . . . -2.8(3) ?
B2 C81 C82 C83 . . . . 178.7(2) ?
F82 C82 C83 F83 . . . . 0.3(3) ?
C81 C82 C83 F83 . . . . -179.3(2) ?
F82 C82 C83 C84 . . . . -178.0(2) ?
C81 C82 C83 C84 . . . . 2.3(4) ?
F83 C83 C84 F84 . . . . 2.5(4) ?
C82 C83 C84 F84 . . . . -179.1(2) ?
F83 C83 C84 C85 . . . . -178.4(2) ?
C82 C83 C84 C85 . . . . 0.0(4) ?
F84 C84 C85 F85 . . . . -1.4(3) ?
C83 C84 C85 F85 . . . . 179.5(2) ?
F84 C84 C85 C86 . . . . 177.6(2) ?
C83 C84 C85 C86 . . . . -1.5(4) ?
F85 C85 C86 F86 . . . . 0.0(3) ?
C84 C85 C86 F86 . . . . -179.0(2) ?
F85 C85 C86 C81 . . . . 179.9(2) ?
C84 C85 C86 C81 . . . . 0.9(4) ?
C82 C81 C86 F86 . . . . -178.91(19) ?
B2 C81 C86 F86 . . . . -0.3(3) ?
C82 C81 C86 C85 . . . . 1.2(3) ?
B2 C81 C86 C85 . . . . 179.8(2) ?
