#------------------------------------------------------------------------------
#$Date: 2020-08-05 01:49:53 +0300 (Wed, 05 Aug 2020) $
#$Revision: 254807 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/51/4135142.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_4135142
loop_
_publ_author_name
'Karimi, Mohammadjavad'
'Borthakur, Rosmita'
'Dorsey, Christopher L.'
'Chen, Chang-Hong'
'Lajeune, Sébastien'
'Gabbai, Francois P.'
_publ_section_title
;
 Bifunctional carbenium dications as metal-free catalysts for the
 reduction of oxygen.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c04841
_journal_year                    2020
_chemical_formula_moiety         '2(B F4), C41 H28 O3, C4 H10 O, C2 H3 N'
_chemical_formula_sum            'C47 H41 B2 F8 N O4'
_chemical_formula_weight         857.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-04-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.688(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1316(12)
_cell_length_b                   9.3794(8)
_cell_length_c                   23.3395(16)
_cell_measurement_reflns_used    2555
_cell_measurement_temperature    163
_cell_measurement_theta_max      58.3010
_cell_measurement_theta_min      3.7660
_cell_volume                     3964.8(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      163
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    177.08 272.08   1.00   20.00    -- -104.11 -59.25-179.92   95
  2  ω    177.08 272.08   1.00   20.00    -- -104.11 -59.25  20.08   95
  3  ω    177.08 272.08   1.00   20.00    -- -104.11 -59.25 100.08   95
  4  ω   -135.74 -24.74   1.00   20.00    -- -104.11  83.74 -29.95  111
  5  ω    177.08 272.08   1.00   20.00    -- -104.11 -59.25 140.08   95
  6  φ   -114.17 -84.17   1.00   20.00  -3.01 -11.57 -30.17    --    30
  7  ω   -135.74 -24.74   1.00   20.00    -- -104.11  83.74-149.95  111
  8  ω    177.08 272.08   1.00   20.00    -- -104.11 -59.25  60.08   95
  9  ω    177.08 272.08   1.00   20.00    -- -104.11 -59.25 -19.92   95
 10  ω    -14.62  80.38   1.00   20.00    --    2.13  59.25 123.92   95
 11  φ   -340.18  19.82   1.00   20.00 -87.29-104.11 -58.55    --   360
 12  ω   -135.74 -24.74   1.00   20.00    -- -104.11  83.74-109.95  111
 13  ω   -135.74 -24.74   1.00   20.00    -- -104.11  83.74  90.05  111
 14  ω   -135.74 -24.74   1.00   20.00    -- -104.11  83.74 -69.95  111
 15  φ   -192.33 124.67   1.00   20.00 -24.61-104.11  30.17    --   317
 16  ω   -135.74 -24.74   1.00   20.00    -- -104.11  83.74 130.05  111
 17  φ    -42.17 196.83   1.00   20.00 -95.55-104.11 -30.17    --   239
 18  ω   -135.74 -24.74   1.00   20.00    -- -104.11  83.74  50.05  111
 19  φ   -340.18  19.82   1.00   20.00 -72.29 -89.11 -58.55    --   360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0640187000
_diffrn_orient_matrix_UB_12      -0.0755295000
_diffrn_orient_matrix_UB_13      -0.0334590000
_diffrn_orient_matrix_UB_21      -0.0554808000
_diffrn_orient_matrix_UB_22      0.0693933000
_diffrn_orient_matrix_UB_23      0.0394388000
_diffrn_orient_matrix_UB_31      -0.0075975000
_diffrn_orient_matrix_UB_32      0.1282887000
_diffrn_orient_matrix_UB_33      -0.0411372000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.2493
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70109
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        58.999
_diffrn_reflns_theta_max         58.999
_diffrn_reflns_theta_min         3.792
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_preparation
'Obtained by dehydration of the corresponding carbinol with HBF4'
_exptl_crystal_recrystallization_method
'Crystalized from MeCN by diffusion of Et2O'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         5676
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1496
_refine_ls_R_factor_gt           0.1056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+9.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2500
_refine_ls_wR_factor_ref         0.2827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3365
_reflns_number_total             5676
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c04841_si_003.cif
_cod_data_source_block           data
_cod_database_code               4135142
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C45H38O4B2F8
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.953
_shelx_estimated_absorpt_t_min   0.828
_reflns_odcompleteness_completeness 99.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
F6 \\sim F7 \\sim F8 \\sim F11 \\sim F12 \\sim F13: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Sof(F9)=Sof(F10)=1-FVAR(1)
 Sof(F1)=Sof(F2)=FVAR(1)
 Sof(F11)=Sof(F12)=Sof(F13)=1-FVAR(2)
 Sof(F6)=Sof(F7)=Sof(F8)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C44(H44A,H44B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C18(H18), C19(H19), C20(H20),
 C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C31(H31), C32(H32), C33(H33),
  C34(H34), C37(H37), C38(H38), C39(H39), C40(H40)
4.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C43(H43A,H43B,H43C), C45(H45A,H45B,
 H45C), C47(H47A,H47B,H47C)
;
_olex2_exptl_crystal_mounting_method Loop
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.851
_oxdiff_exptl_absorpt_empirical_full_min 0.462
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.5643(6) 0.7442(15) 0.1708(5) 0.063(3) Uani 0.46(2) 1 d . . P . .
F2 F 0.5675(8) 0.5911(16) 0.1678(6) 0.106(6) Uani 0.46(2) 1 d . . P . .
F3 F 0.5060(2) 0.7086(6) 0.08570(17) 0.1128(16) Uani 1 1 d . . . . .
F4 F 0.4462(2) 0.6845(5) 0.16766(19) 0.1099(15) Uani 1 1 d . . . . .
F9 F 0.5254(6) 0.5391(8) 0.1349(5) 0.093(4) Uani 0.54(2) 1 d . . P . .
F10 F 0.5456(9) 0.8195(19) 0.1612(6) 0.111(5) Uani 0.54(2) 1 d . . P . .
B1 B 0.5126(4) 0.6856(8) 0.1427(3) 0.0670(18) Uani 1 1 d . . . . .
F5 F 0.1592(2) 0.6978(4) 0.3632(2) 0.1072(14) Uani 1 1 d . . . . .
F6 F 0.1729(10) 0.6816(18) 0.4521(8) 0.083(3) Uani 0.55(2) 1 d . U P . .
F7 F 0.1477(9) 0.4835(19) 0.3949(8) 0.083(3) Uani 0.55(2) 1 d . U P . .
F8 F 0.2688(6) 0.6426(15) 0.3974(6) 0.077(3) Uani 0.55(2) 1 d . U P . .
F11 F 0.1612(10) 0.631(2) 0.4669(8) 0.077(4) Uani 0.45(2) 1 d . U P . .
F12 F 0.1790(9) 0.474(2) 0.3998(8) 0.066(3) Uani 0.45(2) 1 d . U P . .
F13 F 0.2582(8) 0.5789(19) 0.4114(6) 0.077(3) Uani 0.45(2) 1 d . U P . .
B2 B 0.1886(4) 0.6145(9) 0.4055(3) 0.075(2) Uani 1 1 d . . . . .
O1 O 0.21753(18) 0.2954(4) 0.12017(14) 0.0553(9) Uani 1 1 d . . . . .
O2 O 0.3187(2) 0.2094(4) -0.06485(18) 0.0739(12) Uani 1 1 d . . . . .
O3 O 0.4523(2) 0.3624(4) 0.04851(15) 0.0660(10) Uani 1 1 d . . . . .
C1 C 0.1397(3) 0.1994(5) 0.0482(2) 0.0533(12) Uani 1 1 d . . . . .
C2 C 0.0714(3) 0.1524(6) 0.0281(3) 0.0692(15) Uani 1 1 d . . . . .
H2 H 0.064571 0.120890 -0.010487 0.083 Uiso 1 1 calc R U . . .
C3 C 0.0127(3) 0.1509(7) 0.0637(3) 0.0746(17) Uani 1 1 d . . . . .
H3 H -0.034814 0.120425 0.049760 0.089 Uiso 1 1 calc R U . . .
C4 C 0.0242(3) 0.1946(6) 0.1200(3) 0.0685(16) Uani 1 1 d . . . . .
H4 H -0.016129 0.190867 0.144478 0.082 Uiso 1 1 calc R U . . .
C5 C 0.2029(4) 0.3974(8) 0.2697(2) 0.0784(18) Uani 1 1 d . . . . .
H5 H 0.168190 0.400255 0.298988 0.094 Uiso 1 1 calc R U . . .
C6 C 0.2735(4) 0.4431(9) 0.2821(3) 0.091(2) Uani 1 1 d . . . . .
H6 H 0.287385 0.474950 0.319738 0.109 Uiso 1 1 calc R U . . .
C7 C 0.3250(4) 0.4432(9) 0.2399(3) 0.093(2) Uani 1 1 d . . . . .
H7 H 0.373750 0.476692 0.248199 0.112 Uiso 1 1 calc R U . . .
C8 C 0.3042(3) 0.3932(7) 0.1848(2) 0.0695(16) Uani 1 1 d . . . . .
C9 C 0.1487(3) 0.2446(5) 0.1054(2) 0.0567(13) Uani 1 1 d . . . . .
C10 C 0.0917(3) 0.2437(6) 0.1424(2) 0.0588(14) Uani 1 1 d . . . . .
C11 C 0.2320(3) 0.3472(6) 0.1748(2) 0.0578(13) Uani 1 1 d . . . . .
C12 C 0.1802(3) 0.3471(6) 0.2160(2) 0.0615(14) Uani 1 1 d . . . . .
C13 C 0.1020(3) 0.2948(6) 0.2041(2) 0.0637(15) Uani 1 1 d . . . . .
C14 C 0.0881(4) 0.1693(8) 0.2445(3) 0.084(2) Uani 1 1 d . . . . .
H14A H 0.124518 0.094185 0.238526 0.126 Uiso 1 1 calc R U . . .
H14B H 0.038325 0.131666 0.236341 0.126 Uiso 1 1 calc R U . . .
H14C H 0.092679 0.202119 0.284373 0.126 Uiso 1 1 calc R U . . .
C15 C 0.0467(3) 0.4140(7) 0.2149(3) 0.0744(17) Uani 1 1 d . . . . .
H15A H 0.051822 0.444047 0.255092 0.112 Uiso 1 1 calc R U . . .
H15B H -0.003617 0.378908 0.206538 0.112 Uiso 1 1 calc R U . . .
H15C H 0.056339 0.495196 0.189936 0.112 Uiso 1 1 calc R U . . .
C16 C 0.2027(3) 0.2046(6) 0.0100(2) 0.0570(13) Uani 1 1 d . . . . .
C17 C 0.2669(3) 0.1217(6) 0.0211(3) 0.0600(14) Uani 1 1 d . . . . .
C18 C 0.2771(3) 0.0300(6) 0.0695(3) 0.0663(15) Uani 1 1 d . . . . .
H18 H 0.239855 0.023464 0.096612 0.080 Uiso 1 1 calc R U . . .
C19 C 0.3400(3) -0.0484(6) 0.0769(3) 0.0773(18) Uani 1 1 d . . . . .
H19 H 0.345879 -0.111112 0.108802 0.093 Uiso 1 1 calc R U . . .
C20 C 0.3959(4) -0.0373(7) 0.0381(4) 0.089(2) Uani 1 1 d . . . . .
H20 H 0.440032 -0.090920 0.044457 0.107 Uiso 1 1 calc R U . . .
C21 C 0.3883(4) 0.0498(7) -0.0091(4) 0.086(2) Uani 1 1 d . . . . .
H21 H 0.426500 0.056796 -0.035531 0.104 Uiso 1 1 calc R U . . .
C22 C 0.3239(3) 0.1268(6) -0.0173(3) 0.0662(15) Uani 1 1 d . . . . .
C23 C 0.1994(3) 0.2925(6) -0.0390(2) 0.0600(14) Uani 1 1 d . . . . .
C24 C 0.1411(3) 0.3869(7) -0.0531(3) 0.0711(16) Uani 1 1 d . . . . .
H24 H 0.099751 0.390672 -0.029609 0.085 Uiso 1 1 calc R U . . .
C25 C 0.1432(4) 0.4729(8) -0.1000(3) 0.0840(19) Uani 1 1 d . . . . .
H25 H 0.104037 0.537909 -0.108404 0.101 Uiso 1 1 calc R U . . .
C26 C 0.2032(4) 0.4659(9) -0.1360(3) 0.087(2) Uani 1 1 d . . . . .
H26 H 0.203450 0.525610 -0.168836 0.105 Uiso 1 1 calc R U . . .
C27 C 0.2606(4) 0.3760(8) -0.1249(3) 0.0791(18) Uani 1 1 d . . . . .
H27 H 0.300683 0.371047 -0.149634 0.095 Uiso 1 1 calc R U . . .
C28 C 0.2588(3) 0.2908(6) -0.0759(2) 0.0655(15) Uani 1 1 d . . . . .
C29 C 0.3561(3) 0.3868(7) 0.1388(2) 0.0655(15) Uani 1 1 d . . . . .
C30 C 0.4182(3) 0.2961(8) 0.1434(2) 0.0749(18) Uani 1 1 d . . . . .
C31 C 0.4349(4) 0.2041(10) 0.1911(3) 0.101(3) Uani 1 1 d . . . . .
H31 H 0.404349 0.205823 0.223097 0.121 Uiso 1 1 calc R U . . .
C32 C 0.4932(4) 0.1150(13) 0.1915(3) 0.131(4) Uani 1 1 d . . . . .
H32 H 0.502430 0.052661 0.223115 0.157 Uiso 1 1 calc R U . . .
C33 C 0.5411(4) 0.1137(12) 0.1448(3) 0.119(3) Uani 1 1 d . . . . .
H33 H 0.582819 0.052203 0.145869 0.143 Uiso 1 1 calc R U . . .
C34 C 0.5274(3) 0.2002(9) 0.0987(3) 0.087(2) Uani 1 1 d . . . . .
H34 H 0.559683 0.200362 0.067835 0.104 Uiso 1 1 calc R U . . .
C35 C 0.4659(3) 0.2881(8) 0.0973(2) 0.0714(17) Uani 1 1 d . . . . .
C36 C 0.3441(3) 0.4661(6) 0.0878(2) 0.0589(14) Uani 1 1 d . . . . .
C37 C 0.2853(3) 0.5633(6) 0.0793(3) 0.0648(15) Uani 1 1 d . . . . .
H37 H 0.252628 0.580671 0.109239 0.078 Uiso 1 1 calc R U . . .
C38 C 0.2753(3) 0.6332(6) 0.0276(3) 0.0654(15) Uani 1 1 d . . . . .
H38 H 0.234986 0.697085 0.021542 0.079 Uiso 1 1 calc R U . . .
C39 C 0.3239(3) 0.6106(6) -0.0159(3) 0.0655(15) Uani 1 1 d . . . . .
H39 H 0.316315 0.659973 -0.051214 0.079 Uiso 1 1 calc R U . . .
C40 C 0.3822(3) 0.5191(7) -0.0091(2) 0.0651(15) Uani 1 1 d . . . . .
H40 H 0.414462 0.502928 -0.039308 0.078 Uiso 1 1 calc R U . . .
C41 C 0.3931(3) 0.4502(6) 0.0434(2) 0.0586(14) Uani 1 1 d . . . . .
O4 O 0.1092(4) 0.6994(7) 0.1348(3) 0.130(2) Uani 1 1 d . . . . .
N1 N 0.2669(7) 1.0081(16) 0.2127(5) 0.243(8) Uani 1 1 d . . . . .
C42 C 0.0718(5) 0.7277(14) 0.0836(3) 0.130(4) Uani 1 1 d . . . . .
H42A H 0.099302 0.797913 0.061133 0.156 Uiso 1 1 calc R U . . .
H42B H 0.022231 0.766734 0.090195 0.156 Uiso 1 1 calc R U . . .
C43 C 0.0656(4) 0.5902(10) 0.0525(4) 0.118(3) Uani 1 1 d . . . . .
H43A H 0.046208 0.606981 0.013214 0.177 Uiso 1 1 calc R U . . .
H43B H 0.032057 0.526834 0.072226 0.177 Uiso 1 1 calc R U . . .
H43C H 0.114441 0.545656 0.051623 0.177 Uiso 1 1 calc R U . . .
C44 C 0.1128(6) 0.8150(11) 0.1732(4) 0.131(3) Uani 1 1 d . . . . .
H44A H 0.062626 0.852524 0.178609 0.158 Uiso 1 1 calc R U . . .
H44B H 0.142986 0.892384 0.157417 0.158 Uiso 1 1 calc R U . . .
C45 C 0.1474(7) 0.7651(13) 0.2305(4) 0.150(4) Uani 1 1 d . . . . .
H45A H 0.200394 0.749058 0.226762 0.225 Uiso 1 1 calc R U . . .
H45B H 0.123949 0.675989 0.241872 0.225 Uiso 1 1 calc R U . . .
H45C H 0.140168 0.838115 0.259731 0.225 Uiso 1 1 calc R U . . .
C46 C 0.3046(8) 0.9302(15) 0.2352(5) 0.186(7) Uani 1 1 d . . . . .
C47 C 0.3547(7) 0.8494(11) 0.2705(4) 0.156(5) Uani 1 1 d . . . . .
H47A H 0.328009 0.772634 0.289092 0.234 Uiso 1 1 calc R U . . .
H47B H 0.378085 0.911427 0.299888 0.234 Uiso 1 1 calc R U . . .
H47C H 0.392723 0.808236 0.247010 0.234 Uiso 1 1 calc R U . . .
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'
N N 0.0311 0.0180 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F10 F1 F2 151(2) . . ?
F10 F1 B1 86.9(15) . . ?
B1 F1 F2 64.3(12) . . ?
F9 F2 F1 115.0(9) . . ?
F9 F2 B1 64.5(8) . . ?
B1 F2 F1 51.3(6) . . ?
F2 F9 B1 67.2(7) . . ?
F1 F10 B1 59.2(12) . . ?
F1 B1 F2 64.4(13) . . ?
F1 B1 F3 118.6(8) . . ?
F1 B1 F4 115.8(8) . . ?
F1 B1 F9 112.0(12) . . ?
F1 B1 F10 34.0(6) . . ?
F2 B1 F10 98.3(16) . . ?
F3 B1 F2 122.0(7) . . ?
F3 B1 F4 112.6(6) . . ?
F3 B1 F9 92.2(7) . . ?
F3 B1 F10 100.0(8) . . ?
F4 B1 F2 115.4(7) . . ?
F4 B1 F9 101.7(6) . . ?
F4 B1 F10 103.8(8) . . ?
F9 B1 F2 48.3(6) . . ?
F9 B1 F10 144.8(14) . . ?
F11 F6 B2 101(3) . . ?
F12 F7 B2 67(4) . . ?
F13 F8 B2 60.7(17) . . ?
F6 F11 B2 56(3) . . ?
F7 F12 F13 137(4) . . ?
F7 F12 B2 89(4) . . ?
B2 F12 F13 47.8(9) . . ?
F8 F13 F12 130(2) . . ?
F8 F13 B2 91.0(19) . . ?
B2 F13 F12 49.2(10) . . ?
F5 B2 F7 100.7(9) . . ?
F5 B2 F8 99.1(8) . . ?
F5 B2 F11 119.2(10) . . ?
F6 B2 F5 103.8(10) . . ?
F6 B2 F7 115.0(10) . . ?
F6 B2 F8 105.7(10) . . ?
F6 B2 F11 23.6(8) . . ?
F6 B2 F12 121.9(12) . . ?
F6 B2 F13 106.4(12) . . ?
F7 B2 F8 128.2(11) . . ?
F7 B2 F11 93.4(11) . . ?
F8 B2 F11 117.0(9) . . ?
F12 B2 F5 117.0(10) . . ?
F12 B2 F7 23.5(7) . . ?
F12 B2 F8 106.5(12) . . ?
F12 B2 F11 98.3(12) . . ?
F13 B2 F5 124.9(10) . . ?
F13 B2 F7 106.6(14) . . ?
F13 B2 F8 28.3(5) . . ?
F13 B2 F11 106.2(11) . . ?
F13 B2 F12 83.1(14) . . ?
C9 O1 C11 119.3(4) . . ?
C28 O2 C22 120.6(4) . . ?
C35 O3 C41 120.1(4) . . ?
C2 C1 C9 118.9(5) . . ?
C2 C1 C16 120.9(5) . . ?
C9 C1 C16 120.2(5) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.3(6) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(6) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 118.4 . . ?
C3 C4 C10 123.3(5) . . ?
C10 C4 H4 118.4 . . ?
C6 C5 H5 118.9 . . ?
C6 C5 C12 122.2(5) . . ?
C12 C5 H5 118.9 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(6) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.3(6) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C29 122.1(5) . . ?
C11 C8 C7 117.9(5) . . ?
C11 C8 C29 119.9(5) . . ?
O1 C9 C1 114.2(4) . . ?
O1 C9 C10 123.2(5) . . ?
C10 C9 C1 122.5(5) . . ?
C4 C10 C13 121.9(5) . . ?
C9 C10 C4 116.1(5) . . ?
C9 C10 C13 121.9(5) . . ?
O1 C11 C8 113.8(4) . . ?
C12 C11 O1 122.7(5) . . ?
C12 C11 C8 123.5(5) . . ?
C5 C12 C13 120.8(5) . . ?
C11 C12 C5 116.8(5) . . ?
C11 C12 C13 122.4(5) . . ?
C10 C13 C14 108.9(5) . . ?
C10 C13 C15 109.4(5) . . ?
C12 C13 C10 110.4(4) . . ?
C12 C13 C14 108.4(5) . . ?
C12 C13 C15 110.4(5) . . ?
C15 C13 C14 109.4(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C16 C29 94.8(3) . . ?
C17 C16 C1 121.5(5) . . ?
C17 C16 C29 66.1(3) . . ?
C23 C16 C1 120.2(5) . . ?
C23 C16 C17 118.3(5) . . ?
C23 C16 C29 109.4(3) . . ?
C16 C17 C18 123.6(5) . . ?
C22 C17 C16 119.3(5) . . ?
C22 C17 C18 117.1(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(6) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(7) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.1(6) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.8 . . ?
C20 C21 C22 118.3(6) . . ?
C22 C21 H21 120.8 . . ?
O2 C22 C17 121.2(5) . . ?
O2 C22 C21 116.1(5) . . ?
C21 C22 C17 122.7(6) . . ?
C16 C23 C28 119.1(5) . . ?
C24 C23 C16 124.1(5) . . ?
C24 C23 C28 116.8(5) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(6) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(7) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.6(7) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 121.2 . . ?
C26 C27 C28 117.7(6) . . ?
C28 C27 H27 121.2 . . ?
O2 C28 C23 121.4(6) . . ?
O2 C28 C27 115.7(6) . . ?
C27 C28 C23 122.8(6) . . ?
C8 C29 C16 96.3(3) . . ?
C30 C29 C8 120.5(5) . . ?
C30 C29 C16 107.3(4) . . ?
C30 C29 C36 118.2(5) . . ?
C36 C29 C8 121.2(5) . . ?
C36 C29 C16 63.6(3) . . ?
C29 C30 C31 124.3(5) . . ?
C29 C30 C35 119.2(6) . . ?
C35 C30 C31 116.5(6) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(6) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(7) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(7) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.4(6) . . ?
C35 C34 H34 120.3 . . ?
O3 C35 C30 121.4(5) . . ?
O3 C35 C34 116.3(5) . . ?
C34 C35 C30 122.3(6) . . ?
C37 C36 C29 122.9(5) . . ?
C41 C36 C29 119.3(5) . . ?
C41 C36 C37 117.8(5) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.8(5) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.3(6) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.6(6) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 120.9 . . ?
C39 C40 C41 118.2(5) . . ?
C41 C40 H40 120.9 . . ?
O3 C41 C36 121.7(5) . . ?
O3 C41 C40 116.0(5) . . ?
C40 C41 C36 122.2(5) . . ?
C42 O4 C44 114.4(9) . . ?
O4 C42 H42A 110.5 . . ?
O4 C42 H42B 110.5 . . ?
O4 C42 C43 106.3(9) . . ?
H42A C42 H42B 108.7 . . ?
C43 C42 H42A 110.5 . . ?
C43 C42 H42B 110.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O4 C44 H44A 109.9 . . ?
O4 C44 H44B 109.9 . . ?
O4 C44 C45 109.1(9) . . ?
H44A C44 H44B 108.3 . . ?
C45 C44 H44A 109.9 . . ?
C45 C44 H44B 109.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N1 C46 C47 170.6(18) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 F2 1.44(2) . ?
F1 F10 0.810(14) . ?
F1 B1 1.246(13) . ?
F2 F9 1.163(13) . ?
F2 B1 1.437(12) . ?
F3 B1 1.346(8) . ?
F4 B1 1.362(8) . ?
F9 B1 1.406(10) . ?
F10 B1 1.449(14) . ?
F5 B2 1.349(9) . ?
F6 F11 0.629(16) . ?
F6 B2 1.300(18) . ?
F7 F12 0.579(16) . ?
F7 B2 1.45(2) . ?
F8 F13 0.712(11) . ?
F8 B2 1.499(14) . ?
F11 B2 1.546(19) . ?
F12 F13 1.75(3) . ?
F12 B2 1.34(2) . ?
F13 B2 1.307(15) . ?
O1 C9 1.365(6) . ?
O1 C11 1.378(6) . ?
O2 C22 1.353(7) . ?
O2 C28 1.342(7) . ?
O3 C35 1.348(7) . ?
O3 C41 1.354(7) . ?
C1 C2 1.377(8) . ?
C1 C9 1.403(8) . ?
C1 C16 1.482(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(9) . ?
C4 H4 0.9500 . ?
C4 C10 1.387(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.369(9) . ?
C5 C12 1.383(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.404(8) . ?
C8 C11 1.387(8) . ?
C8 C29 1.461(7) . ?
C9 C10 1.378(7) . ?
C10 C13 1.522(8) . ?
C11 C12 1.376(7) . ?
C12 C13 1.514(8) . ?
C13 C14 1.535(8) . ?
C13 C15 1.531(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.413(8) . ?
C16 C23 1.408(8) . ?
C16 C29 4.348(7) . ?
C17 C18 1.424(8) . ?
C17 C22 1.401(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.362(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(9) . ?
C23 C24 1.406(8) . ?
C23 C28 1.411(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.362(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.406(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.355(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(9) . ?
C29 C30 1.411(9) . ?
C29 C36 1.413(8) . ?
C30 C31 1.429(9) . ?
C30 C35 1.415(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.347(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.426(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.361(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(9) . ?
C36 C37 1.410(8) . ?
C36 C41 1.403(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.379(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.365(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(8) . ?
O4 C42 1.372(9) . ?
O4 C44 1.406(10) . ?
N1 C46 1.116(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.481(13) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.524(14) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.417(15) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 F2 F9 B1 -9.3(8) . . . . ?
F1 F2 B1 F3 109.1(10) . . . . ?
F1 F2 B1 F4 -107.9(10) . . . . ?
F1 F2 B1 F9 169.2(10) . . . . ?
F1 F2 B1 F10 1.8(9) . . . . ?
F1 F10 B1 F2 -2.9(15) . . . . ?
F1 F10 B1 F3 -127.6(15) . . . . ?
F1 F10 B1 F4 116.0(15) . . . . ?
F1 F10 B1 F9 -19(2) . . . . ?
F2 F1 F10 B1 6(3) . . . . ?
F2 F1 B1 F3 -114.1(8) . . . . ?
F2 F1 B1 F4 107.3(8) . . . . ?
F2 F1 B1 F9 -8.6(8) . . . . ?
F2 F1 B1 F10 -176.9(17) . . . . ?
F2 F9 B1 F1 10.5(10) . . . . ?
F2 F9 B1 F3 132.6(8) . . . . ?
F2 F9 B1 F4 -113.8(8) . . . . ?
F2 F9 B1 F10 21.9(17) . . . . ?
F9 F2 B1 F1 -169.2(10) . . . . ?
F9 F2 B1 F3 -60.2(10) . . . . ?
F9 F2 B1 F4 82.9(9) . . . . ?
F9 F2 B1 F10 -167.5(9) . . . . ?
F10 F1 F2 F9 4(4) . . . . ?
F10 F1 F2 B1 -6(3) . . . . ?
F10 F1 B1 F2 176.9(17) . . . . ?
F10 F1 B1 F3 62.8(16) . . . . ?
F10 F1 B1 F4 -75.9(16) . . . . ?
F10 F1 B1 F9 168.2(14) . . . . ?
B1 F1 F2 F9 10.7(10) . . . . ?
F6 F11 B2 F5 -53(4) . . . . ?
F6 F11 B2 F7 -158(4) . . . . ?
F6 F11 B2 F8 66(4) . . . . ?
F6 F11 B2 F12 179(4) . . . . ?
F6 F11 B2 F13 94(4) . . . . ?
F7 F12 F13 F8 -40(7) . . . . ?
F7 F12 F13 B2 7(6) . . . . ?
F7 F12 B2 F5 -50(4) . . . . ?
F7 F12 B2 F6 80(4) . . . . ?
F7 F12 B2 F8 -159(4) . . . . ?
F7 F12 B2 F11 79(4) . . . . ?
F7 F12 B2 F13 -175(4) . . . . ?
F8 F13 B2 F5 28(2) . . . . ?
F8 F13 B2 F6 -93(2) . . . . ?
F8 F13 B2 F7 144(2) . . . . ?
F8 F13 B2 F11 -117.4(19) . . . . ?
F8 F13 B2 F12 146(2) . . . . ?
F11 F6 B2 F5 134(4) . . . . ?
F11 F6 B2 F7 25(4) . . . . ?
F11 F6 B2 F8 -122(4) . . . . ?
F11 F6 B2 F12 -1(4) . . . . ?
F11 F6 B2 F13 -93(4) . . . . ?
F12 F7 B2 F5 136(4) . . . . ?
F12 F7 B2 F6 -113(4) . . . . ?
F12 F7 B2 F8 26(4) . . . . ?
F12 F7 B2 F11 -103(4) . . . . ?
F12 F7 B2 F13 5(4) . . . . ?
F12 F13 B2 F5 -118.2(13) . . . . ?
F12 F13 B2 F6 121.3(14) . . . . ?
F12 F13 B2 F7 -1.9(16) . . . . ?
F12 F13 B2 F8 -146(2) . . . . ?
F12 F13 B2 F11 96.7(13) . . . . ?
F13 F8 B2 F5 -157.2(19) . . . . ?
F13 F8 B2 F6 96(2) . . . . ?
F13 F8 B2 F7 -46(3) . . . . ?
F13 F8 B2 F11 73(2) . . . . ?
F13 F8 B2 F12 -35(2) . . . . ?
F13 F12 B2 F5 125.8(10) . . . . ?
F13 F12 B2 F6 -105.1(15) . . . . ?
F13 F12 B2 F7 175(4) . . . . ?
F13 F12 B2 F8 16.1(9) . . . . ?
F13 F12 B2 F11 -105.4(11) . . . . ?
B2 F7 F12 F13 -5(4) . . . . ?
B2 F8 F13 F12 33.4(18) . . . . ?
B2 F12 F13 F8 -47(3) . . . . ?
O1 C9 C10 C4 177.1(5) . . . . ?
O1 C9 C10 C13 -2.4(8) . . . . ?
O1 C11 C12 C5 177.7(5) . . . . ?
O1 C11 C12 C13 -2.2(9) . . . . ?
C1 C2 C3 C4 -1.3(9) . . . . ?
C1 C9 C10 C4 0.2(8) . . . . ?
C1 C9 C10 C13 -179.2(5) . . . . ?
C1 C16 C17 C18 -1.2(8) . . . . ?
C1 C16 C17 C22 177.8(5) . . . . ?
C1 C16 C23 C24 4.8(8) . . . . ?
C1 C16 C23 C28 -177.2(5) . . . . ?
C2 C1 C9 O1 -177.0(5) . . . . ?
C2 C1 C9 C10 0.1(8) . . . . ?
C2 C1 C16 C17 -117.6(6) . . . . ?
C2 C1 C16 C23 61.8(7) . . . . ?
C2 C1 C16 C29 177.6(5) . . . . ?
C2 C3 C4 C10 1.7(9) . . . . ?
C3 C4 C10 C9 -1.1(9) . . . . ?
C3 C4 C10 C13 178.3(5) . . . . ?
C4 C10 C13 C12 -177.9(5) . . . . ?
C4 C10 C13 C14 63.3(7) . . . . ?
C4 C10 C13 C15 -56.2(7) . . . . ?
C5 C6 C7 C8 -1.3(13) . . . . ?
C5 C12 C13 C10 -179.3(5) . . . . ?
C5 C12 C13 C14 -60.1(7) . . . . ?
C5 C12 C13 C15 59.6(7) . . . . ?
C6 C5 C12 C11 -1.0(10) . . . . ?
C6 C5 C12 C13 178.8(7) . . . . ?
C6 C7 C8 C11 0.8(11) . . . . ?
C6 C7 C8 C29 -178.3(7) . . . . ?
C7 C8 C11 O1 -177.8(6) . . . . ?
C7 C8 C11 C12 -0.4(10) . . . . ?
C7 C8 C29 C16 178.6(6) . . . . ?
C7 C8 C29 C30 64.2(9) . . . . ?
C7 C8 C29 C36 -118.5(7) . . . . ?
C8 C11 C12 C5 0.5(9) . . . . ?
C8 C11 C12 C13 -179.3(6) . . . . ?
C8 C29 C30 C31 0.9(10) . . . . ?
C8 C29 C30 C35 177.6(6) . . . . ?
C8 C29 C36 C37 4.8(8) . . . . ?
C8 C29 C36 C41 -176.2(5) . . . . ?
C9 O1 C11 C8 178.9(5) . . . . ?
C9 O1 C11 C12 1.5(8) . . . . ?
C9 C1 C2 C3 0.4(9) . . . . ?
C9 C1 C16 C17 63.4(7) . . . . ?
C9 C1 C16 C23 -117.2(6) . . . . ?
C9 C1 C16 C29 -1.4(5) . . . . ?
C9 C10 C13 C12 1.6(7) . . . . ?
C9 C10 C13 C14 -117.3(6) . . . . ?
C9 C10 C13 C15 123.3(6) . . . . ?
C11 O1 C9 C1 177.9(4) . . . . ?
C11 O1 C9 C10 0.8(7) . . . . ?
C11 C8 C29 C16 -0.5(6) . . . . ?
C11 C8 C29 C30 -114.9(7) . . . . ?
C11 C8 C29 C36 62.4(9) . . . . ?
C11 C12 C13 C10 0.6(7) . . . . ?
C11 C12 C13 C14 119.7(6) . . . . ?
C11 C12 C13 C15 -120.5(6) . . . . ?
C12 C5 C6 C7 1.4(12) . . . . ?
C16 C1 C2 C3 -178.6(5) . . . . ?
C16 C1 C9 O1 2.0(7) . . . . ?
C16 C1 C9 C10 179.1(5) . . . . ?
C16 C17 C18 C19 179.0(5) . . . . ?
C16 C17 C22 O2 -0.1(8) . . . . ?
C16 C17 C22 C21 179.5(5) . . . . ?
C16 C23 C24 C25 177.2(6) . . . . ?
C16 C23 C28 O2 -1.2(8) . . . . ?
C16 C23 C28 C27 -179.0(5) . . . . ?
C16 C29 C30 C31 -107.6(7) . . . . ?
C16 C29 C30 C35 69.1(6) . . . . ?
C16 C29 C36 C37 85.8(5) . . . . ?
C16 C29 C36 C41 -95.3(5) . . . . ?
C17 C16 C23 C24 -175.8(5) . . . . ?
C17 C16 C23 C28 2.2(7) . . . . ?
C17 C18 C19 C20 1.5(9) . . . . ?
C18 C17 C22 O2 179.1(5) . . . . ?
C18 C17 C22 C21 -1.3(8) . . . . ?
C18 C19 C20 C21 -1.6(10) . . . . ?
C19 C20 C21 C22 0.2(10) . . . . ?
C20 C21 C22 O2 -179.1(6) . . . . ?
C20 C21 C22 C17 1.3(10) . . . . ?
C22 O2 C28 C23 -0.4(8) . . . . ?
C22 O2 C28 C27 177.5(5) . . . . ?
C22 C17 C18 C19 -0.1(8) . . . . ?
C23 C16 C17 C18 179.4(5) . . . . ?
C23 C16 C17 C22 -1.5(7) . . . . ?
C23 C24 C25 C26 1.7(10) . . . . ?
C24 C23 C28 O2 176.9(5) . . . . ?
C24 C23 C28 C27 -0.9(8) . . . . ?
C24 C25 C26 C27 -0.9(10) . . . . ?
C25 C26 C27 C28 -0.7(10) . . . . ?
C26 C27 C28 O2 -176.3(5) . . . . ?
C26 C27 C28 C23 1.6(9) . . . . ?
C28 O2 C22 C17 1.1(8) . . . . ?
C28 O2 C22 C21 -178.5(5) . . . . ?
C28 C23 C24 C25 -0.8(8) . . . . ?
C29 C8 C11 O1 1.3(8) . . . . ?
C29 C8 C11 C12 178.7(6) . . . . ?
C29 C16 C17 C18 79.3(5) . . . . ?
C29 C16 C17 C22 -101.6(5) . . . . ?
C29 C16 C23 C24 -103.1(5) . . . . ?
C29 C16 C23 C28 74.8(5) . . . . ?
C29 C30 C31 C32 176.7(8) . . . . ?
C29 C30 C35 O3 -1.8(9) . . . . ?
C29 C30 C35 C34 -179.3(6) . . . . ?
C29 C36 C37 C38 -177.6(5) . . . . ?
C29 C36 C41 O3 -1.0(8) . . . . ?
C29 C36 C41 C40 176.4(5) . . . . ?
C30 C29 C36 C37 -177.9(5) . . . . ?
C30 C29 C36 C41 1.1(8) . . . . ?
C30 C31 C32 C33 2.0(15) . . . . ?
C31 C30 C35 O3 175.2(6) . . . . ?
C31 C30 C35 C34 -2.4(10) . . . . ?
C31 C32 C33 C34 -1.5(16) . . . . ?
C32 C33 C34 C35 -0.8(14) . . . . ?
C33 C34 C35 O3 -174.8(7) . . . . ?
C33 C34 C35 C30 2.8(11) . . . . ?
C35 O3 C41 C36 -0.5(7) . . . . ?
C35 O3 C41 C40 -178.1(5) . . . . ?
C35 C30 C31 C32 0.0(12) . . . . ?
C36 C29 C30 C31 -176.5(6) . . . . ?
C36 C29 C30 C35 0.2(9) . . . . ?
C36 C37 C38 C39 -1.4(8) . . . . ?
C37 C36 C41 O3 178.0(5) . . . . ?
C37 C36 C41 C40 -4.5(8) . . . . ?
C37 C38 C39 C40 0.3(9) . . . . ?
C38 C39 C40 C41 -1.3(8) . . . . ?
C39 C40 C41 O3 -178.9(5) . . . . ?
C39 C40 C41 C36 3.5(8) . . . . ?
C41 O3 C35 C30 1.9(8) . . . . ?
C41 O3 C35 C34 179.6(5) . . . . ?
C41 C36 C37 C38 3.4(8) . . . . ?
C42 O4 C44 C45 173.4(9) . . . . ?
C44 O4 C42 C43 -172.9(8) . . . . ?
