#------------------------------------------------------------------------------
#$Date: 2023-06-05 06:53:38 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284207 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/87/1568734.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_1568734
loop_
_publ_author_name
'Gilmer, Jannik'
'Trageser, Timo'
'Čaić, Luis'
'Virovets, Alexander'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Fantuzzi, Felipe'
'Wagner, Matthias'
_publ_section_title
;
 Catalyst-free diboration and silaboration of alkenes and alkynes using
 bis(9-heterofluorenyl)s.
;
_journal_issue                   17
_journal_name_full               'Chemical science'
_journal_page_first              4589
_journal_page_last               4596
_journal_paper_doi               10.1039/d3sc01395b
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C54 H75 B2 K O2'
_chemical_formula_weight         816.86
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-08 deposited with the CCDC.	2023-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.427(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9707(12)
_cell_length_b                   21.1115(13)
_cell_length_c                   17.2101(16)
_cell_measurement_reflns_used    2602
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.1230
_cell_measurement_theta_min      4.0170
_cell_volume                     4990.9(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'image plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16636
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        20.807
_diffrn_reflns_theta_max         20.807
_diffrn_reflns_theta_min         3.711
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         5179
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0548
_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)+(0.0705P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3511
_reflns_number_total             5179
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01395b3.cif
_cod_data_source_block           wa3345
_cod_depositor_comments
'Adding full bibliography for 1568727--1568737.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1568734
_shelx_shelxl_version_number     2018/3
_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_min   0.977
_shelx_estimated_absorpt_t_max   0.989
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
B1 B 0.6538(3) 0.2945(2) 0.3821(3) 0.0328(11) Uani 1 1 d . . . . .
B2 B 0.6307(3) 0.38851(19) 0.2978(3) 0.0332(11) Uani 1 1 d . . . . .
H1B H 0.6094(18) 0.3194(11) 0.2984(16) 0.011(7) Uiso 1 1 d . . . . .
C1 C 0.6967(3) 0.35412(17) 0.4406(2) 0.0349(10) Uani 1 1 d . . . . .
H1 H 0.734374 0.352223 0.499894 0.042 Uiso 1 1 calc R U . . .
C2 C 0.6726(3) 0.40775(17) 0.3953(2) 0.0349(10) Uani 1 1 d . . . . .
C3 C 0.6877(3) 0.47488(18) 0.4302(3) 0.0462(11) Uani 1 1 d . . . . .
C4 C 0.7448(4) 0.5137(2) 0.3917(4) 0.101(2) Uani 1 1 d . . . . .
H4A H 0.810871 0.496554 0.409899 0.151 Uiso 1 1 calc R U . . .
H4B H 0.748175 0.557804 0.410517 0.151 Uiso 1 1 calc R U . . .
H4C H 0.712443 0.511943 0.329832 0.151 Uiso 1 1 calc R U . . .
C5 C 0.5879(4) 0.5060(2) 0.4068(4) 0.0912(18) Uani 1 1 d . . . . .
H5A H 0.553295 0.506845 0.345061 0.137 Uiso 1 1 calc R U . . .
H5B H 0.596645 0.549408 0.428780 0.137 Uiso 1 1 calc R U . . .
H5C H 0.550054 0.481669 0.431611 0.137 Uiso 1 1 calc R U . . .
C6 C 0.7419(5) 0.4767(2) 0.5261(3) 0.103(2) Uani 1 1 d . . . . .
H6A H 0.704540 0.453474 0.552455 0.155 Uiso 1 1 calc R U . . .
H6B H 0.750026 0.520764 0.545488 0.155 Uiso 1 1 calc R U . . .
H6C H 0.805999 0.456934 0.542040 0.155 Uiso 1 1 calc R U . . .
C11 C 0.5638(2) 0.25919(16) 0.3922(2) 0.0287(9) Uani 1 1 d . . . . .
C12 C 0.5766(3) 0.19326(16) 0.3924(2) 0.0320(9) Uani 1 1 d . . . . .
C13 C 0.5128(3) 0.15309(18) 0.4088(2) 0.0384(10) Uani 1 1 d . . . . .
H13 H 0.520372 0.108470 0.407535 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4383(3) 0.17836(18) 0.4271(2) 0.0409(10) Uani 1 1 d . . . . .
H14 H 0.395318 0.150282 0.438401 0.049 Uiso 1 1 calc R U . . .
C15 C 0.4237(3) 0.24286(18) 0.4296(2) 0.0356(10) Uani 1 1 d . . . . .
C16 C 0.4879(3) 0.28250(18) 0.4112(2) 0.0355(10) Uani 1 1 d . . . . .
H16 H 0.479280 0.327056 0.411781 0.043 Uiso 1 1 calc R U . . .
C17 C 0.3424(3) 0.26991(19) 0.4532(3) 0.0443(11) Uani 1 1 d . . . . .
C18A C 0.3978(6) 0.3039(5) 0.5410(6) 0.066(2) Uani 0.58 1 d . . P A 1
H18A H 0.435740 0.339449 0.533453 0.099 Uiso 0.58 1 calc R U P A 1
H18B H 0.441639 0.273683 0.581496 0.099 Uiso 0.58 1 calc R U P A 1
H18C H 0.350471 0.319752 0.562536 0.099 Uiso 0.58 1 calc R U P A 1
C19A C 0.2856(8) 0.3164(7) 0.3916(7) 0.094(4) Uani 0.58 1 d . . P A 1
H19A H 0.262291 0.297826 0.334723 0.140 Uiso 0.58 1 calc R U P A 1
H19B H 0.326300 0.353361 0.394220 0.140 Uiso 0.58 1 calc R U P A 1
H19C H 0.229865 0.329409 0.403982 0.140 Uiso 0.58 1 calc R U P A 1
C20A C 0.2867(9) 0.2189(7) 0.4719(9) 0.084(5) Uani 0.58 1 d . . P A 1
H20A H 0.239626 0.237385 0.491883 0.125 Uiso 0.58 1 calc R U P A 1
H20B H 0.331393 0.191123 0.515784 0.125 Uiso 0.58 1 calc R U P A 1
H20C H 0.252010 0.194210 0.420376 0.125 Uiso 0.58 1 calc R U P A 1
C18B C 0.3493(11) 0.3405(6) 0.4742(12) 0.082(4) Uani 0.42 1 d . . P A 2
H18D H 0.344400 0.364950 0.424245 0.124 Uiso 0.42 1 calc R U P A 2
H18E H 0.411909 0.349300 0.520905 0.124 Uiso 0.42 1 calc R U P A 2
H18F H 0.296172 0.352408 0.490802 0.124 Uiso 0.42 1 calc R U P A 2
C19B C 0.2394(8) 0.2609(9) 0.3729(9) 0.084(5) Uani 0.42 1 d . . P A 2
H19D H 0.187150 0.279894 0.385741 0.126 Uiso 0.42 1 calc R U P A 2
H19E H 0.226402 0.215611 0.361277 0.126 Uiso 0.42 1 calc R U P A 2
H19F H 0.242523 0.281676 0.323108 0.126 Uiso 0.42 1 calc R U P A 2
C20B C 0.3281(18) 0.2352(10) 0.5243(12) 0.112(9) Uani 0.42 1 d . . P A 2
H20D H 0.283374 0.259218 0.541932 0.167 Uiso 0.42 1 calc R U P A 2
H20E H 0.390943 0.230640 0.572347 0.167 Uiso 0.42 1 calc R U P A 2
H20F H 0.300690 0.193127 0.504530 0.167 Uiso 0.42 1 calc R U P A 2
C21 C 0.7145(3) 0.23376(16) 0.3722(2) 0.0315(9) Uani 1 1 d . . . . .
C22 C 0.6655(3) 0.17794(17) 0.3784(2) 0.0319(9) Uani 1 1 d . . . . .
C23 C 0.7036(3) 0.11893(18) 0.3733(2) 0.0399(10) Uani 1 1 d . . . . .
H23 H 0.670739 0.081556 0.378026 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7901(3) 0.11453(18) 0.3613(2) 0.0406(10) Uani 1 1 d . . . . .
H24 H 0.815658 0.073880 0.358059 0.049 Uiso 1 1 calc R U . . .
C25 C 0.8399(3) 0.16811(18) 0.3539(2) 0.0358(10) Uani 1 1 d . . . . .
C26 C 0.8004(3) 0.22725(17) 0.3603(2) 0.0349(10) Uani 1 1 d . . . . .
H26 H 0.833967 0.264454 0.356298 0.042 Uiso 1 1 calc R U . . .
C27 C 0.9338(3) 0.16404(18) 0.3395(3) 0.0431(11) Uani 1 1 d . . . . .
C28 C 0.9647(4) 0.0971(2) 0.3328(4) 0.0868(18) Uani 1 1 d . . . . .
H28A H 0.971654 0.073566 0.384014 0.130 Uiso 1 1 calc R U . . .
H28B H 1.027090 0.097509 0.326857 0.130 Uiso 1 1 calc R U . . .
H28C H 0.915304 0.076552 0.283221 0.130 Uiso 1 1 calc R U . . .
C29 C 1.0156(3) 0.1945(3) 0.4158(4) 0.0943(19) Uani 1 1 d . . . . .
H29A H 0.999620 0.239005 0.420465 0.141 Uiso 1 1 calc R U . . .
H29B H 1.076944 0.192125 0.408085 0.141 Uiso 1 1 calc R U . . .
H29C H 1.022480 0.171914 0.467622 0.141 Uiso 1 1 calc R U . . .
C30 C 0.9213(4) 0.1997(3) 0.2600(4) 0.103(2) Uani 1 1 d . . . . .
H30A H 0.871135 0.178991 0.211080 0.155 Uiso 1 1 calc R U . . .
H30B H 0.983036 0.199933 0.252854 0.155 Uiso 1 1 calc R U . . .
H30C H 0.901485 0.243357 0.264305 0.155 Uiso 1 1 calc R U . . .
C31 C 0.5280(3) 0.40874(15) 0.2237(2) 0.0285(9) Uani 1 1 d . . . . .
C32 C 0.5411(3) 0.42049(16) 0.1478(2) 0.0294(9) Uani 1 1 d . . . . .
C33 C 0.4651(3) 0.44241(17) 0.0768(2) 0.0357(10) Uani 1 1 d . . . . .
H33 H 0.473775 0.448322 0.025494 0.043 Uiso 1 1 calc R U . . .
C34 C 0.3756(3) 0.45591(16) 0.0799(2) 0.0351(10) Uani 1 1 d . . . . .
H34 H 0.324237 0.472002 0.030880 0.042 Uiso 1 1 calc R U . . .
C35 C 0.3600(3) 0.44631(16) 0.1533(3) 0.0327(9) Uani 1 1 d D . . . .
C36 C 0.4367(3) 0.42077(16) 0.2235(2) 0.0347(10) Uani 1 1 d . . . . .
H36 H 0.425830 0.411295 0.273025 0.042 Uiso 1 1 calc R U . . .
C37 C 0.2626(2) 0.46556(16) 0.1566(2) 0.0402(10) Uani 1 1 d D . . . .
C38A C 0.2610(5) 0.4557(4) 0.2439(4) 0.069(2) Uani 0.76 1 d D U P B 3
H38A H 0.271914 0.410864 0.259397 0.104 Uiso 0.76 1 calc R U P B 3
H38B H 0.197553 0.468767 0.242556 0.104 Uiso 0.76 1 calc R U P B 3
H38C H 0.312387 0.481231 0.285731 0.104 Uiso 0.76 1 calc R U P B 3
C39A C 0.1800(4) 0.4281(3) 0.0912(5) 0.067(2) Uani 0.76 1 d D U P B 3
H39A H 0.181856 0.433531 0.035335 0.101 Uiso 0.76 1 calc R U P B 3
H39B H 0.117549 0.443545 0.089654 0.101 Uiso 0.76 1 calc R U P B 3
H39C H 0.187313 0.383124 0.106536 0.101 Uiso 0.76 1 calc R U P B 3
C40A C 0.2467(5) 0.5364(3) 0.1369(5) 0.072(2) Uani 0.76 1 d D U P B 3
H40A H 0.303141 0.560197 0.175470 0.108 Uiso 0.76 1 calc R U P B 3
H40B H 0.188131 0.550403 0.144390 0.108 Uiso 0.76 1 calc R U P B 3
H40C H 0.238498 0.544091 0.078319 0.108 Uiso 0.76 1 calc R U P B 3
C38B C 0.1987(15) 0.4067(7) 0.1427(15) 0.067(7) Uani 0.24 1 d D U P B 4
H38D H 0.186270 0.388657 0.086856 0.101 Uiso 0.24 1 calc R U P B 4
H38E H 0.136742 0.418397 0.145575 0.101 Uiso 0.24 1 calc R U P B 4
H38F H 0.232063 0.375315 0.186616 0.101 Uiso 0.24 1 calc R U P B 4
C39B C 0.2063(16) 0.5132(10) 0.0872(12) 0.077(8) Uani 0.24 1 d D U P B 4
H39D H 0.250887 0.546172 0.084177 0.115 Uiso 0.24 1 calc R U P B 4
H39E H 0.154587 0.532582 0.100476 0.115 Uiso 0.24 1 calc R U P B 4
H39F H 0.177562 0.491265 0.032649 0.115 Uiso 0.24 1 calc R U P B 4
C40B C 0.279(2) 0.4964(14) 0.2414(11) 0.107(11) Uani 0.24 1 d D U P B 4
H40D H 0.322387 0.469977 0.287705 0.161 Uiso 0.24 1 calc R U P B 4
H40E H 0.215913 0.500546 0.246614 0.161 Uiso 0.24 1 calc R U P B 4
H40F H 0.307468 0.538427 0.244407 0.161 Uiso 0.24 1 calc R U P B 4
C41 C 0.7008(3) 0.39498(16) 0.2465(2) 0.0317(9) Uani 1 1 d . . . . .
C42 C 0.6445(3) 0.41200(16) 0.1620(2) 0.0303(9) Uani 1 1 d . . . . .
C43 C 0.6887(3) 0.42381(17) 0.1059(3) 0.0398(10) Uani 1 1 d . . . . .
H43 H 0.650394 0.432811 0.048028 0.048 Uiso 1 1 calc R U . . .
C44 C 0.7893(3) 0.42227(18) 0.1355(3) 0.0444(11) Uani 1 1 d . . . . .
H44 H 0.819104 0.430746 0.097124 0.053 Uiso 1 1 calc R U . . .
C45 C 0.8483(3) 0.40877(17) 0.2195(3) 0.0396(10) Uani 1 1 d . . . . .
C46 C 0.8018(3) 0.39387(17) 0.2739(3) 0.0384(10) Uani 1 1 d . . . . .
H46 H 0.840394 0.382735 0.331008 0.046 Uiso 1 1 calc R U . . .
C47 C 0.9593(3) 0.41453(19) 0.2513(3) 0.0483(12) Uani 1 1 d . . . . .
C48 C 0.9851(3) 0.4823(2) 0.2368(3) 0.0722(15) Uani 1 1 d . . . . .
H48A H 0.958545 0.491287 0.175938 0.108 Uiso 1 1 calc R U . . .
H48B H 1.056086 0.487139 0.260265 0.108 Uiso 1 1 calc R U . . .
H48C H 0.957370 0.511977 0.264984 0.108 Uiso 1 1 calc R U . . .
C49 C 0.9987(3) 0.3688(2) 0.2031(3) 0.0687(14) Uani 1 1 d . . . . .
H49A H 0.979876 0.325400 0.209873 0.103 Uiso 1 1 calc R U . . .
H49B H 1.069805 0.371952 0.225690 0.103 Uiso 1 1 calc R U . . .
H49C H 0.971457 0.380008 0.142819 0.103 Uiso 1 1 calc R U . . .
C50 C 1.0113(3) 0.4002(3) 0.3460(3) 0.0757(15) Uani 1 1 d . . . . .
H50A H 0.989560 0.430191 0.378276 0.114 Uiso 1 1 calc R U . . .
H50B H 1.081805 0.404340 0.363060 0.114 Uiso 1 1 calc R U . . .
H50C H 0.995928 0.356929 0.357150 0.114 Uiso 1 1 calc R U . . .
K1 K 0.35350(7) 0.31249(4) 0.05314(6) 0.0475(3) Uani 1 1 d . . . . .
O1 O 0.2625(2) 0.25405(15) 0.13467(19) 0.0687(9) Uani 1 1 d . . . . .
C11T C 0.1656(4) 0.2438(2) 0.1288(3) 0.0708(14) Uani 1 1 d . . . . .
H11A H 0.117615 0.251864 0.070455 0.085 Uiso 1 1 calc R U . . .
H11B H 0.151109 0.272070 0.168159 0.085 Uiso 1 1 calc R U . . .
C12T C 0.1623(5) 0.1751(3) 0.1527(4) 0.0937(18) Uani 1 1 d . . . . .
H12A H 0.122605 0.170103 0.186632 0.112 Uiso 1 1 calc R U . . .
H12B H 0.134343 0.148223 0.101525 0.112 Uiso 1 1 calc R U . . .
C13T C 0.2667(6) 0.1578(3) 0.2040(4) 0.117(2) Uani 1 1 d . . . . .
H13A H 0.277040 0.149229 0.263526 0.141 Uiso 1 1 calc R U . . .
H13B H 0.284930 0.119482 0.180434 0.141 Uiso 1 1 calc R U . . .
C14T C 0.3255(4) 0.2127(3) 0.1991(3) 0.0952(19) Uani 1 1 d . . . . .
H14A H 0.352742 0.235020 0.254242 0.114 Uiso 1 1 calc R U . . .
H14B H 0.380125 0.198525 0.184730 0.114 Uiso 1 1 calc R U . . .
O2 O 0.4861(2) 0.22492(15) 0.0862(2) 0.0756(10) Uani 1 1 d . . . . .
C21T C 0.4695(4) 0.1615(3) 0.0554(5) 0.124(3) Uani 1 1 d . . . . .
H21A H 0.415943 0.142241 0.067189 0.149 Uiso 1 1 calc R U . . .
H21B H 0.451157 0.160973 -0.006615 0.149 Uiso 1 1 calc R U . . .
C22T C 0.5565(6) 0.1269(3) 0.0968(5) 0.139(3) Uani 1 1 d . . . . .
H22A H 0.568602 0.098308 0.056442 0.166 Uiso 1 1 calc R U . . .
H22B H 0.552325 0.101173 0.143309 0.166 Uiso 1 1 calc R U . . .
C23T C 0.6323(5) 0.1726(3) 0.1294(5) 0.127(3) Uani 1 1 d . . . . .
H23A H 0.663150 0.180154 0.088882 0.153 Uiso 1 1 calc R U . . .
H23B H 0.682787 0.158197 0.183871 0.153 Uiso 1 1 calc R U . . .
C24T C 0.5848(5) 0.2304(3) 0.1413(3) 0.101(2) Uani 1 1 d . . . . .
H24A H 0.591578 0.233890 0.200772 0.122 Uiso 1 1 calc R U . . .
H24B H 0.614219 0.268345 0.127193 0.122 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 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
C1 B1 C11 116.5(3) . . ?
C1 B1 C21 126.5(3) . . ?
C11 B1 C21 100.0(3) . . ?
C1 B1 H1B 104.9(10) . . ?
C11 B1 H1B 101.9(10) . . ?
C21 B1 H1B 104.0(10) . . ?
C2 B2 C31 128.0(3) . . ?
C2 B2 C41 118.8(3) . . ?
C31 B2 C41 99.6(3) . . ?
C2 B2 H1B 103.7(10) . . ?
C31 B2 H1B 97.2(10) . . ?
C41 B2 H1B 105.8(10) . . ?
C2 C1 B1 110.8(3) . . ?
C2 C1 H1 124.6 . . ?
B1 C1 H1 124.6 . . ?
C1 C2 C3 126.4(4) . . ?
C1 C2 B2 107.5(3) . . ?
C3 C2 B2 126.0(3) . . ?
C4 C3 C2 110.7(3) . . ?
C4 C3 C6 108.1(4) . . ?
C2 C3 C6 112.5(3) . . ?
C4 C3 C5 108.3(4) . . ?
C2 C3 C5 108.6(3) . . ?
C6 C3 C5 108.5(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C16 C11 C12 118.2(3) . . ?
C16 C11 B1 131.2(3) . . ?
C12 C11 B1 109.9(3) . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 C22 129.5(3) . . ?
C11 C12 C22 110.3(3) . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 122.7(3) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C16 116.7(3) . . ?
C14 C15 C17 121.7(3) . . ?
C16 C15 C17 121.6(3) . . ?
C11 C16 C15 122.6(3) . . ?
C11 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C19A C17 C20A 115.9(8) . . ?
C20B C17 C18B 107.5(10) . . ?
C19A C17 C15 110.8(4) . . ?
C20A C17 C15 111.2(6) . . ?
C20B C17 C15 114.5(9) . . ?
C18B C17 C15 116.0(5) . . ?
C19A C17 C18A 109.0(7) . . ?
C20A C17 C18A 104.6(7) . . ?
C15 C17 C18A 104.5(4) . . ?
C20B C17 C19B 103.9(11) . . ?
C18B C17 C19B 105.6(9) . . ?
C15 C17 C19B 108.4(5) . . ?
C17 C18A H18A 109.5 . . ?
C17 C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17 C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17 C19A H19A 109.5 . . ?
C17 C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17 C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17 C20A H20A 109.5 . . ?
C17 C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C17 C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C17 C18B H18D 109.5 . . ?
C17 C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17 C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17 C19B H19D 109.5 . . ?
C17 C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17 C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17 C20B H20D 109.5 . . ?
C17 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C26 C21 C22 117.9(3) . . ?
C26 C21 B1 133.3(3) . . ?
C22 C21 B1 108.8(3) . . ?
C26 C21 K1 80.1(2) . 4_666 ?
C22 C21 K1 79.9(2) . 4_666 ?
B1 C21 K1 108.7(2) . 4_666 ?
C23 C22 C21 120.3(3) . . ?
C23 C22 C12 128.7(3) . . ?
C21 C22 C12 111.0(3) . . ?
C23 C22 K1 83.4(2) . 4_666 ?
C21 C22 K1 74.30(19) . 4_666 ?
C12 C22 K1 110.1(2) . 4_666 ?
C22 C23 C24 119.9(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 121.6(3) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 117.3(3) . . ?
C24 C25 C27 122.2(3) . . ?
C26 C25 C27 120.5(3) . . ?
C21 C26 C25 122.9(3) . . ?
C21 C26 K1 74.7(2) . 4_666 ?
C25 C26 K1 84.8(2) . 4_666 ?
C21 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
K1 C26 H26 111.8 4_666 . ?
C28 C27 C30 109.3(4) . . ?
C28 C27 C25 113.3(3) . . ?
C30 C27 C25 109.3(3) . . ?
C28 C27 C29 107.1(4) . . ?
C30 C27 C29 109.7(4) . . ?
C25 C27 C29 108.1(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 117.5(3) . . ?
C36 C31 B2 132.6(3) . . ?
C32 C31 B2 109.6(3) . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 C42 128.9(3) . . ?
C31 C32 C42 110.3(3) . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 K1 91.7(2) . . ?
C34 C33 K1 73.4(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
K1 C33 H33 104.8 . . ?
C35 C34 C33 121.2(3) . . ?
C35 C34 K1 86.9(2) . . ?
C33 C34 K1 80.8(2) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
K1 C34 H34 102.7 . . ?
C34 C35 C36 117.6(3) . . ?
C34 C35 C37 120.0(3) . . ?
C36 C35 C37 122.3(3) . . ?
C31 C36 C35 122.7(3) . . ?
C31 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C39A C37 C38A 109.3(5) . . ?
C38B C37 C40B 110.3(15) . . ?
C38B C37 C39B 107.2(14) . . ?
C40B C37 C39B 107.1(15) . . ?
C39A C37 C40A 109.5(5) . . ?
C38A C37 C40A 106.8(5) . . ?
C39A C37 C35 109.9(4) . . ?
C38A C37 C35 112.8(4) . . ?
C38B C37 C35 108.9(9) . . ?
C40B C37 C35 111.0(12) . . ?
C39B C37 C35 112.4(9) . . ?
C40A C37 C35 108.5(3) . . ?
C37 C38A H38A 109.5 . . ?
C37 C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37 C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37 C39A H39A 109.5 . . ?
C37 C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37 C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37 C40A H40A 109.5 . . ?
C37 C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C37 C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C37 C38B H38D 109.5 . . ?
C37 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37 C39B H39D 109.5 . . ?
C37 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37 C40B H40D 109.5 . . ?
C37 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C37 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C46 C41 C42 118.5(3) . . ?
C46 C41 B2 131.5(4) . . ?
C42 C41 B2 109.5(3) . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 C32 128.2(4) . . ?
C41 C42 C32 111.0(3) . . ?
C44 C43 C42 119.1(4) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 122.4(4) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 H44 118.8 . . ?
C44 C45 C46 117.4(4) . . ?
C44 C45 C47 120.3(4) . . ?
C46 C45 C47 122.2(4) . . ?
C41 C46 C45 121.8(4) . . ?
C41 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C48 C47 C50 107.7(4) . . ?
C48 C47 C45 108.9(3) . . ?
C50 C47 C45 112.6(3) . . ?
C48 C47 C49 108.9(3) . . ?
C50 C47 C49 108.0(4) . . ?
C45 C47 C49 110.6(4) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O2 K1 O1 93.56(11) . . ?
O2 K1 C34 129.93(11) . . ?
O1 K1 C34 115.68(10) . . ?
O2 K1 C21 98.23(10) . 4_565 ?
O1 K1 C21 95.98(10) . 4_565 ?
C34 K1 C21 116.55(10) . 4_565 ?
O2 K1 C33 105.70(11) . . ?
O1 K1 C33 134.61(10) . . ?
C34 K1 C33 25.83(9) . . ?
C21 K1 C33 120.50(10) 4_565 . ?
O2 K1 C26 83.93(10) . 4_565 ?
O1 K1 C26 117.63(10) . 4_565 ?
C34 K1 C26 112.49(10) . 4_565 ?
C21 K1 C26 25.25(9) 4_565 4_565 ?
C33 K1 C26 105.20(10) . 4_565 ?
O2 K1 C22 123.95(10) . 4_565 ?
O1 K1 C22 94.73(10) . 4_565 ?
C34 K1 C22 94.64(10) . 4_565 ?
C21 K1 C22 25.76(9) 4_565 4_565 ?
C33 K1 C22 106.79(10) . 4_565 ?
C26 K1 C22 43.99(9) 4_565 4_565 ?
C11T O1 C14T 107.4(4) . . ?
C11T O1 K1 139.7(3) . . ?
C14T O1 K1 112.3(3) . . ?
O1 C11T C12T 105.6(4) . . ?
O1 C11T H11A 110.6 . . ?
C12T C11T H11A 110.6 . . ?
O1 C11T H11B 110.6 . . ?
C12T C11T H11B 110.6 . . ?
H11A C11T H11B 108.8 . . ?
C13T C12T C11T 104.7(5) . . ?
C13T C12T H12A 110.8 . . ?
C11T C12T H12A 110.8 . . ?
C13T C12T H12B 110.8 . . ?
C11T C12T H12B 110.8 . . ?
H12A C12T H12B 108.9 . . ?
C14T C13T C12T 106.2(5) . . ?
C14T C13T H13A 110.5 . . ?
C12T C13T H13A 110.5 . . ?
C14T C13T H13B 110.5 . . ?
C12T C13T H13B 110.5 . . ?
H13A C13T H13B 108.7 . . ?
O1 C14T C13T 107.3(5) . . ?
O1 C14T H14A 110.2 . . ?
C13T C14T H14A 110.2 . . ?
O1 C14T H14B 110.2 . . ?
C13T C14T H14B 110.2 . . ?
H14A C14T H14B 108.5 . . ?
C24T O2 C21T 108.0(4) . . ?
C24T O2 K1 126.4(3) . . ?
C21T O2 K1 125.5(3) . . ?
C22T C21T O2 107.9(5) . . ?
C22T C21T H21A 110.1 . . ?
O2 C21T H21A 110.1 . . ?
C22T C21T H21B 110.1 . . ?
O2 C21T H21B 110.1 . . ?
H21A C21T H21B 108.4 . . ?
C21T C22T C23T 106.2(6) . . ?
C21T C22T H22A 110.5 . . ?
C23T C22T H22A 110.5 . . ?
C21T C22T H22B 110.5 . . ?
C23T C22T H22B 110.5 . . ?
H22A C22T H22B 108.7 . . ?
C22T C23T C24T 105.3(5) . . ?
C22T C23T H23A 110.7 . . ?
C24T C23T H23A 110.7 . . ?
C22T C23T H23B 110.7 . . ?
C24T C23T H23B 110.7 . . ?
H23A C23T H23B 108.8 . . ?
O2 C24T C23T 105.9(4) . . ?
O2 C24T H24A 110.5 . . ?
C23T C24T H24A 110.5 . . ?
O2 C24T H24B 110.5 . . ?
C23T C24T H24B 110.5 . . ?
H24A C24T H24B 108.7 . . ?
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
B1 C1 1.580(6) . ?
B1 C11 1.608(5) . ?
B1 C21 1.619(5) . ?
B1 H1B 1.43(3) . ?
B2 C2 1.594(6) . ?
B2 C31 1.616(6) . ?
B2 C41 1.624(5) . ?
B2 H1B 1.49(2) . ?
C1 C2 1.340(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.521(5) . ?
C3 C4 1.514(6) . ?
C3 C6 1.522(6) . ?
C3 C5 1.532(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C11 C16 1.391(5) . ?
C11 C12 1.405(5) . ?
C12 C13 1.388(5) . ?
C12 C22 1.479(5) . ?
C13 C14 1.381(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(5) . ?
C15 C17 1.537(5) . ?
C16 H16 0.9500 . ?
C17 C19A 1.446(9) . ?
C17 C20A 1.474(14) . ?
C17 C20B 1.51(2) . ?
C17 C18B 1.526(12) . ?
C17 C18A 1.578(9) . ?
C17 C19B 1.621(12) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21 C26 1.386(5) . ?
C21 C22 1.415(5) . ?
C21 K1 3.135(4) 4_666 ?
C22 C23 1.388(5) . ?
C22 K1 3.206(4) 4_666 ?
C23 C24 1.394(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(5) . ?
C25 C27 1.524(5) . ?
C26 K1 3.202(4) 4_666 ?
C26 H26 0.9500 . ?
C27 C28 1.506(5) . ?
C27 C30 1.506(6) . ?
C27 C29 1.537(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.388(5) . ?
C31 C32 1.418(5) . ?
C32 C33 1.377(5) . ?
C32 C42 1.480(5) . ?
C33 C34 1.391(5) . ?
C33 K1 3.152(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(5) . ?
C34 K1 3.061(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.402(5) . ?
C35 C37 1.536(4) . ?
C36 H36 0.9500 . ?
C37 C39A 1.522(5) . ?
C37 C38A 1.526(5) . ?
C37 C38B 1.528(8) . ?
C37 C40B 1.528(8) . ?
C37 C39B 1.532(8) . ?
C37 C40A 1.532(5) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41 C46 1.395(5) . ?
C41 C42 1.407(5) . ?
C42 C43 1.393(5) . ?
C43 C44 1.385(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.407(5) . ?
C45 C47 1.534(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.528(6) . ?
C47 C50 1.531(6) . ?
C47 C49 1.534(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
K1 O2 2.605(3) . ?
K1 O1 2.620(3) . ?
O1 C11T 1.430(5) . ?
O1 C14T 1.432(6) . ?
C11T C12T 1.513(7) . ?
C11T H11A 0.9900 . ?
C11T H11B 0.9900 . ?
C12T C13T 1.504(8) . ?
C12T H12A 0.9900 . ?
C12T H12B 0.9900 . ?
C13T C14T 1.479(7) . ?
C13T H13A 0.9900 . ?
C13T H13B 0.9900 . ?
C14T H14A 0.9900 . ?
C14T H14B 0.9900 . ?
O2 C24T 1.408(6) . ?
O2 C21T 1.426(6) . ?
C21T C22T 1.413(8) . ?
C21T H21A 0.9900 . ?
C21T H21B 0.9900 . ?
C22T C23T 1.424(8) . ?
C22T H22A 0.9900 . ?
C22T H22B 0.9900 . ?
C23T C24T 1.466(7) . ?
C23T H23A 0.9900 . ?
C23T H23B 0.9900 . ?
C24T H24A 0.9900 . ?
C24T H24B 0.9900 . ?
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
C11 B1 C1 C2 -107.6(4) . . . . ?
C21 B1 C1 C2 124.8(4) . . . . ?
B1 C1 C2 C3 170.7(3) . . . . ?
B1 C1 C2 B2 -12.4(4) . . . . ?
C31 B2 C2 C1 126.6(4) . . . . ?
C41 B2 C2 C1 -101.1(4) . . . . ?
C31 B2 C2 C3 -56.5(5) . . . . ?
C41 B2 C2 C3 75.8(5) . . . . ?
C1 C2 C3 C4 125.3(5) . . . . ?
B2 C2 C3 C4 -51.0(5) . . . . ?
C1 C2 C3 C6 4.2(6) . . . . ?
B2 C2 C3 C6 -172.1(4) . . . . ?
C1 C2 C3 C5 -116.0(5) . . . . ?
B2 C2 C3 C5 67.7(5) . . . . ?
C1 B1 C11 C16 33.3(6) . . . . ?
C21 B1 C11 C16 173.0(4) . . . . ?
C1 B1 C11 C12 -137.0(3) . . . . ?
C21 B1 C11 C12 2.8(4) . . . . ?
C16 C11 C12 C13 1.9(5) . . . . ?
B1 C11 C12 C13 173.6(3) . . . . ?
C16 C11 C12 C22 -175.0(3) . . . . ?
B1 C11 C12 C22 -3.3(4) . . . . ?
C11 C12 C13 C14 -1.7(5) . . . . ?
C22 C12 C13 C14 174.5(4) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C13 C14 C15 C16 1.0(6) . . . . ?
C13 C14 C15 C17 -177.8(4) . . . . ?
C12 C11 C16 C15 -0.7(5) . . . . ?
B1 C11 C16 C15 -170.3(4) . . . . ?
C14 C15 C16 C11 -0.7(5) . . . . ?
C17 C15 C16 C11 178.1(3) . . . . ?
C14 C15 C17 C19A -130.1(8) . . . . ?
C16 C15 C17 C19A 51.1(8) . . . . ?
C14 C15 C17 C20A 0.3(8) . . . . ?
C16 C15 C17 C20A -178.4(7) . . . . ?
C14 C15 C17 C20B 39.8(11) . . . . ?
C16 C15 C17 C20B -139.0(10) . . . . ?
C14 C15 C17 C18B 165.8(9) . . . . ?
C16 C15 C17 C18B -12.9(10) . . . . ?
C14 C15 C17 C18A 112.6(5) . . . . ?
C16 C15 C17 C18A -66.1(6) . . . . ?
C14 C15 C17 C19B -75.7(9) . . . . ?
C16 C15 C17 C19B 105.6(8) . . . . ?
C1 B1 C21 C26 -46.8(6) . . . . ?
C11 B1 C21 C26 179.3(4) . . . . ?
C1 B1 C21 C22 132.7(4) . . . . ?
C11 B1 C21 C22 -1.3(4) . . . . ?
C1 B1 C21 K1 47.2(4) . . . 4_666 ?
C11 B1 C21 K1 -86.7(3) . . . 4_666 ?
C26 C21 C22 C23 0.6(5) . . . . ?
B1 C21 C22 C23 -179.0(3) . . . . ?
K1 C21 C22 C23 -72.5(3) 4_666 . . . ?
C26 C21 C22 C12 179.0(3) . . . . ?
B1 C21 C22 C12 -0.5(4) . . . . ?
K1 C21 C22 C12 106.0(3) 4_666 . . . ?
C26 C21 C22 K1 73.0(3) . . . 4_666 ?
B1 C21 C22 K1 -106.5(3) . . . 4_666 ?
C13 C12 C22 C23 4.2(6) . . . . ?
C11 C12 C22 C23 -179.3(4) . . . . ?
C13 C12 C22 C21 -174.1(4) . . . . ?
C11 C12 C22 C21 2.4(4) . . . . ?
C13 C12 C22 K1 -93.7(4) . . . 4_666 ?
C11 C12 C22 K1 82.7(3) . . . 4_666 ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C12 C22 C23 C24 -178.8(3) . . . . ?
K1 C22 C23 C24 -68.1(3) 4_666 . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C23 C24 C25 C26 0.9(5) . . . . ?
C23 C24 C25 C27 -179.1(4) . . . . ?
C22 C21 C26 C25 0.2(5) . . . . ?
B1 C21 C26 C25 179.6(4) . . . . ?
K1 C21 C26 C25 73.2(3) 4_666 . . . ?
C22 C21 C26 K1 -73.0(3) . . . 4_666 ?
B1 C21 C26 K1 106.4(4) . . . 4_666 ?
C24 C25 C26 C21 -1.0(5) . . . . ?
C27 C25 C26 C21 179.1(3) . . . . ?
C24 C25 C26 K1 67.0(3) . . . 4_666 ?
C27 C25 C26 K1 -113.0(3) . . . 4_666 ?
C24 C25 C27 C28 1.0(6) . . . . ?
C26 C25 C27 C28 -179.1(4) . . . . ?
C24 C25 C27 C30 123.2(5) . . . . ?
C26 C25 C27 C30 -56.9(5) . . . . ?
C24 C25 C27 C29 -117.6(4) . . . . ?
C26 C25 C27 C29 62.4(5) . . . . ?
C2 B2 C31 C36 -33.0(6) . . . . ?
C41 B2 C31 C36 -171.9(4) . . . . ?
C2 B2 C31 C32 141.2(4) . . . . ?
C41 B2 C31 C32 2.3(4) . . . . ?
C36 C31 C32 C33 -0.6(5) . . . . ?
B2 C31 C32 C33 -175.9(3) . . . . ?
C36 C31 C32 C42 173.8(3) . . . . ?
B2 C31 C32 C42 -1.5(4) . . . . ?
C31 C32 C33 C34 2.8(5) . . . . ?
C42 C32 C33 C34 -170.4(3) . . . . ?
C31 C32 C33 K1 -68.9(3) . . . . ?
C42 C32 C33 K1 117.8(3) . . . . ?
C32 C33 C34 C35 -1.6(5) . . . . ?
K1 C33 C34 C35 80.6(3) . . . . ?
C32 C33 C34 K1 -82.2(3) . . . . ?
C33 C34 C35 C36 -1.8(5) . . . . ?
K1 C34 C35 C36 75.4(3) . . . . ?
C33 C34 C35 C37 176.2(3) . . . . ?
K1 C34 C35 C37 -106.6(3) . . . . ?
C32 C31 C36 C35 -2.9(5) . . . . ?
B2 C31 C36 C35 171.0(4) . . . . ?
C34 C35 C36 C31 4.1(5) . . . . ?
C37 C35 C36 C31 -173.8(3) . . . . ?
C34 C35 C37 C39A 61.7(5) . . . . ?
C36 C35 C37 C39A -120.4(5) . . . . ?
C34 C35 C37 C38A -176.1(5) . . . . ?
C36 C35 C37 C38A 1.8(6) . . . . ?
C34 C35 C37 C38B 99.5(10) . . . . ?
C36 C35 C37 C38B -82.6(11) . . . . ?
C34 C35 C37 C40B -138.9(14) . . . . ?
C36 C35 C37 C40B 39.0(14) . . . . ?
C34 C35 C37 C39B -19.1(12) . . . . ?
C36 C35 C37 C39B 158.8(11) . . . . ?
C34 C35 C37 C40A -58.0(5) . . . . ?
C36 C35 C37 C40A 119.9(5) . . . . ?
C2 B2 C41 C46 25.4(6) . . . . ?
C31 B2 C41 C46 169.1(4) . . . . ?
C2 B2 C41 C42 -146.2(3) . . . . ?
C31 B2 C41 C42 -2.5(4) . . . . ?
C46 C41 C42 C43 3.7(5) . . . . ?
B2 C41 C42 C43 176.5(3) . . . . ?
C46 C41 C42 C32 -171.0(3) . . . . ?
B2 C41 C42 C32 1.8(4) . . . . ?
C33 C32 C42 C43 -0.6(6) . . . . ?
C31 C32 C42 C43 -174.5(3) . . . . ?
C33 C32 C42 C41 173.6(3) . . . . ?
C31 C32 C42 C41 -0.2(4) . . . . ?
C41 C42 C43 C44 -3.8(5) . . . . ?
C32 C42 C43 C44 169.9(3) . . . . ?
C42 C43 C44 C45 0.6(6) . . . . ?
C43 C44 C45 C46 2.6(6) . . . . ?
C43 C44 C45 C47 -173.5(3) . . . . ?
C42 C41 C46 C45 -0.5(5) . . . . ?
B2 C41 C46 C45 -171.4(4) . . . . ?
C44 C45 C46 C41 -2.6(5) . . . . ?
C47 C45 C46 C41 173.4(3) . . . . ?
C44 C45 C47 C48 58.4(5) . . . . ?
C46 C45 C47 C48 -117.4(4) . . . . ?
C44 C45 C47 C50 177.8(4) . . . . ?
C46 C45 C47 C50 1.9(5) . . . . ?
C44 C45 C47 C49 -61.2(5) . . . . ?
C46 C45 C47 C49 122.9(4) . . . . ?
C14T O1 C11T C12T -30.5(5) . . . . ?
K1 O1 C11T C12T 139.3(4) . . . . ?
O1 C11T C12T C13T 22.4(6) . . . . ?
C11T C12T C13T C14T -6.5(7) . . . . ?
C11T O1 C14T C13T 26.5(6) . . . . ?
K1 O1 C14T C13T -146.3(4) . . . . ?
C12T C13T C14T O1 -11.6(7) . . . . ?
C24T O2 C21T C22T 4.5(8) . . . . ?
K1 O2 C21T C22T -172.0(5) . . . . ?
O2 C21T C22T C23T -19.2(9) . . . . ?
C21T C22T C23T C24T 26.0(9) . . . . ?
C21T O2 C24T C23T 11.6(7) . . . . ?
K1 O2 C24T C23T -172.0(4) . . . . ?
C22T C23T C24T O2 -23.2(8) . . . . ?
