#------------------------------------------------------------------------------
#$Date: 2024-04-05 00:21:18 +0200 (Fri 05 de Apr de 2024) $
#$Revision: 290795 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/10/1571020.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_1571020
loop_
_publ_author_name
'Durin, Gabriel'
'Romero, R. Martin'
'Godou, Timothé'
'Chauvier, Clément'
'Thuéry, Pierre'
'Nicolas, Emmanuel'
'Cantat, Thibault'
_publ_section_title
;
 Formoxyboranes as hydroborane surrogates for the catalytic reduction of
 carbonyls through transfer hydroboration
;
_journal_issue                   7
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              1848
_journal_page_last               1853
_journal_paper_doi               10.1039/D3CY01702H
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C94 H170 B6 O16'
_chemical_formula_weight         1621.15
_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           SHELXL-2014
_audit_update_record
;
2023-07-25 deposited with the CCDC.	2024-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                97.730(3)
_cell_angle_beta                 108.931(2)
_cell_angle_gamma                98.573(3)
_cell_formula_units_Z            1
_cell_length_a                   11.5184(6)
_cell_length_b                   14.6526(7)
_cell_length_c                   16.1480(9)
_cell_measurement_reflns_used    123007
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      3.01
_cell_volume                     2500.0(2)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'2 φ and 11 ω scans with 2° steps (672 frames)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            123007
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         3.008
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_description       irregular
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         9438
_refine_ls_number_restraints     212
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0643
_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)+(0.1126P)²+0.5003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1854
_refine_ls_wR_factor_ref         0.2003
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7006
_reflns_number_total             9438
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cy01702h3.cif
_cod_data_source_block           hexamer
_cod_depositor_comments
'Adding full bibliography for 1571020--1571024.cif.'
_cod_database_code               1571020
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
O1 O 0.47012(12) 0.23120(8) 0.37864(8) 0.0452(3) Uani 1 1 d . . . . .
O2 O 0.45372(11) 0.34135(8) 0.30089(8) 0.0409(3) Uani 1 1 d . . . . .
O3 O 0.45373(12) 0.49058(8) 0.25324(8) 0.0408(3) Uani 1 1 d . . . . .
O4 O 0.46819(14) 0.61472(8) 0.35259(8) 0.0499(3) Uani 1 1 d . . . . .
O5 O 0.48822(12) 0.78237(8) 0.37264(8) 0.0426(3) Uani 1 1 d . . . . .
O6 O 0.50196(12) 0.85690(8) 0.50268(8) 0.0439(3) Uani 1 1 d . . . . .
B1 B 0.4967(2) 0.13288(14) 0.40033(13) 0.0433(5) Uani 1 1 d . . . . .
B2 B 0.4446(2) 0.38468(14) 0.21638(13) 0.0403(4) Uani 1 1 d . . . . .
B3 B 0.4603(2) 0.69423(13) 0.29690(13) 0.0395(4) Uani 1 1 d . . . . .
C1 C 0.48178(17) 0.26332(12) 0.31278(11) 0.0406(4) Uani 1 1 d . . . . .
H1 H 0.5115 0.2290 0.2724 0.049 Uiso 1 1 calc R U . . .
C2 C 0.46470(19) 0.52829(12) 0.32931(12) 0.0453(4) Uani 1 1 d . . . . .
H2 H 0.4709 0.4899 0.3729 0.054 Uiso 1 1 calc R U . . .
C3 C 0.48831(16) 0.78167(12) 0.44977(11) 0.0396(4) Uani 1 1 d . . . . .
H3 H 0.4779 0.7234 0.4688 0.048 Uiso 1 1 calc R U . . .
C4 C 0.63289(19) 0.12334(12) 0.39990(13) 0.0465(4) Uani 1 1 d . . . . .
H4 H 0.6298 0.1197 0.3369 0.056 Uiso 1 1 calc R U . . .
C5 C 0.7380(2) 0.20751(15) 0.45737(16) 0.0596(5) Uani 1 1 d . . . . .
H5A H 0.7182 0.2655 0.4358 0.072 Uiso 1 1 calc R U . . .
H5B H 0.7407 0.2149 0.5198 0.072 Uiso 1 1 calc R U . . .
C6 C 0.8665(2) 0.19698(19) 0.4554(2) 0.0765(7) Uani 1 1 d . . . . .
H6A H 0.8675 0.1976 0.3944 0.092 Uiso 1 1 calc R U . . .
H6B H 0.9306 0.2511 0.4965 0.092 Uiso 1 1 calc R U . . .
C7 C 0.8992(3) 0.1063(2) 0.4827(2) 0.0878(8) Uani 1 1 d . . . . .
H7A H 0.9097 0.1093 0.5464 0.105 Uiso 1 1 calc R U . . .
H7B H 0.9798 0.0990 0.4756 0.105 Uiso 1 1 calc R U . . .
C8 C 0.7970(3) 0.02163(19) 0.4260(2) 0.0817(8) Uani 1 1 d . . . . .
H8A H 0.7945 0.0139 0.3636 0.098 Uiso 1 1 calc R U . . .
H8B H 0.8176 -0.0358 0.4483 0.098 Uiso 1 1 calc R U . . .
C9 C 0.6690(2) 0.03247(15) 0.42827(17) 0.0594(5) Uani 1 1 d . . . . .
H9A H 0.6688 0.0324 0.4895 0.071 Uiso 1 1 calc R U . . .
H9B H 0.6051 -0.0222 0.3880 0.071 Uiso 1 1 calc R U . . .
C10 C 0.37592(19) 0.05274(13) 0.34141(12) 0.0483(5) Uani 1 1 d . . . . .
H10 H 0.3879 -0.0053 0.3667 0.058 Uiso 1 1 calc R U . . .
C11 C 0.3623(3) 0.02672(16) 0.24290(14) 0.0661(6) Uani 1 1 d . . . . .
H11A H 0.4385 0.0056 0.2391 0.079 Uiso 1 1 calc R U . . .
H11B H 0.3553 0.0832 0.2157 0.079 Uiso 1 1 calc R U . . .
C12 C 0.2464(3) -0.05178(19) 0.18988(18) 0.0860(9) Uani 1 1 d . . . . .
H12A H 0.2377 -0.0629 0.1261 0.103 Uiso 1 1 calc R U . . .
H12B H 0.2588 -0.1108 0.2118 0.103 Uiso 1 1 calc R U . . .
C13 C 0.1274(3) -0.0276(2) 0.19829(19) 0.0882(9) Uani 1 1 d . . . . .
H13A H 0.0566 -0.0814 0.1664 0.106 Uiso 1 1 calc R U . . .
H13B H 0.1093 0.0271 0.1701 0.106 Uiso 1 1 calc R U . . .
C14 C 0.1392(2) -0.0046(2) 0.29512(19) 0.0814(8) Uani 1 1 d . . . . .
H14A H 0.1483 -0.0614 0.3216 0.098 Uiso 1 1 calc R U . . .
H14B H 0.0620 0.0146 0.2990 0.098 Uiso 1 1 calc R U . . .
C15 C 0.2520(2) 0.07434(17) 0.34790(17) 0.0656(6) Uani 1 1 d . . . . .
H15A H 0.2593 0.0854 0.4114 0.079 Uiso 1 1 calc R U . . .
H15B H 0.2380 0.1329 0.3255 0.079 Uiso 1 1 calc R U . . .
C16 C 0.5629(2) 0.37796(14) 0.18613(14) 0.0512(5) Uani 1 1 d . . . . .
H16 H 0.5583 0.3097 0.1650 0.061 Uiso 1 1 calc R U . . .
C17 C 0.5561(3) 0.42671(18) 0.10673(19) 0.0790(8) Uani 1 1 d . . . . .
H17A H 0.4764 0.3983 0.0569 0.095 Uiso 1 1 calc R U . . .
H17B H 0.5565 0.4942 0.1245 0.095 Uiso 1 1 calc R U . . .
C18 C 0.6664(4) 0.4177(2) 0.0749(3) 0.1122(13) Uani 1 1 d . . . . .
H18A H 0.6588 0.3509 0.0490 0.135 Uiso 1 1 calc R U . . .
H18B H 0.6627 0.4546 0.0274 0.135 Uiso 1 1 calc R U . . .
C19 C 0.7917(5) 0.4521(3) 0.1500(4) 0.143(2) Uani 1 1 d . . . . .
H19A H 0.8048 0.5210 0.1701 0.171 Uiso 1 1 calc R U . . .
H19B H 0.8595 0.4398 0.1277 0.171 Uiso 1 1 calc R U . . .
C20 C 0.7990(3) 0.4041(3) 0.2286(3) 0.1196(14) Uani 1 1 d . . . . .
H20A H 0.8794 0.4316 0.2779 0.143 Uiso 1 1 calc R U . . .
H20B H 0.7963 0.3362 0.2106 0.143 Uiso 1 1 calc R U . . .
C21 C 0.6906(2) 0.4157(2) 0.2608(2) 0.0756(7) Uani 1 1 d . . . . .
H21A H 0.6980 0.4833 0.2838 0.091 Uiso 1 1 calc R U . . .
H21B H 0.6958 0.3819 0.3105 0.091 Uiso 1 1 calc R U . . .
C22 C 0.30657(18) 0.34523(13) 0.14401(12) 0.0463(4) Uani 1 1 d . . . . .
H22 H 0.2922 0.3901 0.1020 0.056 Uiso 1 1 calc R U . . .
C23 C 0.2921(2) 0.24809(15) 0.08708(15) 0.0603(6) Uani 1 1 d . . . . .
H23A H 0.3563 0.2515 0.0585 0.072 Uiso 1 1 calc R U . . .
H23B H 0.3067 0.2014 0.1264 0.072 Uiso 1 1 calc R U . . .
C24 C 0.1619(3) 0.21522(19) 0.01491(18) 0.0806(8) Uani 1 1 d . . . . .
H24A H 0.1509 0.2575 -0.0288 0.097 Uiso 1 1 calc R U . . .
H24B H 0.1546 0.1509 -0.0173 0.097 Uiso 1 1 calc R U . . .
C25 C 0.0600(3) 0.2150(2) 0.0550(2) 0.0875(9) Uani 1 1 d . . . . .
H25A H 0.0647 0.1668 0.0928 0.105 Uiso 1 1 calc R U . . .
H25B H -0.0229 0.1977 0.0064 0.105 Uiso 1 1 calc R U . . .
C26 C 0.0716(2) 0.31023(18) 0.11099(18) 0.0727(7) Uani 1 1 d . . . . .
H26A H 0.0070 0.3060 0.1393 0.087 Uiso 1 1 calc R U . . .
H26B H 0.0570 0.3573 0.0721 0.087 Uiso 1 1 calc R U . . .
C27 C 0.20169(19) 0.34195(16) 0.18318(14) 0.0557(5) Uani 1 1 d . . . . .
H27A H 0.2125 0.2981 0.2254 0.067 Uiso 1 1 calc R U . . .
H27B H 0.2084 0.4053 0.2170 0.067 Uiso 1 1 calc R U . . .
C28 C 0.57115(17) 0.70647(13) 0.25746(12) 0.0430(4) Uani 1 1 d . . . . .
H28 H 0.5559 0.6479 0.2125 0.052 Uiso 1 1 calc R U . . .
C29 C 0.5713(2) 0.78883(16) 0.20796(16) 0.0608(6) Uani 1 1 d . . . . .
H29A H 0.5845 0.8483 0.2501 0.073 Uiso 1 1 calc R U . . .
H29B H 0.4887 0.7803 0.1601 0.073 Uiso 1 1 calc R U . . .
C30 C 0.6748(3) 0.7954(2) 0.1670(2) 0.0828(8) Uani 1 1 d . . . . .
H30A H 0.6571 0.7385 0.1206 0.099 Uiso 1 1 calc R U . . .
H30B H 0.6748 0.8508 0.1379 0.099 Uiso 1 1 calc R U . . .
C31 C 0.8030(3) 0.8042(2) 0.2371(2) 0.0876(9) Uani 1 1 d . . . . .
H31A H 0.8665 0.8041 0.2080 0.105 Uiso 1 1 calc R U . . .
H31B H 0.8251 0.8649 0.2796 0.105 Uiso 1 1 calc R U . . .
C32 C 0.8055(2) 0.7247(2) 0.2874(2) 0.0801(8) Uani 1 1 d . . . . .
H32A H 0.8879 0.7355 0.3360 0.096 Uiso 1 1 calc R U . . .
H32B H 0.7952 0.6650 0.2465 0.096 Uiso 1 1 calc R U . . .
C33 C 0.70224(19) 0.71607(17) 0.32710(15) 0.0602(5) Uani 1 1 d . . . . .
H33A H 0.7194 0.7724 0.3740 0.072 Uiso 1 1 calc R U . . .
H33B H 0.7036 0.6604 0.3557 0.072 Uiso 1 1 calc R U . . .
C34 C 0.31932(17) 0.68710(13) 0.23163(13) 0.0460(4) Uani 1 1 d . . . . .
H34 H 0.3168 0.7504 0.2153 0.055 Uiso 1 1 calc R U . . .
C35 C 0.2196(2) 0.6699(2) 0.27394(17) 0.0823(8) Uani 1 1 d . . . . .
H35A H 0.2426 0.7182 0.3289 0.099 Uiso 1 1 calc R U . . .
H35B H 0.2176 0.6076 0.2912 0.099 Uiso 1 1 calc R U . . .
C36 C 0.0884(2) 0.6733(2) 0.2111(2) 0.0907(9) Uani 1 1 d . . . . .
H36A H 0.0265 0.6579 0.2402 0.109 Uiso 1 1 calc R U . . .
H36B H 0.0873 0.7377 0.1991 0.109 Uiso 1 1 calc R U . . .
C37 C 0.0521(2) 0.60510(19) 0.12464(18) 0.0731(7) Uani 1 1 d . . . . .
H37A H -0.0302 0.6118 0.0840 0.088 Uiso 1 1 calc R U . . .
H37B H 0.0434 0.5401 0.1358 0.088 Uiso 1 1 calc R U . . .
C38 C 0.1486(2) 0.6218(2) 0.08079(17) 0.0715(7) Uani 1 1 d . . . . .
H38A H 0.1511 0.6844 0.0640 0.086 Uiso 1 1 calc R U . . .
H38B H 0.1245 0.5737 0.0256 0.086 Uiso 1 1 calc R U . . .
C39 C 0.2775(2) 0.61711(16) 0.14318(13) 0.0561(5) Uani 1 1 d . . . . .
H39A H 0.3392 0.6302 0.1134 0.067 Uiso 1 1 calc R U . . .
H39B H 0.2763 0.5526 0.1554 0.067 Uiso 1 1 calc R U . . .
O7A O 0.3364(5) 0.4485(3) 0.4652(4) 0.0920(13) Uani 0.603(7) 1 d D U P . .
O7B O 0.3008(9) 0.4686(6) 0.4793(8) 0.128(3) Uani 0.397(7) 1 d D U P . .
C40A C 0.2786(5) 0.5249(4) 0.4834(4) 0.0848(15) Uani 0.603(7) 1 d D U P . .
H40A H 0.3155 0.5565 0.5470 0.102 Uiso 0.603(7) 1 d R U P . .
H40B H 0.2870 0.5713 0.4454 0.102 Uiso 0.603(7) 1 d R U P . .
C40B C 0.1858(10) 0.5096(7) 0.4711(9) 0.118(3) Uani 0.397(7) 1 d D U P . .
H40C H 0.1498 0.5261 0.4140 0.141 Uiso 0.397(7) 1 d R U P . .
H40D H 0.2025 0.5631 0.5178 0.141 Uiso 0.397(7) 1 d R U P . .
C41A C 0.1391(7) 0.4736(5) 0.4478(8) 0.147(3) Uani 0.603(7) 1 d D U P . .
H41A H 0.0823 0.5031 0.4041 0.177 Uiso 0.603(7) 1 d R U P . .
H41B H 0.1149 0.4767 0.5015 0.177 Uiso 0.603(7) 1 d R U P . .
C41B C 0.1037(10) 0.4261(6) 0.4835(7) 0.122(3) Uani 0.397(7) 1 d D U P . .
H41C H 0.0177 0.4306 0.4710 0.146 Uiso 0.397(7) 1 d R U P . .
H41D H 0.1379 0.4080 0.5401 0.146 Uiso 0.397(7) 1 d R U P . .
C42 C 0.1276(4) 0.3688(4) 0.4114(4) 0.1689(19) Uani 1 1 d D U . . .
H42A H 0.0829 0.3245 0.4375 0.203 Uiso 0.603(7) 1 d R U P . .
H42B H 0.0848 0.3557 0.3458 0.203 Uiso 0.603(7) 1 d R U P . .
H42C H 0.1066 0.3972 0.3597 0.203 Uiso 0.397(7) 1 d R U P . .
H42D H 0.0770 0.3065 0.3959 0.203 Uiso 0.397(7) 1 d R U P . .
C43 C 0.2598(4) 0.3650(3) 0.4407(2) 0.1077(10) Uani 1 1 d D U . . .
H43A H 0.2817 0.3282 0.4887 0.129 Uiso 0.603(7) 1 d R U P . .
H43B H 0.2734 0.3316 0.3882 0.129 Uiso 0.603(7) 1 d R U P . .
H43C H 0.2819 0.3274 0.4855 0.129 Uiso 0.397(7) 1 d R U P . .
H43D H 0.2888 0.3456 0.3930 0.129 Uiso 0.397(7) 1 d R U P . .
O8A O 0.2954(13) 0.8711(8) 0.8163(7) 0.203(3) Uani 0.532(8) 1 d D U P . .
O8B O 0.3718(12) 0.8547(7) 0.8378(7) 0.166(3) Uani 0.468(8) 1 d D U P . .
C44A C 0.4093(13) 0.8948(11) 0.8951(9) 0.180(3) Uani 0.532(8) 1 d D U P . .
H44A H 0.4635 0.9557 0.9100 0.216 Uiso 0.532(8) 1 d R U P . .
H44B H 0.4597 0.8478 0.9033 0.216 Uiso 0.532(8) 1 d R U P . .
C44B C 0.4043(11) 0.8604(9) 0.9333(7) 0.162(3) Uani 0.468(8) 1 d D U P . .
H44C H 0.4799 0.9114 0.9607 0.194 Uiso 0.468(8) 1 d R U P . .
H44D H 0.4297 0.8012 0.9480 0.194 Uiso 0.468(8) 1 d R U P . .
C45A C 0.3550(12) 0.8998(11) 0.9687(9) 0.195(3) Uani 0.532(8) 1 d D U P . .
H45A H 0.3985 0.9305 1.0299 0.234 Uiso 0.532(8) 1 d R U P . .
H45B H 0.3129 0.8369 0.9651 0.234 Uiso 0.532(8) 1 d R U P . .
C45B C 0.2933(14) 0.8639(11) 0.9634(10) 0.181(3) Uani 0.468(8) 1 d D U P . .
H45C H 0.3443 0.9133 1.0129 0.217 Uiso 0.468(8) 1 d R U P . .
H45D H 0.2511 0.8162 0.9851 0.217 Uiso 0.468(8) 1 d R U P . .
C46 C 0.2449(8) 0.9388(6) 0.9170(6) 0.214(2) Uani 1 1 d D U . . .
H46A H 0.2875 1.0033 0.9289 0.257 Uiso 0.532(8) 1 d R U P . .
H46B H 0.1708 0.9368 0.9323 0.257 Uiso 0.532(8) 1 d R U P . .
H46C H 0.2465 1.0037 0.9376 0.257 Uiso 0.468(8) 1 d R U P . .
H46D H 0.1613 0.9028 0.9008 0.257 Uiso 0.468(8) 1 d R U P . .
C47A C 0.1842(14) 0.8942(10) 0.8236(8) 0.210(4) Uani 0.532(8) 1 d D U P . .
H47A H 0.1161 0.8406 0.8049 0.252 Uiso 0.532(8) 1 d R U P . .
H47B H 0.1625 0.9390 0.7859 0.252 Uiso 0.532(8) 1 d R U P . .
C47B C 0.3019(19) 0.9297(11) 0.8410(10) 0.199(3) Uani 0.468(8) 1 d D U P . .
H47C H 0.2314 0.9112 0.7861 0.238 Uiso 0.468(8) 1 d R U P . .
H47D H 0.3483 0.9895 0.8402 0.238 Uiso 0.468(8) 1 d R U P . .
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'
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 O1 B1 125.10(14) . . ?
C1 O2 B2 125.80(14) . . ?
C2 O3 B2 128.39(14) . . ?
C2 O4 B3 129.80(14) . . ?
C3 O5 B3 126.56(13) . . ?
C3 O6 B1 126.84(14) . 2_666 ?
O6 B1 O1 101.18(13) 2_666 . ?
O6 B1 C4 109.10(15) 2_666 . ?
O1 B1 C4 109.71(15) . . ?
O6 B1 C10 105.79(15) 2_666 . ?
O1 B1 C10 108.70(15) . . ?
C4 B1 C10 120.58(16) . . ?
O3 B2 O2 101.28(13) . . ?
O3 B2 C16 107.49(15) . . ?
O2 B2 C16 112.11(15) . . ?
O3 B2 C22 107.35(14) . . ?
O2 B2 C22 108.31(15) . . ?
C16 B2 C22 118.75(16) . . ?
O4 B3 O5 100.15(13) . . ?
O4 B3 C28 111.66(14) . . ?
O5 B3 C28 107.38(14) . . ?
O4 B3 C34 111.16(15) . . ?
O5 B3 C34 105.55(14) . . ?
C28 B3 C34 118.93(15) . . ?
O2 C1 O1 119.25(16) . . ?
O2 C1 H1 120.4 . . ?
O1 C1 H1 120.4 . . ?
O3 C2 O4 123.95(16) . . ?
O3 C2 H2 118.0 . . ?
O4 C2 H2 118.0 . . ?
O5 C3 O6 120.96(15) . . ?
O5 C3 H3 119.5 . . ?
O6 C3 H3 119.5 . . ?
C9 C4 C5 108.88(17) . . ?
C9 C4 B1 112.26(16) . . ?
C5 C4 B1 114.18(16) . . ?
C9 C4 H4 107.0 . . ?
C5 C4 H4 107.0 . . ?
B1 C4 H4 107.0 . . ?
C6 C5 C4 113.15(19) . . ?
C6 C5 H5A 108.9 . . ?
C4 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C4 C5 H5B 108.9 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 C5 111.5(2) . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 C8 111.0(2) . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C7 111.9(2) . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 C4 112.67(19) . . ?
C8 C9 H9A 109.1 . . ?
C4 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C4 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C15 109.67(18) . . ?
C11 C10 B1 114.11(17) . . ?
C15 C10 B1 113.72(16) . . ?
C11 C10 H10 106.2 . . ?
C15 C10 H10 106.2 . . ?
B1 C10 H10 106.2 . . ?
C10 C11 C12 111.9(2) . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C13 C12 C11 112.3(2) . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 C14 111.0(2) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 111.2(2) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C10 113.0(2) . . ?
C14 C15 H15A 109.0 . . ?
C10 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C10 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C21 C16 C17 109.7(2) . . ?
C21 C16 B2 114.62(17) . . ?
C17 C16 B2 111.13(17) . . ?
C21 C16 H16 107.0 . . ?
C17 C16 H16 107.0 . . ?
B2 C16 H16 107.0 . . ?
C18 C17 C16 111.7(2) . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 C17 112.1(3) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 C20 111.8(3) . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 C21 110.8(3) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C16 112.0(2) . . ?
C20 C21 H21A 109.2 . . ?
C16 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C16 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C27 C22 C23 109.27(17) . . ?
C27 C22 B2 114.14(15) . . ?
C23 C22 B2 113.34(16) . . ?
C27 C22 H22 106.5 . . ?
C23 C22 H22 106.5 . . ?
B2 C22 H22 106.5 . . ?
C24 C23 C22 112.04(18) . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 111.1(2) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 112.1(2) . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C27 110.6(2) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C22 112.18(19) . . ?
C26 C27 H27A 109.2 . . ?
C22 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C22 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C33 109.19(17) . . ?
C29 C28 B3 112.83(15) . . ?
C33 C28 B3 114.07(16) . . ?
C29 C28 H28 106.8 . . ?
C33 C28 H28 106.8 . . ?
B3 C28 H28 106.8 . . ?
C28 C29 C30 111.40(19) . . ?
C28 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C31 C30 C29 111.5(2) . . ?
C31 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C32 C31 C30 111.4(2) . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 C33 111.8(2) . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 C28 113.0(2) . . ?
C32 C33 H33A 109.0 . . ?
C28 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
C28 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C35 C34 C39 108.48(18) . . ?
C35 C34 B3 115.05(18) . . ?
C39 C34 B3 115.56(15) . . ?
C35 C34 H34 105.6 . . ?
C39 C34 H34 105.6 . . ?
B3 C34 H34 105.6 . . ?
C34 C35 C36 112.6(2) . . ?
C34 C35 H35A 109.1 . . ?
C36 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C37 C36 C35 111.1(2) . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36B 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C36 C37 C38 111.2(2) . . ?
C36 C37 H37A 109.4 . . ?
C38 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 C39 110.9(2) . . ?
C37 C38 H38A 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C38 C39 C34 112.57(18) . . ?
C38 C39 H39A 109.1 . . ?
C34 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
C34 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C43 O7A C40A 113.9(4) . . ?
C43 O7B C40B 108.7(7) . . ?
O7A C40A C41A 100.4(5) . . ?
O7A C40A H40A 111.6 . . ?
C41A C40A H40A 117.5 . . ?
O7A C40A H40B 110.4 . . ?
C41A C40A H40B 107.1 . . ?
H40A C40A H40B 109.5 . . ?
O7B C40B C41B 98.6(8) . . ?
O7B C40B H40C 113.1 . . ?
C41B C40B H40C 112.0 . . ?
O7B C40B H40D 111.8 . . ?
C41B C40B H40D 111.1 . . ?
H40C C40B H40D 109.8 . . ?
C42 C41A C40A 109.9(5) . . ?
C42 C41A H41A 111.9 . . ?
C40A C41A H41A 114.4 . . ?
C42 C41A H41B 106.8 . . ?
C40A C41A H41B 104.6 . . ?
H41A C41A H41B 108.7 . . ?
C42 C41B C40B 87.9(7) . . ?
C42 C41B H41C 114.7 . . ?
C40B C41B H41C 115.0 . . ?
C42 C41B H41D 112.8 . . ?
C40B C41B H41D 113.7 . . ?
H41C C41B H41D 111.1 . . ?
C43 C42 C41B 108.7(6) . . ?
C43 C42 C41A 99.2(4) . . ?
C43 C42 H42A 109.9 . . ?
C41A C42 H42A 114.9 . . ?
C43 C42 H42B 114.6 . . ?
C41A C42 H42B 108.9 . . ?
H42A C42 H42B 109.1 . . ?
C43 C42 H42C 109.5 . . ?
C41B C42 H42C 109.3 . . ?
C43 C42 H42D 110.2 . . ?
C41B C42 H42D 110.5 . . ?
H42C C42 H42D 108.6 . . ?
O7A C43 C42 114.1(4) . . ?
C42 C43 O7B 93.0(5) . . ?
O7A C43 H43A 110.5 . . ?
C42 C43 H43A 111.3 . . ?
O7A C43 H43B 106.5 . . ?
C42 C43 H43B 106.0 . . ?
H43A C43 H43B 108.0 . . ?
C42 C43 H43C 112.4 . . ?
O7B C43 H43C 112.3 . . ?
C42 C43 H43D 114.1 . . ?
O7B C43 H43D 113.6 . . ?
H43C C43 H43D 110.5 . . ?
C47A O8A C44A 119.1(11) . . ?
C44B O8B C47B 90.4(9) . . ?
O8A C44A C45A 101.0(11) . . ?
O8A C44A H44A 120.2 . . ?
C45A C44A H44A 102.0 . . ?
O8A C44A H44B 115.8 . . ?
C45A C44A H44B 106.6 . . ?
H44A C44A H44B 109.0 . . ?
O8B C44B C45B 112.8(10) . . ?
O8B C44B H44C 104.9 . . ?
C45B C44B H44C 119.1 . . ?
O8B C44B H44D 108.2 . . ?
C45B C44B H44D 104.0 . . ?
H44C C44B H44D 107.3 . . ?
C44A C45A C46 93.7(9) . . ?
C44A C45A H45A 126.1 . . ?
C46 C45A H45A 116.3 . . ?
C44A C45A H45B 106.4 . . ?
C46 C45A H45B 99.9 . . ?
H45A C45A H45B 110.5 . . ?
C46 C45B C44B 98.4(7) . . ?
C46 C45B H45C 87.0 . . ?
C44B C45B H45C 89.8 . . ?
H45B C45B H45C 108.3 . . ?
C46 C45B H45D 129.8 . . ?
C44B C45B H45D 127.8 . . ?
H45C C45B H45D 108.8 . . ?
C47A C46 C45A 115.4(10) . . ?
C45B C46 C47B 99.7(6) . . ?
C47A C46 H46A 116.0 . . ?
C45A C46 H46A 97.8 . . ?
C47A C46 H46B 97.8 . . ?
C45A C46 H46B 122.2 . . ?
H46A C46 H46B 108.6 . . ?
C45B C46 H46C 132.9 . . ?
C47B C46 H46C 110.0 . . ?
C45B C46 H46D 88.9 . . ?
C47B C46 H46D 114.7 . . ?
H46C C46 H46D 109.4 . . ?
O8A C47A C46 93.2(9) . . ?
O8A C47A H47A 112.7 . . ?
C46 C47A H47A 121.1 . . ?
O8A C47A H47B 106.4 . . ?
C46 C47A H47B 112.3 . . ?
H47A C47A H47B 109.4 . . ?
O8B C47B C46 116.2(7) . . ?
O8B C47B H47C 103.4 . . ?
C46 C47B H47C 105.6 . . ?
O8B C47B H47D 112.3 . . ?
C46 C47B H47D 110.8 . . ?
H47C C47B H47D 107.6 . . ?
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
O1 C1 1.257(2) . ?
O1 B1 1.578(2) . ?
O2 C1 1.256(2) . ?
O2 B2 1.561(2) . ?
O3 C2 1.235(2) . ?
O3 B2 1.561(2) . ?
O4 C2 1.262(2) . ?
O4 B3 1.560(2) . ?
O5 C3 1.247(2) . ?
O5 B3 1.569(2) . ?
O6 C3 1.256(2) . ?
O6 B1 1.548(2) 2_666 ?
B1 O6 1.548(2) 2_666 ?
B1 C4 1.598(3) . ?
B1 C10 1.604(3) . ?
B2 C16 1.601(3) . ?
B2 C22 1.602(3) . ?
B3 C28 1.600(3) . ?
B3 C34 1.602(3) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.536(3) . ?
C4 C5 1.538(3) . ?
C4 H4 1.0000 . ?
C5 C6 1.521(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.517(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.524(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.519(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.536(3) . ?
C10 C15 1.540(3) . ?
C10 H10 1.0000 . ?
C11 C12 1.541(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.508(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.511(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.523(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.533(3) . ?
C16 C17 1.536(3) . ?
C16 H16 1.0000 . ?
C17 C18 1.534(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.513(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.517(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.523(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.532(3) . ?
C22 C23 1.541(3) . ?
C22 H22 1.0000 . ?
C23 C24 1.529(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.513(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.519(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.528(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.535(3) . ?
C28 C33 1.535(3) . ?
C28 H28 1.0000 . ?
C29 C30 1.538(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.516(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.506(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.520(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.523(3) . ?
C34 C39 1.528(3) . ?
C34 H34 1.0000 . ?
C35 C36 1.535(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.497(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.507(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.518(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
O7A C43 1.324(5) . ?
O7A C40A 1.429(6) . ?
O7B C43 1.503(8) . ?
O7B C40B 1.509(9) . ?
C40A C41A 1.550(7) . ?
C40A H40A 0.9898 . ?
C40A H40B 0.9902 . ?
C40B C41B 1.510(9) . ?
C40B H40C 0.9600 . ?
C40B H40D 0.9601 . ?
C41A C42 1.538(5) . ?
C41A H41A 0.9899 . ?
C41A H41B 0.9902 . ?
C41B C42 1.466(5) . ?
C41B H41C 0.9600 . ?
C41B H41D 0.9600 . ?
C42 C43 1.453(4) . ?
C42 H42A 0.9901 . ?
C42 H42B 0.9899 . ?
C42 H42C 0.9600 . ?
C42 H42D 0.9600 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9902 . ?
C43 H43C 0.9600 . ?
C43 H43D 0.9599 . ?
O8A C47A 1.409(9) . ?
O8A C44A 1.458(9) . ?
O8B C44B 1.452(5) . ?
O8B C47B 1.461(9) . ?
C44A C45A 1.510(9) . ?
C44A H44A 0.9598 . ?
C44A H44B 0.9601 . ?
C44B C45B 1.514(5) . ?
C44B H44C 0.9899 . ?
C44B H44D 0.9900 . ?
C45A C46 1.514(5) . ?
C45A H45A 0.9600 . ?
C45A H45B 0.9601 . ?
C45B C46 1.486(8) . ?
C45B H45C 0.9600 . ?
C45B H45D 0.9600 . ?
C46 C47A 1.451(9) . ?
C46 C47B 1.569(8) . ?
C46 H46A 0.9602 . ?
C46 H46B 0.9599 . ?
C46 H46C 0.9599 . ?
C46 H46D 0.9600 . ?
C47A H47A 0.9601 . ?
C47A H47B 0.9599 . ?
C47B H47C 0.9600 . ?
C47B H47D 0.9601 . ?
