#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:48:43 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281345 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/83/1568345.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_1568345
loop_
_publ_author_name
'Tendera, Lukas'
'Fantuzzi, Felipe'
'Marder, Todd B.'
'Radius, Udo'
_publ_section_title
;
 Nickel boryl complexes and nickel-catalyzed alkyne borylation.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              2215
_journal_page_last               2228
_journal_paper_doi               10.1039/d2sc04690c
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C28 H22 B2 O4'
_chemical_formula_sum            'C28 H22 B2 O4'
_chemical_formula_weight         444.07
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-20 deposited with the CCDC.	2023-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                94.791(2)
_cell_angle_beta                 108.533(2)
_cell_angle_gamma                103.715(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3698(2)
_cell_length_b                   10.8321(2)
_cell_length_c                   11.1405(3)
_cell_measurement_reflns_used    15597
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.0090
_cell_measurement_theta_min      4.2560
_cell_volume                     1135.37(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23004
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.114
_diffrn_reflns_theta_min         4.249
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0493P)²+0.3630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4102
_reflns_number_total             4475
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc04690c2.cif
_cod_data_source_block           compound_4
_cod_depositor_comments
'Adding full bibliography for 1568336--1568351.cif.'
_cod_database_code               1568345
_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   0.882
_shelx_estimated_absorpt_t_max   0.954
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
O001 O 0.56380(8) 0.60310(7) 0.34557(8) 0.01825(18) Uani 1 1 d . . . . .
B1 B 0.72632(13) 0.53460(12) 0.67051(12) 0.0177(3) Uani 1 1 d . . . . .
O002 O 0.74600(8) 0.51534(7) 0.79561(7) 0.01847(18) Uani 1 1 d . . . . .
B2 B 0.70099(14) 0.60043(12) 0.41235(12) 0.0177(3) Uani 1 1 d . . . . .
O003 O 0.67868(9) 0.64340(8) 0.64640(8) 0.01942(18) Uani 1 1 d . . . . .
O004 O 0.79898(9) 0.71742(8) 0.42494(8) 0.02036(19) Uani 1 1 d . . . . .
C005 C 0.66460(12) 0.68964(11) 0.76023(11) 0.0176(2) Uani 1 1 d . . . . .
C006 C 0.70458(12) 0.61166(11) 0.84934(11) 0.0176(2) Uani 1 1 d . . . . .
C007 C 0.75647(12) 0.44696(11) 0.57127(11) 0.0177(2) Uani 1 1 d . . . . .
C008 C 0.57800(13) 0.72624(11) 0.31494(11) 0.0182(2) Uani 1 1 d . . . . .
C009 C 0.79759(12) 0.33065(11) 0.61524(10) 0.0176(2) Uani 1 1 d . . . . .
C00A C 0.78085(12) 0.40534(10) 0.35401(11) 0.0172(2) Uani 1 1 d . . . . .
C00B C 0.89506(12) 0.35123(11) 0.38506(11) 0.0184(2) Uani 1 1 d . . . . .
H00B H 0.949634 0.356051 0.472704 0.022 Uiso 1 1 calc R U . . .
C00C C 0.74454(12) 0.47678(11) 0.45347(11) 0.0174(2) Uani 1 1 d . . . . .
C00D C 0.71969(13) 0.79485(11) 0.36283(11) 0.0194(2) Uani 1 1 d . . . . .
C00E C 0.70455(12) 0.39707(11) 0.22373(11) 0.0200(2) Uani 1 1 d . . . . .
H00E H 0.628006 0.434567 0.199813 0.024 Uiso 1 1 calc R U . . .
C00F C 0.70108(13) 0.63352(11) 0.97169(11) 0.0214(2) Uani 1 1 d . . . . .
H00F H 0.727332 0.578912 1.032046 0.026 Uiso 1 1 calc R U . . .
C00G C 0.74787(14) 0.09867(11) 0.60083(12) 0.0237(3) Uani 1 1 d . . . . .
H00G H 0.686804 0.014973 0.560824 0.028 Uiso 1 1 calc R U . . .
C00H C 0.92163(13) 0.34401(11) 0.71864(11) 0.0210(2) Uani 1 1 d . . . . .
H00H H 0.980899 0.427684 0.761106 0.025 Uiso 1 1 calc R U . . .
C00I C 0.47380(13) 0.77749(11) 0.24665(11) 0.0212(2) Uani 1 1 d . . . . .
H00I H 0.376675 0.729797 0.214207 0.025 Uiso 1 1 calc R U . . .
C00J C 0.71111(13) 0.20658(11) 0.55684(11) 0.0212(2) Uani 1 1 d . . . . .
H00J H 0.626182 0.195552 0.486248 0.025 Uiso 1 1 calc R U . . .
C00K C 0.61989(13) 0.79498(11) 0.78879(12) 0.0213(2) Uani 1 1 d . . . . .
H00K H 0.592127 0.848120 0.727309 0.026 Uiso 1 1 calc R U . . .
C00L C 0.92935(12) 0.29073(11) 0.28936(11) 0.0194(2) Uani 1 1 d . . . . .
H00L H 1.007539 0.255312 0.312928 0.023 Uiso 1 1 calc R U . . .
C00M C 0.65687(13) 0.74028(12) 1.00212(11) 0.0230(3) Uani 1 1 d . . . . .
H00M H 0.653502 0.759440 1.085672 0.028 Uiso 1 1 calc R U . . .
C00N C 0.73862(13) 0.33493(12) 0.12845(11) 0.0218(2) Uani 1 1 d . . . . .
H00N H 0.683816 0.329342 0.040728 0.026 Uiso 1 1 calc R U . . .
C00O C 0.61769(13) 0.81915(11) 0.91313(12) 0.0230(3) Uani 1 1 d . . . . .
H00O H 0.588692 0.891312 0.937416 0.028 Uiso 1 1 calc R U . . .
C00P C 0.51953(15) 0.90419(12) 0.22787(12) 0.0249(3) Uani 1 1 d . . . . .
H00P H 0.451417 0.943822 0.181008 0.030 Uiso 1 1 calc R U . . .
C00Q C 0.85183(13) 0.28070(11) 0.15949(12) 0.0211(2) Uani 1 1 d . . . . .
C00R C 0.87259(14) 0.11179(12) 0.70241(12) 0.0240(3) Uani 1 1 d . . . . .
C00S C 0.76599(14) 0.92011(12) 0.34543(12) 0.0248(3) Uani 1 1 d . . . . .
H00S H 0.863302 0.967200 0.378942 0.030 Uiso 1 1 calc R U . . .
C00T C 0.66143(15) 0.97383(12) 0.27560(12) 0.0264(3) Uani 1 1 d . . . . .
H00T H 0.688105 1.059661 0.260565 0.032 Uiso 1 1 calc R U . . .
C00U C 0.95914(13) 0.23581(12) 0.75996(12) 0.0243(3) Uani 1 1 d . . . . .
H00U H 1.045493 0.246601 0.828802 0.029 Uiso 1 1 calc R U . . .
C00V C 0.88828(16) 0.21376(14) 0.05591(13) 0.0311(3) Uani 1 1 d . . . . .
H00A H 0.859905 0.251357 -0.022061 0.047 Uiso 1 1 calc R U . . .
H00C H 0.838026 0.121636 0.037215 0.047 Uiso 1 1 calc R U . . .
H00D H 0.990612 0.224721 0.085165 0.047 Uiso 1 1 calc R U . . .
C00W C 0.91374(16) -0.00397(13) 0.75157(15) 0.0344(3) Uani 1 1 d . . . . .
H00Q H 1.016932 0.013162 0.780073 0.052 Uiso 1 1 calc R U . . .
H00R H 0.869267 -0.079306 0.682610 0.052 Uiso 1 1 calc R U . . .
H00V H 0.881750 -0.020993 0.823964 0.052 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'
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
B2 O001 C008 104.89(9) . . ?
O002 B1 O003 111.50(10) . . ?
O002 B1 C007 123.76(10) . . ?
O003 B1 C007 124.73(10) . . ?
C006 O002 B1 105.10(9) . . ?
O004 B2 O001 111.64(10) . . ?
O004 B2 C00C 123.03(10) . . ?
O001 B2 C00C 124.89(10) . . ?
C005 O003 B1 104.77(9) . . ?
C00D O004 B2 105.03(9) . . ?
C00K C005 C006 122.05(11) . . ?
C00K C005 O003 129.00(10) . . ?
C006 C005 O003 108.95(10) . . ?
C00F C006 O002 128.16(10) . . ?
C00F C006 C005 122.21(11) . . ?
O002 C006 C005 109.63(10) . . ?
C00C C007 C009 123.87(10) . . ?
C00C C007 B1 120.56(10) . . ?
C009 C007 B1 115.57(10) . . ?
C00I C008 C00D 122.57(11) . . ?
C00I C008 O001 128.25(11) . . ?
C00D C008 O001 109.17(10) . . ?
C00H C009 C00J 118.41(10) . . ?
C00H C009 C007 120.53(10) . . ?
C00J C009 C007 121.02(10) . . ?
C00E C00A C00B 117.52(10) . . ?
C00E C00A C00C 119.74(10) . . ?
C00B C00A C00C 122.64(10) . . ?
C00L C00B C00A 120.85(11) . . ?
C00L C00B H00B 119.6 . . ?
C00A C00B H00B 119.6 . . ?
C007 C00C C00A 125.23(10) . . ?
C007 C00C B2 121.72(10) . . ?
C00A C00C B2 112.88(9) . . ?
C00S C00D C008 122.09(11) . . ?
C00S C00D O004 128.62(11) . . ?
C008 C00D O004 109.28(10) . . ?
C00N C00E C00A 121.24(11) . . ?
C00N C00E H00E 119.4 . . ?
C00A C00E H00E 119.4 . . ?
C006 C00F C00M 116.33(11) . . ?
C006 C00F H00F 121.8 . . ?
C00M C00F H00F 121.8 . . ?
C00R C00G C00J 120.89(11) . . ?
C00R C00G H00G 119.6 . . ?
C00J C00G H00G 119.6 . . ?
C00U C00H C009 120.45(11) . . ?
C00U C00H H00H 119.8 . . ?
C009 C00H H00H 119.8 . . ?
C008 C00I C00P 115.85(12) . . ?
C008 C00I H00I 122.1 . . ?
C00P C00I H00I 122.1 . . ?
C00G C00J C009 120.75(11) . . ?
C00G C00J H00J 119.6 . . ?
C009 C00J H00J 119.6 . . ?
C005 C00K C00O 116.27(11) . . ?
C005 C00K H00K 121.9 . . ?
C00O C00K H00K 121.9 . . ?
C00B C00L C00Q 121.61(11) . . ?
C00B C00L H00L 119.2 . . ?
C00Q C00L H00L 119.2 . . ?
C00O C00M C00F 121.53(11) . . ?
C00O C00M H00M 119.2 . . ?
C00F C00M H00M 119.2 . . ?
C00E C00N C00Q 121.16(11) . . ?
C00E C00N H00N 119.4 . . ?
C00Q C00N H00N 119.4 . . ?
C00M C00O C00K 121.60(11) . . ?
C00M C00O H00O 119.2 . . ?
C00K C00O H00O 119.2 . . ?
C00T C00P C00I 121.99(12) . . ?
C00T C00P H00P 119.0 . . ?
C00I C00P H00P 119.0 . . ?
C00L C00Q C00N 117.61(11) . . ?
C00L C00Q C00V 121.50(11) . . ?
C00N C00Q C00V 120.89(11) . . ?
C00G C00R C00U 118.20(11) . . ?
C00G C00R C00W 121.58(12) . . ?
C00U C00R C00W 120.21(12) . . ?
C00D C00S C00T 116.18(12) . . ?
C00D C00S H00S 121.9 . . ?
C00T C00S H00S 121.9 . . ?
C00P C00T C00S 121.30(11) . . ?
C00P C00T H00T 119.3 . . ?
C00S C00T H00T 119.3 . . ?
C00H C00U C00R 121.27(12) . . ?
C00H C00U H00U 119.4 . . ?
C00R C00U H00U 119.4 . . ?
C00Q C00V H00A 109.5 . . ?
C00Q C00V H00C 109.5 . . ?
H00A C00V H00C 109.5 . . ?
C00Q C00V H00D 109.5 . . ?
H00A C00V H00D 109.5 . . ?
H00C C00V H00D 109.5 . . ?
C00R C00W H00Q 109.5 . . ?
C00R C00W H00R 109.5 . . ?
H00Q C00W H00R 109.5 . . ?
C00R C00W H00V 109.5 . . ?
H00Q C00W H00V 109.5 . . ?
H00R C00W H00V 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
O001 B2 1.3887(15) . ?
O001 C008 1.3900(13) . ?
B1 O002 1.3840(15) . ?
B1 O003 1.3964(15) . ?
B1 C007 1.5513(17) . ?
O002 C006 1.3796(13) . ?
B2 O004 1.3882(15) . ?
B2 C00C 1.5702(16) . ?
O003 C005 1.3880(13) . ?
O004 C00D 1.3859(14) . ?
C005 C00K 1.3792(16) . ?
C005 C006 1.3840(16) . ?
C006 C00F 1.3772(16) . ?
C007 C00C 1.3523(16) . ?
C007 C009 1.4947(15) . ?
C008 C00I 1.3737(17) . ?
C008 C00D 1.3832(17) . ?
C009 C00H 1.3944(17) . ?
C009 C00J 1.3946(17) . ?
C00A C00E 1.3983(16) . ?
C00A C00B 1.4031(16) . ?
C00A C00C 1.4927(15) . ?
C00B C00L 1.3883(16) . ?
C00B H00B 0.9500 . ?
C00D C00S 1.3795(17) . ?
C00E C00N 1.3915(17) . ?
C00E H00E 0.9500 . ?
C00F C00M 1.3954(17) . ?
C00F H00F 0.9500 . ?
C00G C00R 1.3889(19) . ?
C00G C00J 1.3928(17) . ?
C00G H00G 0.9500 . ?
C00H C00U 1.3890(17) . ?
C00H H00H 0.9500 . ?
C00I C00P 1.3982(17) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00K C00O 1.3965(17) . ?
C00K H00K 0.9500 . ?
C00L C00Q 1.3944(17) . ?
C00L H00L 0.9500 . ?
C00M C00O 1.3885(18) . ?
C00M H00M 0.9500 . ?
C00N C00Q 1.3949(17) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00P C00T 1.388(2) . ?
C00P H00P 0.9500 . ?
C00Q C00V 1.5058(17) . ?
C00R C00U 1.3927(19) . ?
C00R C00W 1.5080(17) . ?
C00S C00T 1.3993(19) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V H00A 0.9800 . ?
C00V H00C 0.9800 . ?
C00V H00D 0.9800 . ?
C00W H00Q 0.9800 . ?
C00W H00R 0.9800 . ?
C00W H00V 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
O003 B1 O002 C006 2.23(12) . . . . ?
C007 B1 O002 C006 -178.81(11) . . . . ?
C008 O001 B2 O004 0.48(12) . . . . ?
C008 O001 B2 C00C -171.98(10) . . . . ?
O002 B1 O003 C005 -1.91(12) . . . . ?
C007 B1 O003 C005 179.14(11) . . . . ?
O001 B2 O004 C00D -0.49(12) . . . . ?
C00C B2 O004 C00D 172.14(10) . . . . ?
B1 O003 C005 C00K -179.49(12) . . . . ?
B1 O003 C005 C006 0.81(12) . . . . ?
B1 O002 C006 C00F 178.58(12) . . . . ?
B1 O002 C006 C005 -1.66(12) . . . . ?
C00K C005 C006 C00F 0.59(18) . . . . ?
O003 C005 C006 C00F -179.68(10) . . . . ?
C00K C005 C006 O002 -179.19(10) . . . . ?
O003 C005 C006 O002 0.54(13) . . . . ?
O002 B1 C007 C00C -175.24(11) . . . . ?
O003 B1 C007 C00C 3.58(18) . . . . ?
O002 B1 C007 C009 5.06(16) . . . . ?
O003 B1 C007 C009 -176.12(10) . . . . ?
B2 O001 C008 C00I 178.58(11) . . . . ?
B2 O001 C008 C00D -0.28(12) . . . . ?
C00C C007 C009 C00H 117.27(13) . . . . ?
B1 C007 C009 C00H -63.04(14) . . . . ?
C00C C007 C009 C00J -64.76(16) . . . . ?
B1 C007 C009 C00J 114.94(12) . . . . ?
C00E C00A C00B C00L -0.65(16) . . . . ?
C00C C00A C00B C00L -176.96(10) . . . . ?
C009 C007 C00C C00A -5.01(18) . . . . ?
B1 C007 C00C C00A 175.31(10) . . . . ?
C009 C007 C00C B2 -179.97(10) . . . . ?
B1 C007 C00C B2 0.35(17) . . . . ?
C00E C00A C00C C007 147.64(12) . . . . ?
C00B C00A C00C C007 -36.12(17) . . . . ?
C00E C00A C00C B2 -37.01(14) . . . . ?
C00B C00A C00C B2 139.22(11) . . . . ?
O004 B2 C00C C007 93.66(14) . . . . ?
O001 B2 C00C C007 -94.70(14) . . . . ?
O004 B2 C00C C00A -81.87(13) . . . . ?
O001 B2 C00C C00A 89.77(13) . . . . ?
C00I C008 C00D C00S 0.19(18) . . . . ?
O001 C008 C00D C00S 179.14(10) . . . . ?
C00I C008 C00D O004 -178.95(10) . . . . ?
O001 C008 C00D O004 -0.01(12) . . . . ?
B2 O004 C00D C00S -178.78(12) . . . . ?
B2 O004 C00D C008 0.30(12) . . . . ?
C00B C00A C00E C00N 1.41(17) . . . . ?
C00C C00A C00E C00N 177.84(11) . . . . ?
O002 C006 C00F C00M 178.79(11) . . . . ?
C005 C006 C00F C00M -0.94(18) . . . . ?
C00J C009 C00H C00U 1.50(17) . . . . ?
C007 C009 C00H C00U 179.53(11) . . . . ?
C00D C008 C00I C00P 0.12(17) . . . . ?
O001 C008 C00I C00P -178.61(10) . . . . ?
C00R C00G C00J C009 -1.11(18) . . . . ?
C00H C009 C00J C00G 0.02(17) . . . . ?
C007 C009 C00J C00G -178.00(10) . . . . ?
C006 C005 C00K C00O 0.27(17) . . . . ?
O003 C005 C00K C00O -179.40(11) . . . . ?
C00A C00B C00L C00Q -0.36(17) . . . . ?
C006 C00F C00M C00O 0.47(18) . . . . ?
C00A C00E C00N C00Q -1.19(18) . . . . ?
C00F C00M C00O C00K 0.4(2) . . . . ?
C005 C00K C00O C00M -0.74(18) . . . . ?
C008 C00I C00P C00T -0.15(17) . . . . ?
C00B C00L C00Q C00N 0.62(17) . . . . ?
C00B C00L C00Q C00V -179.32(11) . . . . ?
C00E C00N C00Q C00L 0.15(18) . . . . ?
C00E C00N C00Q C00V -179.91(12) . . . . ?
C00J C00G C00R C00U 0.67(18) . . . . ?
C00J C00G C00R C00W 179.77(11) . . . . ?
C008 C00D C00S C00T -0.45(17) . . . . ?
O004 C00D C00S C00T 178.52(11) . . . . ?
C00I C00P C00T C00S -0.11(19) . . . . ?
C00D C00S C00T C00P 0.41(18) . . . . ?
C009 C00H C00U C00R -1.97(18) . . . . ?
C00G C00R C00U C00H 0.86(18) . . . . ?
C00W C00R C00U C00H -178.26(12) . . . . ?
