#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/65/1516555.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_1516555
loop_
_publ_author_name
'Braunschweig, Holger'
'Kramer, Thomas'
'Radacki, Krzysztof'
'Shang, Rong'
'Siedler, Eva'
'Werner, Christine'
_publ_section_title
;
 Isolation of the key intermediates of base-promoted borylene--carbonyl
 coupling reactions
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              2271
_journal_paper_doi               10.1039/c4sc00183d
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C15 H23 B Mn O3 P'
_chemical_formula_sum            'C15 H23 B Mn O3 P'
_chemical_formula_weight         348.05
_chemical_name_common
;

?

;
_chemical_name_systematic
; 

?

;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.5774(7)
_cell_length_b                   16.5774(7)
_cell_length_c                   10.5446(5)
_cell_measurement_reflns_used    9830
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.40
_cell_volume                     2509.54(19)
_computing_cell_refinement       'Saint+ ver. 8.18C (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2012.4-3 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 8.18C (Bruker AXS)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_source         'ImS micro-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            36754
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.471
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[σ²(Fo²)+(0.0530P)²+2.8190P] where
P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                1619
_reflns_number_total             1816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc00183d1.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               1516555
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.61971(3) 0.74789(3) 0.7500 0.00951(17) Uani 1 2 d S
B1 B 0.6664(2) 0.6407(2) 0.7500 0.0109(7) Uani 1 2 d S
O1 O 0.80056(17) 0.92028(16) 0.7500 0.0238(6) Uani 1 2 d S
C1 C 0.7314(2) 0.8495(2) 0.7500 0.0150(7) Uani 1 2 d S
O2 O 0.65055(11) 0.67690(11) 0.50849(15) 0.0168(4) Uani 1 1 d .
C2 C 0.64686(14) 0.68984(15) 0.6191(2) 0.0121(5) Uani 1 1 d .
C1_1 C 0.4674(2) 0.6789(2) 0.7500 0.0184(7) Uani 1 2 d S
H1_1 H 0.4265 0.6134 0.7500 0.022 Uiso 1 2 calc SR
C2_1 C 0.50299(16) 0.73584(17) 0.6413(2) 0.0177(5) Uani 1 1 d .
H2_1 H 0.4903 0.7153 0.5557 0.021 Uiso 1 1 calc R
C3_1 C 0.56057(16) 0.82843(16) 0.6818(2) 0.0160(5) Uani 1 1 d .
H3_1 H 0.5935 0.8813 0.6286 0.019 Uiso 1 1 calc R
C1_2 C 0.6006(2) 0.5268(2) 0.7500 0.0126(6) Uani 1 2 d S
C2_2 C 0.4984(2) 0.4966(2) 0.7500 0.0195(7) Uani 1 2 d S
H2A_2 H 0.4823 0.5156 0.6702 0.029 Uiso 0.50 1 calc PR
H2B_2 H 0.4848 0.5259 0.8213 0.029 Uiso 0.50 1 calc PR
H2C_2 H 0.4615 0.4287 0.7585 0.029 Uiso 0.50 1 calc PR
C3_2 C 0.61898(18) 0.48321(17) 0.6311(2) 0.0195(5) Uani 1 1 d .
H3A_2 H 0.5786 0.4154 0.6334 0.029 Uiso 1 1 calc R
H3B_2 H 0.6843 0.4988 0.6302 0.029 Uiso 1 1 calc R
H3C_2 H 0.6056 0.5079 0.5545 0.029 Uiso 1 1 calc R
P1_3 P 0.80329(5) 0.69640(6) 0.7500 0.0103(2) Uani 1 2 d S
C2_3 C 0.85935(16) 0.76797(17) 0.6123(2) 0.0173(5) Uani 1 1 d .
H2A_3 H 0.8424 0.8166 0.6055 0.026 Uiso 1 1 calc R
H2B_3 H 0.8389 0.7291 0.5358 0.026 Uiso 1 1 calc R
H2C_3 H 0.9271 0.7969 0.6209 0.026 Uiso 1 1 calc R
C1_3 C 0.8500(3) 0.6178(2) 0.7500 0.0193(7) Uani 1 2 d S
H1A_3 H 0.8428 0.5905 0.8346 0.029 Uiso 0.50 1 calc PR
H1B_3 H 0.9162 0.6524 0.7275 0.029 Uiso 0.50 1 calc PR
H1C_3 H 0.8162 0.5681 0.6879 0.029 Uiso 0.50 1 calc PR
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
C1 Mn1 C2 94.78(9) . 10_557
C1 Mn1 C2 94.78(10) . .
C2 Mn1 C2 95.70(14) 10_557 .
C1 Mn1 C3_1 89.66(12) . 10_557
C2 Mn1 C3_1 112.22(10) 10_557 10_557
C2 Mn1 C3_1 151.28(10) . 10_557
C1 Mn1 C3_1 89.66(12) . .
C2 Mn1 C3_1 151.28(10) 10_557 .
C2 Mn1 C3_1 112.22(10) . .
C3_1 Mn1 C3_1 39.32(13) 10_557 .
C1 Mn1 C2_1 123.14(10) . .
C2 Mn1 C2_1 141.14(9) 10_557 .
C2 Mn1 C2_1 89.73(9) . .
C3_1 Mn1 C2_1 64.48(9) 10_557 .
C3_1 Mn1 C2_1 38.16(9) . .
C1 Mn1 C2_1 123.14(10) . 10_557
C2 Mn1 C2_1 89.74(9) 10_557 10_557
C2 Mn1 C2_1 141.14(9) . 10_557
C3_1 Mn1 C2_1 38.16(9) 10_557 10_557
C3_1 Mn1 C2_1 64.48(9) . 10_557
C2_1 Mn1 C2_1 63.78(13) . 10_557
C1 Mn1 C1_1 151.59(14) . .
C2 Mn1 C1_1 104.09(9) 10_557 .
C2 Mn1 C1_1 104.09(9) . .
C3_1 Mn1 C1_1 63.72(10) 10_557 .
C3_1 Mn1 C1_1 63.72(10) . .
C2_1 Mn1 C1_1 37.82(8) . .
C2_1 Mn1 C1_1 37.82(8) 10_557 .
C1 Mn1 B1 98.09(14) . .
C2 Mn1 B1 47.86(7) 10_557 .
C2 Mn1 B1 47.86(7) . .
C3_1 Mn1 B1 158.93(7) 10_557 .
C3_1 Mn1 B1 158.93(7) . .
C2_1 Mn1 B1 124.49(9) . .
C2_1 Mn1 B1 124.49(9) 10_557 .
C1_1 Mn1 B1 110.32(13) . .
C1_2 B1 C2 111.81(16) . .
C1_2 B1 C2 111.82(16) . 10_557
C2 B1 C2 107.3(2) . 10_557
C1_2 B1 P1_3 119.0(2) . .
C2 B1 P1_3 102.92(15) . .
C2 B1 P1_3 102.92(15) 10_557 .
C1_2 B1 Mn1 127.6(2) . .
C2 B1 Mn1 53.64(12) . .
C2 B1 Mn1 53.64(12) 10_557 .
P1_3 B1 Mn1 113.33(16) . .
O1 C1 Mn1 174.1(3) . .
O2 C2 B1 131.5(2) . .
O2 C2 Mn1 149.90(19) . .
B1 C2 Mn1 78.50(14) . .
C2_1 C1_1 C2_1 108.5(3) 10_557 .
C2_1 C1_1 Mn1 70.35(16) 10_557 .
C2_1 C1_1 Mn1 70.35(16) . .
C2_1 C1_1 H1_1 125.8 10_557 .
C2_1 C1_1 H1_1 125.8 . .
Mn1 C1_1 H1_1 125.1 . .
C3_1 C2_1 C1_1 108.1(2) . .
C3_1 C2_1 Mn1 69.64(13) . .
C1_1 C2_1 Mn1 71.83(16) . .
C3_1 C2_1 H2_1 125.9 . .
C1_1 C2_1 H2_1 125.9 . .
Mn1 C2_1 H2_1 124.2 . .
C2_1 C3_1 C3_1 107.67(14) . 10_557
C2_1 C3_1 Mn1 72.19(13) . .
C3_1 C3_1 Mn1 70.34(6) 10_557 .
C2_1 C3_1 H3_1 126.2 . .
C3_1 C3_1 H3_1 126.2 10_557 .
Mn1 C3_1 H3_1 123.0 . .
C2_2 C1_2 C3_2 107.18(18) . 10_557
C2_2 C1_2 C3_2 107.18(18) . .
C3_2 C1_2 C3_2 107.8(3) 10_557 .
C2_2 C1_2 B1 111.8(3) . .
C3_2 C1_2 B1 111.30(17) 10_557 .
C3_2 C1_2 B1 111.30(17) . .
C1_2 C2_2 H2A_2 109.5 . .
C1_2 C2_2 H2B_2 109.5 . .
H2A_2 C2_2 H2B_2 109.5 . .
C1_2 C2_2 H2C_2 109.5 . .
H2A_2 C2_2 H2C_2 109.5 . .
H2B_2 C2_2 H2C_2 109.5 . .
C1_2 C3_2 H3A_2 109.5 . .
C1_2 C3_2 H3B_2 109.5 . .
H3A_2 C3_2 H3B_2 109.5 . .
C1_2 C3_2 H3C_2 109.5 . .
H3A_2 C3_2 H3C_2 109.5 . .
H3B_2 C3_2 H3C_2 109.5 . .
C2_3 P1_3 C2_3 106.68(16) . 10_557
C2_3 P1_3 C1_3 101.92(11) . .
C2_3 P1_3 C1_3 101.92(10) 10_557 .
C2_3 P1_3 B1 113.55(9) . .
C2_3 P1_3 B1 113.55(9) 10_557 .
C1_3 P1_3 B1 117.76(16) . .
P1_3 C2_3 H2A_3 109.5 . .
P1_3 C2_3 H2B_3 109.5 . .
H2A_3 C2_3 H2B_3 109.5 . .
P1_3 C2_3 H2C_3 109.5 . .
H2A_3 C2_3 H2C_3 109.5 . .
H2B_3 C2_3 H2C_3 109.5 . .
P1_3 C1_3 H1A_3 109.5 . .
P1_3 C1_3 H1B_3 109.5 . .
H1A_3 C1_3 H1B_3 109.5 . .
P1_3 C1_3 H1C_3 109.5 . .
H1A_3 C1_3 H1C_3 109.5 . .
H1B_3 C1_3 H1C_3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 C1 1.774(3) .
Mn1 C2 1.862(2) 10_557
Mn1 C2 1.862(2) .
Mn1 C3_1 2.137(2) 10_557
Mn1 C3_1 2.137(2) .
Mn1 C2_1 2.171(2) .
Mn1 C2_1 2.171(2) 10_557
Mn1 C1_1 2.190(3) .
Mn1 B1 2.266(4) .
B1 C1_2 1.641(4) .
B1 C2 1.715(3) .
B1 C2 1.715(3) 10_557
B1 P1_3 1.976(4) .
O1 C1 1.160(4) .
O2 C2 1.192(3) .
C1_1 C2_1 1.413(3) 10_557
C1_1 C2_1 1.413(3) .
C1_1 H1_1 0.9500 .
C2_1 C3_1 1.409(3) .
C2_1 H2_1 0.9500 .
C3_1 C3_1 1.438(5) 10_557
C3_1 H3_1 0.9500 .
C1_2 C2_2 1.508(5) .
C1_2 C3_2 1.552(3) 10_557
C1_2 C3_2 1.552(3) .
C2_2 H2A_2 0.9800 .
C2_2 H2B_2 0.9800 .
C2_2 H2C_2 0.9800 .
C3_2 H3A_2 0.9800 .
C3_2 H3B_2 0.9800 .
C3_2 H3C_2 0.9800 .
P1_3 C2_3 1.811(2) .
P1_3 C2_3 1.811(2) 10_557
P1_3 C1_3 1.819(3) .
C2_3 H2A_3 0.9800 .
C2_3 H2B_3 0.9800 .
C2_3 H2C_3 0.9800 .
C1_3 H1A_3 0.9800 .
C1_3 H1B_3 0.9800 .
C1_3 H1C_3 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_4
C1 Mn1 B1 C1_2 180.0 . .
C2 Mn1 B1 C1_2 90.87(12) 10_557 .
C2 Mn1 B1 C1_2 -90.87(12) . .
C3_1 Mn1 B1 C1_2 69.4(3) 10_557 .
C3_1 Mn1 B1 C1_2 -69.4(3) . .
C2_1 Mn1 B1 C1_2 -39.86(9) . .
C2_1 Mn1 B1 C1_2 39.86(9) 10_557 .
C1_1 Mn1 B1 C1_2 0.0 . .
C1 Mn1 B1 C2 -89.13(12) . .
C2 Mn1 B1 C2 -178.3(2) 10_557 .
C3_1 Mn1 B1 C2 160.2(2) 10_557 .
C3_1 Mn1 B1 C2 21.5(4) . .
C2_1 Mn1 B1 C2 51.01(17) . .
C2_1 Mn1 B1 C2 130.73(12) 10_557 .
C1_1 Mn1 B1 C2 90.87(12) . .
C1 Mn1 B1 C2 89.13(12) . 10_557
C2 Mn1 B1 C2 178.3(2) . 10_557
C3_1 Mn1 B1 C2 -21.5(4) 10_557 10_557
C3_1 Mn1 B1 C2 -160.2(2) . 10_557
C2_1 Mn1 B1 C2 -130.73(12) . 10_557
C2_1 Mn1 B1 C2 -51.01(17) 10_557 10_557
C1_1 Mn1 B1 C2 -90.87(12) . 10_557
C1 Mn1 B1 P1_3 0.0 . .
C2 Mn1 B1 P1_3 -89.13(12) 10_557 .
C2 Mn1 B1 P1_3 89.13(12) . .
C3_1 Mn1 B1 P1_3 -110.6(3) 10_557 .
C3_1 Mn1 B1 P1_3 110.6(3) . .
C2_1 Mn1 B1 P1_3 140.14(9) . .
C2_1 Mn1 B1 P1_3 -140.14(9) 10_557 .
C1_1 Mn1 B1 P1_3 180.0 . .
C1_2 B1 C2 O2 -56.0(4) . .
C2 B1 C2 O2 -178.92(16) 10_557 .
P1_3 B1 C2 O2 72.9(3) . .
Mn1 B1 C2 O2 -177.5(3) . .
C1_2 B1 C2 Mn1 121.5(2) . .
C2 B1 C2 Mn1 -1.5(2) 10_557 .
P1_3 B1 C2 Mn1 -109.61(13) . .
C1 Mn1 C2 O2 -87.2(4) . .
C2 Mn1 C2 O2 177.5(3) 10_557 .
C3_1 Mn1 C2 O2 10.9(5) 10_557 .
C3_1 Mn1 C2 O2 4.4(4) . .
C2_1 Mn1 C2 O2 36.0(4) . .
C2_1 Mn1 C2 O2 80.8(4) 10_557 .
C1_1 Mn1 C2 O2 71.4(4) . .
B1 Mn1 C2 O2 176.2(4) . .
C1 Mn1 C2 B1 96.59(15) . .
C2 Mn1 C2 B1 1.29(17) 10_557 .
C3_1 Mn1 C2 B1 -165.3(2) 10_557 .
C3_1 Mn1 C2 B1 -171.82(14) . .
C2_1 Mn1 C2 B1 -140.16(15) . .
C2_1 Mn1 C2 B1 -95.40(18) 10_557 .
C1_1 Mn1 C2 B1 -104.81(15) . .
C1 Mn1 C1_1 C2_1 -59.49(14) . 10_557
C2 Mn1 C1_1 C2_1 70.66(17) 10_557 10_557
C2 Mn1 C1_1 C2_1 170.37(15) . 10_557
C3_1 Mn1 C1_1 C2_1 -37.45(15) 10_557 10_557
C3_1 Mn1 C1_1 C2_1 -81.52(17) . 10_557
C2_1 Mn1 C1_1 C2_1 -119.0(3) . 10_557
B1 Mn1 C1_1 C2_1 120.51(14) . 10_557
C1 Mn1 C1_1 C2_1 59.49(14) . .
C2 Mn1 C1_1 C2_1 -170.37(15) 10_557 .
C2 Mn1 C1_1 C2_1 -70.66(17) . .
C3_1 Mn1 C1_1 C2_1 81.52(17) 10_557 .
C3_1 Mn1 C1_1 C2_1 37.45(15) . .
C2_1 Mn1 C1_1 C2_1 119.0(3) 10_557 .
B1 Mn1 C1_1 C2_1 -120.51(14) . .
C2_1 C1_1 C2_1 C3_1 -0.2(3) 10_557 .
Mn1 C1_1 C2_1 C3_1 -60.50(16) . .
C2_1 C1_1 C2_1 Mn1 60.3(2) 10_557 .
C1 Mn1 C2_1 C3_1 -32.62(18) . .
C2 Mn1 C2_1 C3_1 133.06(17) 10_557 .
C2 Mn1 C2_1 C3_1 -128.16(15) . .
C3_1 Mn1 C2_1 C3_1 38.74(15) 10_557 .
C2_1 Mn1 C2_1 C3_1 81.35(14) 10_557 .
C1_1 Mn1 C2_1 C3_1 118.1(2) . .
B1 Mn1 C2_1 C3_1 -163.35(13) . .
C1 Mn1 C2_1 C1_1 -150.69(16) . .
C2 Mn1 C2_1 C1_1 15.0(2) 10_557 .
C2 Mn1 C2_1 C1_1 113.77(16) . .
C3_1 Mn1 C2_1 C1_1 -79.33(16) 10_557 .
C3_1 Mn1 C2_1 C1_1 -118.1(2) . .
C2_1 Mn1 C2_1 C1_1 -36.72(17) 10_557 .
B1 Mn1 C2_1 C1_1 78.58(17) . .
C1_1 C2_1 C3_1 C3_1 0.1(2) . 10_557
Mn1 C2_1 C3_1 C3_1 -61.76(6) . 10_557
C1_1 C2_1 C3_1 Mn1 61.89(19) . .
C1 Mn1 C3_1 C2_1 153.17(14) . .
C2 Mn1 C3_1 C2_1 -107.5(2) 10_557 .
C2 Mn1 C3_1 C2_1 58.14(16) . .
C3_1 Mn1 C3_1 C2_1 -116.95(13) 10_557 .
C2_1 Mn1 C3_1 C2_1 -79.34(19) 10_557 .
C1_1 Mn1 C3_1 C2_1 -37.12(13) . .
B1 Mn1 C3_1 C2_1 41.1(3) . .
C1 Mn1 C3_1 C3_1 -89.88(4) . 10_557
C2 Mn1 C3_1 C3_1 9.47(17) 10_557 10_557
C2 Mn1 C3_1 C3_1 175.09(9) . 10_557
C2_1 Mn1 C3_1 C3_1 116.95(13) . 10_557
C2_1 Mn1 C3_1 C3_1 37.61(9) 10_557 10_557
C1_1 Mn1 C3_1 C3_1 79.84(6) . 10_557
B1 Mn1 C3_1 C3_1 158.0(3) . 10_557
C2 B1 C1_2 C2_2 -60.15(17) . .
C2 B1 C1_2 C2_2 60.15(17) 10_557 .
P1_3 B1 C1_2 C2_2 180.0 . .
Mn1 B1 C1_2 C2_2 0.0 . .
C2 B1 C1_2 C3_2 180.0(2) . 10_557
C2 B1 C1_2 C3_2 -59.7(3) 10_557 10_557
P1_3 B1 C1_2 C3_2 60.15(19) . 10_557
Mn1 B1 C1_2 C3_2 -119.85(19) . 10_557
C2 B1 C1_2 C3_2 59.7(3) . .
C2 B1 C1_2 C3_2 180.0(2) 10_557 .
P1_3 B1 C1_2 C3_2 -60.15(19) . .
Mn1 B1 C1_2 C3_2 119.85(19) . .
C1_2 B1 P1_3 C2_3 118.95(10) . .
C2 B1 P1_3 C2_3 -5.3(2) . .
C2 B1 P1_3 C2_3 -116.75(14) 10_557 .
Mn1 B1 P1_3 C2_3 -61.05(10) . .
C1_2 B1 P1_3 C2_3 -118.95(10) . 10_557
C2 B1 P1_3 C2_3 116.75(14) . 10_557
C2 B1 P1_3 C2_3 5.3(2) 10_557 10_557
Mn1 B1 P1_3 C2_3 61.05(10) . 10_557
C1_2 B1 P1_3 C1_3 0.0 . .
C2 B1 P1_3 C1_3 -124.30(14) . .
C2 B1 P1_3 C1_3 124.30(14) 10_557 .
Mn1 B1 P1_3 C1_3 180.0 . .
