#------------------------------------------------------------------------------
#$Date: 2022-03-18 02:04:29 +0200 (Fri, 18 Mar 2022) $
#$Revision: 273763 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/97/7709774.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_7709774
loop_
_publ_author_name
'Kishino, Masamichi'
'Takaoka, Satoko'
'Shibutani, Yuki'
'Kusumoto, Shuhei'
'Nozaki, Kyoko'
_publ_section_title
;
 Synthesis and reactivity of PC(sp3)P-pincer iridium complexes bearing a
 diborylmethyl anion
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00513A
_journal_year                    2022
_chemical_formula_sum            'C31 H52 B2 N2 P2'
_chemical_formula_weight         532.27
_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
;
2021-11-10 deposited with the CCDC.	2022-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                102.894(2)
_cell_angle_beta                 106.128(6)
_cell_angle_gamma                112.723(5)
_cell_formula_units_Z            2
_cell_length_a                   11.163(6)
_cell_length_b                   12.733(7)
_cell_length_c                   14.239(8)
_cell_measurement_reflns_used    4117
_cell_measurement_temperature    93
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.5
_cell_volume                     1664.0(16)
_computing_cell_refinement
;
Rigaku CrystalClear-SM Expert 2.0 r3
;
_computing_data_collection
;
Rigaku CrystalClear-SM Expert 2.0 r3
;
_computing_data_reduction
;
Rigaku CrystalClear-SM Expert 2.0 r3
;
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.6533
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type
;
Rigaku CrystalClear-SM Expert 2.0 r3
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.1125
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11025
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.511
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_description       Block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0737
_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)+(0.0403P)²+2.8126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1698
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3761
_reflns_number_total             5716
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00513a3.cif
_cod_data_source_block           5_ligand
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7709774
_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   0.982
_shelx_estimated_absorpt_t_max   0.988
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
C1 C 0.3736(4) 0.3381(3) 0.5149(3) 0.0197(9) Uani 1 1 d . . . . .
H1 H 0.318343 0.283718 0.544433 0.024 Uiso 1 1 calc R U . . .
H1A H 0.353461 0.407859 0.520570 0.024 Uiso 1 1 calc R U . . .
B1 B 0.3392(5) 0.2656(4) 0.3974(4) 0.0194(10) Uani 1 1 d . . . . .
N1 N 0.4674(3) 0.2747(3) 0.3922(2) 0.0162(7) Uani 1 1 d . . . . .
N2 N 0.5870(3) 0.3500(3) 0.4948(2) 0.0157(7) Uani 1 1 d . . . . .
B2 B 0.5385(5) 0.3844(4) 0.5727(4) 0.0198(10) Uani 1 1 d . . . . .
C2 C 0.1973(4) 0.2076(4) 0.2963(3) 0.0194(9) Uani 1 1 d . . . . .
H32 H 0.202075 0.150770 0.239155 0.023 Uiso 1 1 calc R U . . .
H33 H 0.191873 0.274160 0.273492 0.023 Uiso 1 1 calc R U . . .
P1 P 0.03128(11) 0.12284(10) 0.31176(8) 0.0198(3) Uani 1 1 d . . . . .
C3 C 0.6367(4) 0.4576(3) 0.6934(3) 0.0185(9) Uani 1 1 d . . . . .
H34 H 0.643522 0.539990 0.712833 0.022 Uiso 1 1 calc R U . . .
H35 H 0.733204 0.469223 0.704340 0.022 Uiso 1 1 calc R U . . .
P2 P 0.58025(11) 0.38719(9) 0.78526(8) 0.0189(3) Uani 1 1 d . . . . .
C4 C -0.1036(4) 0.1142(4) 0.1900(3) 0.0243(9) Uani 1 1 d . . . . .
C5 C -0.2534(4) 0.0185(4) 0.1704(3) 0.0309(10) Uani 1 1 d . . . . .
H5 H -0.324646 0.029447 0.121287 0.046 Uiso 1 1 calc R U . . .
H5A H -0.264474 0.029377 0.237214 0.046 Uiso 1 1 calc R U . . .
H5B H -0.266389 -0.064194 0.140090 0.046 Uiso 1 1 calc R U . . .
C6 C -0.0796(4) 0.0906(4) 0.0883(3) 0.0309(11) Uani 1 1 d . . . . .
H6 H -0.091382 0.007534 0.063317 0.046 Uiso 1 1 calc R U . . .
H6A H 0.016710 0.150546 0.101970 0.046 Uiso 1 1 calc R U . . .
H6B H -0.148839 0.098473 0.034433 0.046 Uiso 1 1 calc R U . . .
C7 C -0.0954(4) 0.2413(4) 0.2233(3) 0.0309(10) Uani 1 1 d . . . . .
H7 H -0.162681 0.245311 0.164860 0.046 Uiso 1 1 calc R U . . .
H7A H 0.001131 0.304870 0.241545 0.046 Uiso 1 1 calc R U . . .
H7B H -0.119343 0.254506 0.284542 0.046 Uiso 1 1 calc R U . . .
C8 C 0.0207(4) -0.0321(4) 0.2929(3) 0.0254(10) Uani 1 1 d . . . . .
C9 C -0.1030(5) -0.1099(4) 0.3188(4) 0.0427(13) Uani 1 1 d . . . . .
H9 H -0.193773 -0.129991 0.265028 0.064 Uiso 1 1 calc R U . . .
H9A H -0.092456 -0.062867 0.388010 0.064 Uiso 1 1 calc R U . . .
H9B H -0.100696 -0.185786 0.319863 0.064 Uiso 1 1 calc R U . . .
C10 C 0.0017(5) -0.1067(4) 0.1839(3) 0.0362(11) Uani 1 1 d . . . . .
H10 H 0.078430 -0.057940 0.166159 0.054 Uiso 1 1 calc R U . . .
H10A H -0.089964 -0.127256 0.130943 0.054 Uiso 1 1 calc R U . . .
H10B H 0.004710 -0.182326 0.184919 0.054 Uiso 1 1 calc R U . . .
C11 C 0.1586(4) -0.0092(4) 0.3763(3) 0.0273(10) Uani 1 1 d . . . . .
H11 H 0.151083 -0.087649 0.378829 0.041 Uiso 1 1 calc R U . . .
H11A H 0.174537 0.043174 0.445310 0.041 Uiso 1 1 calc R U . . .
H11B H 0.238273 0.031679 0.358070 0.041 Uiso 1 1 calc R U . . .
C12 C 0.7142(4) 0.5154(4) 0.9163(3) 0.0226(9) Uani 1 1 d . . . . .
C13 C 0.8708(5) 0.5685(5) 0.9349(4) 0.0491(14) Uani 1 1 d . . . . .
H13 H 0.927850 0.640794 1.000637 0.074 Uiso 1 1 calc R U . . .
H13A H 0.883824 0.592228 0.876077 0.074 Uiso 1 1 calc R U . . .
H13B H 0.901170 0.506578 0.939920 0.074 Uiso 1 1 calc R U . . .
C14 C 0.6925(7) 0.4754(5) 1.0056(4) 0.0662(19) Uani 1 1 d . . . . .
H14 H 0.742876 0.547372 1.071423 0.099 Uiso 1 1 calc R U . . .
H14A H 0.729804 0.418073 1.012876 0.099 Uiso 1 1 calc R U . . .
H14B H 0.590918 0.434800 0.990231 0.099 Uiso 1 1 calc R U . . .
C15 C 0.6750(5) 0.6187(4) 0.9197(4) 0.0393(12) Uani 1 1 d . . . . .
H15 H 0.574078 0.586476 0.906043 0.059 Uiso 1 1 calc R U . . .
H15A H 0.693243 0.650756 0.865750 0.059 Uiso 1 1 calc R U . . .
H15B H 0.732442 0.684719 0.989325 0.059 Uiso 1 1 calc R U . . .
C16 C 0.6237(4) 0.2566(4) 0.7629(3) 0.0246(9) Uani 1 1 d . . . . .
C17 C 0.6061(6) 0.1993(4) 0.8463(4) 0.0430(13) Uani 1 1 d . . . . .
H17 H 0.597598 0.117311 0.822468 0.065 Uiso 1 1 calc R U . . .
H17A H 0.520382 0.192836 0.856087 0.065 Uiso 1 1 calc R U . . .
H17B H 0.689172 0.251276 0.913294 0.065 Uiso 1 1 calc R U . . .
C18 C 0.5056(5) 0.1592(4) 0.6559(3) 0.0344(11) Uani 1 1 d . . . . .
H18 H 0.517776 0.188635 0.599506 0.052 Uiso 1 1 calc R U . . .
H18A H 0.412732 0.144226 0.656123 0.052 Uiso 1 1 calc R U . . .
H18B H 0.511145 0.082648 0.644092 0.052 Uiso 1 1 calc R U . . .
C19 C 0.7673(5) 0.2831(4) 0.7597(4) 0.0367(11) Uani 1 1 d . . . . .
H19 H 0.842591 0.336124 0.830224 0.055 Uiso 1 1 calc R U . . .
H19A H 0.781907 0.324487 0.710360 0.055 Uiso 1 1 calc R U . . .
H19B H 0.769925 0.205856 0.736520 0.055 Uiso 1 1 calc R U . . .
C20 C 0.5020(4) 0.2622(4) 0.3020(3) 0.0182(8) Uani 1 1 d . . . . .
C21 C 0.4320(4) 0.1478(4) 0.2221(3) 0.0195(9) Uani 1 1 d . . . . .
H21 H 0.365906 0.078702 0.228797 0.023 Uiso 1 1 calc R U . . .
C22 C 0.4595(4) 0.1349(4) 0.1313(3) 0.0276(10) Uani 1 1 d . . . . .
H22 H 0.410004 0.056997 0.075435 0.033 Uiso 1 1 calc R U . . .
C23 C 0.5574(4) 0.2338(4) 0.1221(3) 0.0267(10) Uani 1 1 d . . . . .
H23 H 0.575078 0.224226 0.060000 0.032 Uiso 1 1 calc R U . . .
C24 C 0.6302(4) 0.3473(4) 0.2032(3) 0.0244(9) Uani 1 1 d . . . . .
H24 H 0.699601 0.415287 0.197666 0.029 Uiso 1 1 calc R U . . .
C25 C 0.6017(4) 0.3619(4) 0.2929(3) 0.0206(9) Uani 1 1 d . . . . .
H25 H 0.650479 0.440282 0.348156 0.025 Uiso 1 1 calc R U . . .
C26 C 0.7137(4) 0.3406(3) 0.5091(3) 0.0162(8) Uani 1 1 d . . . . .
C27 C 0.7077(4) 0.2279(4) 0.4674(3) 0.0203(9) Uani 1 1 d . . . . .
H27 H 0.618587 0.155876 0.427464 0.024 Uiso 1 1 calc R U . . .
C28 C 0.8327(4) 0.2218(4) 0.4845(3) 0.0252(10) Uani 1 1 d . . . . .
H28 H 0.829011 0.145176 0.455697 0.030 Uiso 1 1 calc R U . . .
C29 C 0.9634(5) 0.3264(4) 0.5435(3) 0.0299(10) Uani 1 1 d . . . . .
H29 H 1.048747 0.321336 0.555578 0.036 Uiso 1 1 calc R U . . .
C30 C 0.9686(4) 0.4379(4) 0.5844(3) 0.0265(10) Uani 1 1 d . . . . .
H30 H 1.057846 0.509305 0.626088 0.032 Uiso 1 1 calc R U . . .
C31 C 0.8442(4) 0.4466(4) 0.5650(3) 0.0201(9) Uani 1 1 d . . . . .
H31 H 0.848327 0.524244 0.589727 0.024 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'
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 '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
B1 C1 B2 102.8(3) . . ?
B1 C1 H1 111.2 . . ?
B2 C1 H1 111.2 . . ?
B1 C1 H1A 111.2 . . ?
B2 C1 H1A 111.2 . . ?
H1 C1 H1A 109.1 . . ?
N1 B1 C1 107.8(3) . . ?
N1 B1 C2 122.6(4) . . ?
C1 B1 C2 129.0(4) . . ?
B1 N1 C20 128.0(3) . . ?
B1 N1 N2 111.2(3) . . ?
C20 N1 N2 116.3(3) . . ?
B2 N2 C26 128.1(3) . . ?
B2 N2 N1 110.3(3) . . ?
C26 N2 N1 117.2(3) . . ?
N2 B2 C3 124.2(4) . . ?
N2 B2 C1 107.6(3) . . ?
C3 B2 C1 128.2(4) . . ?
B1 C2 P1 115.9(3) . . ?
B1 C2 H32 108.3 . . ?
P1 C2 H32 108.3 . . ?
B1 C2 H33 108.3 . . ?
P1 C2 H33 108.3 . . ?
H32 C2 H33 107.4 . . ?
C2 P1 C8 102.05(18) . . ?
C2 P1 C4 99.95(18) . . ?
C8 P1 C4 110.08(18) . . ?
B2 C3 P2 116.5(3) . . ?
B2 C3 H34 108.2 . . ?
P2 C3 H34 108.2 . . ?
B2 C3 H35 108.2 . . ?
P2 C3 H35 108.2 . . ?
H34 C3 H35 107.3 . . ?
C3 P2 C16 101.83(18) . . ?
C3 P2 C12 100.29(18) . . ?
C16 P2 C12 110.27(19) . . ?
C6 C4 C7 108.5(3) . . ?
C6 C4 C5 110.1(3) . . ?
C7 C4 C5 107.5(3) . . ?
C6 C4 P1 117.6(3) . . ?
C7 C4 P1 103.6(3) . . ?
C5 C4 P1 109.0(3) . . ?
C4 C5 H5 109.5 . . ?
C4 C5 H5A 109.5 . . ?
H5 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C6 H6 109.5 . . ?
C4 C6 H6A 109.5 . . ?
H6 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C7 H7 109.5 . . ?
C4 C7 H7A 109.5 . . ?
H7 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C11 C8 C10 109.1(3) . . ?
C11 C8 C9 107.0(4) . . ?
C10 C8 C9 108.8(4) . . ?
C11 C8 P1 106.2(3) . . ?
C10 C8 P1 116.8(3) . . ?
C9 C8 P1 108.6(3) . . ?
C8 C9 H9 109.5 . . ?
C8 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C10 H10 109.5 . . ?
C8 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C11 H11 109.5 . . ?
C8 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C14 C12 C13 109.8(4) . . ?
C14 C12 C15 106.9(4) . . ?
C13 C12 C15 107.8(4) . . ?
C14 C12 P2 109.7(3) . . ?
C13 C12 P2 117.3(3) . . ?
C15 C12 P2 104.8(3) . . ?
C12 C13 H13 109.5 . . ?
C12 C13 H13A 109.5 . . ?
H13 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C14 H14 109.5 . . ?
C12 C14 H14A 109.5 . . ?
H14 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C15 H15 109.5 . . ?
C12 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C19 C16 C18 108.9(4) . . ?
C19 C16 C17 109.0(4) . . ?
C18 C16 C17 106.5(4) . . ?
C19 C16 P2 118.0(3) . . ?
C18 C16 P2 104.5(3) . . ?
C17 C16 P2 109.2(3) . . ?
C16 C17 H17 109.5 . . ?
C16 C17 H17A 109.5 . . ?
H17 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C18 H18 109.5 . . ?
C16 C18 H18A 109.5 . . ?
H18 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C19 H19 109.5 . . ?
C16 C19 H19A 109.5 . . ?
H19 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C21 C20 C25 119.9(4) . . ?
C21 C20 N1 118.5(3) . . ?
C25 C20 N1 121.6(3) . . ?
C20 C21 C22 119.3(4) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 120.7(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.9(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 120.1(4) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C31 C26 C27 120.2(4) . . ?
C31 C26 N2 118.8(3) . . ?
C27 C26 N2 121.0(3) . . ?
C28 C27 C26 119.5(4) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 120.7(4) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 119.6(4) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 120.6(4) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C26 C31 C30 119.3(4) . . ?
C26 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
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
C1 B1 1.574(6) . ?
C1 B2 1.586(6) . ?
C1 H1 0.9900 . ?
C1 H1A 0.9900 . ?
B1 N1 1.415(5) . ?
B1 C2 1.576(6) . ?
N1 C20 1.433(5) . ?
N1 N2 1.462(4) . ?
N2 B2 1.420(5) . ?
N2 C26 1.427(5) . ?
B2 C3 1.572(6) . ?
C2 P1 1.853(4) . ?
C2 H32 0.9900 . ?
C2 H33 0.9900 . ?
P1 C8 1.883(4) . ?
P1 C4 1.903(4) . ?
C3 P2 1.860(4) . ?
C3 H34 0.9900 . ?
C3 H35 0.9900 . ?
P2 C16 1.891(4) . ?
P2 C12 1.894(4) . ?
C4 C6 1.531(6) . ?
C4 C7 1.539(6) . ?
C4 C5 1.540(5) . ?
C5 H5 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 H6 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C11 1.532(6) . ?
C8 C10 1.536(6) . ?
C8 C9 1.553(6) . ?
C9 H9 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C14 1.517(6) . ?
C12 C13 1.527(6) . ?
C12 C15 1.533(6) . ?
C13 H13 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 H14 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C19 1.521(6) . ?
C16 C18 1.541(6) . ?
C16 C17 1.545(6) . ?
C17 H17 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 H18 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 H19 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 C21 1.383(5) . ?
C20 C25 1.389(5) . ?
C21 C22 1.399(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.374(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.391(5) . ?
C26 C27 1.393(5) . ?
C27 C28 1.384(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
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
B2 C1 B1 N1 -1.5(4) . . . . ?
B2 C1 B1 C2 -173.1(4) . . . . ?
C1 B1 N1 C20 -156.8(3) . . . . ?
C2 B1 N1 C20 15.5(6) . . . . ?
C1 B1 N1 N2 -1.7(4) . . . . ?
C2 B1 N1 N2 170.5(3) . . . . ?
B1 N1 N2 B2 4.8(4) . . . . ?
C20 N1 N2 B2 163.0(3) . . . . ?
B1 N1 N2 C26 163.4(3) . . . . ?
C20 N1 N2 C26 -38.4(4) . . . . ?
C26 N2 B2 C3 19.8(6) . . . . ?
N1 N2 B2 C3 175.5(3) . . . . ?
C26 N2 B2 C1 -161.3(3) . . . . ?
N1 N2 B2 C1 -5.6(4) . . . . ?
B1 C1 B2 N2 4.3(4) . . . . ?
B1 C1 B2 C3 -176.8(4) . . . . ?
N1 B1 C2 P1 146.0(3) . . . . ?
C1 B1 C2 P1 -43.6(5) . . . . ?
B1 C2 P1 C8 -82.9(3) . . . . ?
B1 C2 P1 C4 163.9(3) . . . . ?
N2 B2 C3 P2 -125.8(4) . . . . ?
C1 B2 C3 P2 55.5(5) . . . . ?
B2 C3 P2 C16 73.5(3) . . . . ?
B2 C3 P2 C12 -173.0(3) . . . . ?
C2 P1 C8 C11 57.5(3) . . . . ?
C4 P1 C8 C11 163.0(3) . . . . ?
C2 P1 C8 C10 -64.4(3) . . . . ?
C4 P1 C8 C10 41.0(4) . . . . ?
C2 P1 C8 C9 172.2(3) . . . . ?
C4 P1 C8 C9 -82.3(3) . . . . ?
C3 P2 C12 C14 -177.3(4) . . . . ?
C16 P2 C12 C14 -70.5(4) . . . . ?
C3 P2 C12 C13 -51.2(4) . . . . ?
C16 P2 C12 C13 55.6(4) . . . . ?
C3 P2 C12 C15 68.2(3) . . . . ?
C16 P2 C12 C15 175.0(3) . . . . ?
C3 P2 C16 C19 45.7(3) . . . . ?
C12 P2 C16 C19 -60.0(4) . . . . ?
C3 P2 C16 C18 -75.4(3) . . . . ?
C12 P2 C16 C18 178.8(3) . . . . ?
C3 P2 C16 C17 171.0(3) . . . . ?
C12 P2 C16 C17 65.2(3) . . . . ?
B1 N1 C20 C21 -68.5(5) . . . . ?
N2 N1 C20 C21 137.6(3) . . . . ?
B1 N1 C20 C25 110.6(4) . . . . ?
N2 N1 C20 C25 -43.4(5) . . . . ?
C25 C20 C21 C22 -2.0(6) . . . . ?
N1 C20 C21 C22 177.1(3) . . . . ?
C20 C21 C22 C23 1.6(6) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C22 C23 C24 C25 -1.6(6) . . . . ?
C21 C20 C25 C24 0.7(6) . . . . ?
N1 C20 C25 C24 -178.4(3) . . . . ?
C23 C24 C25 C20 1.1(6) . . . . ?
B2 N2 C26 C31 -65.3(5) . . . . ?
N1 N2 C26 C31 140.4(3) . . . . ?
B2 N2 C26 C27 115.1(4) . . . . ?
N1 N2 C26 C27 -39.1(5) . . . . ?
C31 C26 C27 C28 1.8(5) . . . . ?
N2 C26 C27 C28 -178.7(3) . . . . ?
C26 C27 C28 C29 0.5(6) . . . . ?
C27 C28 C29 C30 -0.7(6) . . . . ?
C28 C29 C30 C31 -1.5(6) . . . . ?
C27 C26 C31 C30 -3.9(5) . . . . ?
N2 C26 C31 C30 176.6(3) . . . . ?
C29 C30 C31 C26 3.7(6) . . . . ?
