#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:46:20 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267058 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/96/1559669.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_1559669
loop_
_publ_author_name
'Zhang, Jian'
'Xie, Zuowei'
_publ_section_title
;
 Tri-insertion with dearomatization of terminal arylalkynes using a
 carborane based frustrated Lewis pair template.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1745
_journal_page_last               1749
_journal_paper_doi               10.1039/d0sc05755j
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C54 H65 B11 N O2 P'
_chemical_formula_weight         909.95
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-09-02 deposited with the CCDC.	2020-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                91.902(3)
_cell_angle_beta                 112.387(3)
_cell_angle_gamma                107.918(3)
_cell_formula_units_Z            2
_cell_length_a                   13.061(2)
_cell_length_b                   13.363(3)
_cell_length_c                   17.006(3)
_cell_measurement_reflns_used    997
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     2572.9(8)
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_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  0.1190
_diffrn_reflns_av_sigmaI/netI    0.1168
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33275
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.6994
_exptl_absorpt_correction_T_min  0.5801
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         9054
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1010P)²+0.8424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.2048
_reflns_number_gt                5887
_reflns_number_total             9054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0sc05755j2.cif
_cod_data_source_block           3-Ph
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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 

 Adding full bibliography for 1559665--1559672.cif.

 Adding full bibliography for 1559665--1559672.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1559669
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.62467(7) 0.89824(6) 0.29001(5) 0.0173(2) Uani 1 1 d . . .
N1 N 0.0421(2) 0.6486(2) 0.10573(16) 0.0270(6) Uani 1 1 d . . .
C1 C 0.7432(3) 1.0274(2) 0.34035(18) 0.0178(6) Uani 1 1 d . . .
C2 C 0.7632(3) 1.1192(2) 0.27534(18) 0.0183(6) Uani 1 1 d . . .
C11 C 0.6803(3) 0.7980(2) 0.26749(19) 0.0201(7) Uani 1 1 d . . .
C12 C 0.7622(3) 0.7650(3) 0.3311(2) 0.0266(7) Uani 1 1 d . . .
H12A H 0.7962 0.7996 0.3895 0.032 Uiso 1 1 calc R . .
C13 C 0.7941(3) 0.6813(3) 0.3088(2) 0.0318(8) Uani 1 1 d . . .
H13A H 0.8503 0.6591 0.3520 0.038 Uiso 1 1 calc R . .
C14 C 0.7442(3) 0.6307(3) 0.2241(2) 0.0347(8) Uani 1 1 d . . .
H14A H 0.7647 0.5727 0.2093 0.042 Uiso 1 1 calc R . .
C15 C 0.6652(3) 0.6638(3) 0.1615(2) 0.0351(9) Uani 1 1 d . . .
H15A H 0.6325 0.6293 0.1032 0.042 Uiso 1 1 calc R . .
C16 C 0.6321(3) 0.7468(2) 0.1817(2) 0.0247(7) Uani 1 1 d . . .
H16A H 0.5771 0.7690 0.1376 0.030 Uiso 1 1 calc R . .
C17 C 0.5569(3) 0.8621(2) 0.36413(19) 0.0211(7) Uani 1 1 d . . .
C18 C 0.5878(3) 0.7962(3) 0.4236(2) 0.0316(8) Uani 1 1 d . . .
H18A H 0.6448 0.7654 0.4247 0.038 Uiso 1 1 calc R . .
C19 C 0.5353(4) 0.7754(3) 0.4811(2) 0.0411(10) Uani 1 1 d . . .
H19A H 0.5568 0.7307 0.5220 0.049 Uiso 1 1 calc R . .
C20 C 0.4522(4) 0.8195(3) 0.4792(2) 0.0417(10) Uani 1 1 d . . .
H20A H 0.4169 0.8052 0.5192 0.050 Uiso 1 1 calc R . .
C21 C 0.4198(3) 0.8836(3) 0.4202(2) 0.0334(8) Uani 1 1 d . . .
H21A H 0.3615 0.9128 0.4189 0.040 Uiso 1 1 calc R . .
C22 C 0.4717(3) 0.9060(3) 0.3628(2) 0.0254(7) Uani 1 1 d . . .
H22A H 0.4498 0.9511 0.3224 0.030 Uiso 1 1 calc R . .
C23 C 0.6437(3) 1.1887(2) 0.13113(18) 0.0208(7) Uani 1 1 d . . .
C24 C 0.6713(3) 1.2342(2) 0.06588(19) 0.0246(7) Uani 1 1 d . . .
H24A H 0.7136 1.2059 0.0421 0.030 Uiso 1 1 calc R . .
C25 C 0.6386(3) 1.3201(3) 0.0344(2) 0.0324(8) Uani 1 1 d . . .
H25A H 0.6587 1.3488 -0.0103 0.039 Uiso 1 1 calc R . .
C26 C 0.5779(3) 1.3630(3) 0.0676(2) 0.0364(9) Uani 1 1 d . . .
H26A H 0.5572 1.4223 0.0471 0.044 Uiso 1 1 calc R . .
C27 C 0.5473(3) 1.3190(3) 0.1312(2) 0.0362(9) Uani 1 1 d . . .
H27A H 0.5054 1.3483 0.1549 0.043 Uiso 1 1 calc R . .
C28 C 0.5773(3) 1.2327(3) 0.1604(2) 0.0293(8) Uani 1 1 d . . .
H28A H 0.5519 1.2016 0.2022 0.035 Uiso 1 1 calc R . .
C29 C 0.7396(3) 1.0405(2) 0.11381(18) 0.0201(7) Uani 1 1 d . . .
C30 C 0.6836(3) 0.9413(3) 0.0589(2) 0.0269(7) Uani 1 1 d . . .
H30A H 0.6070 0.8986 0.0528 0.032 Uiso 1 1 calc R . .
C31 C 0.7356(3) 0.9031(3) 0.0129(2) 0.0370(9) Uani 1 1 d . . .
H31A H 0.6942 0.8354 -0.0237 0.044 Uiso 1 1 calc R . .
C32 C 0.8462(3) 0.9616(3) 0.0197(2) 0.0362(9) Uani 1 1 d . . .
H32A H 0.8828 0.9342 -0.0102 0.043 Uiso 1 1 calc R . .
C33 C 0.9032(3) 1.0617(3) 0.0711(2) 0.0329(8) Uani 1 1 d . . .
H33A H 0.9789 1.1043 0.0755 0.039 Uiso 1 1 calc R . .
C34 C 0.8504(3) 1.0996(3) 0.1161(2) 0.0279(8) Uani 1 1 d . . .
H34A H 0.8909 1.1689 0.1501 0.033 Uiso 1 1 calc R . .
C41 C 0.5531(3) 0.9929(2) 0.15023(18) 0.0201(7) Uani 1 1 d . . .
H41A H 0.4905 0.9942 0.0986 0.024 Uiso 1 1 calc R . .
C42 C 0.5177(3) 0.9146(2) 0.19211(18) 0.0178(6) Uani 1 1 d . . .
C43 C 0.3940(3) 0.8400(2) 0.16372(18) 0.0192(7) Uani 1 1 d . . .
C44 C 0.3016(3) 0.8779(2) 0.12542(18) 0.0221(7) Uani 1 1 d . . .
H44A H 0.3185 0.9487 0.1135 0.026 Uiso 1 1 calc R . .
C45 C 0.1858(3) 0.8147(3) 0.10431(19) 0.0235(7) Uani 1 1 d . . .
H45A H 0.1241 0.8423 0.0784 0.028 Uiso 1 1 calc R . .
C46 C 0.1598(3) 0.7115(3) 0.12085(19) 0.0237(7) Uani 1 1 d . . .
C47 C 0.2507(3) 0.6710(3) 0.1560(2) 0.0261(7) Uani 1 1 d . . .
H47A H 0.2332 0.5990 0.1648 0.031 Uiso 1 1 calc R . .
C48 C 0.3658(3) 0.7348(3) 0.17787(19) 0.0248(7) Uani 1 1 d . . .
H48A H 0.4272 0.7066 0.2031 0.030 Uiso 1 1 calc R . .
C101 C -0.0517(3) 0.6433(2) 0.02627(19) 0.0242(7) Uani 1 1 d . . .
C102 C -0.0342(3) 0.6437(3) -0.0490(2) 0.0339(8) Uani 1 1 d . . .
H10A H 0.0404 0.6470 -0.0473 0.041 Uiso 1 1 calc R . .
C103 C -0.1244(3) 0.6394(3) -0.1268(2) 0.0427(10) Uani 1 1 d . . .
H10B H -0.1109 0.6409 -0.1778 0.051 Uiso 1 1 calc R . .
C104 C -0.2335(4) 0.6330(3) -0.1312(3) 0.0471(10) Uani 1 1 d . . .
H10C H -0.2958 0.6288 -0.1850 0.057 Uiso 1 1 calc R . .
C105 C -0.2508(3) 0.6328(3) -0.0561(3) 0.0500(11) Uani 1 1 d . . .
H10D H -0.3259 0.6287 -0.0585 0.060 Uiso 1 1 calc R . .
C106 C -0.1608(3) 0.6385(3) 0.0227(2) 0.0371(9) Uani 1 1 d . . .
H10E H -0.1739 0.6391 0.0739 0.045 Uiso 1 1 calc R . .
C107 C 0.0218(3) 0.5995(2) 0.17374(19) 0.0224(7) Uani 1 1 d . . .
C108 C -0.0682(3) 0.5036(3) 0.1570(2) 0.0277(8) Uani 1 1 d . . .
H10F H -0.1175 0.4694 0.0990 0.033 Uiso 1 1 calc R . .
C109 C -0.0876(3) 0.4564(3) 0.2237(2) 0.0307(8) Uani 1 1 d . . .
H10G H -0.1503 0.3905 0.2112 0.037 Uiso 1 1 calc R . .
C110 C -0.0167(3) 0.5045(3) 0.3078(2) 0.0359(9) Uani 1 1 d . . .
H11A H -0.0301 0.4723 0.3536 0.043 Uiso 1 1 calc R . .
C111 C 0.0742(3) 0.5998(3) 0.3252(2) 0.0383(9) Uani 1 1 d . . .
H11B H 0.1239 0.6329 0.3834 0.046 Uiso 1 1 calc R . .
C112 C 0.0940(3) 0.6479(3) 0.2593(2) 0.0322(8) Uani 1 1 d . . .
H11C H 0.1568 0.7138 0.2723 0.039 Uiso 1 1 calc R . .
C201 C 0.3819(5) 0.5737(4) 0.6213(4) 0.0774(15) Uani 1 1 d . . .
H20B H 0.3110 0.5268 0.6261 0.116 Uiso 1 1 calc R . .
H20C H 0.3597 0.5958 0.5646 0.116 Uiso 1 1 calc R . .
H20D H 0.4199 0.6369 0.6666 0.116 Uiso 1 1 calc R . .
C202 C 0.4656(5) 0.5151(4) 0.6314(3) 0.0661(13) Uani 1 1 d . . .
H20E H 0.4878 0.4920 0.6884 0.079 Uiso 1 1 calc R . .
H20F H 0.4274 0.4508 0.5861 0.079 Uiso 1 1 calc R . .
C203 C 0.6494(5) 0.5326(4) 0.6256(3) 0.0638(13) Uani 1 1 d . . .
H20G H 0.6114 0.4728 0.5765 0.077 Uiso 1 1 calc R . .
H20H H 0.6749 0.5036 0.6798 0.077 Uiso 1 1 calc R . .
C204 C 0.7539(4) 0.6129(5) 0.6194(3) 0.0776(15) Uani 1 1 d . . .
H20I H 0.8108 0.5787 0.6202 0.116 Uiso 1 1 calc R . .
H20J H 0.7914 0.6716 0.6684 0.116 Uiso 1 1 calc R . .
H20K H 0.7281 0.6409 0.5654 0.116 Uiso 1 1 calc R . .
C205 C 0.6638(5) 0.8576(4) 0.7430(4) 0.0769(15) Uani 1 1 d . . .
H20L H 0.6675 0.7925 0.7671 0.115 Uiso 1 1 calc R . .
H20M H 0.5987 0.8387 0.6855 0.115 Uiso 1 1 calc R . .
H20N H 0.6506 0.9045 0.7808 0.115 Uiso 1 1 calc R . .
C206 C 0.7784(6) 0.9145(5) 0.7363(5) 0.112(2) Uani 1 1 d D . .
H20O H 0.8440 0.9322 0.7943 0.135 Uiso 1 1 calc R . .
H20P H 0.7922 0.8663 0.6990 0.135 Uiso 1 1 calc R . .
C207 C 0.8815(5) 1.0608(5) 0.6899(3) 0.0796(16) Uani 1 1 d . . .
H20Q H 0.8644 1.1131 0.6516 0.096 Uiso 1 1 calc R . .
H20R H 0.8991 1.0082 0.6595 0.096 Uiso 1 1 calc R . .
C208 C 0.9878(4) 1.1174(4) 0.7688(3) 0.0572(12) Uani 1 1 d . . .
H20S H 1.0538 1.1520 0.7534 0.086 Uiso 1 1 calc R . .
H20T H 1.0076 1.0663 0.8067 0.086 Uiso 1 1 calc R . .
H20U H 0.9727 1.1715 0.7988 0.086 Uiso 1 1 calc R . .
B3 B 0.6974(3) 1.1327(3) 0.3454(2) 0.0200(8) Uani 1 1 d . . .
H3 H 0.6026 1.1262 0.3212 0.024 Uiso 1 1 calc R . .
B4 B 0.7680(3) 1.0837(3) 0.4418(2) 0.0233(8) Uani 1 1 d . . .
H4 H 0.7204 1.0459 0.4817 0.028 Uiso 1 1 calc R . .
B5 B 0.8716(3) 1.0359(3) 0.4247(2) 0.0243(8) Uani 1 1 d . . .
H5 H 0.8919 0.9662 0.4531 0.029 Uiso 1 1 calc R . .
B6 B 0.8670(3) 1.0573(3) 0.3198(2) 0.0198(7) Uani 1 1 d . . .
H6 H 0.8837 1.0019 0.2792 0.024 Uiso 1 1 calc R . .
B7 B 0.8060(3) 1.2421(3) 0.3365(2) 0.0225(8) Uani 1 1 d . . .
H7 H 0.7839 1.3106 0.3070 0.027 Uiso 1 1 calc R . .
B8 B 0.8094(3) 1.2216(3) 0.4401(2) 0.0246(8) Uani 1 1 d . . .
H8 H 0.7892 1.2759 0.4791 0.030 Uiso 1 1 calc R . .
B9 B 0.9181(3) 1.1622(3) 0.4887(2) 0.0270(9) Uani 1 1 d . . .
H9 H 0.9709 1.1775 0.5602 0.032 Uiso 1 1 calc R . .
B10 B 0.9804(3) 1.1456(3) 0.4143(2) 0.0256(8) Uani 1 1 d . . .
H10 H 1.0742 1.1493 0.4364 0.031 Uiso 1 1 calc R . .
B11 B 0.9107(3) 1.1969(3) 0.3210(2) 0.0229(8) Uani 1 1 d . . .
H11 H 0.9587 1.2355 0.2815 0.028 Uiso 1 1 calc R . .
B12 B 0.9430(3) 1.2617(3) 0.4252(2) 0.0252(8) Uani 1 1 d . . .
H12 H 1.0121 1.3425 0.4549 0.030 Uiso 1 1 calc R . .
B13 B 0.6769(3) 1.0850(3) 0.1670(2) 0.0189(7) Uani 1 1 d . . .
O1 O 0.5682(3) 0.5837(2) 0.62427(18) 0.0563(8) Uani 1 1 d . . .
O2 O 0.7779(3) 1.0063(3) 0.7028(2) 0.0736(10) Uani 1 1 d D . .
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'
N N 0.0061 0.0033 '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'
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
C42 P1 C17 108.85(14) . . ?
C42 P1 C11 110.10(14) . . ?
C17 P1 C11 111.05(14) . . ?
C42 P1 C1 108.60(13) . . ?
C17 P1 C1 106.55(14) . . ?
C11 P1 C1 111.58(14) . . ?
C101 N1 C107 122.1(3) . . ?
C101 N1 C46 119.4(2) . . ?
C107 N1 C46 118.4(2) . . ?
B3 C1 C2 61.70(18) . . ?
B3 C1 B5 114.8(2) . . ?
C2 C1 B5 113.0(2) . . ?
B3 C1 B6 113.8(2) . . ?
C2 C1 B6 61.37(17) . . ?
B5 C1 B6 63.34(19) . . ?
B3 C1 B4 63.47(19) . . ?
C2 C1 B4 113.2(2) . . ?
B5 C1 B4 62.1(2) . . ?
B6 C1 B4 114.5(2) . . ?
B3 C1 P1 115.1(2) . . ?
C2 C1 P1 117.60(18) . . ?
B5 C1 P1 120.7(2) . . ?
B6 C1 P1 119.2(2) . . ?
B4 C1 P1 118.4(2) . . ?
C1 C2 B13 118.9(2) . . ?
C1 C2 B11 106.8(2) . . ?
B13 C2 B11 124.9(2) . . ?
C1 C2 B7 106.2(2) . . ?
B13 C2 B7 125.1(2) . . ?
B11 C2 B7 61.2(2) . . ?
C1 C2 B6 59.53(17) . . ?
B13 C2 B6 118.1(2) . . ?
B11 C2 B6 61.47(19) . . ?
B7 C2 B6 110.8(2) . . ?
C1 C2 B3 59.04(17) . . ?
B13 C2 B3 118.6(2) . . ?
B11 C2 B3 110.3(2) . . ?
B7 C2 B3 60.71(19) . . ?
B6 C2 B3 110.0(2) . . ?
C12 C11 C16 119.2(3) . . ?
C12 C11 P1 123.6(2) . . ?
C16 C11 P1 117.1(2) . . ?
C11 C12 C13 119.9(3) . . ?
C14 C13 C12 120.1(3) . . ?
C15 C14 C13 120.2(3) . . ?
C14 C15 C16 120.9(3) . . ?
C15 C16 C11 119.7(3) . . ?
C18 C17 C22 119.3(3) . . ?
C18 C17 P1 123.0(2) . . ?
C22 C17 P1 117.6(2) . . ?
C19 C18 C17 119.8(3) . . ?
C20 C19 C18 120.2(3) . . ?
C21 C20 C19 120.6(3) . . ?
C20 C21 C22 120.1(3) . . ?
C21 C22 C17 120.0(3) . . ?
C24 C23 C28 115.2(3) . . ?
C24 C23 B13 123.2(3) . . ?
C28 C23 B13 121.5(3) . . ?
C23 C24 C25 122.2(3) . . ?
C26 C25 C24 120.3(3) . . ?
C25 C26 C27 119.2(3) . . ?
C28 C27 C26 120.1(3) . . ?
C27 C28 C23 122.9(3) . . ?
C30 C29 C34 114.7(3) . . ?
C30 C29 B13 122.0(3) . . ?
C34 C29 B13 123.2(3) . . ?
C31 C30 C29 122.5(3) . . ?
C32 C31 C30 120.9(3) . . ?
C31 C32 C33 118.5(3) . . ?
C34 C33 C32 120.2(3) . . ?
C33 C34 C29 123.1(3) . . ?
C42 C41 B13 135.1(3) . . ?
C41 C42 C43 124.7(3) . . ?
C41 C42 P1 118.8(2) . . ?
C43 C42 P1 116.5(2) . . ?
C44 C43 C48 117.8(3) . . ?
C44 C43 C42 119.0(3) . . ?
C48 C43 C42 123.1(3) . . ?
C45 C44 C43 121.4(3) . . ?
C46 C45 C44 120.0(3) . . ?
C45 C46 C47 119.3(3) . . ?
C45 C46 N1 120.5(3) . . ?
C47 C46 N1 120.2(3) . . ?
C48 C47 C46 120.3(3) . . ?
C47 C48 C43 121.1(3) . . ?
C102 C101 C106 119.2(3) . . ?
C102 C101 N1 119.8(3) . . ?
C106 C101 N1 121.0(3) . . ?
C103 C102 C101 120.4(3) . . ?
C104 C103 C102 120.9(4) . . ?
C103 C104 C105 118.7(3) . . ?
C104 C105 C106 121.3(4) . . ?
C101 C106 C105 119.6(3) . . ?
C108 C107 C112 118.7(3) . . ?
C108 C107 N1 121.2(3) . . ?
C112 C107 N1 120.1(3) . . ?
C107 C108 C109 120.8(3) . . ?
C110 C109 C108 120.3(3) . . ?
C109 C110 C111 119.4(3) . . ?
C110 C111 C112 121.0(3) . . ?
C111 C112 C107 119.9(3) . . ?
O1 C202 C201 109.1(4) . . ?
O1 C203 C204 108.6(4) . . ?
O2 C206 C205 111.9(4) . . ?
O2 C207 C208 115.6(4) . . ?
C1 B3 C2 59.26(17) . . ?
C1 B3 B7 105.0(2) . . ?
C2 B3 B7 58.96(19) . . ?
C1 B3 B8 104.6(2) . . ?
C2 B3 B8 107.2(2) . . ?
B7 B3 B8 60.5(2) . . ?
C1 B3 B4 58.98(18) . . ?
C2 B3 B4 107.6(2) . . ?
B7 B3 B4 107.3(2) . . ?
B8 B3 B4 58.82(19) . . ?
C1 B4 B9 104.8(2) . . ?
C1 B4 B8 104.3(2) . . ?
B9 B4 B8 61.0(2) . . ?
C1 B4 B5 58.45(18) . . ?
B9 B4 B5 60.4(2) . . ?
B8 B4 B5 108.8(3) . . ?
C1 B4 B3 57.55(18) . . ?
B9 B4 B3 108.1(2) . . ?
B8 B4 B3 59.78(19) . . ?
B5 B4 B3 106.9(2) . . ?
C1 B5 B10 104.5(2) . . ?
C1 B5 B4 59.47(19) . . ?
B10 B5 B4 108.0(3) . . ?
C1 B5 B9 104.7(2) . . ?
B10 B5 B9 60.6(2) . . ?
B4 B5 B9 59.2(2) . . ?
C1 B5 B6 58.43(18) . . ?
B10 B5 B6 59.7(2) . . ?
B4 B5 B6 108.3(2) . . ?
B9 B5 B6 108.1(3) . . ?
C1 B6 C2 59.10(17) . . ?
C1 B6 B11 104.3(2) . . ?
C2 B6 B11 58.64(18) . . ?
C1 B6 B10 104.0(2) . . ?
C2 B6 B10 106.7(2) . . ?
B11 B6 B10 60.3(2) . . ?
C1 B6 B5 58.23(18) . . ?
C2 B6 B5 107.1(2) . . ?
B11 B6 B5 107.3(2) . . ?
B10 B6 B5 59.33(19) . . ?
C2 B7 B11 59.38(19) . . ?
C2 B7 B3 60.33(19) . . ?
B11 B7 B3 108.5(2) . . ?
C2 B7 B8 108.1(2) . . ?
B11 B7 B8 108.6(2) . . ?
B3 B7 B8 60.35(19) . . ?
C2 B7 B12 107.6(2) . . ?
B11 B7 B12 60.5(2) . . ?
B3 B7 B12 108.4(2) . . ?
B8 B7 B12 60.0(2) . . ?
B4 B8 B3 61.4(2) . . ?
B4 B8 B7 108.3(2) . . ?
B3 B8 B7 59.13(19) . . ?
B4 B8 B12 107.6(3) . . ?
B3 B8 B12 107.5(3) . . ?
B7 B8 B12 60.1(2) . . ?
B4 B8 B9 59.3(2) . . ?
B3 B8 B9 108.0(3) . . ?
B7 B8 B9 107.5(3) . . ?
B12 B8 B9 59.6(2) . . ?
B4 B9 B12 108.3(2) . . ?
B4 B9 B5 60.4(2) . . ?
B12 B9 B5 108.1(3) . . ?
B4 B9 B8 59.7(2) . . ?
B12 B9 B8 60.2(2) . . ?
B5 B9 B8 107.8(2) . . ?
B4 B9 B10 108.1(3) . . ?
B12 B9 B10 60.3(2) . . ?
B5 B9 B10 59.6(2) . . ?
B8 B9 B10 108.0(2) . . ?
B5 B10 B6 60.9(2) . . ?
B5 B10 B11 108.2(2) . . ?
B6 B10 B11 59.76(19) . . ?
B5 B10 B9 59.8(2) . . ?
B6 B10 B9 108.5(3) . . ?
B11 B10 B9 107.4(3) . . ?
B5 B10 B12 107.6(3) . . ?
B6 B10 B12 107.9(2) . . ?
B11 B10 B12 59.9(2) . . ?
B9 B10 B12 59.4(2) . . ?
C2 B11 B7 59.42(19) . . ?
C2 B11 B6 59.89(19) . . ?
B7 B11 B6 108.1(3) . . ?
C2 B11 B12 107.7(2) . . ?
B7 B11 B12 60.5(2) . . ?
B6 B11 B12 108.4(2) . . ?
C2 B11 B10 107.4(2) . . ?
B7 B11 B10 108.5(3) . . ?
B6 B11 B10 60.0(2) . . ?
B12 B11 B10 60.2(2) . . ?
B9 B12 B8 60.2(2) . . ?
B9 B12 B11 108.1(3) . . ?
B8 B12 B11 107.4(3) . . ?
B9 B12 B7 107.8(3) . . ?
B8 B12 B7 59.9(2) . . ?
B11 B12 B7 59.0(2) . . ?
B9 B12 B10 60.3(2) . . ?
B8 B12 B10 108.0(3) . . ?
B11 B12 B10 59.9(2) . . ?
B7 B12 B10 107.0(3) . . ?
C41 B13 C29 108.3(2) . . ?
C41 B13 C23 106.2(2) . . ?
C29 B13 C23 111.5(2) . . ?
C41 B13 C2 109.5(2) . . ?
C29 B13 C2 112.3(2) . . ?
C23 B13 C2 108.8(2) . . ?
C203 O1 C202 113.6(3) . . ?
C206 O2 C207 114.7(4) . . ?
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
P1 C42 1.792(3) . ?
P1 C17 1.798(3) . ?
P1 C11 1.801(3) . ?
P1 C1 1.832(3) . ?
N1 C101 1.418(4) . ?
N1 C107 1.419(4) . ?
N1 C46 1.423(4) . ?
C1 B3 1.702(4) . ?
C1 C2 1.706(4) . ?
C1 B5 1.710(4) . ?
C1 B6 1.713(4) . ?
C1 B4 1.728(4) . ?
C2 B13 1.708(4) . ?
C2 B11 1.722(5) . ?
C2 B7 1.723(5) . ?
C2 B6 1.745(4) . ?
C2 B3 1.747(4) . ?
C11 C12 1.396(4) . ?
C11 C16 1.401(4) . ?
C12 C13 1.397(4) . ?
C13 C14 1.380(5) . ?
C14 C15 1.368(5) . ?
C15 C16 1.385(4) . ?
C17 C18 1.388(4) . ?
C17 C22 1.401(4) . ?
C18 C19 1.384(5) . ?
C19 C20 1.377(5) . ?
C20 C21 1.370(5) . ?
C21 C22 1.379(4) . ?
C23 C24 1.394(4) . ?
C23 C28 1.404(4) . ?
C23 B13 1.645(4) . ?
C24 C25 1.398(4) . ?
C25 C26 1.370(5) . ?
C26 C27 1.380(5) . ?
C27 C28 1.378(5) . ?
C29 C30 1.402(4) . ?
C29 C34 1.404(4) . ?
C29 B13 1.635(5) . ?
C30 C31 1.387(5) . ?
C31 C32 1.372(5) . ?
C32 C33 1.386(5) . ?
C33 C34 1.381(4) . ?
C41 C42 1.348(4) . ?
C41 B13 1.616(4) . ?
C42 C43 1.490(4) . ?
C43 C44 1.391(4) . ?
C43 C48 1.394(4) . ?
C44 C45 1.382(4) . ?
C45 C46 1.381(4) . ?
C46 C47 1.392(4) . ?
C47 C48 1.374(4) . ?
C101 C102 1.384(4) . ?
C101 C106 1.384(5) . ?
C102 C103 1.381(5) . ?
C103 C104 1.372(6) . ?
C104 C105 1.379(6) . ?
C105 C106 1.387(5) . ?
C107 C108 1.378(5) . ?
C107 C112 1.394(4) . ?
C108 C109 1.384(4) . ?
C109 C110 1.370(5) . ?
C110 C111 1.377(5) . ?
C111 C112 1.378(5) . ?
C201 C202 1.494(7) . ?
C202 O1 1.423(5) . ?
C203 O1 1.421(5) . ?
C203 C204 1.497(7) . ?
C205 C206 1.506(8) . ?
C206 O2 1.370(5) . ?
C207 O2 1.428(6) . ?
C207 C208 1.471(7) . ?
B3 B7 1.754(5) . ?
B3 B8 1.776(5) . ?
B3 B4 1.804(5) . ?
B4 B9 1.751(5) . ?
B4 B8 1.758(5) . ?
B4 B5 1.773(5) . ?
B5 B10 1.768(5) . ?
B5 B9 1.773(5) . ?
B5 B6 1.797(5) . ?
B6 B11 1.772(5) . ?
B6 B10 1.776(5) . ?
B7 B11 1.754(5) . ?
B7 B8 1.779(5) . ?
B7 B12 1.782(5) . ?
B8 B12 1.780(5) . ?
B8 B9 1.781(5) . ?
B9 B12 1.771(5) . ?
B9 B10 1.787(5) . ?
B10 B11 1.782(5) . ?
B10 B12 1.787(5) . ?
B11 B12 1.781(5) . ?
