#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:41:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178529 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/34/4063438.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_4063438
loop_
_publ_author_name
'Chapp, Timothy W.'
'Glueck, David S.'
'Golen, James A.'
'Moore, Curtis E.'
'Rheingold, Arnold L.'
_publ_section_title
;
 Platinum-Catalyzed Asymmetric Alkylation of Bis(isitylphosphino)ethane:
 Stereoselectivity Reversal in Successive Formation of Two P−C
 Bonds
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              378
_journal_paper_doi               10.1021/om900800z
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C54 H72 B2 P2'
_chemical_formula_weight         804.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.6779(6)
_cell_length_b                   18.9288(3)
_cell_length_c                   16.8358(3)
_cell_measurement_reflns_used    6034
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.33
_cell_measurement_theta_min      2.26
_cell_volume                     9776.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39842
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         68.27
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         8683
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.102
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1140P)²+17.4000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2400
_reflns_number_gt                6364
_reflns_number_total             8683
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900800z_si_002.cif
_cod_data_source_block           glu282
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4063438
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
'x-1/2, y-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.10799(3) 0.17030(5) 0.06602(6) 0.0452(3) Uani 1 1 d . A 1
P2 P 0.25349(3) 0.19273(4) 0.05392(5) 0.0367(2) Uani 1 1 d . A 1
B1 B 0.1072(3) 0.1672(4) 0.1826(4) 0.103(3) Uani 1 1 d . A 1
H10D H 0.1147 0.1194 0.2005 0.154 Uiso 1 1 calc R A 1
H10E H 0.0780 0.1795 0.2017 0.154 Uiso 1 1 calc R A 1
H10F H 0.1285 0.2009 0.2036 0.154 Uiso 1 1 calc R A 1
B2 B 0.25935(16) 0.0972(2) 0.0145(3) 0.0525(11) Uani 1 1 d . A 1
H20B H 0.2902 0.0868 0.0051 0.079 Uiso 1 1 calc R A 1
H20C H 0.2431 0.0924 -0.0353 0.079 Uiso 1 1 calc R A 1
H20D H 0.2477 0.0641 0.0538 0.079 Uiso 1 1 calc R A 1
C1 C 0.09528(11) 0.25116(17) 0.0105(2) 0.0375(7) Uani 1 1 d . A 1
C2 C 0.10912(11) 0.25994(18) -0.0696(2) 0.0378(7) Uani 1 1 d . A 1
C3 C 0.12112(13) 0.2000(2) -0.1248(2) 0.0479(9) Uani 1 1 d . A 1
H3A H 0.1207 0.1553 -0.0932 0.057 Uiso 1 1 calc R A 1
C4 C 0.08642(16) 0.1935(3) -0.1901(3) 0.0651(12) Uani 1 1 d . A 1
H4A H 0.0577 0.1866 -0.1657 0.098 Uiso 1 1 calc R A 1
H4B H 0.0933 0.1531 -0.2242 0.098 Uiso 1 1 calc R A 1
H4C H 0.0861 0.2368 -0.2220 0.098 Uiso 1 1 calc R A 1
C5 C 0.16683(16) 0.2080(3) -0.1606(3) 0.0743(14) Uani 1 1 d . A 1
H5A H 0.1884 0.2103 -0.1178 0.112 Uiso 1 1 calc R A 1
H5B H 0.1681 0.2516 -0.1921 0.112 Uiso 1 1 calc R A 1
H5C H 0.1731 0.1674 -0.1949 0.112 Uiso 1 1 calc R A 1
C6 C 0.10912(12) 0.32687(19) -0.1029(2) 0.0454(9) Uani 1 1 d . A 1
H6A H 0.1191 0.3321 -0.1560 0.055 Uiso 1 1 calc R A 1
C7 C 0.09530(13) 0.3859(2) -0.0629(3) 0.0532(10) Uani 1 1 d . A 1
C8 C 0.09875(16) 0.4579(2) -0.1040(3) 0.0709(14) Uani 1 1 d . A 1
H8A H 0.0889 0.4513 -0.1602 0.085 Uiso 1 1 calc R A 1
C9 C 0.14636(18) 0.4814(3) -0.1072(4) 0.0885(19) Uani 1 1 d . A 1
H9A H 0.1484 0.5270 -0.1343 0.133 Uiso 1 1 calc R A 1
H9B H 0.1635 0.4461 -0.1362 0.133 Uiso 1 1 calc R A 1
H9C H 0.1577 0.4859 -0.0530 0.133 Uiso 1 1 calc R A 1
C10 C 0.0703(2) 0.5139(3) -0.0680(5) 0.113(3) Uani 1 1 d . A 1
H10A H 0.0399 0.4981 -0.0687 0.169 Uiso 1 1 calc R A 1
H10B H 0.0731 0.5577 -0.0987 0.169 Uiso 1 1 calc R A 1
H10C H 0.0794 0.5225 -0.0130 0.169 Uiso 1 1 calc R A 1
C11 C 0.07825(13) 0.3760(2) 0.0118(3) 0.0558(10) Uani 1 1 d . A 1
H11A H 0.0667 0.4157 0.0391 0.067 Uiso 1 1 calc R A 1
C12 C 0.07707(13) 0.3105(2) 0.0495(2) 0.0467(9) Uani 1 1 d . A 1
C13 C 0.05342(16) 0.3058(3) 0.1286(3) 0.0719(14) Uani 1 1 d . A 1
H13A H 0.0559 0.2562 0.1482 0.086 Uiso 1 1 calc R A 1
C14 C 0.00517(19) 0.3220(4) 0.1159(4) 0.108(2) Uani 1 1 d . A 1
H14A H -0.0070 0.2889 0.0770 0.163 Uiso 1 1 calc R A 1
H14B H 0.0019 0.3704 0.0962 0.163 Uiso 1 1 calc R A 1
H14C H -0.0104 0.3171 0.1664 0.163 Uiso 1 1 calc R A 1
C15 C 0.0746(2) 0.3549(4) 0.1908(3) 0.100(2) Uani 1 1 d . A 1
H15A H 0.1052 0.3413 0.1983 0.150 Uiso 1 1 calc R A 1
H15B H 0.0590 0.3505 0.2414 0.150 Uiso 1 1 calc R A 1
H15C H 0.0731 0.4039 0.1723 0.150 Uiso 1 1 calc R A 1
C16 C 0.07964(13) 0.09204(19) 0.0264(3) 0.0591(12) Uani 1 1 d . A 1
C17 C 0.01026(11) 0.0853(2) -0.0456(2) 0.046(2) Uani 0.586(5) 1 d PG A 1
H17A H 0.0266 0.0730 -0.0915 0.055 Uiso 0.586(5) 1 calc PR A 1
C18 C 0.03161(10) 0.1011(2) 0.0250(2) 0.0387(19) Uani 0.586(5) 1 d PG A 1
C19 C 0.00770(13) 0.1191(3) 0.0922(2) 0.064(2) Uani 0.586(5) 1 d PG A 1
H19A H 0.0223 0.1300 0.1404 0.077 Uiso 0.586(5) 1 calc PR A 1
C20 C -0.03755(13) 0.1213(3) 0.0887(2) 0.080(3) Uani 0.586(5) 1 d PG A 1
H20A H -0.0539 0.1336 0.1346 0.096 Uiso 0.586(5) 1 calc PR A 1
C21 C -0.05889(9) 0.10547(17) 0.0181(3) 0.064(3) Uani 0.586(5) 1 d PG A 1
C22 C -0.03499(11) 0.08745(17) -0.0491(2) 0.051(2) Uani 0.586(5) 1 d PG A 1
C23 C -0.05633(16) 0.0716(3) -0.1197(2) 0.078(3) Uani 0.586(5) 1 d PG A 1
H23A H -0.0400 0.0593 -0.1656 0.094 Uiso 0.586(5) 1 calc PR A 1
C24 C -0.10158(16) 0.0738(3) -0.1231(3) 0.080(4) Uani 0.586(5) 1 d PG A 1
H24A H -0.1162 0.0629 -0.1714 0.096 Uiso 0.586(5) 1 calc PR A 1
C25 C -0.12549(11) 0.0918(3) -0.0560(4) 0.095(4) Uani 0.586(5) 1 d PG A 1
H25A H -0.1564 0.0933 -0.0584 0.114 Uiso 0.586(5) 1 calc PR A 1
C26 C -0.10414(9) 0.1076(2) 0.0146(4) 0.085(3) Uani 0.586(5) 1 d PG A 1
H26A H -0.1205 0.1200 0.0605 0.101 Uiso 0.586(5) 1 calc PR A 1
C17' C 0.01972(11) 0.0653(3) -0.0868(4) 0.055(3) Uani 0.414(5) 1 d PG A 2
H17B H 0.0422 0.0457 -0.1187 0.066 Uiso 0.414(5) 1 calc PR A 2
C18' C 0.02987(14) 0.0969(3) -0.0146(4) 0.053(4) Uani 0.414(5) 1 d PG A 2
C19' C -0.00305(19) 0.1255(3) 0.0321(4) 0.059(3) Uani 0.414(5) 1 d PG A 2
H19B H 0.0039 0.1472 0.0814 0.071 Uiso 0.414(5) 1 calc PR A 2
C20' C -0.04612(17) 0.1224(3) 0.0067(4) 0.068(4) Uani 0.414(5) 1 d PG A 2
H20E H -0.0686 0.1420 0.0386 0.081 Uiso 0.414(5) 1 calc PR A 2
C21' C -0.05627(11) 0.0908(2) -0.0655(3) 0.048(3) Uani 0.414(5) 1 d PG A 2
C22' C -0.02335(11) 0.0622(2) -0.1122(3) 0.054(3) Uani 0.414(5) 1 d PG A 2
C23' C -0.03350(15) 0.0305(3) -0.1844(3) 0.061(3) Uani 0.414(5) 1 d PG A 2
H23B H -0.0110 0.0110 -0.2163 0.074 Uiso 0.414(5) 1 calc PR A 2
C24' C -0.07656(18) 0.0275(3) -0.2098(4) 0.063(3) Uani 0.414(5) 1 d PG A 2
H24B H -0.0835 0.0058 -0.2591 0.076 Uiso 0.414(5) 1 calc PR A 2
C25' C -0.10948(13) 0.0560(3) -0.1630(4) 0.063(4) Uani 0.414(5) 1 d PG A 2
H25B H -0.1389 0.0539 -0.1804 0.076 Uiso 0.414(5) 1 calc PR A 2
C26' C -0.09933(11) 0.0877(3) -0.0909(4) 0.058(4) Uani 0.414(5) 1 d PG A 2
H26B H -0.1218 0.1072 -0.0589 0.069 Uiso 0.414(5) 1 calc PR A 2
C27 C 0.27257(13) 0.27161(17) 0.00023(19) 0.0411(8) Uani 1 1 d . A 1
C28 C 0.25878(14) 0.33998(18) 0.0247(2) 0.0463(9) Uani 1 1 d . A 1
C29 C 0.23593(12) 0.35635(17) 0.1031(2) 0.0400(8) Uani 1 1 d . A 1
H29A H 0.2289 0.3105 0.1296 0.048 Uiso 1 1 calc R A 1
C30 C 0.19344(15) 0.39705(19) 0.0923(3) 0.0549(10) Uani 1 1 d . A 1
H30A H 0.1737 0.3699 0.0582 0.082 Uiso 1 1 calc R A 1
H30B H 0.1996 0.4429 0.0676 0.082 Uiso 1 1 calc R A 1
H30C H 0.1797 0.4045 0.1442 0.082 Uiso 1 1 calc R A 1
C31 C 0.26681(14) 0.3978(2) 0.1578(2) 0.0523(10) Uani 1 1 d . A 1
H31A H 0.2938 0.3710 0.1652 0.079 Uiso 1 1 calc R A 1
H31B H 0.2528 0.4053 0.2094 0.079 Uiso 1 1 calc R A 1
H31C H 0.2735 0.4436 0.1336 0.079 Uiso 1 1 calc R A 1
C32 C 0.2678(2) 0.3977(2) -0.0223(3) 0.0813(18) Uani 1 1 d . A 1
H32A H 0.2572 0.4427 -0.0064 0.098 Uiso 1 1 calc R A 1
C33 C 0.2916(3) 0.3927(3) -0.0918(3) 0.117(3) Uani 1 1 d U A 1
C34 C 0.3018(5) 0.4596(4) -0.1405(6) 0.219(8) Uani 1 1 d U A 1
H34A H 0.2836 0.4982 -0.1172 0.263 Uiso 1 1 calc R A 1
C35 C 0.2888(5) 0.4530(5) -0.2182(6) 0.221(6) Uani 1 1 d U A 1
H35A H 0.2906 0.4991 -0.2446 0.332 Uiso 1 1 calc R A 1
H35B H 0.2587 0.4358 -0.2201 0.332 Uiso 1 1 calc R A 1
H35C H 0.3080 0.4193 -0.2455 0.332 Uiso 1 1 calc R A 1
C36 C 0.3444(7) 0.4834(5) -0.1382(6) 0.323(13) Uani 1 1 d U A 1
H36A H 0.3475 0.5245 -0.1731 0.485 Uiso 1 1 calc R A 1
H36B H 0.3639 0.4457 -0.1562 0.485 Uiso 1 1 calc R A 1
H36C H 0.3519 0.4967 -0.0836 0.485 Uiso 1 1 calc R A 1
C37 C 0.3071(2) 0.3267(2) -0.1134(3) 0.091(2) Uani 1 1 d . A 1
H37A H 0.3240 0.3225 -0.1605 0.109 Uiso 1 1 calc R A 1
C38 C 0.29884(16) 0.26605(19) -0.0688(2) 0.0513(10) Uani 1 1 d . A 1
C39 C 0.32037(14) 0.19862(19) -0.0977(2) 0.0482(9) Uani 1 1 d . A 1
H39A H 0.3135 0.1603 -0.0588 0.058 Uiso 1 1 calc R A 1
C40 C 0.36970(16) 0.2067(2) -0.1015(3) 0.0588(11) Uani 1 1 d . A 1
H40A H 0.3807 0.2204 -0.0491 0.088 Uiso 1 1 calc R A 1
H40B H 0.3772 0.2432 -0.1404 0.088 Uiso 1 1 calc R A 1
H40C H 0.3829 0.1617 -0.1174 0.088 Uiso 1 1 calc R A 1
C41 C 0.30209(17) 0.1766(3) -0.1787(3) 0.0681(13) Uani 1 1 d . A 1
H41A H 0.2704 0.1709 -0.1748 0.102 Uiso 1 1 calc R A 1
H41B H 0.3153 0.1317 -0.1950 0.102 Uiso 1 1 calc R A 1
H41C H 0.3089 0.2131 -0.2181 0.102 Uiso 1 1 calc R A 1
C42 C 0.27865(12) 0.19475(19) 0.1528(2) 0.0418(8) Uani 1 1 d . A 1
H42A H 0.2788 0.2440 0.1727 0.050 Uiso 1 1 calc R A 1
H42B H 0.2609 0.1660 0.1898 0.050 Uiso 1 1 calc R A 1
C43 C 0.33178(15) 0.0954(2) 0.1730(3) 0.0598(11) Uani 1 1 d . A 1
H43A H 0.3078 0.0658 0.1860 0.072 Uiso 1 1 calc R A 1
C44 C 0.37270(15) 0.0689(2) 0.1748(3) 0.0689(13) Uani 1 1 d . A 1
H44A H 0.3772 0.0209 0.1893 0.083 Uiso 1 1 calc R A 1
C45 C 0.40783(14) 0.1108(2) 0.1560(3) 0.0553(10) Uani 1 1 d . A 1
C46 C 0.45242(17) 0.0845(3) 0.1586(4) 0.0879(18) Uani 1 1 d . A 1
H46A H 0.4578 0.0369 0.1734 0.106 Uiso 1 1 calc R A 1
C47 C 0.48575(18) 0.1266(4) 0.1405(4) 0.096(2) Uani 1 1 d . A 1
H47A H 0.5147 0.1092 0.1445 0.115 Uiso 1 1 calc R A 1
C48 C 0.47866(19) 0.1962(4) 0.1158(4) 0.098(2) Uani 1 1 d . A 1
H48A H 0.5028 0.2249 0.1016 0.118 Uiso 1 1 calc R A 1
C49 C 0.43687(18) 0.2237(3) 0.1117(4) 0.0798(15) Uani 1 1 d . A 1
H49A H 0.4322 0.2711 0.0952 0.096 Uiso 1 1 calc R A 1
C50 C 0.40210(15) 0.1811(2) 0.1319(2) 0.0551(10) Uani 1 1 d . A 1
C51 C 0.35813(14) 0.2082(2) 0.1313(2) 0.0519(9) Uani 1 1 d . A 1
H51A H 0.3530 0.2559 0.1163 0.062 Uiso 1 1 calc R A 1
C52 C 0.32437(12) 0.16700(19) 0.1517(2) 0.0436(8) Uani 1 1 d . A 1
C53 C 0.19523(12) 0.20891(19) 0.0707(3) 0.0475(9) Uani 1 1 d . A 1
H53A H 0.1906 0.2168 0.1282 0.057 Uiso 1 1 calc R A 1
H53B H 0.1870 0.2530 0.0429 0.057 Uiso 1 1 calc R A 1
C54 C 0.16456(12) 0.14982(17) 0.0433(2) 0.0423(8) Uani 1 1 d . A 1
H54A H 0.1728 0.1051 0.0698 0.051 Uiso 1 1 calc R A 1
H54B H 0.1678 0.1430 -0.0147 0.051 Uiso 1 1 calc R A 1
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'
P P 0.2955 0.4335 '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
C54 P1 C1 105.86(15) . . ?
C54 P1 C16 101.70(18) . . ?
C1 P1 C16 112.71(19) . . ?
C54 P1 B1 102.5(3) . . ?
C1 P1 B1 122.1(3) . . ?
C16 P1 B1 109.4(3) . . ?
C53 P2 C42 105.45(18) . . ?
C53 P2 C27 104.48(18) . . ?
C42 P2 C27 107.14(16) . . ?
C53 P2 B2 107.42(19) . . ?
C42 P2 B2 106.95(19) . . ?
C27 P2 B2 124.1(2) . . ?
C12 C1 C2 117.6(3) . . ?
C12 C1 P1 120.7(3) . . ?
C2 C1 P1 121.1(3) . . ?
C6 C2 C1 119.3(3) . . ?
C6 C2 C3 115.9(3) . . ?
C1 C2 C3 124.6(3) . . ?
C2 C3 C5 112.9(4) . . ?
C2 C3 C4 109.3(3) . . ?
C5 C3 C4 111.1(4) . . ?
C7 C6 C2 123.1(4) . . ?
C6 C7 C11 117.1(3) . . ?
C6 C7 C8 118.7(4) . . ?
C11 C7 C8 124.1(4) . . ?
C10 C8 C9 111.4(5) . . ?
C10 C8 C7 113.9(5) . . ?
C9 C8 C7 109.9(4) . . ?
C7 C11 C12 123.2(4) . . ?
C11 C12 C1 119.0(3) . . ?
C11 C12 C13 117.6(4) . . ?
C1 C12 C13 123.2(4) . . ?
C12 C13 C14 109.2(5) . . ?
C12 C13 C15 111.0(4) . . ?
C14 C13 C15 112.5(5) . . ?
C18 C16 C18' 23.6(3) . . ?
C18 C16 P1 112.4(3) . . ?
C18' C16 P1 122.3(3) . . ?
C18 C17 C22 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 C16 122.7(3) . . ?
C17 C18 C16 117.1(3) . . ?
C18 C19 C20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 C26 120.0 . . ?
C20 C21 C26 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 C17 120.0 . . ?
C21 C22 C17 120.0 . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C18' C17' C22' 120.0 . . ?
C17' C18' C19' 120.0 . . ?
C17' C18' C16 122.7(4) . . ?
C19' C18' C16 116.7(4) . . ?
C18' C19' C20' 120.0 . . ?
C21' C20' C19' 120.0 . . ?
C22' C21' C20' 120.0 . . ?
C22' C21' C26' 120.0 . . ?
C20' C21' C26' 120.0 . . ?
C21' C22' C23' 120.0 . . ?
C21' C22' C17' 120.0 . . ?
C23' C22' C17' 120.0 . . ?
C22' C23' C24' 120.0 . . ?
C25' C24' C23' 120.0 . . ?
C24' C25' C26' 120.0 . . ?
C25' C26' C21' 120.0 . . ?
C28 C27 C38 118.3(3) . . ?
C28 C27 P2 120.1(3) . . ?
C38 C27 P2 121.5(3) . . ?
C32 C28 C27 119.8(4) . . ?
C32 C28 C29 115.3(3) . . ?
C27 C28 C29 124.9(3) . . ?
C28 C29 C30 113.1(3) . . ?
C28 C29 C31 109.8(3) . . ?
C30 C29 C31 109.9(3) . . ?
C28 C32 C33 122.5(4) . . ?
C32 C33 C37 117.7(4) . . ?
C32 C33 C34 120.0(4) . . ?
C37 C33 C34 122.2(5) . . ?
C36 C34 C35 109.3(9) . . ?
C36 C34 C33 116.4(11) . . ?
C35 C34 C33 111.9(11) . . ?
C33 C37 C38 122.7(4) . . ?
C37 C38 C27 118.9(4) . . ?
C37 C38 C39 116.2(4) . . ?
C27 C38 C39 124.9(3) . . ?
C38 C39 C40 111.2(3) . . ?
C38 C39 C41 110.8(3) . . ?
C40 C39 C41 110.8(4) . . ?
C52 C42 P2 112.1(3) . . ?
C44 C43 C52 120.5(4) . . ?
C43 C44 C45 120.5(4) . . ?
C44 C45 C50 121.1(4) . . ?
C44 C45 C46 122.2(4) . . ?
C50 C45 C46 116.8(4) . . ?
C47 C46 C45 120.7(6) . . ?
C46 C47 C48 120.8(6) . . ?
C49 C48 C47 120.9(6) . . ?
C48 C49 C50 118.9(6) . . ?
C49 C50 C45 121.9(5) . . ?
C49 C50 C51 120.9(5) . . ?
C45 C50 C51 117.1(4) . . ?
C52 C51 C50 120.9(4) . . ?
C51 C52 C43 119.7(4) . . ?
C51 C52 C42 121.5(3) . . ?
C43 C52 C42 118.8(4) . . ?
C54 C53 P2 115.4(3) . . ?
C53 C54 P1 111.5(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
P1 C54 1.819(4) . ?
P1 C1 1.835(3) . ?
P1 C16 1.843(4) . ?
P1 B1 1.963(6) . ?
P2 C53 1.835(4) . ?
P2 C42 1.836(3) . ?
P2 C27 1.841(3) . ?
P2 B2 1.934(4) . ?
C1 C12 1.416(5) . ?
C1 C2 1.425(5) . ?
C2 C6 1.386(5) . ?
C2 C3 1.512(5) . ?
C3 C5 1.534(6) . ?
C3 C4 1.535(6) . ?
C6 C7 1.372(6) . ?
C7 C11 1.375(6) . ?
C7 C8 1.533(5) . ?
C8 C10 1.501(8) . ?
C8 C9 1.527(7) . ?
C11 C12 1.392(5) . ?
C12 C13 1.519(6) . ?
C13 C14 1.526(8) . ?
C13 C15 1.544(7) . ?
C16 C18 1.484(5) . ?
C16 C18' 1.679(6) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C17' C18' 1.3900 . ?
C17' C22' 1.3900 . ?
C18' C19' 1.3900 . ?
C19' C20' 1.3900 . ?
C20' C21' 1.3900 . ?
C21' C22' 1.3900 . ?
C21' C26' 1.3900 . ?
C22' C23' 1.3900 . ?
C23' C24' 1.3900 . ?
C24' C25' 1.3900 . ?
C25' C26' 1.3900 . ?
C27 C28 1.422(5) . ?
C27 C38 1.418(5) . ?
C28 C32 1.377(5) . ?
C28 C29 1.526(5) . ?
C29 C30 1.525(5) . ?
C29 C31 1.537(5) . ?
C32 C33 1.383(7) . ?
C33 C37 1.385(6) . ?
C33 C34 1.541(8) . ?
C34 C36 1.38(2) . ?
C34 C35 1.374(16) . ?
C37 C38 1.395(6) . ?
C38 C39 1.517(5) . ?
C39 C40 1.522(6) . ?
C39 C41 1.532(5) . ?
C42 C52 1.498(5) . ?
C43 C44 1.352(6) . ?
C43 C52 1.421(5) . ?
C44 C45 1.375(6) . ?
C45 C50 1.403(6) . ?
C45 C46 1.456(7) . ?
C46 C47 1.332(8) . ?
C47 C48 1.398(9) . ?
C48 C49 1.386(8) . ?
C49 C50 1.380(6) . ?
C50 C51 1.443(6) . ?
C51 C52 1.341(6) . ?
C53 C54 1.533(5) . ?
