#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:18:47 +0300 (Tue, 05 May 2020) $
#$Revision: 251619 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/36/7703695.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_7703695
loop_
_publ_author_name
'Murphy, Maia C.'
'Trofimova, Alina'
'LaFortune, James H. W.'
'Vogels, Christopher M.'
'Geier, Stephen J.'
'Binder, Justin F.'
'Macdonald, Charles L. B.'
'Stephan, Douglas W.'
'Westcott, Stephen A.'
_publ_section_title
;
 The phosphinoboration of acyl chlorides.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5092
_journal_page_last               5099
_journal_paper_doi               10.1039/d0dt00579g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C39 H39 B O3 P2'
_chemical_formula_weight         628.45
_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-2014/7
_audit_update_record
;
2020-02-15 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                100.177(3)
_cell_angle_beta                 90.169(4)
_cell_angle_gamma                111.086(3)
_cell_formula_units_Z            4
_cell_length_a                   12.1297(6)
_cell_length_b                   12.7797(5)
_cell_length_c                   24.5958(11)
_cell_measurement_reflns_used    6594
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.48
_cell_volume                     3492.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            52892
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.291
_diffrn_reflns_theta_min         1.687
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         17312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0516
_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)+(0.0792P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1630
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10747
_reflns_number_total             17312
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00579g2.cif
_cod_data_source_block           jl_a
_cod_depositor_comments
'Adding full bibliography for 7703695--7703698.cif.'
_cod_database_code               7703695
_shelx_shelxl_version_number     2014/7
_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   0.981
_shelx_estimated_absorpt_t_max   0.986
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
P1 P 0.58442(5) 0.62999(5) 0.42287(3) 0.02455(15) Uani 1 1 d . . . . .
P2 P 0.16133(5) 0.32994(5) 0.43274(3) 0.02311(14) Uani 1 1 d . . . . .
P3 P -0.04890(5) -0.00204(5) 0.10339(3) 0.02136(14) Uani 1 1 d . . . . .
P4 P 0.34928(5) 0.20592(5) 0.02769(3) 0.02305(14) Uani 1 1 d . . . . .
O1 O 0.22803(13) 0.49335(13) 0.36689(6) 0.0215(3) Uani 1 1 d . . . . .
O2 O 0.15826(17) 0.59386(14) 0.31282(7) 0.0335(4) Uani 1 1 d . . . . .
O3 O 0.13987(15) 0.63010(13) 0.40665(7) 0.0271(4) Uani 1 1 d . . . . .
O4 O 0.33203(13) 0.14584(13) 0.13164(6) 0.0213(3) Uani 1 1 d . . . . .
O5 O 0.41504(15) -0.00309(14) 0.11642(6) 0.0276(4) Uani 1 1 d . . . . .
O6 O 0.45422(14) 0.12278(13) 0.19979(6) 0.0257(4) Uani 1 1 d . . . . .
B1 B 0.1749(2) 0.5698(2) 0.36353(11) 0.0241(6) Uani 1 1 d . . . . .
B2 B 0.3989(2) 0.0890(2) 0.14746(11) 0.0208(5) Uani 1 1 d . . . . .
C1 C 0.5529(2) 0.5530(2) 0.35076(10) 0.0301(6) Uani 1 1 d . . . . .
C2 C 0.6138(3) 0.4799(2) 0.33514(14) 0.0514(8) Uani 1 1 d . . . . .
H2A H 0.6678 0.4740 0.3614 0.062 Uiso 1 1 calc R U . . .
C3 C 0.5975(4) 0.4157(3) 0.28227(18) 0.0794(13) Uani 1 1 d . . . . .
H3A H 0.6400 0.3664 0.2725 0.095 Uiso 1 1 calc R U . . .
C4 C 0.5198(4) 0.4232(3) 0.24397(16) 0.0748(13) Uani 1 1 d . . . . .
H4A H 0.5087 0.3791 0.2076 0.090 Uiso 1 1 calc R U . . .
C5 C 0.4581(3) 0.4940(3) 0.25790(13) 0.0569(10) Uani 1 1 d . . . . .
H5A H 0.4042 0.4986 0.2311 0.068 Uiso 1 1 calc R U . . .
C6 C 0.4740(2) 0.5598(2) 0.31126(11) 0.0383(7) Uani 1 1 d . . . . .
H6A H 0.4312 0.6090 0.3206 0.046 Uiso 1 1 calc R U . . .
C7 C 0.6727(2) 0.77741(19) 0.41598(10) 0.0248(5) Uani 1 1 d . . . . .
C8 C 0.7622(2) 0.8406(2) 0.45735(12) 0.0381(7) Uani 1 1 d . . . . .
H8A H 0.7781 0.8054 0.4858 0.046 Uiso 1 1 calc R U . . .
C9 C 0.8286(2) 0.9547(2) 0.45732(14) 0.0480(8) Uani 1 1 d . . . . .
H9A H 0.8893 0.9968 0.4858 0.058 Uiso 1 1 calc R U . . .
C10 C 0.8072(2) 1.0071(2) 0.41662(14) 0.0428(7) Uani 1 1 d . . . . .
H10A H 0.8521 1.0855 0.4172 0.051 Uiso 1 1 calc R U . . .
C11 C 0.7207(3) 0.9457(2) 0.37494(13) 0.0422(7) Uani 1 1 d . . . . .
H11A H 0.7062 0.9815 0.3464 0.051 Uiso 1 1 calc R U . . .
C12 C 0.6541(2) 0.8313(2) 0.37447(11) 0.0364(6) Uani 1 1 d . . . . .
H12A H 0.5949 0.7894 0.3453 0.044 Uiso 1 1 calc R U . . .
C13 C 0.43972(19) 0.64625(19) 0.44045(9) 0.0218(5) Uani 1 1 d . . . . .
H13A H 0.4085 0.6695 0.4088 0.026 Uiso 1 1 calc R U . . .
C14 C 0.45880(19) 0.73815(19) 0.49176(9) 0.0227(5) Uani 1 1 d . . . . .
C15 C 0.5178(2) 0.7392(3) 0.54045(11) 0.0398(7) Uani 1 1 d . . . . .
H15A H 0.5474 0.6803 0.5424 0.048 Uiso 1 1 calc R U . . .
C16 C 0.5340(3) 0.8252(3) 0.58635(12) 0.0469(8) Uani 1 1 d . . . . .
H16A H 0.5756 0.8255 0.6192 0.056 Uiso 1 1 calc R U . . .
C17 C 0.4901(3) 0.9103(2) 0.58458(12) 0.0398(7) Uani 1 1 d . . . . .
H17A H 0.5016 0.9693 0.6159 0.048 Uiso 1 1 calc R U . . .
C18 C 0.4294(3) 0.9086(2) 0.53695(11) 0.0377(7) Uani 1 1 d . . . . .
H18A H 0.3973 0.9659 0.5356 0.045 Uiso 1 1 calc R U . . .
C19 C 0.4150(2) 0.8237(2) 0.49097(10) 0.0288(6) Uani 1 1 d . . . . .
H19A H 0.3740 0.8243 0.4581 0.035 Uiso 1 1 calc R U . . .
C20 C 0.35197(19) 0.53327(18) 0.44907(9) 0.0206(5) Uani 1 1 d . . . . .
H20A H 0.3673 0.5069 0.4810 0.025 Uiso 1 1 calc R U . . .
C21 C 0.25540(19) 0.46657(18) 0.41683(9) 0.0208(5) Uani 1 1 d . . . . .
C22 C 0.0134(2) 0.32402(18) 0.41129(10) 0.0218(5) Uani 1 1 d . . . . .
C23 C -0.0356(2) 0.2880(2) 0.35692(11) 0.0300(6) Uani 1 1 d . . . . .
H23A H 0.0098 0.2686 0.3282 0.036 Uiso 1 1 calc R U . . .
C24 C -0.1497(2) 0.2803(2) 0.34432(13) 0.0423(7) Uani 1 1 d . . . . .
H24A H -0.1822 0.2558 0.3070 0.051 Uiso 1 1 calc R U . . .
C25 C -0.2163(2) 0.3079(2) 0.38556(16) 0.0486(8) Uani 1 1 d . . . . .
H25A H -0.2953 0.3010 0.3768 0.058 Uiso 1 1 calc R U . . .
C26 C -0.1688(3) 0.3455(2) 0.43947(15) 0.0488(8) Uani 1 1 d . . . . .
H26A H -0.2143 0.3662 0.4678 0.059 Uiso 1 1 calc R U . . .
C27 C -0.0545(2) 0.3534(2) 0.45241(11) 0.0321(6) Uani 1 1 d . . . . .
H27A H -0.0223 0.3791 0.4897 0.038 Uiso 1 1 calc R U . . .
C28 C 0.1852(2) 0.23077(19) 0.37474(10) 0.0235(5) Uani 1 1 d . . . . .
C29 C 0.2738(2) 0.2616(2) 0.33839(10) 0.0278(5) Uani 1 1 d . . . . .
H29A H 0.3257 0.3392 0.3427 0.033 Uiso 1 1 calc R U . . .
C30 C 0.2877(2) 0.1809(2) 0.29602(11) 0.0344(6) Uani 1 1 d . . . . .
H30A H 0.3493 0.2032 0.2718 0.041 Uiso 1 1 calc R U . . .
C31 C 0.2117(3) 0.0678(2) 0.28897(12) 0.0392(7) Uani 1 1 d . . . . .
H31A H 0.2201 0.0124 0.2597 0.047 Uiso 1 1 calc R U . . .
C32 C 0.1238(3) 0.0362(2) 0.32485(13) 0.0436(7) Uani 1 1 d . . . . .
H32A H 0.0713 -0.0411 0.3200 0.052 Uiso 1 1 calc R U . . .
C33 C 0.1115(2) 0.1158(2) 0.36764(12) 0.0358(6) Uani 1 1 d . . . . .
H33A H 0.0520 0.0922 0.3927 0.043 Uiso 1 1 calc R U . . .
C34 C 0.1298(3) 0.6970(2) 0.32413(11) 0.0357(6) Uani 1 1 d . . . . .
C35 C 0.2462(3) 0.7972(2) 0.32662(13) 0.0470(8) Uani 1 1 d . . . . .
H35A H 0.2847 0.7878 0.2921 0.070 Uiso 1 1 calc R U . . .
H35B H 0.2982 0.7999 0.3579 0.070 Uiso 1 1 calc R U . . .
H35C H 0.2310 0.8684 0.3315 0.070 Uiso 1 1 calc R U . . .
C36 C 0.0460(3) 0.6912(3) 0.27689(13) 0.0590(10) Uani 1 1 d . . . . .
H36A H 0.0871 0.6946 0.2426 0.088 Uiso 1 1 calc R U . . .
H36B H 0.0193 0.7558 0.2852 0.088 Uiso 1 1 calc R U . . .
H36C H -0.0227 0.6194 0.2723 0.088 Uiso 1 1 calc R U . . .
C37 C 0.0758(2) 0.6900(2) 0.38160(11) 0.0324(6) Uani 1 1 d . . . . .
C38 C -0.0548(3) 0.6154(3) 0.37739(15) 0.0523(8) Uani 1 1 d . . . . .
H38A H -0.0796 0.6029 0.4143 0.079 Uiso 1 1 calc R U . . .
H38B H -0.0676 0.5417 0.3532 0.079 Uiso 1 1 calc R U . . .
H38C H -0.1013 0.6533 0.3619 0.079 Uiso 1 1 calc R U . . .
C39 C 0.0981(3) 0.8038(2) 0.41950(12) 0.0439(7) Uani 1 1 d . . . . .
H39A H 0.0654 0.7908 0.4552 0.066 Uiso 1 1 calc R U . . .
H39B H 0.0597 0.8470 0.4025 0.066 Uiso 1 1 calc R U . . .
H39C H 0.1835 0.8474 0.4253 0.066 Uiso 1 1 calc R U . . .
C40 C -0.13115(19) -0.0965(2) 0.14961(10) 0.0251(5) Uani 1 1 d . . . . .
C41 C -0.2104(2) -0.2054(2) 0.12449(12) 0.0326(6) Uani 1 1 d . . . . .
H41A H -0.2210 -0.2256 0.0852 0.039 Uiso 1 1 calc R U . . .
C42 C -0.2734(2) -0.2837(2) 0.15606(14) 0.0435(7) Uani 1 1 d . . . . .
H42A H -0.3260 -0.3572 0.1383 0.052 Uiso 1 1 calc R U . . .
C43 C -0.2602(3) -0.2558(3) 0.21292(14) 0.0496(8) Uani 1 1 d . . . . .
H43A H -0.3037 -0.3097 0.2345 0.060 Uiso 1 1 calc R U . . .
C44 C -0.1832(3) -0.1487(3) 0.23854(13) 0.0522(8) Uani 1 1 d . . . . .
H44A H -0.1738 -0.1291 0.2778 0.063 Uiso 1 1 calc R U . . .
C45 C -0.1196(2) -0.0697(2) 0.20720(11) 0.0380(7) Uani 1 1 d . . . . .
H45A H -0.0674 0.0037 0.2253 0.046 Uiso 1 1 calc R U . . .
C46 C -0.00383(19) 0.13995(19) 0.14769(9) 0.0218(5) Uani 1 1 d . . . . .
C47 C 0.0871(2) 0.1863(2) 0.19005(10) 0.0256(5) Uani 1 1 d . . . . .
H47A H 0.1347 0.1442 0.1967 0.031 Uiso 1 1 calc R U . . .
C48 C 0.1086(2) 0.2933(2) 0.22247(10) 0.0305(6) Uani 1 1 d . . . . .
H48A H 0.1710 0.3240 0.2509 0.037 Uiso 1 1 calc R U . . .
C49 C 0.0401(2) 0.3552(2) 0.21364(11) 0.0351(6) Uani 1 1 d . . . . .
H49A H 0.0543 0.4278 0.2363 0.042 Uiso 1 1 calc R U . . .
C50 C -0.0494(2) 0.3111(2) 0.17166(12) 0.0371(6) Uani 1 1 d . . . . .
H50A H -0.0968 0.3535 0.1654 0.045 Uiso 1 1 calc R U . . .
C51 C -0.0702(2) 0.2050(2) 0.13864(11) 0.0294(6) Uani 1 1 d . . . . .
H51A H -0.1308 0.1763 0.1094 0.035 Uiso 1 1 calc R U . . .
C52 C 0.09213(18) -0.03392(18) 0.10129(9) 0.0207(5) Uani 1 1 d . . . . .
H52A H 0.1321 -0.0132 0.1394 0.025 Uiso 1 1 calc R U . . .
C53 C 0.05446(19) -0.16152(19) 0.08012(10) 0.0245(5) Uani 1 1 d . . . . .
C54 C 0.0553(2) -0.2328(2) 0.11637(12) 0.0352(6) Uani 1 1 d . . . . .
H54A H 0.0868 -0.2008 0.1535 0.042 Uiso 1 1 calc R U . . .
C55 C 0.0104(3) -0.3509(2) 0.09889(15) 0.0483(8) Uani 1 1 d . . . . .
H55A H 0.0121 -0.3991 0.1240 0.058 Uiso 1 1 calc R U . . .
C56 C -0.0366(3) -0.3981(2) 0.04522(16) 0.0512(9) Uani 1 1 d . . . . .
H56A H -0.0685 -0.4787 0.0335 0.061 Uiso 1 1 calc R U . . .
C57 C -0.0372(2) -0.3281(2) 0.00837(13) 0.0418(7) Uani 1 1 d . . . . .
H57A H -0.0688 -0.3608 -0.0287 0.050 Uiso 1 1 calc R U . . .
C58 C 0.0081(2) -0.2105(2) 0.02550(11) 0.0296(6) Uani 1 1 d . . . . .
H58A H 0.0076 -0.1628 0.0000 0.036 Uiso 1 1 calc R U . . .
C59 C 0.17069(19) 0.03757(18) 0.06420(9) 0.0198(5) Uani 1 1 d . . . . .
H59A H 0.1412 0.0235 0.0267 0.024 Uiso 1 1 calc R U . . .
C60 C 0.27728(19) 0.11852(18) 0.07812(9) 0.0198(5) Uani 1 1 d . . . . .
C61 C 0.32904(19) 0.3408(2) 0.05477(10) 0.0250(5) Uani 1 1 d . . . . .
C62 C 0.3575(2) 0.4217(2) 0.02057(11) 0.0323(6) Uani 1 1 d . . . . .
H62A H 0.3887 0.4063 -0.0140 0.039 Uiso 1 1 calc R U . . .
C63 C 0.3407(2) 0.5236(2) 0.03646(13) 0.0396(7) Uani 1 1 d . . . . .
H63A H 0.3623 0.5785 0.0131 0.048 Uiso 1 1 calc R U . . .
C64 C 0.2932(2) 0.5468(2) 0.08581(13) 0.0416(7) Uani 1 1 d . . . . .
H64A H 0.2805 0.6166 0.0962 0.050 Uiso 1 1 calc R U . . .
C65 C 0.2640(3) 0.4674(2) 0.12015(13) 0.0410(7) Uani 1 1 d . . . . .
H65A H 0.2311 0.4827 0.1543 0.049 Uiso 1 1 calc R U . . .
C66 C 0.2825(2) 0.3655(2) 0.10490(11) 0.0337(6) Uani 1 1 d . . . . .
H66A H 0.2631 0.3120 0.1290 0.040 Uiso 1 1 calc R U . . .
C67 C 0.5074(2) 0.2432(2) 0.04667(10) 0.0236(5) Uani 1 1 d . . . . .
C68 C 0.5643(2) 0.1765(2) 0.01723(11) 0.0306(6) Uani 1 1 d . . . . .
H68A H 0.5188 0.1091 -0.0082 0.037 Uiso 1 1 calc R U . . .
C69 C 0.6855(2) 0.2060(2) 0.02417(12) 0.0371(6) Uani 1 1 d . . . . .
H69A H 0.7224 0.1590 0.0037 0.044 Uiso 1 1 calc R U . . .
C70 C 0.7526(2) 0.3033(2) 0.06065(12) 0.0360(6) Uani 1 1 d . . . . .
H70A H 0.8362 0.3249 0.0645 0.043 Uiso 1 1 calc R U . . .
C71 C 0.6984(2) 0.3698(2) 0.09180(11) 0.0353(6) Uani 1 1 d . . . . .
H71A H 0.7444 0.4356 0.1180 0.042 Uiso 1 1 calc R U . . .
C72 C 0.5761(2) 0.3398(2) 0.08468(10) 0.0287(5) Uani 1 1 d . . . . .
H72A H 0.5392 0.3857 0.1060 0.034 Uiso 1 1 calc R U . . .
C73 C 0.4706(2) -0.0479(2) 0.15483(11) 0.0349(6) Uani 1 1 d . . . . .
C74 C 0.3668(3) -0.1418(2) 0.17523(14) 0.0491(8) Uani 1 1 d . . . . .
H74A H 0.3171 -0.1952 0.1432 0.074 Uiso 1 1 calc R U . . .
H74B H 0.3193 -0.1063 0.1983 0.074 Uiso 1 1 calc R U . . .
H74C H 0.3986 -0.1831 0.1970 0.074 Uiso 1 1 calc R U . . .
C75 C 0.5519(3) -0.1004(3) 0.12583(13) 0.0606(10) Uani 1 1 d . . . . .
H75A H 0.6091 -0.0448 0.1071 0.091 Uiso 1 1 calc R U . . .
H75B H 0.5055 -0.1681 0.0984 0.091 Uiso 1 1 calc R U . . .
H75C H 0.5942 -0.1227 0.1529 0.091 Uiso 1 1 calc R U . . .
C76 C 0.5294(2) 0.0564(2) 0.20152(10) 0.0295(6) Uani 1 1 d . . . . .
C77 C 0.6524(2) 0.1329(3) 0.18765(13) 0.0478(8) Uani 1 1 d . . . . .
H77A H 0.6772 0.2074 0.2126 0.072 Uiso 1 1 calc R U . . .
H77B H 0.6486 0.1432 0.1492 0.072 Uiso 1 1 calc R U . . .
H77C H 0.7097 0.0967 0.1923 0.072 Uiso 1 1 calc R U . . .
C78 C 0.5360(3) 0.0331(3) 0.25895(11) 0.0455(7) Uani 1 1 d . . . . .
H78A H 0.4559 -0.0072 0.2693 0.068 Uiso 1 1 calc R U . . .
H78B H 0.5726 0.1055 0.2851 0.068 Uiso 1 1 calc R U . . .
H78C H 0.5837 -0.0143 0.2599 0.068 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'
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'
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
C1 P1 C7 102.97(11) . . ?
C1 P1 C13 102.71(11) . . ?
C7 P1 C13 99.82(10) . . ?
C21 P2 C28 100.87(10) . . ?
C21 P2 C22 101.33(10) . . ?
C28 P2 C22 100.69(10) . . ?
C46 P3 C40 102.69(11) . . ?
C46 P3 C52 103.44(10) . . ?
C40 P3 C52 100.12(10) . . ?
C60 P4 C61 101.78(11) . . ?
C60 P4 C67 102.47(10) . . ?
C61 P4 C67 101.75(11) . . ?
B1 O1 C21 123.72(19) . . ?
B1 O2 C34 105.57(19) . . ?
B1 O3 C37 105.71(19) . . ?
B2 O4 C60 121.94(18) . . ?
B2 O5 C73 105.46(18) . . ?
B2 O6 C76 105.96(18) . . ?
O3 B1 O1 126.3(2) . . ?
O3 B1 O2 115.0(2) . . ?
O1 B1 O2 118.6(2) . . ?
O5 B2 O4 126.1(2) . . ?
O5 B2 O6 114.6(2) . . ?
O4 B2 O6 119.2(2) . . ?
C2 C1 C6 118.0(3) . . ?
C2 C1 P1 115.4(2) . . ?
C6 C1 P1 126.6(2) . . ?
C3 C2 C1 121.5(4) . . ?
C3 C2 H2A 119.3 . . ?
C1 C2 H2A 119.3 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C1 C6 C5 120.0(3) . . ?
C1 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C12 C7 C8 117.9(2) . . ?
C12 C7 P1 125.42(19) . . ?
C8 C7 P1 116.62(19) . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
C10 C11 C12 120.1(3) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C7 C12 C11 121.1(3) . . ?
C7 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C20 C13 C14 111.10(18) . . ?
C20 C13 P1 109.21(15) . . ?
C14 C13 P1 110.01(15) . . ?
C20 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
P1 C13 H13A 108.8 . . ?
C19 C14 C15 117.9(2) . . ?
C19 C14 C13 119.5(2) . . ?
C15 C14 C13 122.5(2) . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C18 C17 C16 119.3(3) . . ?
C18 C17 H17A 120.4 . . ?
C16 C17 H17A 120.4 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C14 C19 C18 121.5(2) . . ?
C14 C19 H19A 119.2 . . ?
C18 C19 H19A 119.2 . . ?
C21 C20 C13 127.0(2) . . ?
C21 C20 H20A 116.5 . . ?
C13 C20 H20A 116.5 . . ?
C20 C21 O1 121.5(2) . . ?
C20 C21 P2 120.90(18) . . ?
O1 C21 P2 117.39(15) . . ?
C23 C22 C27 118.4(2) . . ?
C23 C22 P2 123.83(18) . . ?
C27 C22 P2 117.69(19) . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C26 C27 C22 120.7(3) . . ?
C26 C27 H27A 119.7 . . ?
C22 C27 H27A 119.7 . . ?
C29 C28 C33 117.9(2) . . ?
C29 C28 P2 124.42(18) . . ?
C33 C28 P2 117.60(19) . . ?
C30 C29 C28 121.0(2) . . ?
C30 C29 H29A 119.5 . . ?
C28 C29 H29A 119.5 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C32 C31 C30 119.5(3) . . ?
C32 C31 H31A 120.3 . . ?
C30 C31 H31A 120.3 . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C32 C33 C28 120.9(3) . . ?
C32 C33 H33A 119.5 . . ?
C28 C33 H33A 119.5 . . ?
O2 C34 C36 107.8(2) . . ?
O2 C34 C35 106.4(2) . . ?
C36 C34 C35 111.1(2) . . ?
O2 C34 C37 102.08(19) . . ?
C36 C34 C37 115.4(3) . . ?
C35 C34 C37 113.1(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 C39 108.2(2) . . ?
O3 C37 C38 106.7(2) . . ?
C39 C37 C38 110.4(2) . . ?
O3 C37 C34 101.9(2) . . ?
C39 C37 C34 115.4(2) . . ?
C38 C37 C34 113.4(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 117.7(2) . . ?
C45 C40 P3 125.31(19) . . ?
C41 C40 P3 116.96(19) . . ?
C42 C41 C40 121.0(3) . . ?
C42 C41 H41A 119.5 . . ?
C40 C41 H41A 119.5 . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42A 119.8 . . ?
C41 C42 H42A 119.8 . . ?
C42 C43 C44 119.5(3) . . ?
C42 C43 H43A 120.2 . . ?
C44 C43 H43A 120.2 . . ?
C43 C44 C45 120.4(3) . . ?
C43 C44 H44A 119.8 . . ?
C45 C44 H44A 119.8 . . ?
C44 C45 C40 120.9(3) . . ?
C44 C45 H45A 119.5 . . ?
C40 C45 H45A 119.5 . . ?
C51 C46 C47 118.0(2) . . ?
C51 C46 P3 115.60(17) . . ?
C47 C46 P3 126.41(19) . . ?
C48 C47 C46 120.7(2) . . ?
C48 C47 H47A 119.7 . . ?
C46 C47 H47A 119.7 . . ?
C49 C48 C47 120.5(2) . . ?
C49 C48 H48A 119.8 . . ?
C47 C48 H48A 119.8 . . ?
C48 C49 C50 119.6(2) . . ?
C48 C49 H49A 120.2 . . ?
C50 C49 H49A 120.2 . . ?
C49 C50 C51 120.2(3) . . ?
C49 C50 H50A 119.9 . . ?
C51 C50 H50A 119.9 . . ?
C50 C51 C46 121.1(2) . . ?
C50 C51 H51A 119.5 . . ?
C46 C51 H51A 119.5 . . ?
C59 C52 C53 113.84(19) . . ?
C59 C52 P3 106.99(15) . . ?
C53 C52 P3 106.09(14) . . ?
C59 C52 H52A 109.9 . . ?
C53 C52 H52A 109.9 . . ?
P3 C52 H52A 109.9 . . ?
C54 C53 C58 118.7(2) . . ?
C54 C53 C52 119.9(2) . . ?
C58 C53 C52 121.1(2) . . ?
C53 C54 C55 120.7(3) . . ?
C53 C54 H54A 119.7 . . ?
C55 C54 H54A 119.7 . . ?
C56 C55 C54 120.0(3) . . ?
C56 C55 H55A 120.0 . . ?
C54 C55 H55A 120.0 . . ?
C55 C56 C57 120.1(3) . . ?
C55 C56 H56A 120.0 . . ?
C57 C56 H56A 120.0 . . ?
C56 C57 C58 120.1(3) . . ?
C56 C57 H57A 120.0 . . ?
C58 C57 H57A 120.0 . . ?
C57 C58 C53 120.5(3) . . ?
C57 C58 H58A 119.8 . . ?
C53 C58 H58A 119.8 . . ?
C60 C59 C52 127.0(2) . . ?
C60 C59 H59A 116.5 . . ?
C52 C59 H59A 116.5 . . ?
C59 C60 O4 122.23(19) . . ?
C59 C60 P4 118.99(17) . . ?
O4 C60 P4 118.54(15) . . ?
C66 C61 C62 118.2(2) . . ?
C66 C61 P4 125.16(19) . . ?
C62 C61 P4 116.59(19) . . ?
C63 C62 C61 120.7(3) . . ?
C63 C62 H62A 119.6 . . ?
C61 C62 H62A 119.6 . . ?
C64 C63 C62 120.7(2) . . ?
C64 C63 H63A 119.6 . . ?
C62 C63 H63A 119.6 . . ?
C63 C64 C65 119.4(3) . . ?
C63 C64 H64A 120.3 . . ?
C65 C64 H64A 120.3 . . ?
C64 C65 C66 120.2(3) . . ?
C64 C65 H65A 119.9 . . ?
C66 C65 H65A 119.9 . . ?
C65 C66 C61 120.8(2) . . ?
C65 C66 H66A 119.6 . . ?
C61 C66 H66A 119.6 . . ?
C68 C67 C72 117.9(2) . . ?
C68 C67 P4 117.56(18) . . ?
C72 C67 P4 124.23(19) . . ?
C69 C68 C67 121.5(2) . . ?
C69 C68 H68A 119.3 . . ?
C67 C68 H68A 119.3 . . ?
C70 C69 C68 120.0(3) . . ?
C70 C69 H69A 120.0 . . ?
C68 C69 H69A 120.0 . . ?
C69 C70 C71 120.0(2) . . ?
C69 C70 H70A 120.0 . . ?
C71 C70 H70A 120.0 . . ?
C70 C71 C72 119.8(2) . . ?
C70 C71 H71A 120.1 . . ?
C72 C71 H71A 120.1 . . ?
C67 C72 C71 120.8(2) . . ?
C67 C72 H72A 119.6 . . ?
C71 C72 H72A 119.6 . . ?
O5 C73 C75 110.8(2) . . ?
O5 C73 C76 103.16(19) . . ?
C75 C73 C76 116.0(2) . . ?
O5 C73 C74 105.2(2) . . ?
C75 C73 C74 109.3(2) . . ?
C76 C73 C74 111.6(2) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O6 C76 C78 109.2(2) . . ?
O6 C76 C77 105.4(2) . . ?
C78 C76 C77 110.0(2) . . ?
O6 C76 C73 102.72(18) . . ?
C78 C76 C73 116.8(2) . . ?
C77 C76 C73 111.9(2) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 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
P1 C1 1.835(3) . ?
P1 C7 1.840(2) . ?
P1 C13 1.883(2) . ?
P2 C21 1.821(2) . ?
P2 C28 1.831(2) . ?
P2 C22 1.840(2) . ?
P3 C46 1.834(2) . ?
P3 C40 1.836(2) . ?
P3 C52 1.895(2) . ?
P4 C60 1.828(2) . ?
P4 C61 1.837(3) . ?
P4 C67 1.839(2) . ?
O1 B1 1.363(3) . ?
O1 C21 1.401(3) . ?
O2 B1 1.367(3) . ?
O2 C34 1.461(3) . ?
O3 B1 1.359(3) . ?
O3 C37 1.470(3) . ?
O4 B2 1.363(3) . ?
O4 C60 1.401(3) . ?
O5 B2 1.362(3) . ?
O5 C73 1.464(3) . ?
O6 B2 1.372(3) . ?
O6 C76 1.456(3) . ?
C1 C2 1.393(4) . ?
C1 C6 1.396(4) . ?
C2 C3 1.381(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.369(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.370(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.399(4) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.388(3) . ?
C7 C8 1.393(3) . ?
C8 C9 1.389(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.370(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.373(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.391(4) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C20 1.505(3) . ?
C13 C14 1.518(3) . ?
C13 H13A 1.0000 . ?
C14 C19 1.379(3) . ?
C14 C15 1.389(3) . ?
C15 C16 1.388(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.379(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.374(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.385(3) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.328(3) . ?
C20 H20A 0.9500 . ?
C22 C23 1.391(3) . ?
C22 C27 1.392(3) . ?
C23 C24 1.382(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.375(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.376(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.385(4) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C29 1.392(3) . ?
C28 C33 1.397(3) . ?
C29 C30 1.387(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.386(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.378(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.377(4) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C36 1.516(4) . ?
C34 C35 1.519(4) . ?
C34 C37 1.563(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.515(4) . ?
C37 C38 1.519(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.391(4) . ?
C40 C41 1.405(3) . ?
C41 C42 1.384(4) . ?
C41 H41A 0.9500 . ?
C42 C43 1.375(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.384(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.388(4) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C51 1.391(3) . ?
C46 C47 1.400(3) . ?
C47 C48 1.389(3) . ?
C47 H47A 0.9500 . ?
C48 C49 1.377(4) . ?
C48 H48A 0.9500 . ?
C49 C50 1.382(4) . ?
C49 H49A 0.9500 . ?
C50 C51 1.387(4) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C59 1.499(3) . ?
C52 C53 1.517(3) . ?
C52 H52A 1.0000 . ?
C53 C54 1.385(3) . ?
C53 C58 1.399(3) . ?
C54 C55 1.392(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.377(5) . ?
C55 H55A 0.9500 . ?
C56 C57 1.383(4) . ?
C56 H56A 0.9500 . ?
C57 C58 1.385(3) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C60 1.330(3) . ?
C59 H59A 0.9500 . ?
C61 C66 1.391(4) . ?
C61 C62 1.395(3) . ?
C62 C63 1.380(4) . ?
C62 H62A 0.9500 . ?
C63 C64 1.376(4) . ?
C63 H63A 0.9500 . ?
C64 C65 1.383(4) . ?
C64 H64A 0.9500 . ?
C65 C66 1.388(4) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C67 C68 1.391(3) . ?
C67 C72 1.392(3) . ?
C68 C69 1.381(4) . ?
C68 H68A 0.9500 . ?
C69 C70 1.374(4) . ?
C69 H69A 0.9500 . ?
C70 C71 1.384(4) . ?
C70 H70A 0.9500 . ?
C71 C72 1.394(3) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 C75 1.497(4) . ?
C73 C76 1.541(4) . ?
C73 C74 1.551(4) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C78 1.502(4) . ?
C76 C77 1.539(4) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
