#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:08:47 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268752 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/79/7707952.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_7707952
loop_
_publ_author_name
'Fetrow, Taylor V.'
'Daly, Scott R.'
_publ_section_title
;
 Mechanochemical synthesis and structural analysis of trivalent lanthanide
 and uranium diphenylphosphinodiboranates.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11472
_journal_page_last               11484
_journal_paper_doi               10.1039/d1dt01932e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C72 H96 B12 Ce2 P6'
_chemical_formula_sum            'C72 H96 B12 Ce2 P6'
_chemical_formula_weight         1557.26
_chemical_name_common            Ce(Ph-PDB)3
_chemical_name_systematic        Ce(BH3Ph2BH3)3
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-28
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2021-06-09 deposited with the CCDC.	2021-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                94.057(5)
_cell_angle_beta                 94.695(5)
_cell_angle_gamma                107.346(5)
_cell_formula_units_Z            2
_cell_length_a                   11.4324(11)
_cell_length_b                   12.7542(13)
_cell_length_c                   28.438(3)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.865
_cell_measurement_theta_min      2.8725
_cell_volume                     3924.9(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'D8 Ventere Duo Photon 3'
_diffrn_measurement_method       'CCD Phi and Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_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       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            85558
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.865
_diffrn_reflns_theta_min         2.8725
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0687 before and 0.0539 after correction.
The Ratio of minimum to maximum transmission is 0.8953.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.151
_refine_diff_density_min         -2.047
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         18483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0139P)²+8.2129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0704
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14796
_reflns_number_total             18483
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01932e2.cif
_cod_data_source_block           dal1943
_cod_depositor_comments
'Adding full bibliography for 7707952--7707958.cif.'
_cod_database_code               7707952
_shelx_shelxl_version_number     2016/4
_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_max   0.974
_shelx_estimated_absorpt_t_min   0.870
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All B(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23),
 C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C52(H52), C53(H53),
 C54(H54), C55(H55), C56(H56), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66),
  C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C82(H82), C83(H83),
 C84(H84), C85(H85), C86(H86), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96),
  C102(H102), C103(H103), C104(H104), C105(H105), C106(H106), C112(H112),
 C113(H113), C114(H114), C115(H115), C116(H116), C122(H122), C123(H123),
 C124(H124), C125(H125), C126(H126)
2.b Idealised Me refined as rotating group:
 B1(H1A,H1B,H1C), B2(H2A,H2B,H2C), B3(H3A,H3B,H3C), B4(H4A,H4B,H4C), B5(H5A,
 H5B,H5C), B6(H6A,H6B,H6C), B7(H7A,H7B,H7C), B8(H8A,H8B,H8C), B9(H9A,H9B,H9C),
 B10(H10A,H10B,H10C), B11(H11A,H11B,H11C), B12(H12A,H12B,H12C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
B1 B 0.9587(3) 0.4083(3) 0.09975(12) 0.0162(7) Uani 1 1 d . . . . .
H1A H 0.933884 0.476785 0.077543 0.024 Uiso 1 1 calc GR . . . .
H1B H 1.046205 0.451787 0.128303 0.024 Uiso 1 1 calc GR . . . .
H1C H 0.872249 0.362659 0.119880 0.024 Uiso 1 1 calc GR . . . .
B2 B 1.0339(3) 0.1881(3) 0.09215(13) 0.0187(7) Uani 1 1 d . . . . .
H2A H 0.946347 0.143077 0.111822 0.028 Uiso 1 1 calc GR . . . .
H2B H 1.121050 0.230029 0.121062 0.028 Uiso 1 1 calc GR . . . .
H2C H 1.057145 0.121471 0.065569 0.028 Uiso 1 1 calc GR . . . .
B3 B 1.0964(3) 0.1428(3) 0.21883(13) 0.0176(7) Uani 1 1 d . . . . .
H3A H 1.188184 0.167268 0.199062 0.026 Uiso 1 1 calc GR . . . .
H3B H 1.094956 0.220141 0.245143 0.026 Uiso 1 1 calc GR . . . .
H3C H 1.007596 0.117800 0.189960 0.026 Uiso 1 1 calc GR . . . .
B4 B 1.2279(3) 0.0443(3) 0.30374(13) 0.0154(7) Uani 1 1 d . . . . .
H4A H 1.202337 -0.027558 0.329657 0.023 Uiso 1 1 calc GR . . . .
H4B H 1.244916 0.132066 0.325984 0.023 Uiso 1 1 calc GR . . . .
H4C H 1.319668 0.043259 0.286314 0.023 Uiso 1 1 calc GR . . . .
B5 B 0.7658(3) 0.1847(3) 0.18885(13) 0.0179(7) Uani 1 1 d . . . . .
H5A H 0.816738 0.176399 0.154150 0.027 Uiso 1 1 calc GR . . . .
H5B H 0.816982 0.156166 0.221824 0.027 Uiso 1 1 calc GR . . . .
H5C H 0.769013 0.279069 0.197504 0.027 Uiso 1 1 calc GR . . . .
B6 B 0.4924(3) 0.0882(3) 0.22789(14) 0.0212(8) Uani 1 1 d . . . . .
H6A H 0.478879 0.177344 0.235866 0.032 Uiso 1 1 calc GR . . . .
H6B H 0.539030 0.063639 0.263055 0.032 Uiso 1 1 calc GR . . . .
H6C H 0.393893 0.020913 0.215921 0.032 Uiso 1 1 calc GR . . . .
B7 B 0.9872(3) 0.4234(3) 0.27052(14) 0.0207(8) Uani 1 1 d . . . . .
H7A H 1.086242 0.490058 0.282245 0.031 Uiso 1 1 calc GR . . . .
H7B H 0.941157 0.447448 0.235088 0.031 Uiso 1 1 calc GR . . . .
H7C H 0.999336 0.333604 0.263144 0.031 Uiso 1 1 calc GR . . . .
B8 B 0.7131(3) 0.3303(3) 0.31053(14) 0.0206(8) Uani 1 1 d . . . . .
H8A H 0.709136 0.235505 0.302897 0.031 Uiso 1 1 calc GR . . . .
H8B H 0.661422 0.357200 0.277214 0.031 Uiso 1 1 calc GR . . . .
H8C H 0.663320 0.341239 0.345279 0.031 Uiso 1 1 calc GR . . . .
B9 B 0.3786(3) 0.3672(3) 0.28104(13) 0.0204(7) Uani 1 1 d . . . . .
H9A H 0.467952 0.392162 0.309654 0.031 Uiso 1 1 calc GR . . . .
H9B H 0.377205 0.287368 0.255690 0.031 Uiso 1 1 calc GR . . . .
H9C H 0.287397 0.346629 0.301172 0.031 Uiso 1 1 calc GR . . . .
B10 B 0.2514(3) 0.4644(3) 0.19353(12) 0.0152(7) Uani 1 1 d . . . . .
H10A H 0.160229 0.469879 0.210322 0.023 Uiso 1 1 calc GR . . . .
H10B H 0.231552 0.374909 0.172449 0.023 Uiso 1 1 calc GR . . . .
H10C H 0.280174 0.533962 0.166709 0.023 Uiso 1 1 calc GR . . . .
B11 B 0.5291(3) 0.0998(3) 0.39708(13) 0.0185(7) Uani 1 1 d . . . . .
H11A H 0.558601 0.031751 0.418102 0.028 Uiso 1 1 calc GR . . . .
H11B H 0.613853 0.150775 0.377396 0.028 Uiso 1 1 calc GR . . . .
H11C H 0.442584 0.054934 0.368273 0.028 Uiso 1 1 calc GR . . . .
B12 B 0.4377(4) 0.3105(3) 0.40772(14) 0.0215(8) Uani 1 1 d . . . . .
H12A H 0.350290 0.266230 0.379251 0.032 Uiso 1 1 calc GR . . . .
H12B H 0.522435 0.360030 0.387615 0.032 Uiso 1 1 calc GR . . . .
H12C H 0.411816 0.373750 0.435205 0.032 Uiso 1 1 calc GR . . . .
C11 C 0.8700(3) 0.2396(3) 0.01092(12) 0.0217(7) Uani 1 1 d . . . . .
C12 C 0.8255(3) 0.3068(3) -0.01783(13) 0.0254(7) Uani 1 1 d . . . . .
H12 H 0.861756 0.384680 -0.013432 0.031 Uiso 1 1 calc R . . . .
C13 C 0.7279(3) 0.2592(3) -0.05291(13) 0.0322(8) Uani 1 1 d . . . . .
H13 H 0.698446 0.304484 -0.072950 0.039 Uiso 1 1 calc R . . . .
C14 C 0.6740(4) 0.1459(4) -0.05854(15) 0.0429(10) Uani 1 1 d . . . . .
H14 H 0.606808 0.113754 -0.082314 0.051 Uiso 1 1 calc R . . . .
C15 C 0.7163(4) 0.0796(3) -0.03020(15) 0.0453(11) Uani 1 1 d . . . . .
H15 H 0.677374 0.002059 -0.033992 0.054 Uiso 1 1 calc R . . . .
C16 C 0.8160(3) 0.1252(3) 0.00406(14) 0.0317(8) Uani 1 1 d . . . . .
H16 H 0.847286 0.078772 0.022784 0.038 Uiso 1 1 calc R . . . .
C21 C 1.1297(3) 0.3682(3) 0.02650(12) 0.0194(7) Uani 1 1 d . . . . .
C22 C 1.1309(3) 0.3486(3) -0.02233(13) 0.0261(7) Uani 1 1 d . . . . .
H22 H 1.061224 0.298152 -0.040812 0.031 Uiso 1 1 calc R . . . .
C23 C 1.2336(3) 0.4027(3) -0.04400(13) 0.0303(8) Uani 1 1 d . . . . .
H23 H 1.233335 0.389600 -0.077316 0.036 Uiso 1 1 calc R . . . .
C24 C 1.3350(3) 0.4746(3) -0.01776(14) 0.0304(8) Uani 1 1 d . . . . .
H24 H 1.404292 0.512216 -0.032938 0.036 Uiso 1 1 calc R . . . .
C25 C 1.3368(3) 0.4926(3) 0.03103(15) 0.0321(9) Uani 1 1 d . . . . .
H25 H 1.408071 0.541230 0.049314 0.039 Uiso 1 1 calc R . . . .
C26 C 1.2346(3) 0.4395(3) 0.05314(13) 0.0266(8) Uani 1 1 d . . . . .
H26 H 1.236130 0.451901 0.086551 0.032 Uiso 1 1 calc R . . . .
C31 C 1.0862(3) -0.0980(2) 0.21351(11) 0.0152(6) Uani 1 1 d . . . . .
C32 C 1.0873(3) -0.0883(3) 0.16546(12) 0.0249(7) Uani 1 1 d . . . . .
H32 H 1.088545 -0.020284 0.153547 0.030 Uiso 1 1 calc R . . . .
C33 C 1.0865(4) -0.1781(3) 0.13449(14) 0.0340(9) Uani 1 1 d . . . . .
H33 H 1.087106 -0.171219 0.101461 0.041 Uiso 1 1 calc R . . . .
C34 C 1.0847(3) -0.2774(3) 0.15166(14) 0.0303(8) Uani 1 1 d . . . . .
H34 H 1.083662 -0.338717 0.130410 0.036 Uiso 1 1 calc R . . . .
C35 C 1.0845(3) -0.2873(3) 0.19946(14) 0.0295(8) Uani 1 1 d . . . . .
H35 H 1.083183 -0.355479 0.211239 0.035 Uiso 1 1 calc R . . . .
C36 C 1.0861(3) -0.1977(3) 0.23062(13) 0.0250(7) Uani 1 1 d . . . . .
H36 H 1.087102 -0.204496 0.263689 0.030 Uiso 1 1 calc R . . . .
C41 C 0.9487(3) -0.0102(2) 0.28047(11) 0.0146(6) Uani 1 1 d . . . . .
C42 C 0.9448(3) 0.0537(3) 0.32192(12) 0.0203(7) Uani 1 1 d . . . . .
H42 H 1.018601 0.105084 0.337338 0.024 Uiso 1 1 calc R . . . .
C43 C 0.8341(3) 0.0429(3) 0.34083(13) 0.0245(7) Uani 1 1 d . . . . .
H43 H 0.831773 0.087930 0.368614 0.029 Uiso 1 1 calc R . . . .
C44 C 0.7271(3) -0.0337(3) 0.31897(13) 0.0241(7) Uani 1 1 d . . . . .
H44 H 0.651410 -0.042103 0.332067 0.029 Uiso 1 1 calc R . . . .
C45 C 0.7301(3) -0.0979(3) 0.27820(13) 0.0258(8) Uani 1 1 d . . . . .
H45 H 0.656432 -0.150822 0.263498 0.031 Uiso 1 1 calc R . . . .
C46 C 0.8402(3) -0.0857(3) 0.25853(12) 0.0203(7) Uani 1 1 d . . . . .
H46 H 0.841354 -0.128939 0.230075 0.024 Uiso 1 1 calc R . . . .
C51 C 0.5974(3) -0.0462(3) 0.15806(12) 0.0195(7) Uani 1 1 d . . . . .
C52 C 0.6888(4) -0.0636(3) 0.1322(2) 0.0588(16) Uani 1 1 d . . . . .
H52 H 0.752701 -0.001901 0.124770 0.071 Uiso 1 1 calc R . . . .
C53 C 0.6885(4) -0.1697(4) 0.1168(2) 0.073(2) Uani 1 1 d . . . . .
H53 H 0.751673 -0.180050 0.099005 0.088 Uiso 1 1 calc R . . . .
C54 C 0.5976(4) -0.2590(3) 0.12741(15) 0.0353(9) Uani 1 1 d . . . . .
H54 H 0.596576 -0.331630 0.116803 0.042 Uiso 1 1 calc R . . . .
C55 C 0.5088(4) -0.2430(3) 0.15320(15) 0.0370(9) Uani 1 1 d . . . . .
H55 H 0.446074 -0.305189 0.160877 0.044 Uiso 1 1 calc R . . . .
C56 C 0.5075(4) -0.1377(3) 0.16867(14) 0.0322(9) Uani 1 1 d . . . . .
H56 H 0.444084 -0.128674 0.186683 0.039 Uiso 1 1 calc R . . . .
C61 C 0.5297(3) 0.1424(2) 0.12689(12) 0.0180(6) Uani 1 1 d . . . . .
C62 C 0.5943(3) 0.1687(3) 0.08773(13) 0.0309(8) Uani 1 1 d . . . . .
H62 H 0.671381 0.155092 0.086448 0.037 Uiso 1 1 calc R . . . .
C63 C 0.5477(3) 0.2141(4) 0.05070(15) 0.0380(9) Uani 1 1 d . . . . .
H63 H 0.593498 0.232455 0.024426 0.046 Uiso 1 1 calc R . . . .
C64 C 0.4358(4) 0.2331(3) 0.05158(14) 0.0317(8) Uani 1 1 d . . . . .
H64 H 0.404275 0.264557 0.026042 0.038 Uiso 1 1 calc R . . . .
C65 C 0.3699(3) 0.2065(3) 0.08935(14) 0.0322(9) Uani 1 1 d . . . . .
H65 H 0.292311 0.219305 0.089872 0.039 Uiso 1 1 calc R . . . .
C66 C 0.4154(3) 0.1610(3) 0.12704(13) 0.0259(7) Uani 1 1 d . . . . .
H66 H 0.368514 0.142426 0.153002 0.031 Uiso 1 1 calc R . . . .
C71 C 0.5291(3) 0.5157(2) 0.21752(11) 0.0146(6) Uani 1 1 d . . . . .
C72 C 0.5330(3) 0.4526(3) 0.17573(12) 0.0198(7) Uani 1 1 d . . . . .
H72 H 0.459259 0.401454 0.160169 0.024 Uiso 1 1 calc R . . . .
C73 C 0.6435(3) 0.4639(3) 0.15684(12) 0.0222(7) Uani 1 1 d . . . . .
H73 H 0.645697 0.419671 0.128821 0.027 Uiso 1 1 calc R . . . .
C74 C 0.7508(3) 0.5401(3) 0.17892(12) 0.0238(7) Uani 1 1 d . . . . .
H74 H 0.826600 0.548779 0.165816 0.029 Uiso 1 1 calc R . . . .
C75 C 0.7476(3) 0.6034(3) 0.22008(13) 0.0251(7) Uani 1 1 d . . . . .
H75 H 0.821281 0.655497 0.235196 0.030 Uiso 1 1 calc R . . . .
C76 C 0.6370(3) 0.5913(3) 0.23945(12) 0.0215(7) Uani 1 1 d . . . . .
H76 H 0.635511 0.634931 0.267755 0.026 Uiso 1 1 calc R . . . .
C81 C 0.3932(3) 0.6090(2) 0.28284(11) 0.0166(6) Uani 1 1 d . . . . .
C82 C 0.3667(3) 0.6984(3) 0.26515(13) 0.0288(8) Uani 1 1 d . . . . .
H82 H 0.344988 0.696848 0.232081 0.035 Uiso 1 1 calc R . . . .
C83 C 0.3713(4) 0.7907(3) 0.29526(15) 0.0347(9) Uani 1 1 d . . . . .
H83 H 0.353377 0.851846 0.282577 0.042 Uiso 1 1 calc R . . . .
C84 C 0.4013(3) 0.7941(3) 0.34273(15) 0.0346(9) Uani 1 1 d . . . . .
H84 H 0.403505 0.856948 0.363229 0.042 Uiso 1 1 calc R . . . .
C85 C 0.4282(4) 0.7064(3) 0.36076(14) 0.0385(10) Uani 1 1 d . . . . .
H85 H 0.450120 0.709044 0.393874 0.046 Uiso 1 1 calc R . . . .
C86 C 0.4237(4) 0.6134(3) 0.33123(14) 0.0327(9) Uani 1 1 d . . . . .
H86 H 0.441691 0.552682 0.344279 0.039 Uiso 1 1 calc R . . . .
C91 C 0.8863(3) 0.5628(3) 0.33955(12) 0.0213(7) Uani 1 1 d . . . . .
C92 C 0.9928(3) 0.6499(3) 0.33889(12) 0.0255(7) Uani 1 1 d . . . . .
H92 H 1.063812 0.636174 0.328000 0.031 Uiso 1 1 calc R . . . .
C93 C 0.9969(4) 0.7572(3) 0.35404(13) 0.0308(8) Uani 1 1 d . . . . .
H93 H 1.070890 0.816046 0.353658 0.037 Uiso 1 1 calc R . . . .
C94 C 0.8964(4) 0.7785(3) 0.36934(15) 0.0363(9) Uani 1 1 d . . . . .
H94 H 0.900357 0.851845 0.380067 0.044 Uiso 1 1 calc R . . . .
C95 C 0.7894(4) 0.6943(4) 0.36931(18) 0.0508(12) Uani 1 1 d . . . . .
H95 H 0.718494 0.709572 0.379469 0.061 Uiso 1 1 calc R . . . .
C96 C 0.7836(4) 0.5866(3) 0.35451(17) 0.0431(11) Uani 1 1 d . . . . .
H96 H 0.708767 0.528622 0.354632 0.052 Uiso 1 1 calc R . . . .
C101 C 0.9504(3) 0.3759(3) 0.37205(12) 0.0227(7) Uani 1 1 d . . . . .
C102 C 1.0499(3) 0.3362(3) 0.37018(14) 0.0297(8) Uani 1 1 d . . . . .
H102 H 1.088560 0.337485 0.341817 0.036 Uiso 1 1 calc R . . . .
C103 C 1.0946(4) 0.2940(3) 0.40961(15) 0.0378(10) Uani 1 1 d . . . . .
H103 H 1.161872 0.265202 0.407617 0.045 Uiso 1 1 calc R . . . .
C104 C 1.0414(4) 0.2944(4) 0.45096(17) 0.0499(12) Uani 1 1 d . . . . .
H104 H 1.070849 0.264862 0.477575 0.060 Uiso 1 1 calc R . . . .
C105 C 0.9442(4) 0.3382(6) 0.45395(18) 0.0717(19) Uani 1 1 d . . . . .
H105 H 0.909155 0.341292 0.482982 0.086 Uiso 1 1 calc R . . . .
C106 C 0.8988(4) 0.3771(5) 0.41474(16) 0.0529(13) Uani 1 1 d . . . . .
H106 H 0.831024 0.405221 0.416821 0.063 Uiso 1 1 calc R . . . .
C111 C 0.3552(3) 0.1232(3) 0.47145(11) 0.0187(6) Uani 1 1 d . . . . .
C112 C 0.2492(3) 0.0546(3) 0.44443(13) 0.0271(8) Uani 1 1 d . . . . .
H112 H 0.245161 0.049152 0.410807 0.032 Uiso 1 1 calc R . . . .
C113 C 0.1501(3) -0.0055(3) 0.46594(14) 0.0330(9) Uani 1 1 d . . . . .
H113 H 0.078330 -0.051677 0.447122 0.040 Uiso 1 1 calc R . . . .
C114 C 0.1554(3) 0.0016(3) 0.51517(14) 0.0308(8) Uani 1 1 d . . . . .
H114 H 0.088117 -0.040848 0.530073 0.037 Uiso 1 1 calc R . . . .
C115 C 0.2585(3) 0.0702(3) 0.54203(13) 0.0298(8) Uani 1 1 d . . . . .
H115 H 0.261571 0.076372 0.575630 0.036 Uiso 1 1 calc R . . . .
C116 C 0.3581(3) 0.1306(3) 0.52060(12) 0.0264(8) Uani 1 1 d . . . . .
H116 H 0.429025 0.177547 0.539648 0.032 Uiso 1 1 calc R . . . .
C121 C 0.6076(3) 0.2638(3) 0.48831(12) 0.0231(7) Uani 1 1 d . . . . .
C122 C 0.6694(3) 0.2016(3) 0.51252(13) 0.0270(8) Uani 1 1 d . . . . .
H122 H 0.648938 0.124530 0.503736 0.032 Uiso 1 1 calc R . . . .
C123 C 0.7607(3) 0.2514(3) 0.54940(14) 0.0348(9) Uani 1 1 d . . . . .
H123 H 0.802327 0.208509 0.565937 0.042 Uiso 1 1 calc R . . . .
C124 C 0.7910(4) 0.3640(4) 0.56205(16) 0.0442(11) Uani 1 1 d . . . . .
H124 H 0.853798 0.398300 0.587206 0.053 Uiso 1 1 calc R . . . .
C125 C 0.7305(5) 0.4262(4) 0.53830(17) 0.0538(13) Uani 1 1 d . . . . .
H125 H 0.751052 0.503256 0.547303 0.065 Uiso 1 1 calc R . . . .
C126 C 0.6395(4) 0.3769(3) 0.50122(15) 0.0393(10) Uani 1 1 d . . . . .
H126 H 0.598857 0.420471 0.484610 0.047 Uiso 1 1 calc R . . . .
Ce1 Ce 1.00302(2) 0.29735(2) 0.18217(2) 0.01173(4) Uani 1 1 d . . . . .
Ce2 Ce 0.47731(2) 0.21240(2) 0.31674(2) 0.01239(4) Uani 1 1 d . . . . .
P1 P 0.99742(7) 0.30026(7) 0.05673(3) 0.01673(16) Uani 1 1 d . . . . .
P2 P 1.09405(7) 0.02055(6) 0.25439(3) 0.01284(15) Uani 1 1 d . . . . .
P3 P 0.59736(7) 0.09284(6) 0.17775(3) 0.01525(16) Uani 1 1 d . . . . .
P4 P 0.88255(7) 0.42187(7) 0.32050(3) 0.01750(17) Uani 1 1 d . . . . .
P5 P 0.38388(7) 0.48763(6) 0.24361(3) 0.01279(15) Uani 1 1 d . . . . .
P6 P 0.48391(7) 0.20039(7) 0.44167(3) 0.01714(16) Uani 1 1 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'
Ce Ce -0.2486 2.6331 '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
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
P1 B1 H1A 109.5 . . ?
P1 B1 H1B 109.5 . . ?
P1 B1 H1C 109.5 . . ?
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?
P1 B2 H2A 109.5 . . ?
P1 B2 H2B 109.5 . . ?
P1 B2 H2C 109.5 . . ?
H3A B3 H3B 109.5 . . ?
H3A B3 H3C 109.5 . . ?
H3B B3 H3C 109.5 . . ?
P2 B3 H3A 109.5 . . ?
P2 B3 H3B 109.5 . . ?
P2 B3 H3C 109.5 . . ?
H4A B4 H4B 109.5 . . ?
H4A B4 H4C 109.5 . . ?
H4B B4 H4C 109.5 . . ?
P2 B4 H4A 109.5 . . ?
P2 B4 H4B 109.5 . . ?
P2 B4 H4C 109.5 . . ?
H5A B5 H5B 109.5 . . ?
H5A B5 H5C 109.5 . . ?
H5B B5 H5C 109.5 . . ?
P3 B5 H5A 109.5 . . ?
P3 B5 H5B 109.5 . . ?
P3 B5 H5C 109.5 . . ?
H6A B6 H6B 109.5 . . ?
H6A B6 H6C 109.5 . . ?
H6B B6 H6C 109.5 . . ?
P3 B6 H6A 109.5 . . ?
P3 B6 H6B 109.5 . . ?
P3 B6 H6C 109.5 . . ?
H7A B7 H7B 109.5 . . ?
H7A B7 H7C 109.5 . . ?
H7B B7 H7C 109.5 . . ?
P4 B7 H7A 109.5 . . ?
P4 B7 H7B 109.5 . . ?
P4 B7 H7C 109.5 . . ?
H8A B8 H8B 109.5 . . ?
H8A B8 H8C 109.5 . . ?
H8B B8 H8C 109.5 . . ?
P4 B8 H8A 109.5 . . ?
P4 B8 H8B 109.5 . . ?
P4 B8 H8C 109.5 . . ?
H9A B9 H9B 109.5 . . ?
H9A B9 H9C 109.5 . . ?
H9B B9 H9C 109.5 . . ?
P5 B9 H9A 109.5 . . ?
P5 B9 H9B 109.5 . . ?
P5 B9 H9C 109.5 . . ?
H10A B10 H10B 109.5 . . ?
H10A B10 H10C 109.5 . . ?
H10B B10 H10C 109.5 . . ?
P5 B10 H10A 109.5 . . ?
P5 B10 H10B 109.5 . . ?
P5 B10 H10C 109.5 . . ?
H11A B11 H11B 109.5 . . ?
H11A B11 H11C 109.5 . . ?
H11B B11 H11C 109.5 . . ?
P6 B11 H11A 109.5 . . ?
P6 B11 H11B 109.5 . . ?
P6 B11 H11C 109.5 . . ?
H12A B12 H12B 109.5 . . ?
H12A B12 H12C 109.5 . . ?
H12B B12 H12C 109.5 . . ?
P6 B12 H12A 109.5 . . ?
P6 B12 H12B 109.5 . . ?
P6 B12 H12C 109.5 . . ?
C12 C11 P1 120.3(3) . . ?
C16 C11 C12 119.5(3) . . ?
C16 C11 P1 120.1(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.3(4) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 120.1 . . ?
C15 C16 C11 119.8(4) . . ?
C15 C16 H16 120.1 . . ?
C22 C21 P1 122.1(3) . . ?
C26 C21 C22 118.9(3) . . ?
C26 C21 P1 119.0(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(4) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.3(3) . . ?
C25 C26 H26 119.9 . . ?
C32 C31 C36 119.4(3) . . ?
C32 C31 P2 120.3(2) . . ?
C36 C31 P2 120.2(2) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.1(3) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C42 C41 P2 117.6(2) . . ?
C46 C41 C42 119.1(3) . . ?
C46 C41 P2 122.9(2) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(3) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.6(3) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 120.1(3) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C52 C51 P3 121.1(3) . . ?
C56 C51 C52 117.7(3) . . ?
C56 C51 P3 121.2(3) . . ?
C51 C52 H52 119.4 . . ?
C51 C52 C53 121.1(4) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0(4) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.4 . . ?
C55 C54 C53 119.3(3) . . ?
C55 C54 H54 120.4 . . ?
C54 C55 H55 119.3 . . ?
C54 C55 C56 121.5(4) . . ?
C56 C55 H55 119.3 . . ?
C51 C56 C55 120.4(4) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C62 C61 C66 118.0(3) . . ?
C62 C61 P3 120.5(2) . . ?
C66 C61 P3 121.3(3) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.8(3) . . ?
C63 C62 H62 119.6 . . ?
C62 C63 H63 119.7 . . ?
C64 C63 C62 120.5(4) . . ?
C64 C63 H63 119.7 . . ?
C63 C64 H64 120.2 . . ?
C65 C64 C63 119.7(3) . . ?
C65 C64 H64 120.2 . . ?
C64 C65 H65 119.7 . . ?
C64 C65 C66 120.7(3) . . ?
C66 C65 H65 119.7 . . ?
C61 C66 H66 119.9 . . ?
C65 C66 C61 120.3(3) . . ?
C65 C66 H66 119.9 . . ?
C72 C71 P5 118.4(2) . . ?
C76 C71 C72 119.1(3) . . ?
C76 C71 P5 122.2(2) . . ?
C71 C72 H72 119.7 . . ?
C73 C72 C71 120.6(3) . . ?
C73 C72 H72 119.7 . . ?
C72 C73 H73 120.1 . . ?
C72 C73 C74 119.8(3) . . ?
C74 C73 H73 120.1 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 119.9(3) . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 119.8 . . ?
C74 C75 C76 120.4(3) . . ?
C76 C75 H75 119.8 . . ?
C71 C76 C75 120.1(3) . . ?
C71 C76 H76 119.9 . . ?
C75 C76 H76 119.9 . . ?
C82 C81 C86 118.3(3) . . ?
C82 C81 P5 120.5(3) . . ?
C86 C81 P5 121.1(2) . . ?
C81 C82 H82 119.7 . . ?
C81 C82 C83 120.7(4) . . ?
C83 C82 H82 119.7 . . ?
C82 C83 H83 119.8 . . ?
C84 C83 C82 120.4(4) . . ?
C84 C83 H83 119.8 . . ?
C83 C84 H84 120.2 . . ?
C83 C84 C85 119.6(3) . . ?
C85 C84 H84 120.2 . . ?
C84 C85 H85 119.6 . . ?
C84 C85 C86 120.8(4) . . ?
C86 C85 H85 119.6 . . ?
C81 C86 C85 120.2(4) . . ?
C81 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
C92 C91 C96 118.0(3) . . ?
C92 C91 P4 120.3(2) . . ?
C96 C91 P4 121.7(3) . . ?
C91 C92 H92 119.7 . . ?
C91 C92 C93 120.6(3) . . ?
C93 C92 H92 119.7 . . ?
C92 C93 H93 119.7 . . ?
C94 C93 C92 120.6(3) . . ?
C94 C93 H93 119.7 . . ?
C93 C94 H94 120.1 . . ?
C93 C94 C95 119.9(3) . . ?
C95 C94 H94 120.1 . . ?
C94 C95 H95 119.8 . . ?
C94 C95 C96 120.4(4) . . ?
C96 C95 H95 119.8 . . ?
C91 C96 C95 120.6(4) . . ?
C91 C96 H96 119.7 . . ?
C95 C96 H96 119.7 . . ?
C102 C101 C106 118.3(3) . . ?
C102 C101 P4 122.2(3) . . ?
C106 C101 P4 119.5(3) . . ?
C101 C102 H102 119.6 . . ?
C101 C102 C103 120.8(4) . . ?
C103 C102 H102 119.6 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 C102 120.0(4) . . ?
C104 C103 H103 120.0 . . ?
C103 C104 H104 120.1 . . ?
C103 C104 C105 119.8(4) . . ?
C105 C104 H104 120.1 . . ?
C104 C105 H105 120.1 . . ?
C106 C105 C104 119.9(5) . . ?
C106 C105 H105 120.1 . . ?
C101 C106 H106 119.4 . . ?
C105 C106 C101 121.2(4) . . ?
C105 C106 H106 119.4 . . ?
C112 C111 P6 119.4(3) . . ?
C116 C111 C112 118.4(3) . . ?
C116 C111 P6 122.3(3) . . ?
C111 C112 H112 119.6 . . ?
C113 C112 C111 120.8(3) . . ?
C113 C112 H112 119.6 . . ?
C112 C113 H113 120.0 . . ?
C112 C113 C114 120.0(3) . . ?
C114 C113 H113 120.0 . . ?
C113 C114 H114 120.2 . . ?
C115 C114 C113 119.6(3) . . ?
C115 C114 H114 120.2 . . ?
C114 C115 H115 119.7 . . ?
C114 C115 C116 120.6(3) . . ?
C116 C115 H115 119.7 . . ?
C111 C116 H116 119.7 . . ?
C115 C116 C111 120.6(3) . . ?
C115 C116 H116 119.7 . . ?
C122 C121 C126 119.1(3) . . ?
C122 C121 P6 121.5(3) . . ?
C126 C121 P6 119.4(3) . . ?
C121 C122 H122 119.8 . . ?
C123 C122 C121 120.4(3) . . ?
C123 C122 H122 119.8 . . ?
C122 C123 H123 120.1 . . ?
C124 C123 C122 119.8(4) . . ?
C124 C123 H123 120.1 . . ?
C123 C124 H124 119.9 . . ?
C125 C124 C123 120.2(4) . . ?
C125 C124 H124 119.9 . . ?
C124 C125 H125 119.9 . . ?
C124 C125 C126 120.2(4) . . ?
C126 C125 H125 119.9 . . ?
C121 C126 H126 119.9 . . ?
C125 C126 C121 120.2(4) . . ?
C125 C126 H126 119.9 . . ?
B2 P1 B1 109.60(15) . . ?
C11 P1 B1 110.28(15) . . ?
C11 P1 B2 110.92(16) . . ?
C11 P1 C21 106.46(15) . . ?
C21 P1 B1 109.90(15) . . ?
C21 P1 B2 109.63(15) . . ?
B3 P2 B4 116.22(15) . . ?
C31 P2 B3 108.73(15) . . ?
C31 P2 B4 110.02(14) . . ?
C31 P2 C41 107.34(14) . . ?
C41 P2 B3 104.61(14) . . ?
C41 P2 B4 109.48(14) . . ?
B5 P3 B6 118.85(16) . . ?
C51 P3 B5 107.70(15) . . ?
C51 P3 B6 110.08(16) . . ?
C51 P3 C61 105.94(15) . . ?
C61 P3 B5 105.62(15) . . ?
C61 P3 B6 107.86(15) . . ?
B8 P4 B7 119.40(17) . . ?
C91 P4 B7 109.79(16) . . ?
C91 P4 B8 108.46(15) . . ?
C101 P4 B7 107.88(16) . . ?
C101 P4 B8 105.62(16) . . ?
C101 P4 C91 104.64(15) . . ?
B9 P5 B10 116.88(15) . . ?
C71 P5 B9 105.41(15) . . ?
C71 P5 B10 108.79(15) . . ?
C81 P5 B9 108.76(15) . . ?
C81 P5 B10 109.53(14) . . ?
C81 P5 C71 106.99(14) . . ?
B12 P6 B11 109.31(16) . . ?
C111 P6 B11 109.48(15) . . ?
C111 P6 B12 109.85(16) . . ?
C121 P6 B11 111.48(15) . . ?
C121 P6 B12 111.18(16) . . ?
C121 P6 C111 105.47(15) . . ?
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
B1 H1A 1.2000 . ?
B1 H1B 1.2000 . ?
B1 H1C 1.2000 . ?
B1 P1 1.950(3) . ?
B2 H2A 1.2000 . ?
B2 H2B 1.2000 . ?
B2 H2C 1.2000 . ?
B2 P1 1.930(4) . ?
B3 H3A 1.2000 . ?
B3 H3B 1.2000 . ?
B3 H3C 1.2000 . ?
B3 P2 1.913(3) . ?
B4 H4A 1.2000 . ?
B4 H4B 1.2000 . ?
B4 H4C 1.2000 . ?
B4 P2 1.927(3) . ?
B5 H5A 1.2000 . ?
B5 H5B 1.2000 . ?
B5 H5C 1.2000 . ?
B5 P3 1.919(3) . ?
B6 H6A 1.2000 . ?
B6 H6B 1.2000 . ?
B6 H6C 1.2000 . ?
B6 P3 1.931(4) . ?
B7 H7A 1.2000 . ?
B7 H7B 1.2000 . ?
B7 H7C 1.2000 . ?
B7 P4 1.929(4) . ?
B8 H8A 1.2000 . ?
B8 H8B 1.2000 . ?
B8 H8C 1.2000 . ?
B8 P4 1.926(4) . ?
B9 H9A 1.2000 . ?
B9 H9B 1.2000 . ?
B9 H9C 1.2000 . ?
B9 P5 1.919(4) . ?
B10 H10A 1.2000 . ?
B10 H10B 1.2000 . ?
B10 H10C 1.2000 . ?
B10 P5 1.931(3) . ?
B11 H11A 1.2000 . ?
B11 H11B 1.2000 . ?
B11 H11C 1.2000 . ?
B11 P6 1.947(4) . ?
B12 H12A 1.2000 . ?
B12 H12B 1.2000 . ?
B12 H12C 1.2000 . ?
B12 P6 1.933(4) . ?
C11 C12 1.397(5) . ?
C11 C16 1.397(5) . ?
C11 P1 1.814(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.370(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(5) . ?
C16 H16 0.9500 . ?
C21 C22 1.395(5) . ?
C21 C26 1.394(5) . ?
C21 P1 1.820(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.368(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(5) . ?
C26 H26 0.9500 . ?
C31 C32 1.381(5) . ?
C31 C36 1.393(4) . ?
C31 P2 1.817(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(5) . ?
C36 H36 0.9500 . ?
C41 C42 1.396(4) . ?
C41 C46 1.389(4) . ?
C41 P2 1.822(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(4) . ?
C46 H46 0.9500 . ?
C51 C52 1.387(5) . ?
C51 C56 1.376(5) . ?
C51 P3 1.822(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.364(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.354(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.389(5) . ?
C56 H56 0.9500 . ?
C61 C62 1.392(5) . ?
C61 C66 1.396(4) . ?
C61 P3 1.824(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.381(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.373(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.367(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.390(5) . ?
C66 H66 0.9500 . ?
C71 C72 1.399(4) . ?
C71 C76 1.386(4) . ?
C71 P5 1.822(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.385(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.386(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.384(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.390(4) . ?
C76 H76 0.9500 . ?
C81 C82 1.381(5) . ?
C81 C86 1.385(5) . ?
C81 P5 1.814(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.391(5) . ?
C83 H83 0.9500 . ?
C83 C84 1.360(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.367(6) . ?
C85 H85 0.9500 . ?
C85 C86 1.389(5) . ?
C86 H86 0.9500 . ?
C91 C92 1.384(5) . ?
C91 C96 1.387(5) . ?
C91 P4 1.828(3) . ?
C92 H92 0.9500 . ?
C92 C93 1.392(5) . ?
C93 H93 0.9500 . ?
C93 C94 1.355(6) . ?
C94 H94 0.9500 . ?
C94 C95 1.366(6) . ?
C95 H95 0.9500 . ?
C95 C96 1.389(5) . ?
C96 H96 0.9500 . ?
C101 C102 1.379(5) . ?
C101 C106 1.394(5) . ?
C101 P4 1.817(4) . ?
C102 H102 0.9500 . ?
C102 C103 1.401(5) . ?
C103 H103 0.9500 . ?
C103 C104 1.368(6) . ?
C104 H104 0.9500 . ?
C104 C105 1.391(7) . ?
C105 H105 0.9500 . ?
C105 C106 1.377(6) . ?
C106 H106 0.9500 . ?
C111 C112 1.394(5) . ?
C111 C116 1.391(5) . ?
C111 P6 1.820(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.381(5) . ?
C113 H113 0.9500 . ?
C113 C114 1.392(5) . ?
C114 H114 0.9500 . ?
C114 C115 1.371(5) . ?
C115 H115 0.9500 . ?
C115 C116 1.385(5) . ?
C116 H116 0.9500 . ?
C121 C122 1.391(5) . ?
C121 C126 1.392(5) . ?
C121 P6 1.809(3) . ?
C122 H122 0.9500 . ?
C122 C123 1.387(5) . ?
C123 H123 0.9500 . ?
C123 C124 1.386(6) . ?
C124 H124 0.9500 . ?
C124 C125 1.376(6) . ?
C125 H125 0.9500 . ?
C125 C126 1.388(6) . ?
C126 H126 0.9500 . ?
Ce1 B10 2.975(3) 1_655 ?
Ce2 B4 2.989(3) 1_455 ?
