#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:08:47 +0200 (lun 06 de sep de 2021) $
#$Revision: 268752 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/79/7707953.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_7707953
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 P6 U2'
_chemical_formula_sum            'C72 H96 B12 P6 U2'
_chemical_formula_weight         1753.08
_chemical_name_common            U(Ph-PDB)3_polymer
_chemical_name_systematic        U(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             2020-02-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-09 deposited with the CCDC.	2021-07-16 downloaded from the CCDC.
;
_cell_angle_alpha                104.030(5)
_cell_angle_beta                 100.044(5)
_cell_angle_gamma                107.371(5)
_cell_formula_units_Z            1
_cell_length_a                   11.4764(14)
_cell_length_b                   12.8102(15)
_cell_length_c                   15.1334(18)
_cell_measurement_reflns_used    9322
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.155
_cell_measurement_theta_min      2.5205
_cell_volume                     1985.5(4)
_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      149.97
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Ventere Duo'
_diffrn_measurement_method       'Photon 3 Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20675
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.407
_diffrn_reflns_theta_min         2.521
_exptl_absorpt_coefficient_mu    4.232
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0567 before and 0.0449 after correction.
The Ratio of minimum to maximum transmission is 0.8797.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.916
_refine_diff_density_min         -1.872
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         8109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0384
_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)+(0.0358P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6722
_reflns_number_total             8109
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01932e2.cif
_cod_data_source_block           dal2011
_cod_depositor_comments
'Adding full bibliography for 7707952--7707958.cif.'
_cod_database_code               7707953
_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   0.902
_shelx_estimated_absorpt_t_min   0.677
_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. Uiso/Uaniso restraints and constraints
Uanis(C41) = Uanis(C42) = Uanis(C43) = Uanis(C44) = Uanis(C45) = Uanis(C46)
Uanis(C22) = Uanis(C22) = Uanis(C23) = Uanis(C24) = Uanis(C25) = Uanis(C26)
3.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), C52(H52), C53(H53), C54(H54),
 C55(H55), C56(H56), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C46(H46)
3.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)
;
_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 0.4518(6) 0.5965(5) 0.8154(4) 0.0275(14) Uani 1 1 d . . . . .
H1A H 0.510485 0.610012 0.758186 0.041 Uiso 1 1 calc GR . . . .
H1B H 0.345659 0.530782 0.775804 0.041 Uiso 1 1 calc GR . . . .
H1C H 0.501916 0.557939 0.869221 0.041 Uiso 1 1 calc GR . . . .
B2 B 0.3625(6) 0.8013(5) 0.7958(4) 0.0232(13) Uani 1 1 d . . . . .
H2A H 0.357022 0.891407 0.837687 0.035 Uiso 1 1 calc GR . . . .
H2B H 0.257361 0.733268 0.756555 0.035 Uiso 1 1 calc GR . . . .
H2C H 0.420809 0.815343 0.738460 0.035 Uiso 1 1 calc GR . . . .
B3 B 0.0864(5) 0.4865(5) 0.6202(4) 0.0264(14) Uani 1 1 d . . . . .
H3A H 0.084900 0.575669 0.608828 0.040 Uiso 1 1 calc GR . . . .
H3B H 0.100984 0.427977 0.551102 0.040 Uiso 1 1 calc GR . . . .
H3C H 0.171928 0.505922 0.687312 0.040 Uiso 1 1 calc GR . . . .
B4 B -0.2254(6) 0.3523(5) 0.5413(4) 0.0288(15) Uani 1 1 d . . . . .
H4A H -0.311912 0.296724 0.564700 0.043 Uiso 1 1 calc GR . . . .
H4B H -0.213218 0.293297 0.471312 0.043 Uiso 1 1 calc GR . . . .
H4C H -0.246635 0.433184 0.525634 0.043 Uiso 1 1 calc GR . . . .
B5 B 0.3911(6) 0.4209(5) 0.5639(4) 0.0268(14) Uani 1 1 d . . . . .
H5A H 0.329125 0.424419 0.619990 0.040 Uiso 1 1 calc GR . . . .
H5B H 0.367850 0.474407 0.512514 0.040 Uiso 1 1 calc GR . . . .
H5C H 0.501607 0.462293 0.605074 0.040 Uiso 1 1 calc GR . . . .
B6 B 0.4334(5) 0.2374(5) 0.3915(4) 0.0212(13) Uani 1 1 d . . . . .
H6A H 0.542285 0.253638 0.425641 0.032 Uiso 1 1 calc GR . . . .
H6B H 0.427760 0.302560 0.347127 0.032 Uiso 1 1 calc GR . . . .
H6C H 0.381809 0.140056 0.340077 0.032 Uiso 1 1 calc GR . . . .
C11 C 0.6073(5) 0.8442(4) 0.9446(4) 0.0265(12) Uani 1 1 d . . . . .
C12 C 0.6563(5) 0.8809(5) 1.0419(4) 0.0364(14) Uani 1 1 d . . . . .
H12 H 0.604890 0.852202 1.079819 0.044 Uiso 1 1 calc R . . . .
C13 C 0.7782(6) 0.9582(5) 1.0847(4) 0.0447(17) Uani 1 1 d . . . . .
H13 H 0.809161 0.983279 1.151623 0.054 Uiso 1 1 calc R . . . .
C14 C 0.8551(6) 0.9991(5) 1.0314(5) 0.0461(17) Uani 1 1 d . . . . .
H14 H 0.939403 1.051672 1.060677 0.055 Uiso 1 1 calc R . . . .
C15 C 0.8077(6) 0.9623(5) 0.9340(5) 0.0463(17) Uani 1 1 d . . . . .
H15 H 0.859912 0.990682 0.896476 0.056 Uiso 1 1 calc R . . . .
C16 C 0.6857(5) 0.8852(5) 0.8907(4) 0.0381(15) Uani 1 1 d . . . . .
H16 H 0.655197 0.859937 0.823834 0.046 Uiso 1 1 calc R . . . .
C21 C 0.3677(5) 0.7276(5) 0.9765(4) 0.0333(14) Uani 1 1 d . . . . .
C22 C 0.3416(7) 0.8187(6) 1.0297(5) 0.0592(9) Uani 1 1 d . . . . .
H22 H 0.364691 0.889963 1.016764 0.071 Uiso 1 1 calc R . . . .
C23 C 0.2824(7) 0.8073(6) 1.1014(5) 0.0592(9) Uani 1 1 d . . . . .
H23 H 0.267966 0.871043 1.138741 0.071 Uiso 1 1 calc R . . . .
C24 C 0.2449(7) 0.7027(6) 1.1176(5) 0.0592(9) Uani 1 1 d . . . . .
H24 H 0.203188 0.693827 1.165775 0.071 Uiso 1 1 calc R . . . .
C25 C 0.2673(7) 0.6118(6) 1.0649(5) 0.0592(9) Uani 1 1 d . . . . .
H25 H 0.240358 0.539826 1.076403 0.071 Uiso 1 1 calc R . . . .
C26 C 0.3291(7) 0.6231(6) 0.9945(5) 0.0592(9) Uani 1 1 d . . . . .
H26 H 0.344948 0.559285 0.958784 0.071 Uiso 1 1 calc R . . . .
C31 C -0.0900(5) 0.5060(4) 0.7427(4) 0.0261(12) Uani 1 1 d . . . . .
C32 C 0.0105(6) 0.5679(7) 0.8229(5) 0.061(2) Uani 1 1 d . . . . .
H32 H 0.088163 0.554726 0.826791 0.073 Uiso 1 1 calc R . . . .
C33 C -0.0010(7) 0.6478(8) 0.8965(6) 0.083(3) Uani 1 1 d . . . . .
H33 H 0.068675 0.687686 0.951048 0.100 Uiso 1 1 calc R . . . .
C34 C -0.1084(7) 0.6713(6) 0.8935(5) 0.0554(19) Uani 1 1 d . . . . .
H34 H -0.113483 0.728691 0.944339 0.066 Uiso 1 1 calc R . . . .
C35 C -0.2085(7) 0.6118(6) 0.8171(5) 0.0485(17) Uani 1 1 d . . . . .
H35 H -0.285555 0.625772 0.814835 0.058 Uiso 1 1 calc R . . . .
C36 C -0.1990(6) 0.5299(5) 0.7415(4) 0.0401(15) Uani 1 1 d . . . . .
H36 H -0.269875 0.489734 0.687803 0.048 Uiso 1 1 calc R . . . .
C41 C -0.0540(6) 0.2864(5) 0.6819(5) 0.0513(7) Uani 1 1 d . . . A 1
C42 C 0.0628(6) 0.2884(6) 0.7244(5) 0.0513(7) Uani 1 1 d . . . A 1
H42 H 0.136168 0.353566 0.734610 0.062 Uiso 1 1 calc R . . A 1
C43 C 0.0745(6) 0.1952(5) 0.7527(5) 0.0513(7) Uani 1 1 d . . . A 1
H43 H 0.156325 0.196709 0.779739 0.062 Uiso 1 1 calc R . . A 1
C44 C -0.0272(6) 0.1041(6) 0.7424(5) 0.0513(7) Uani 1 1 d . . . A 1
H44 H -0.018321 0.042380 0.763960 0.062 Uiso 1 1 calc R . . A 1
C45 C -0.1424(6) 0.1011(5) 0.7011(5) 0.0513(7) Uani 1 1 d . . . A 1
H45 H -0.215322 0.036324 0.692706 0.062 Uiso 1 1 calc R . . A 1
C51 C 0.3825(4) 0.1834(4) 0.5704(4) 0.0199(11) Uani 1 1 d . . . . .
C52 C 0.4170(6) 0.2352(5) 0.6672(4) 0.0407(15) Uani 1 1 d . . . . .
H52 H 0.421661 0.312334 0.692471 0.049 Uiso 1 1 calc R . . . .
C53 C 0.4449(7) 0.1742(6) 0.7278(5) 0.056(2) Uani 1 1 d . . . . .
H53 H 0.468769 0.210039 0.794248 0.067 Uiso 1 1 calc R . . . .
C54 C 0.4379(6) 0.0624(6) 0.6916(5) 0.0444(16) Uani 1 1 d . . . . .
H54 H 0.455641 0.020662 0.733048 0.053 Uiso 1 1 calc R . . . .
C55 C 0.4057(6) 0.0119(5) 0.5968(5) 0.0453(17) Uani 1 1 d . . . . .
H55 H 0.402566 -0.064791 0.571917 0.054 Uiso 1 1 calc R . . . .
C56 C 0.3773(6) 0.0716(5) 0.5354(4) 0.0392(15) Uani 1 1 d . . . . .
H56 H 0.354122 0.035099 0.469089 0.047 Uiso 1 1 calc R . . . .
C61 C 0.1793(4) 0.2067(4) 0.4371(3) 0.0188(11) Uani 1 1 d . . . . .
C62 C 0.0943(5) 0.1541(4) 0.4825(4) 0.0296(13) Uani 1 1 d . . . . .
H62 H 0.124177 0.141176 0.539995 0.036 Uiso 1 1 calc R . . . .
C63 C -0.0352(5) 0.1207(5) 0.4422(4) 0.0347(14) Uani 1 1 d . . . . .
H63 H -0.093794 0.081937 0.471327 0.042 Uiso 1 1 calc R . . . .
C64 C -0.0794(5) 0.1429(5) 0.3611(4) 0.0318(13) Uani 1 1 d . . . . .
H64 H -0.167876 0.121376 0.335226 0.038 Uiso 1 1 calc R . . . .
C65 C 0.0054(5) 0.1966(5) 0.3174(4) 0.0335(14) Uani 1 1 d . . . . .
H65 H -0.024499 0.211698 0.260963 0.040 Uiso 1 1 calc R . . . .
C66 C 0.1336(5) 0.2284(4) 0.3560(4) 0.0289(13) Uani 1 1 d . . . . .
H66 H 0.191548 0.266133 0.325987 0.035 Uiso 1 1 calc R . . . .
P1 P 0.44744(13) 0.74283(11) 0.88468(10) 0.0241(3) Uani 1 1 d . . . . .
P2 P -0.07152(12) 0.40645(11) 0.64174(10) 0.0219(3) Uani 1 1 d . . . . .
P3 P 0.35062(12) 0.26313(10) 0.49022(9) 0.0177(3) Uani 1 1 d . . . . .
U1 U 0.32833(2) 0.60957(2) 0.63384(2) 0.01696(6) Uani 1 1 d . . . . .
C46 C -0.1557(6) 0.1919(5) 0.6704(5) 0.0513(7) Uani 1 1 d . . . . .
H46 H -0.237821 0.187676 0.640784 0.062 Uiso 1 1 calc R . . A .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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 . . ?
C44a C43a C42 121.3(6) . . ?
C41a C42a H42 119.8 . . ?
C43a C42a H42 119.8 . . ?
C41a C42a C43 120.4(6) . . ?
C42a C43a H43 119.3 . . ?
H1B B1 H1C 109.5 . . ?
P1 B1 H1A 109.5 . . ?
P1 B1 H1B 109.5 . . ?
P1 B1 H1C 109.5 . . ?
C44a C43a H43 119.3 . . ?
C43a C44a H44 120.6 . . ?
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
C45a C44a H44 120.6 . . ?
C43a C44a C45 118.9(6) . . ?
C44a C45a H45 119.7 . . ?
C42a C41a P2 121.2(5) . . ?
C44a C45a C46 120.6(6) . . ?
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 . . ?
C41a P2 B3 108.0(3) . . ?
C41a P2 B4 109.9(3) . . ?
C41a C46 C45 121.4(6) . . ?
C45a C46 H46 119.3 . . ?
C41a C46 H46 119.3 . . ?
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 . . ?
C12 C11 C16 118.1(5) . . ?
C12 C11 P1 123.0(4) . . ?
C16 C11 P1 118.8(4) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(6) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(6) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.8(6) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(6) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.3(6) . . ?
C15 C16 H16 119.8 . . ?
C22 C21 P1 121.4(5) . . ?
C26 C21 C22 118.3(6) . . ?
C26 C21 P1 120.3(5) . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(6) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(7) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(7) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.9(7) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 120.0(7) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C32 C31 P2 120.8(4) . . ?
C36 C31 C32 116.5(5) . . ?
C36 C31 P2 122.5(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.9(6) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.8(7) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.9(7) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(6) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 121.7(6) . . ?
C31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C52 C51 P3 120.6(4) . . ?
C56 C51 C52 118.9(5) . . ?
C56 C51 P3 120.4(4) . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(5) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.3(6) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.1 . . ?
C55 C54 C53 119.8(6) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.5(6) . . ?
C56 C55 H55 119.7 . . ?
C51 C56 C55 120.4(6) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C62 C61 P3 121.6(4) . . ?
C66 C61 C62 119.2(5) . . ?
C66 C61 P3 118.8(4) . . ?
C61 C62 H62 120.5 . . ?
C63 C62 C61 119.0(5) . . ?
C63 C62 H62 120.5 . . ?
C62 C63 H63 119.5 . . ?
C64 C63 C62 121.0(5) . . ?
C64 C63 H63 119.5 . . ?
C63 C64 H64 120.2 . . ?
C63 C64 C65 119.6(5) . . ?
C65 C64 H64 120.2 . . ?
C64 C65 H65 120.1 . . ?
C66 C65 C64 119.7(5) . . ?
C66 C65 H65 120.1 . . ?
C61 C66 C65 121.3(5) . . ?
C61 C66 H66 119.4 . . ?
C65 C66 H66 119.4 . . ?
B1 P1 B2 108.4(3) . . ?
C11 P1 B1 110.3(3) . . ?
C11 P1 B2 110.2(2) . . ?
C21 P1 B1 110.8(3) . . ?
C21 P1 B2 111.1(3) . . ?
C21 P1 C11 106.0(3) . . ?
B3 P2 B4 119.0(3) . . ?
C31 P2 B3 106.1(3) . . ?
C31 P2 B4 107.5(3) . . ?
C31 P2 C41 105.5(3) . . ?
B6 P3 B5 116.7(3) . . ?
C51 P3 B5 108.4(3) . . ?
C51 P3 B6 109.8(2) . . ?
C51 P3 C61 107.4(2) . . ?
C61 P3 B5 105.6(2) . . ?
C61 P3 B6 108.6(2) . . ?
B4 U1 B6 79.97(16) 2_566 2_666 ?
C46 C41a C42 117.3(6) . . ?
C46 C45a H45 119.7 . . ?
C46 C41a P2 121.5(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
B1 H1A 1.2000 . ?
B1 H1B 1.2000 . ?
B1 H1C 1.2000 . ?
C41a C42 1.371(8) . ?
C42a H42 0.9500 . ?
C42a C43 1.396(8) . ?
C43a H43 0.9500 . ?
C43a C44 1.336(8) . ?
C44a H44 0.9500 . ?
C44a C45 1.345(8) . ?
C45a H45 0.9500 . ?
B1 P1 1.933(6) . ?
C41a P2 1.836(6) . ?
C41a C46 1.357(8) . ?
C45a C46 1.391(8) . ?
B2 H2A 1.2000 . ?
B2 H2B 1.2000 . ?
B2 H2C 1.2000 . ?
B2 P1 1.946(6) . ?
B3 H3A 1.2000 . ?
B3 H3B 1.2000 . ?
B3 H3C 1.2000 . ?
B3 P2 1.924(6) . ?
B4 H4A 1.2000 . ?
B4 H4B 1.2000 . ?
B4 H4C 1.2000 . ?
B4 P2 1.931(6) . ?
B5 H5A 1.2000 . ?
B5 H5B 1.2000 . ?
B5 H5C 1.2000 . ?
B5 P3 1.926(6) . ?
B6 H6A 1.2000 . ?
B6 H6B 1.2000 . ?
B6 H6C 1.2000 . ?
B6 P3 1.920(6) . ?
C11 C12 1.388(7) . ?
C11 C16 1.389(7) . ?
C11 P1 1.817(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(8) . ?
C16 H16 0.9500 . ?
C21 C22 1.391(9) . ?
C21 C26 1.388(8) . ?
C21 P1 1.810(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.363(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(9) . ?
C26 H26 0.9500 . ?
C31 C32 1.389(8) . ?
C31 C36 1.372(7) . ?
C31 P2 1.826(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.373(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.349(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.350(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.398(8) . ?
C36 H36 0.9500 . ?
C51 C52 1.383(7) . ?
C51 C56 1.381(7) . ?
C51 P3 1.822(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.396(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.377(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.356(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.393(8) . ?
C56 H56 0.9500 . ?
C61 C62 1.393(7) . ?
C61 C66 1.374(7) . ?
C61 P3 1.831(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.393(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.372(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.380(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.378(7) . ?
C66 H66 0.9500 . ?
U1 B4 2.923(6) 2_566 ?
U1 B6 3.000(6) 2_666 ?
C46 H46 0.9500 . ?
