#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:08:47 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268752 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/79/7707957.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_7707957
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 Nd2 P6'
_chemical_formula_sum            'C72 H96 B12 Nd2 P6'
_chemical_formula_weight         1565.50
_chemical_name_systematic        Nd2(BH3Ph2BH3)6
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-31
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 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                90
_cell_angle_beta                 109.675(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.826(3)
_cell_length_b                   9.6646(17)
_cell_length_c                   23.904(4)
_cell_measurement_reflns_used    3132
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.81
_cell_measurement_theta_min      2.293
_cell_volume                     4095.3(12)
_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      150.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Nonius Kappa Apex II'
_diffrn_measurement_method       'CCD Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1449
_diffrn_reflns_av_unetI/netI     0.1141
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45311
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.313
_diffrn_reflns_theta_min         2.293
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0705 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.8683.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.775
_refine_diff_density_min         -1.618
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         8303
_refine_ls_number_restraints     195
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.0679
_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)+(0.0647P)²+13.5750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4614
_reflns_number_total             8303
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01932e2.cif
_cod_data_source_block           dal1923
_cod_depositor_comments
'Adding full bibliography for 7707952--7707958.cif.'
_cod_database_code               7707957
_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_max   0.959
_shelx_estimated_absorpt_t_min   0.669
_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. Restrained distances
 C51-C52 = C52-C53 = C53-C54 = C54-C55 = C55-C56 = C56-C51
 1.39 with sigma of 0.01
 C31-C32 = C32-C33 = C33-C34 = C34-C35 = C35-C36 = C36-C31
 1.39 with sigma of 0.01
 C31A-C32A = C32A-C33A = C33A-C1 = C1-C35A = C35A-C36A = C36A-C31A
 1.39 with sigma of 0.01
 C61-C62 = C62-C63 = C63-C64 = C64-C65 = C65-C66 = C66-C61
 1.39 with sigma of 0.01
 C61A-C62A = C62A-C63A = C63A-C64A = C64A-C65A = C65A-C66A = C66A-C61A
 1.39 with sigma of 0.01
 C11-C12 \\sim C12-C13 \\sim C13-C14 \\sim C14-C15 \\sim C15-C16 \\sim C16-C11
 with sigma of 0.02
 C11A-C12A \\sim C12A-C13A \\sim C13A-C14A \\sim C14A-C15A \\sim C15A-C16A
\\sim C16A-C11A
 with sigma of 0.02
 C21-C22 \\sim C22-C23 \\sim C23-C24 \\sim C24-C25 \\sim C25-C26 \\sim C26-C21
 with sigma of 0.02
 C21A-C22A \\sim C22A-C23A \\sim C23A-C24A \\sim C24A-C25A \\sim C25A-C26A
\\sim C26A-C21A
 with sigma of 0.02
 C31-C32 \\sim C32-C33 \\sim C33-C34 \\sim C34-C35 \\sim C35-C36 \\sim C36-C31
 with sigma of 0.02
 P2-C31 \\sim C31-P2
 with sigma of 0.02
 P2-C31A \\sim C31A-P2
 with sigma of 0.02
 C31A-C32A \\sim C32A-C33A \\sim C33A-C1 \\sim C1-C35A \\sim C35A-C36A \\sim
C36A-C31A
 with sigma of 0.02
 C41-C42 \\sim C42-C43 \\sim C43-C44 \\sim C44-C45 \\sim C45-C46 \\sim C46-C41
 with sigma of 0.02
 C51-C52 \\sim C52-C53 \\sim C53-C54 \\sim C54-C55 \\sim C55-C56 \\sim C56-C51
 with sigma of 0.02
 C51A-C52A \\sim C52A-C53A \\sim C53A-C54A \\sim C54A-C55A \\sim C55A-C56A
\\sim C56A-C51A
 with sigma of 0.02
 P3-C51 \\sim C51-P3
 with sigma of 0.02
 P3-C51A \\sim C51A-P3
 with sigma of 0.02
 C61-C62 \\sim C62-C63 \\sim C63-C64 \\sim C64-C65 \\sim C65-C66 \\sim C66-C61
 with sigma of 0.02
 C61A-C62A \\sim C62A-C63A \\sim C63A-C64A \\sim C64A-C65A \\sim C65A-C66A
\\sim C66A-C61A
 with sigma of 0.02
 P3-C61 \\sim C61-P3
 with sigma of 0.02
 P3-C61A \\sim C61A-P3
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C11) = Uanis(C12) = Uanis(C13) = Uanis(C14) = Uanis(C15) = Uanis(C16) =
Uanis(C11A) = Uanis(C12A) = Uanis(C13A) = Uanis(C14A) = Uanis(C15A) =
Uanis(C16A)
Uanis(C41) = Uanis(C42) = Uanis(C43) = Uanis(C44) = Uanis(C45) = Uanis(C46)
Uanis(C51) = Uanis(C52) = Uanis(C53) = Uanis(C54) = Uanis(C55) = Uanis(C56)
Uanis(C61A) = Uanis(C62A) = Uanis(C63A) = Uanis(C64A) = Uanis(C65A) =
Uanis(C66A)
Uanis(C31) = Uanis(C36) = Uanis(C35) = Uanis(C1) = Uanis(C34) = Uanis(C33A) =
Uanis(C33) = Uanis(C32A) = Uanis(C32) = Uanis(C31A) = Uanis(C36A) = Uanis(C35A)
Uanis(C31) = Uanis(C31A) = Uanis(C36) = Uanis(C36A) = Uanis(C32A) = Uanis(C32)
= Uanis(C33) = Uanis(C33A) = Uanis(C34) = Uanis(C1) = Uanis(C35A) = Uanis(C35)
Uanis(C21) = Uanis(C21A) = Uanis(C26A) = Uanis(C26) = Uanis(C22A) = Uanis(C25)
= Uanis(C23A) = Uanis(C24) = Uanis(C23) = Uanis(C24A) = Uanis(C25A) = Uanis(C22)
Uanis(C61A) = Uanis(C61) = Uanis(C62A) = Uanis(C62) = Uanis(C66A) = Uanis(C63)
= Uanis(C65A) = Uanis(C64A) = Uanis(C63A) = Uanis(C64) = Uanis(C65) = Uanis(C66)
Uanis(C51) = Uanis(C52) = Uanis(C56A) = Uanis(C56) = Uanis(C55A) = Uanis(C55) =
Uanis(C54) = Uanis(C54A) = Uanis(C53A) = Uanis(C52A) = Uanis(C53)
Uanis(C51A) = Uanis(C51) = Uanis(C52) = Uanis(C56A) = Uanis(C53) = Uanis(C55A)
= Uanis(C54A) = Uanis(C54) = Uanis(C55) = Uanis(C53A) = Uanis(C52A) = Uanis(C56)
4. Others
 Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=
 Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=1-FVAR(1)
 Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=
 Sof(H15)=Sof(C16)=Sof(H16)=FVAR(1)
 Sof(C26A)=Sof(H26A)=Sof(C22A)=Sof(H22A)=Sof(C25A)=Sof(H25A)=Sof(C23A)=
 Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C21A)=1-FVAR(2)
 Sof(C21)=Sof(C22)=Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=
 Sof(H25)=Sof(C26)=Sof(H26)=FVAR(2)
 Sof(C31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C1)=Sof(H1)=Sof(C35A)=
 Sof(H35A)=Sof(C36A)=Sof(H36A)=1-FVAR(3)
 Sof(C31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(H36)=FVAR(3)
 Sof(C53A)=Sof(H53A)=Sof(C52A)=Sof(H52A)=Sof(C51A)=Sof(C56A)=Sof(H56A)=
 Sof(C55A)=Sof(H55A)=Sof(C54A)=Sof(H54A)=1-FVAR(4)
 Sof(C51)=Sof(C52)=Sof(H52)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=Sof(C55)=
 Sof(H55)=Sof(C56)=Sof(H56)=FVAR(4)
 Sof(C61A)=Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63A)=Sof(C64A)=Sof(H64A)=
 Sof(C65A)=Sof(H65A)=Sof(C66A)=Sof(H66A)=1-FVAR(5)
 Sof(C61)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63)=Sof(C64)=Sof(H64)=Sof(C65)=
 Sof(H65)=Sof(C66)=Sof(H66)=FVAR(5)
5.a Free rotating group:
 C53A(C52A,C51A,C56A,C55A,C54A)
5.b Aromatic/amide H refined with riding coordinates:
 C43(H43), C46(H46), C45(H45), C44(H44), C42(H42), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A),
 C16A(H16A), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C26A(H26A),
 C22A(H22A), C25A(H25A), C23A(H23A), C24A(H24A), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C32A(H32A), C33A(H33A), C1(H1), C35A(H35A), C36A(H36A),
 C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C53A(H53A), C52A(H52A),
 C56A(H56A), C55A(H55A), C54A(H54A), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C62A(H62A), C63A(H63A), C64A(H64A), C65A(H65A), C66A(H66A)
5.c Idealised Me refined as rotating group:
 B1(H1A,H1B,H1C), B2(H2A,H2B,H2C), B3(H3A,H3B,H3C), B4(H4A,H4B,H4C), B6(H6A,
 H6B,H6C), B5(H5A,H5B,H5C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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 0.2101(6) 0.7429(11) 0.4273(6) 0.070(4) Uani 1 1 d . . . . .
H1A H 0.2768 0.7308 0.4379 0.105 Uiso 1 1 calc GR . . . .
H1B H 0.1874 0.8407 0.3953 0.105 Uiso 1 1 calc GR . . . .
H1C H 0.1786 0.6401 0.4032 0.105 Uiso 1 1 calc GR . . . .
B2 B 0.2477(6) 0.9309(11) 0.5384(6) 0.055(3) Uani 1 1 d . . . . .
H2A H 0.2422 0.9464 0.5866 0.082 Uiso 1 1 calc GR . . . .
H2B H 0.2239 1.0316 0.5086 0.082 Uiso 1 1 calc GR . . . .
H2C H 0.3128 0.9143 0.5435 0.082 Uiso 1 1 calc GR . . . .
B3 B 0.1871(5) 1.1957(10) 0.3893(5) 0.049(3) Uani 1 1 d . . . . .
H3A H 0.2458 1.2351 0.4243 0.073 Uiso 1 1 calc GR . . . .
H3B H 0.1722 1.0838 0.4041 0.073 Uiso 1 1 calc GR . . . .
H3C H 0.1379 1.2759 0.3882 0.073 Uiso 1 1 calc GR . . . .
B4 B 0.2792(6) 1.0572(11) 0.3194(5) 0.049(3) Uani 1 1 d . . . . .
H4A H 0.2906 1.0501 0.2731 0.073 Uiso 1 1 calc GR . . . .
H4B H 0.2636 0.9446 0.3330 0.073 Uiso 1 1 calc GR . . . .
H4C H 0.3348 1.0990 0.3573 0.073 Uiso 1 1 calc GR . . . .
B6 B 0.5990(5) 0.8467(9) 0.4777(4) 0.032(2) Uani 1 1 d . . . . .
H6A H 0.6531 0.7988 0.4690 0.048 Uiso 1 1 calc GR . . . .
H6B H 0.6004 0.8158 0.5267 0.048 Uiso 1 1 calc GR . . . .
H6C H 0.5999 0.9704 0.4736 0.048 Uiso 1 1 calc GR . . . .
B5 B 0.4206(5) 0.8514(9) 0.4296(5) 0.035(2) Uani 1 1 d . . . . .
H5A H 0.4257 0.9751 0.4326 0.052 Uiso 1 1 calc GR . . . .
H5B H 0.4132 0.8071 0.4742 0.052 Uiso 1 1 calc GR . . . .
H5C H 0.3668 0.8197 0.3877 0.052 Uiso 1 1 calc GR . . . .
C43 C 0.4325(5) 0.3780(7) 0.3967(4) 0.0450(9) Uani 1 1 d D . . . .
H43 H 0.3848 0.3333 0.3857 0.054 Uiso 1 1 calc R . . . .
C46 C 0.5708(4) 0.5109(7) 0.4323(4) 0.0450(9) Uani 1 1 d D . . . .
H46 H 0.6184 0.5558 0.4451 0.054 Uiso 1 1 calc R . . . .
C45 C 0.5671(4) 0.3681(7) 0.4273(4) 0.0450(9) Uani 1 1 d D . . . .
H45 H 0.6122 0.3152 0.4373 0.054 Uiso 1 1 calc R . . . .
C44 C 0.4970(4) 0.3019(8) 0.4077(4) 0.0450(9) Uani 1 1 d D . . . .
H44 H 0.4942 0.2044 0.4021 0.054 Uiso 1 1 calc R . . . .
C42 C 0.4371(4) 0.5204(7) 0.4018(4) 0.0450(9) Uani 1 1 d D . . . .
H42 H 0.3921 0.5730 0.3934 0.054 Uiso 1 1 calc R . . . .
C41 C 0.5058(4) 0.5879(8) 0.4187(4) 0.0450(9) Uani 1 1 d D . . . .
Nd1 Nd 0.30345(2) 0.98777(4) 0.44161(2) 0.03560(16) Uani 1 1 d . . . . .
P1 P 0.18994(13) 0.7703(2) 0.50045(16) 0.0653(9) Uani 1 1 d . . . . .
P2 P 0.50944(10) 0.7756(2) 0.42054(9) 0.0291(5) Uani 1 1 d D . . . .
P3 P 0.19590(13) 1.1835(2) 0.31136(12) 0.0502(7) Uani 1 1 d D . . . .
C11 C 0.2111(11) 0.6132(18) 0.5310(8) 0.0507(17) Uani 0.516(8) 1 d D . P A 1
C12 C 0.2057(10) 0.4842(15) 0.5041(9) 0.0507(17) Uani 0.516(8) 1 d D . P A 1
H12 H 0.1917 0.4787 0.4621 0.061 Uiso 0.516(8) 1 calc R . P A 1
C13 C 0.2204(10) 0.3641(17) 0.5374(7) 0.0507(17) Uani 0.516(8) 1 d D . P A 1
H13 H 0.2141 0.2771 0.5178 0.061 Uiso 0.516(8) 1 calc R . P A 1
C14 C 0.2444(14) 0.369(2) 0.5993(7) 0.0507(17) Uani 0.516(8) 1 d D . P A 1
H14 H 0.2524 0.2862 0.6220 0.061 Uiso 0.516(8) 1 calc R . P A 1
C15 C 0.2563(10) 0.4961(16) 0.6270(8) 0.0507(17) Uani 0.516(8) 1 d D . P A 1
H15 H 0.2775 0.5026 0.6690 0.061 Uiso 0.516(8) 1 calc R . P A 1
C16 C 0.2367(11) 0.6158(19) 0.5921(8) 0.0507(17) Uani 0.516(8) 1 d D . P A 1
H16 H 0.2412 0.7027 0.6116 0.061 Uiso 0.516(8) 1 calc R . P A 1
C11A C 0.2285(12) 0.6281(19) 0.5628(9) 0.0507(17) Uani 0.484(8) 1 d D . P A 2
C12A C 0.2125(10) 0.4890(16) 0.5441(9) 0.0507(17) Uani 0.484(8) 1 d D . P A 2
H12A H 0.1810 0.4704 0.5045 0.061 Uiso 0.484(8) 1 calc R . P A 2
C13A C 0.2424(14) 0.377(2) 0.5831(8) 0.0507(17) Uani 0.484(8) 1 d D . P A 2
H13A H 0.2384 0.2847 0.5688 0.061 Uiso 0.484(8) 1 calc R . P A 2
C14A C 0.2784(10) 0.4068(17) 0.6438(8) 0.0507(17) Uani 0.484(8) 1 d D . P A 2
H14A H 0.2923 0.3329 0.6716 0.061 Uiso 0.484(8) 1 calc R . P A 2
C15A C 0.2943(11) 0.5445(15) 0.6642(9) 0.0507(17) Uani 0.484(8) 1 d D . P A 2
H15A H 0.3208 0.5632 0.7049 0.061 Uiso 0.484(8) 1 calc R . P A 2
C16A C 0.2702(11) 0.652(2) 0.6232(8) 0.0507(17) Uani 0.484(8) 1 d D . P A 2
H16A H 0.2821 0.7450 0.6365 0.061 Uiso 0.484(8) 1 calc R . P A 2
C21 C 0.0956(11) 0.787(3) 0.5034(8) 0.069(2) Uani 0.539(7) 1 d D . P A 1
C22 C 0.0722(9) 0.823(2) 0.5507(9) 0.069(2) Uani 0.539(7) 1 d D . P A 1
H22 H 0.1102 0.8405 0.5879 0.083 Uiso 0.539(7) 1 calc R . P A 1
C23 C -0.0019(8) 0.836(2) 0.5476(9) 0.069(2) Uani 0.539(7) 1 d D . P A 1
H23 H -0.0145 0.8610 0.5816 0.083 Uiso 0.539(7) 1 calc R . P A 1
C24 C -0.0563(10) 0.813(2) 0.4944(8) 0.069(2) Uani 0.539(7) 1 d D . P A 1
H24 H -0.1076 0.8280 0.4904 0.083 Uiso 0.539(7) 1 calc R . P A 1
C25 C -0.0382(9) 0.768(2) 0.4454(9) 0.069(2) Uani 0.539(7) 1 d D . P A 1
H25 H -0.0765 0.7428 0.4094 0.083 Uiso 0.539(7) 1 calc R . P A 1
C26 C 0.0384(8) 0.760(2) 0.4511(9) 0.069(2) Uani 0.539(7) 1 d D . P A 1
H26 H 0.0511 0.7361 0.4171 0.083 Uiso 0.539(7) 1 calc R . P A 1
C26A C 0.0484(9) 0.892(2) 0.4322(10) 0.069(2) Uani 0.461(7) 1 d D . P A 2
H26A H 0.0761 0.9430 0.4125 0.083 Uiso 0.461(7) 1 calc R . P A 2
C22A C 0.0452(9) 0.717(2) 0.4998(11) 0.069(2) Uani 0.461(7) 1 d D . P A 2
H22A H 0.0684 0.6391 0.5233 0.083 Uiso 0.461(7) 1 calc R . P A 2
C25A C -0.0284(9) 0.916(2) 0.4159(11) 0.069(2) Uani 0.461(7) 1 d D . P A 2
H25A H -0.0546 0.9742 0.3837 0.083 Uiso 0.461(7) 1 calc R . P A 2
C23A C -0.0306(10) 0.745(2) 0.4904(11) 0.069(2) Uani 0.461(7) 1 d D . P A 2
H23A H -0.0580 0.6965 0.5111 0.083 Uiso 0.461(7) 1 calc R . P A 2
C24A C -0.0640(12) 0.848(2) 0.4494(10) 0.069(2) Uani 0.461(7) 1 d D . P A 2
H24A H -0.1146 0.8732 0.4443 0.083 Uiso 0.461(7) 1 calc R . P A 2
C21A C 0.0869(13) 0.799(3) 0.4754(11) 0.069(2) Uani 0.461(7) 1 d D . P A 2
C31 C 0.5083(11) 0.8292(18) 0.3512(8) 0.0413(12) Uani 0.494(6) 1 d D . P B 1
C32 C 0.5468(9) 0.7515(17) 0.3223(6) 0.0413(12) Uani 0.494(6) 1 d D . P B 1
H32 H 0.5712 0.6681 0.3395 0.050 Uiso 0.494(6) 1 calc R . P B 1
C33 C 0.5493(9) 0.7963(16) 0.2677(6) 0.0413(12) Uani 0.494(6) 1 d D . P B 1
H33 H 0.5706 0.7384 0.2454 0.050 Uiso 0.494(6) 1 calc R . P B 1
C34 C 0.5208(10) 0.9253(16) 0.2456(7) 0.0413(12) Uani 0.494(6) 1 d D . P B 1
H34 H 0.5283 0.9606 0.2109 0.050 Uiso 0.494(6) 1 calc R . P B 1
C35 C 0.4813(9) 1.0022(17) 0.2745(6) 0.0413(12) Uani 0.494(6) 1 d D . P B 1
H35 H 0.4586 1.0876 0.2581 0.050 Uiso 0.494(6) 1 calc R . P B 1
C36 C 0.4751(9) 0.9538(16) 0.3273(6) 0.0413(12) Uani 0.494(6) 1 d D . P B 1
H36 H 0.4481 1.0061 0.3472 0.050 Uiso 0.494(6) 1 calc R . P B 1
C31A C 0.5110(8) 0.824(2) 0.3434(7) 0.0413(12) Uani 0.506(6) 1 d D . P B 2
C32A C 0.5736(9) 0.8845(17) 0.3347(6) 0.0413(12) Uani 0.506(6) 1 d D . P B 2
H32A H 0.6182 0.8984 0.3678 0.050 Uiso 0.506(6) 1 calc R . P B 2
C33A C 0.5721(8) 0.9248(17) 0.2786(5) 0.0413(12) Uani 0.506(6) 1 d D . P B 2
H33A H 0.6159 0.9622 0.2729 0.050 Uiso 0.506(6) 1 calc R . P B 2
C1 C 0.5053(7) 0.9093(19) 0.2308(7) 0.0413(12) Uani 0.506(6) 1 d D . P B 2
H1 H 0.5022 0.9483 0.1935 0.050 Uiso 0.506(6) 1 calc R . P B 2
C35A C 0.4434(9) 0.8395(16) 0.2354(6) 0.0413(12) Uani 0.506(6) 1 d D . P B 2
H35A H 0.4005 0.8184 0.2018 0.050 Uiso 0.506(6) 1 calc R . P B 2
C36A C 0.4481(9) 0.8022(17) 0.2929(5) 0.0413(12) Uani 0.506(6) 1 d D . P B 2
H36A H 0.4055 0.7587 0.2980 0.050 Uiso 0.506(6) 1 calc R . P B 2
C51 C 0.2082(9) 1.3492(14) 0.2878(5) 0.0536(16) Uani 0.632(7) 1 d D . P C 1
C52 C 0.2287(9) 1.4619(11) 0.3257(6) 0.0536(16) Uani 0.632(7) 1 d D . P C 1
H52 H 0.2340 1.4514 0.3664 0.064 Uiso 0.632(7) 1 calc R . P C 1
C53 C 0.2416(9) 1.5897(13) 0.3046(6) 0.0536(16) Uani 0.632(7) 1 d D . P C 1
H53 H 0.2566 1.6656 0.3312 0.064 Uiso 0.632(7) 1 calc R . P C 1
C54 C 0.2328(10) 1.6083(14) 0.2454(5) 0.0536(16) Uani 0.632(7) 1 d D . P C 1
H54 H 0.2413 1.6959 0.2307 0.064 Uiso 0.632(7) 1 calc R . P C 1
C55 C 0.2113(8) 1.4950(11) 0.2082(6) 0.0536(16) Uani 0.632(7) 1 d D . P C 1
H55 H 0.2060 1.5053 0.1674 0.064 Uiso 0.632(7) 1 calc R . P C 1
C56 C 0.1972(8) 1.3672(13) 0.2282(6) 0.0536(16) Uani 0.632(7) 1 d D . P C 1
H56 H 0.1801 1.2924 0.2012 0.064 Uiso 0.632(7) 1 calc R . P C 1
C53A C 0.2790(9) 1.4850(17) 0.2167(7) 0.0536(16) Uani 0.368(7) 1 d D . P C 2
H53A H 0.3090 1.4889 0.1918 0.064 Uiso 0.368(7) 1 calc R . P C 2
C52A C 0.2645(10) 1.3585(14) 0.2384(8) 0.0536(16) Uani 0.368(7) 1 d DG . P C 2
H52A H 0.2847 1.2759 0.2283 0.064 Uiso 0.368(7) 1 calc R . P C 2
C51A C 0.2205(11) 1.3529(13) 0.2748(8) 0.0536(16) Uani 0.368(7) 1 d DG . P C 2
C56A C 0.1910(10) 1.4738(17) 0.2895(8) 0.0536(16) Uani 0.368(7) 1 d DG . P C 2
H56A H 0.1609 1.4700 0.3144 0.064 Uiso 0.368(7) 1 calc R . P C 2
C55A C 0.2054(10) 1.6004(14) 0.2678(9) 0.0536(16) Uani 0.368(7) 1 d DG . P C 2
H55A H 0.1851 1.6830 0.2779 0.064 Uiso 0.368(7) 1 calc R . P C 2
C54A C 0.2494(10) 1.6059(13) 0.2315(9) 0.0536(16) Uani 0.368(7) 1 d DG . P C 2
H54A H 0.2593 1.6924 0.2167 0.064 Uiso 0.368(7) 1 calc R . P C 2
C61 C 0.1094(8) 1.1170(16) 0.2581(7) 0.0715(18) Uani 0.789(7) 1 d D . P C 1
C62 C 0.1125(6) 1.0181(13) 0.2173(5) 0.0715(18) Uani 0.789(7) 1 d D . P C 1
H62 H 0.1600 0.9810 0.2194 0.086 Uiso 0.789(7) 1 calc R . P C 1
C63 C 0.0481(5) 0.9713(13) 0.1732(6) 0.0715(18) Uani 0.789(7) 1 d D . P C 1
H63 H 0.0520 0.9063 0.1446 0.086 Uiso 0.789(7) 1 calc R . P C 1
C64 C -0.0218(6) 1.0198(14) 0.1712(6) 0.0715(18) Uani 0.789(7) 1 d D . P C 1
H64 H -0.0661 0.9941 0.1396 0.086 Uiso 0.789(7) 1 calc R . P C 1
C65 C -0.0260(6) 1.1063(13) 0.2160(5) 0.0715(18) Uani 0.789(7) 1 d D . P C 1
H65 H -0.0741 1.1325 0.2172 0.086 Uiso 0.789(7) 1 calc R . P C 1
C66 C 0.0388(6) 1.1558(13) 0.2593(6) 0.0715(18) Uani 0.789(7) 1 d D . P C 1
H66 H 0.0348 1.2159 0.2895 0.086 Uiso 0.789(7) 1 calc R . P C 1
C61A C 0.115(4) 1.117(6) 0.250(2) 0.0715(18) Uani 0.211(7) 1 d D . P C 2
C62A C 0.094(2) 1.157(5) 0.1912(19) 0.0715(18) Uani 0.211(7) 1 d D . P C 2
H62A H 0.1247 1.2209 0.1796 0.086 Uiso 0.211(7) 1 calc R . P C 2
C63A C 0.029(2) 1.108(4) 0.148(2) 0.0715(18) Uani 0.211(7) 1 d D . P C 2
H63A H 0.0053 1.1527 0.1113 0.086 Uiso 0.211(7) 1 calc R . P C 2
C64A C 0.002(3) 0.986(5) 0.165(2) 0.0715(18) Uani 0.211(7) 1 d D . P C 2
H64A H -0.0338 0.9357 0.1337 0.086 Uiso 0.211(7) 1 calc R . P C 2
C65A C 0.022(2) 0.930(5) 0.2213(17) 0.0715(18) Uani 0.211(7) 1 d D . P C 2
H65A H -0.0018 0.8506 0.2306 0.086 Uiso 0.211(7) 1 calc R . P C 2
C66A C 0.079(2) 1.002(4) 0.263(2) 0.0715(18) Uani 0.211(7) 1 d D . P C 2
H66A H 0.0947 0.9712 0.3033 0.086 Uiso 0.211(7) 1 calc R . P C 2
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'
Nd Nd -0.1943 3.0179 '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 . . ?
P3 B3 H3A 109.5 . . ?
P3 B3 H3B 109.5 . . ?
P3 B3 H3C 109.5 . . ?
H4A B4 H4B 109.5 . . ?
H4A B4 H4C 109.5 . . ?
H4B B4 H4C 109.5 . . ?
P3 B4 H4A 109.5 . . ?
P3 B4 H4B 109.5 . . ?
P3 B4 H4C 109.5 . . ?
H6A B6 H6B 109.5 . . ?
H6A B6 H6C 109.5 . . ?
H6B B6 H6C 109.5 . . ?
P2 B6 H6A 109.5 . . ?
P2 B6 H6B 109.5 . . ?
P2 B6 H6C 109.5 . . ?
H5A B5 H5B 109.5 . . ?
H5A B5 H5C 109.5 . . ?
H5B B5 H5C 109.5 . . ?
P2 B5 H5A 109.5 . . ?
P2 B5 H5B 109.5 . . ?
P2 B5 H5C 109.5 . . ?
C44 C43 H43 120.2 . . ?
C44 C43 C42 119.6(8) . . ?
C42 C43 H43 120.2 . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
C41 C46 C45 120.3(8) . . ?
C46 C45 H45 120.0 . . ?
C46 C45 C44 120.0(8) . . ?
C44 C45 H45 120.0 . . ?
C43 C44 C45 119.6(8) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C43 C42 H42 119.3 . . ?
C41 C42 C43 121.4(7) . . ?
C41 C42 H42 119.3 . . ?
C46 C41 C42 118.9(7) . . ?
C46 C41 P2 120.8(6) . . ?
C42 C41 P2 120.2(6) . . ?
B1 P1 B2 106.5(5) . . ?
B1 P1 C11A 117.0(7) . . ?
B2 P1 C11A 101.4(6) . . ?
C11 P1 B1 100.4(7) . . ?
C11 P1 B2 120.6(7) . . ?
C11 P1 C21 98.9(10) . . ?
C21 P1 B1 122.9(7) . . ?
C21 P1 B2 108.4(8) . . ?
C21A P1 B1 103.5(9) . . ?
C21A P1 B2 113.1(10) . . ?
C21A P1 C11A 115.4(9) . . ?
B6 P2 C31A 107.8(5) . . ?
B5 P2 B6 112.3(4) . . ?
B5 P2 C31A 108.3(6) . . ?
C41 P2 B6 113.3(4) . . ?
C41 P2 B5 111.0(4) . . ?
C41 P2 C31A 103.6(7) . . ?
C31 P2 B6 107.5(8) . . ?
C31 P2 B5 105.4(6) . . ?
C31 P2 C41 106.8(7) . . ?
B3 P3 B4 105.7(5) . . ?
B3 P3 C51A 118.9(6) . . ?
B4 P3 C51A 105.2(6) . . ?
C51 P3 B3 108.7(5) . . ?
C51 P3 B4 114.8(7) . . ?
C51 P3 C61 106.5(7) . . ?
C61 P3 B3 110.6(6) . . ?
C61 P3 B4 110.5(5) . . ?
C61A P3 B3 118.2(16) . . ?
C61A P3 B4 106(2) . . ?
C61A P3 C51A 101.2(15) . . ?
C12 C11 P1 129.9(13) . . ?
C16 C11 P1 113.2(12) . . ?
C16 C11 C12 116.9(16) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(16) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(18) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.8(18) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 118.9(17) . . ?
C16 C15 H15 120.5 . . ?
C11 C16 C15 123.0(17) . . ?
C11 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C12A C11A P1 115.9(13) . . ?
C16A C11A P1 126.3(12) . . ?
C16A C11A C12A 117.8(18) . . ?
C11A C12A H12A 119.3 . . ?
C13A C12A C11A 121.4(18) . . ?
C13A C12A H12A 119.3 . . ?
C12A C13A H13A 121.0 . . ?
C14A C13A C12A 118.0(19) . . ?
C14A C13A H13A 121.0 . . ?
C13A C14A H14A 119.3 . . ?
C13A C14A C15A 121.3(18) . . ?
C15A C14A H14A 119.3 . . ?
C14A C15A H15A 120.7 . . ?
C16A C15A C14A 118.7(18) . . ?
C16A C15A H15A 120.7 . . ?
C11A C16A H16A 119.0 . . ?
C15A C16A C11A 122.0(18) . . ?
C15A C16A H16A 119.0 . . ?
C22 C21 P1 129.6(13) . . ?
C26 C21 P1 115.4(13) . . ?
C26 C21 C22 115.0(18) . . ?
C21 C22 H22 117.6 . . ?
C23 C22 C21 124.9(18) . . ?
C23 C22 H22 117.6 . . ?
C22 C23 H23 121.1 . . ?
C24 C23 C22 117.8(18) . . ?
C24 C23 H23 121.1 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(18) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 121.0 . . ?
C24 C25 C26 118.0(18) . . ?
C26 C25 H25 121.0 . . ?
C21 C26 C25 122.9(19) . . ?
C21 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C25A C26A H26A 118.1 . . ?
C21A C26A H26A 118.1 . . ?
C21A C26A C25A 124(2) . . ?
C23A C22A H22A 119.5 . . ?
C21A C22A H22A 119.5 . . ?
C21A C22A C23A 121(2) . . ?
C26A C25A H25A 122.3 . . ?
C24A C25A C26A 115(2) . . ?
C24A C25A H25A 122.3 . . ?
C22A C23A H23A 121.6 . . ?
C24A C23A C22A 117(2) . . ?
C24A C23A H23A 121.6 . . ?
C25A C24A C23A 124(2) . . ?
C25A C24A H24A 118.0 . . ?
C23A C24A H24A 118.0 . . ?
C26A C21A P1 124.9(14) . . ?
C26A C21A C22A 118(2) . . ?
C22A C21A P1 117.4(14) . . ?
C32 C31 P2 118.5(11) . . ?
C32 C31 C36 120.4(17) . . ?
C36 C31 P2 120.8(11) . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.3(16) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(16) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(16) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(16) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 120.2(16) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C32A C31A P2 122.4(11) . . ?
C32A C31A C36A 116.7(16) . . ?
C36A C31A P2 120.9(11) . . ?
C31A C32A H32A 119.3 . . ?
C33A C32A C31A 121.3(15) . . ?
C33A C32A H32A 119.3 . . ?
C32A C33A H33A 120.6 . . ?
C32A C33A C1 118.8(15) . . ?
C1 C33A H33A 120.6 . . ?
C33A C1 H1 118.7 . . ?
C35A C1 C33A 122.6(15) . . ?
C35A C1 H1 118.7 . . ?
C1 C35A H35A 122.3 . . ?
C1 C35A C36A 115.4(15) . . ?
C36A C35A H35A 122.3 . . ?
C31A C36A H36A 117.7 . . ?
C35A C36A C31A 124.6(15) . . ?
C35A C36A H36A 117.7 . . ?
C52 C51 P3 123.4(9) . . ?
C56 C51 P3 117.4(9) . . ?
C56 C51 C52 119.2(13) . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.5(13) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 120.9(13) . . ?
C54 C53 H53 119.5 . . ?
C53 C54 H54 121.2 . . ?
C53 C54 C55 117.6(13) . . ?
C55 C54 H54 121.2 . . ?
C54 C55 H55 118.9 . . ?
C56 C55 C54 122.3(13) . . ?
C56 C55 H55 118.9 . . ?
C51 C56 C55 119.4(13) . . ?
C51 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C52A C53A H53A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C52A C51A P3 125.8(9) . . ?
C56A C51A P3 114.2(9) . . ?
C56A C51A C52A 120.0 . . ?
C51A C56A H56A 120.0 . . ?
C51A C56A C55A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C62 C61 P3 120.1(10) . . ?
C62 C61 C66 117.9(14) . . ?
C66 C61 P3 121.9(9) . . ?
C61 C62 H62 119.0 . . ?
C61 C62 C63 121.9(13) . . ?
C63 C62 H62 119.0 . . ?
C62 C63 H63 120.2 . . ?
C64 C63 C62 119.7(12) . . ?
C64 C63 H63 120.2 . . ?
C63 C64 H64 120.7 . . ?
C65 C64 C63 118.7(11) . . ?
C65 C64 H64 120.7 . . ?
C64 C65 H65 119.3 . . ?
C64 C65 C66 121.3(12) . . ?
C66 C65 H65 119.3 . . ?
C61 C66 C65 119.8(13) . . ?
C61 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C62A C61A P3 126(3) . . ?
C66A C61A P3 116(3) . . ?
C66A C61A C62A 117(5) . . ?
C61A C62A H62A 118.7 . . ?
C63A C62A C61A 123(5) . . ?
C63A C62A H62A 118.7 . . ?
C62A C63A H63A 123.3 . . ?
C64A C63A C62A 113(4) . . ?
C64A C63A H63A 123.3 . . ?
C63A C64A H64A 116.5 . . ?
C63A C64A C65A 127(5) . . ?
C65A C64A H64A 116.5 . . ?
C64A C65A H65A 123.3 . . ?
C64A C65A C66A 113(5) . . ?
C66A C65A H65A 123.3 . . ?
C61A C66A C65A 124(5) . . ?
C61A C66A H66A 117.9 . . ?
C65A C66A H66A 117.9 . . ?
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 1.928(14) . ?
B2 H2A 1.2000 . ?
B2 H2B 1.2000 . ?
B2 H2C 1.2000 . ?
B2 P1 1.937(11) . ?
B3 H3A 1.2000 . ?
B3 H3B 1.2000 . ?
B3 H3C 1.2000 . ?
B3 P3 1.930(12) . ?
B4 H4A 1.2000 . ?
B4 H4B 1.2000 . ?
B4 H4C 1.2000 . ?
B4 P3 1.945(10) . ?
B6 H6A 1.2000 . ?
B6 H6B 1.2000 . ?
B6 H6C 1.2000 . ?
B6 P2 1.906(8) . ?
B5 H5A 1.2000 . ?
B5 H5B 1.2000 . ?
B5 H5C 1.2000 . ?
B5 P2 1.905(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.368(9) . ?
C43 C42 1.382(9) . ?
C46 H46 0.9500 . ?
C46 C45 1.385(9) . ?
C46 C41 1.375(9) . ?
C45 H45 0.9500 . ?
C45 C44 1.397(9) . ?
C44 H44 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.381(9) . ?
C41 P2 1.815(8) . ?
Nd1 B6 2.695(8) 3_676 ?
P1 C11 1.674(18) . ?
P1 C11A 1.98(2) . ?
P1 C21 1.81(2) . ?
P1 C21A 1.85(2) . ?
P2 C31 1.729(18) . ?
P2 C31A 1.913(17) . ?
P3 C51 1.739(14) . ?
P3 C51A 1.983(12) . ?
P3 C61 1.813(16) . ?
P3 C61A 1.83(6) . ?
C11 C12 1.390(14) . ?
C11 C16 1.375(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.397(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.400(14) . ?
C16 H16 0.9500 . ?
C11A C12A 1.417(15) . ?
C11A C16A 1.412(14) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.415(15) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.408(15) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.413(15) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.398(14) . ?
C16A H16A 0.9500 . ?
C21 C22 1.391(15) . ?
C21 C26 1.372(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.356(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.403(14) . ?
C26 H26 0.9500 . ?
C26A H26A 0.9500 . ?
C26A C25A 1.383(15) . ?
C26A C21A 1.376(15) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.396(15) . ?
C22A C21A 1.379(16) . ?
C25A H25A 0.9500 . ?
C25A C24A 1.370(15) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.390(15) . ?
C24A H24A 0.9500 . ?
C31 C32 1.379(8) . ?
C31 C36 1.388(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(8) . ?
C36 H36 0.9500 . ?
C31A C32A 1.391(8) . ?
C31A C36A 1.394(8) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.387(8) . ?
C33A H33A 0.9500 . ?
C33A C1 1.394(8) . ?
C1 H1 0.9500 . ?
C1 C35A 1.384(8) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.393(8) . ?
C36A H36A 0.9500 . ?
C51 C52 1.385(8) . ?
C51 C56 1.381(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.386(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.383(8) . ?
C56 H56 0.9500 . ?
C53A H53A 0.9500 . ?
C53A C52A 1.3899 . ?
C53A C54A 1.3903 . ?
C52A H52A 0.9500 . ?
C52A C51A 1.3904 . ?
C51A C56A 1.3896 . ?
C56A H56A 0.9500 . ?
C56A C55A 1.3902 . ?
C55A H55A 0.9500 . ?
C55A C54A 1.3894 . ?
C54A H54A 0.9500 . ?
C61 C62 1.381(8) . ?
C61 C66 1.392(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.382(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.381(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.392(7) . ?
C66 H66 0.9500 . ?
C61A C62A 1.391(9) . ?
C61A C66A 1.387(9) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.389(9) . ?
C63A H63A 0.9500 . ?
C63A C64A 1.387(9) . ?
C64A H64A 0.9500 . ?
C64A C65A 1.389(9) . ?
C65A H65A 0.9500 . ?
C65A C66A 1.389(9) . ?
C66A H66A 0.9500 . ?
