#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:08:47 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268752 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/79/7707955.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_7707955
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         'C48 H72 B6 Nd O3 P3'
_chemical_formula_sum            'C48 H72 B6 Nd O3 P3'
_chemical_formula_weight         999.06
_chemical_name_common            Pr(Ph-PDB)3(THF)3
_chemical_name_systematic        Nd(BH3Ph2BH3)3(THF)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             2019-09-04
_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                97.233(5)
_cell_angle_beta                 96.868(5)
_cell_angle_gamma                111.125(5)
_cell_formula_units_Z            2
_cell_length_a                   11.5469(19)
_cell_length_b                   14.970(3)
_cell_length_c                   17.592(3)
_cell_measurement_reflns_used    8654
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      2.3015
_cell_measurement_theta_min      23.25
_cell_volume                     2768.9(9)
_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 0.999
_diffrn_measured_fraction_theta_max 0.992
_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  0.0877
_diffrn_reflns_av_unetI/netI     0.1038
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37473
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.352
_diffrn_reflns_theta_min         2.061
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0728 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.8367.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_description       lath-like
_exptl_crystal_F_000             1038
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.474
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         11206
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0658
_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)+(0.0876P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7897
_reflns_number_total             11206
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01932e2.cif
_cod_data_source_block           dal1924
_cod_depositor_comments
'Adding full bibliography for 7707952--7707958.cif.'
_cod_database_code               7707955
_shelx_shelxl_version_number     2018/3
_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   0.969
_shelx_estimated_absorpt_t_min   0.832
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All B(H,H,H) groups
2. Restrained distances
 C31-C32 = C32-C33 = C33-C34 = C34-C35 = C35-C36 = C36-C31
 1.39 with sigma of 0.01
 C31A-C32A = C32A-C33A = C33A-C34A = C34A-C35A = C35A-C36A = C36A-C31A
 1.39 with sigma of 0.01
 C51-C52 = C52-C53 = C53-C54 = C54-C55 = C55-C56 = C56-C51
 1.39 with sigma of 0.01
 C51A-C52A = C52A-C53A = C53A-C54A = C54A-C55A = C55A-C56A = C56A-C51A
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C31) = Uanis(C32) = Uanis(C33) = Uanis(C34) = Uanis(C35) = Uanis(C36) =
Uanis(C31A) = Uanis(C32A) = Uanis(C33A) = Uanis(C34A) = Uanis(C35A) =
Uanis(C36A)
Uanis(C51) = Uanis(C52) = Uanis(C53) = Uanis(C54) = Uanis(C55) = Uanis(C56) =
Uanis(C51A) = Uanis(C52A) = Uanis(C53A) = Uanis(C54A) = Uanis(C55A) =
Uanis(C56A)
Uanis(O1) = Uanis(C71) = Uanis(C72) = Uanis(C73) = Uanis(C74) = Uanis(O1A) =
Uanis(C71A) = Uanis(C72A) = Uanis(C73A) = Uanis(C74A)
4. Others
 Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=
 Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C31A)=1-FVAR(1)
 Sof(C31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=
 Sof(H35)=Sof(C36)=Sof(H36)=FVAR(1)
 Sof(C51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=
 Sof(C55A)=Sof(H55A)=Sof(C56A)=Sof(H56A)=1-FVAR(2)
 Sof(C51)=Sof(C52)=Sof(H52)=Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=Sof(C55)=
 Sof(H55)=Sof(C56)=Sof(H56)=FVAR(2)
 Sof(O1A)=Sof(C71A)=Sof(H71C)=Sof(H71D)=Sof(C72A)=Sof(H72C)=Sof(H72D)=
 Sof(C73A)=Sof(H73C)=Sof(H73D)=Sof(C74A)=Sof(H74C)=Sof(H74D)=1-FVAR(3)
 Sof(O1)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(C73)=
 Sof(H73A)=Sof(H73B)=Sof(C74)=Sof(H74A)=Sof(H74B)=FVAR(3)
5.a Free rotating group:
 C32A(C33A,C34A,C35A,C36A,C31A)
5.b Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C71A(H71C,
 H71D), C72A(H72C,H72D), C73A(H73C,H73D), C74A(H74C,H74D), C81(H81A,H81B),
 C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C91(H91A,H91B), C92(H92A,H92B),
  C93(H93A,H93B), C94(H94A,H94B)
5.c 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),
  C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A), C42(H42),
 C43(H43), C44(H44), C45(H45), C46(H46), C52(H52), C53(H53), C54(H54), C55(H55),
  C56(H56), C52A(H52A), C53A(H53A), C54A(H54A), C55A(H55A), C56A(H56A),
 C62(H62), C63(H63), C64(H64), C65(H65), C66(H66)
5.d Fitted pentagon refined as free rotating group:
 O1A(C71A,C72A,C73A,C74A)
5.e Fitted hexagon refined as free rotating group:
 C51A(C52A,C53A,C54A,C55A,C56A)
5.f 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 0.5300(7) 0.5150(5) 0.6903(4) 0.0349(16) Uani 1 1 d . . . . .
H1A H 0.541676 0.439423 0.695339 0.052 Uiso 1 1 calc GR . . . .
H1B H 0.608750 0.561946 0.656751 0.052 Uiso 1 1 calc GR . . . .
H1C H 0.427039 0.498902 0.654678 0.052 Uiso 1 1 calc GR . . . .
B2 B 0.7171(7) 0.6104(6) 0.8472(4) 0.0352(17) Uani 1 1 d . . . . .
H2A H 0.730143 0.649608 0.913222 0.053 Uiso 1 1 calc GR . . . .
H2B H 0.794649 0.661977 0.815366 0.053 Uiso 1 1 calc GR . . . .
H2C H 0.730165 0.534401 0.846578 0.053 Uiso 1 1 calc GR . . . .
C11 C 0.5326(6) 0.7026(5) 0.7908(3) 0.0378(15) Uani 1 1 d . . . . .
C12 C 0.4174(8) 0.7056(5) 0.7642(5) 0.061(2) Uani 1 1 d . . . . .
H12 H 0.345268 0.646893 0.747143 0.074 Uiso 1 1 calc R . . . .
C13 C 0.4069(9) 0.7950(6) 0.7625(5) 0.080(3) Uani 1 1 d . . . . .
H13 H 0.326803 0.796726 0.744871 0.096 Uiso 1 1 calc R . . . .
C14 C 0.5088(9) 0.8796(6) 0.7854(4) 0.063(2) Uani 1 1 d . . . . .
H14 H 0.500567 0.940019 0.782333 0.076 Uiso 1 1 calc R . . . .
C15 C 0.6227(9) 0.8776(6) 0.8129(6) 0.081(3) Uani 1 1 d . . . . .
H15 H 0.694180 0.936755 0.830203 0.097 Uiso 1 1 calc R . . . .
C16 C 0.6345(8) 0.7890(6) 0.8158(6) 0.072(3) Uani 1 1 d . . . . .
H16 H 0.714291 0.788126 0.835309 0.086 Uiso 1 1 calc R . . . .
C21 C 0.4298(6) 0.5168(5) 0.8435(4) 0.0379(15) Uani 1 1 d . . . . .
C22 C 0.3397(7) 0.4275(5) 0.8072(4) 0.054(2) Uani 1 1 d . . . . .
H22 H 0.340297 0.402171 0.755038 0.064 Uiso 1 1 calc R . . . .
C23 C 0.2471(7) 0.3737(7) 0.8466(5) 0.069(3) Uani 1 1 d . . . . .
H23 H 0.184736 0.312798 0.820627 0.082 Uiso 1 1 calc R . . . .
C24 C 0.2463(7) 0.4081(7) 0.9210(5) 0.068(3) Uani 1 1 d . . . . .
H24 H 0.183251 0.371170 0.947252 0.082 Uiso 1 1 calc R . . . .
C25 C 0.3365(8) 0.4969(7) 0.9596(5) 0.066(2) Uani 1 1 d . . . . .
H25 H 0.336187 0.520714 1.012209 0.079 Uiso 1 1 calc R . . . .
C26 C 0.4278(7) 0.5508(6) 0.9203(4) 0.0538(19) Uani 1 1 d . . . . .
H26 H 0.489661 0.611853 0.946428 0.065 Uiso 1 1 calc R . . . .
P1 P 0.54996(15) 0.58684(12) 0.79281(9) 0.0328(4) Uani 1 1 d . . . . .
B3 B 0.7351(8) 0.3451(5) 0.7715(4) 0.0390(18) Uani 1 1 d . . . . .
H3A H 0.784806 0.348796 0.715173 0.059 Uiso 1 1 calc GR . . . .
H3B H 0.798132 0.413570 0.821673 0.059 Uiso 1 1 calc GR . . . .
H3C H 0.632383 0.347116 0.754486 0.059 Uiso 1 1 calc GR . . . .
B4 B 0.8775(8) 0.2186(7) 0.8490(5) 0.054(2) Uani 1 1 d . . . . .
H4A H 0.857866 0.140469 0.867004 0.081 Uiso 1 1 calc GR . . . .
H4B H 0.930054 0.281426 0.905201 0.081 Uiso 1 1 calc GR . . . .
H4C H 0.942865 0.229075 0.800078 0.081 Uiso 1 1 calc GR . . . .
B5 B 0.8819(7) 0.6740(5) 0.6465(4) 0.0361(17) Uani 1 1 d . . . . .
H5A H 0.794979 0.693489 0.663268 0.054 Uiso 1 1 calc GR . . . .
H5B H 0.938001 0.661257 0.703412 0.054 Uiso 1 1 calc GR . . . .
H5C H 0.842962 0.601266 0.597878 0.054 Uiso 1 1 calc GR . . . .
B6 B 1.1400(8) 0.7608(7) 0.5804(5) 0.055(2) Uani 1 1 d . . . . .
H6A H 1.110012 0.695927 0.525422 0.083 Uiso 1 1 calc GR . . . .
H6B H 1.193088 0.741053 0.634751 0.083 Uiso 1 1 calc GR . . . .
H6C H 1.209328 0.834774 0.564364 0.083 Uiso 1 1 calc GR . . . .
C31 C 0.6271(10) 0.1301(8) 0.7245(6) 0.0525(12) Uani 0.721(9) 1 d D . P A 1
C32 C 0.6849(11) 0.0789(7) 0.6826(5) 0.0525(12) Uani 0.721(9) 1 d D . P A 1
H32 H 0.771870 0.092113 0.698773 0.063 Uiso 0.721(9) 1 calc R . P A 1
C33 C 0.6170(9) 0.0083(7) 0.6172(5) 0.0525(12) Uani 0.721(9) 1 d D . P A 1
H33 H 0.656971 -0.027009 0.589033 0.063 Uiso 0.721(9) 1 calc R . P A 1
C34 C 0.4898(9) -0.0100(7) 0.5935(6) 0.0525(12) Uani 0.721(9) 1 d D . P A 1
H34 H 0.443098 -0.058063 0.548829 0.063 Uiso 0.721(9) 1 calc R . P A 1
C35 C 0.4307(11) 0.0410(7) 0.6342(5) 0.0525(12) Uani 0.721(9) 1 d D . P A 1
H35 H 0.343834 0.027925 0.617828 0.063 Uiso 0.721(9) 1 calc R . P A 1
C36 C 0.5000(10) 0.1120(7) 0.6998(6) 0.0525(12) Uani 0.721(9) 1 d D . P A 1
H36 H 0.460463 0.148047 0.727499 0.063 Uiso 0.721(9) 1 calc R . P A 1
C32A C 0.7386(15) 0.1126(15) 0.6813(11) 0.0525(12) Uani 0.279(9) 1 d D . P A 2
H32A H 0.826603 0.144898 0.700561 0.063 Uiso 0.279(9) 1 calc R . P A 2
C33A C 0.6958(18) 0.0432(14) 0.6132(10) 0.0525(12) Uani 0.279(9) 1 d DG . P A 2
H33A H 0.754513 0.028052 0.585899 0.063 Uiso 0.279(9) 1 calc R . P A 2
C34A C 0.567(2) -0.0038(12) 0.5850(9) 0.0525(12) Uani 0.279(9) 1 d DG . P A 2
H34A H 0.537823 -0.051135 0.538434 0.063 Uiso 0.279(9) 1 calc R . P A 2
C35A C 0.4812(15) 0.0182(14) 0.6250(11) 0.0525(12) Uani 0.279(9) 1 d DG . P A 2
H35A H 0.393255 -0.014050 0.605771 0.063 Uiso 0.279(9) 1 calc R . P A 2
C36A C 0.5240(18) 0.0875(15) 0.6931(12) 0.0525(12) Uani 0.279(9) 1 d DG . P A 2
H36A H 0.465324 0.102673 0.720383 0.063 Uiso 0.279(9) 1 calc R . P A 2
C31A C 0.653(2) 0.1347(13) 0.7213(10) 0.0525(12) Uani 0.279(9) 1 d DG . P A 2
C41 C 0.6087(6) 0.2076(4) 0.8769(4) 0.0406(16) Uani 1 1 d . . . . .
C42 C 0.5226(8) 0.2514(5) 0.8776(4) 0.056(2) Uani 1 1 d . . . . .
H42 H 0.521588 0.295229 0.843166 0.067 Uiso 1 1 calc R . . . .
C43 C 0.4356(8) 0.2316(6) 0.9293(5) 0.070(2) Uani 1 1 d . . . . .
H43 H 0.374762 0.260648 0.929111 0.084 Uiso 1 1 calc R . . . .
C44 C 0.4404(10) 0.1702(7) 0.9793(5) 0.082(3) Uani 1 1 d . . . . .
H44 H 0.382205 0.156882 1.014217 0.098 Uiso 1 1 calc R . . . .
C45 C 0.5258(11) 0.1273(6) 0.9808(5) 0.080(3) Uani 1 1 d . . . . .
H45 H 0.527880 0.085667 1.017002 0.096 Uiso 1 1 calc R . . . .
C46 C 0.6103(8) 0.1445(5) 0.9293(4) 0.059(2) Uani 1 1 d . . . . .
H46 H 0.669148 0.113627 0.929542 0.071 Uiso 1 1 calc R . . . .
C51 C 0.8981(9) 0.7970(7) 0.5197(6) 0.0473(11) Uani 0.753(8) 1 d D . P B 1
C52 C 0.9594(9) 0.8671(6) 0.4781(5) 0.0473(11) Uani 0.753(8) 1 d D . P B 1
H52 H 1.045738 0.907462 0.496560 0.057 Uiso 0.753(8) 1 calc R . P B 1
C53 C 0.8985(8) 0.8796(7) 0.4109(5) 0.0473(11) Uani 0.753(8) 1 d D . P B 1
H53 H 0.941954 0.928986 0.383868 0.057 Uiso 0.753(8) 1 calc R . P B 1
C54 C 0.7736(8) 0.8202(6) 0.3826(5) 0.0473(11) Uani 0.753(8) 1 d D . P B 1
H54 H 0.730933 0.828395 0.335980 0.057 Uiso 0.753(8) 1 calc R . P B 1
C55 C 0.7108(9) 0.7485(7) 0.4227(5) 0.0473(11) Uani 0.753(8) 1 d D . P B 1
H55 H 0.624966 0.707637 0.403481 0.057 Uiso 0.753(8) 1 calc R . P B 1
C56 C 0.7728(8) 0.7362(7) 0.4906(5) 0.0473(11) Uani 0.753(8) 1 d D . P B 1
H56 H 0.729753 0.686332 0.517310 0.057 Uiso 0.753(8) 1 calc R . P B 1
C51A C 0.9360(19) 0.8107(17) 0.5279(11) 0.0473(11) Uani 0.247(8) 1 d D . P B 2
C52A C 1.0247(14) 0.8693(16) 0.4899(11) 0.0473(11) Uani 0.247(8) 1 d DG . P B 2
H52A H 1.112201 0.890085 0.510053 0.057 Uiso 0.247(8) 1 calc R . P B 2
C53A C 0.9855(17) 0.8976(14) 0.4223(11) 0.0473(11) Uani 0.247(8) 1 d DG . P B 2
H53A H 1.046153 0.937632 0.396332 0.057 Uiso 0.247(8) 1 calc R . P B 2
C54A C 0.8576(19) 0.8672(17) 0.3928(9) 0.0473(11) Uani 0.247(8) 1 d DG . P B 2
H54A H 0.830736 0.886459 0.346667 0.057 Uiso 0.247(8) 1 calc R . P B 2
C55A C 0.7688(14) 0.8085(17) 0.4309(11) 0.0473(11) Uani 0.247(8) 1 d DG . P B 2
H55A H 0.681366 0.787740 0.410723 0.057 Uiso 0.247(8) 1 calc R . P B 2
C56A C 0.8081(17) 0.7803(15) 0.4984(11) 0.0473(11) Uani 0.247(8) 1 d DG . P B 2
H56A H 0.747412 0.740192 0.524445 0.057 Uiso 0.247(8) 1 calc R . P B 2
C61 C 1.0312(7) 0.8848(4) 0.6821(4) 0.0411(16) Uani 1 1 d . . . . .
C62 C 1.1549(8) 0.9352(5) 0.7200(4) 0.0524(19) Uani 1 1 d . . . . .
H62 H 1.218842 0.913861 0.705988 0.063 Uiso 1 1 calc R . . . .
C63 C 1.1869(9) 1.0164(6) 0.7782(5) 0.068(2) Uani 1 1 d . . . . .
H63 H 1.271802 1.050319 0.804074 0.082 Uiso 1 1 calc R . . . .
C64 C 1.0930(10) 1.0468(6) 0.7978(5) 0.072(3) Uani 1 1 d . . . . .
H64 H 1.113963 1.102156 0.837445 0.086 Uiso 1 1 calc R . . . .
C65 C 0.9698(9) 0.9985(6) 0.7609(5) 0.064(2) Uani 1 1 d . . . . .
H65 H 0.906204 1.020364 0.774746 0.077 Uiso 1 1 calc R . . . .
C66 C 0.9396(8) 0.9177(5) 0.7035(4) 0.0527(19) Uani 1 1 d . . . . .
H66 H 0.854360 0.883898 0.678105 0.063 Uiso 1 1 calc R . . . .
O1 O 0.9772(10) 0.5815(8) 0.8232(6) 0.0542(11) Uani 0.670(8) 1 d . . P C 1
C71 C 1.0985(10) 0.6606(9) 0.8191(6) 0.0542(11) Uani 0.670(8) 1 d . . P C 1
H71A H 1.090381 0.724632 0.824564 0.065 Uiso 0.670(8) 1 calc R . P C 1
H71B H 1.126568 0.648042 0.769200 0.065 Uiso 0.670(8) 1 calc R . P C 1
C72 C 1.1910(10) 0.6571(9) 0.8884(6) 0.0542(11) Uani 0.670(8) 1 d . . P C 1
H72A H 1.237720 0.616583 0.871235 0.065 Uiso 0.670(8) 1 calc R . P C 1
H72B H 1.252502 0.723521 0.911839 0.065 Uiso 0.670(8) 1 calc R . P C 1
C73 C 1.1157(11) 0.6155(9) 0.9432(6) 0.0542(11) Uani 0.670(8) 1 d . . P C 1
H73A H 1.115295 0.667732 0.983696 0.065 Uiso 0.670(8) 1 calc R . P C 1
H73B H 1.150872 0.573468 0.969045 0.065 Uiso 0.670(8) 1 calc R . P C 1
C74 C 0.9885(11) 0.5586(10) 0.9021(7) 0.0542(11) Uani 0.670(8) 1 d . . P C 1
H74A H 0.927036 0.574560 0.930078 0.065 Uiso 0.670(8) 1 calc R . P C 1
H74B H 0.970652 0.488271 0.898996 0.065 Uiso 0.670(8) 1 calc R . P C 1
O1A O 0.9857(18) 0.5965(13) 0.8294(11) 0.0542(11) Uani 0.330(8) 1 d . . P C 2
C71A C 1.0560(17) 0.6967(13) 0.8312(8) 0.0542(11) Uani 0.330(8) 1 d G . P C 2
H71C H 1.098362 0.704852 0.785357 0.065 Uiso 0.330(8) 1 calc R . P C 2
H71D H 0.999138 0.732901 0.829842 0.065 Uiso 0.330(8) 1 calc R . P C 2
C72A C 1.1470(15) 0.7331(11) 0.9009(9) 0.0542(11) Uani 0.330(8) 1 d G . P C 2
H72C H 1.233073 0.758629 0.888456 0.065 Uiso 0.330(8) 1 calc R . P C 2
H72D H 1.133850 0.786678 0.932942 0.065 Uiso 0.330(8) 1 calc R . P C 2
C73A C 1.1330(17) 0.6553(13) 0.9422(9) 0.0542(11) Uani 0.330(8) 1 d G . P C 2
H73C H 1.113144 0.671618 0.994086 0.065 Uiso 0.330(8) 1 calc R . P C 2
H73D H 1.212368 0.643569 0.949601 0.065 Uiso 0.330(8) 1 calc R . P C 2
C74A C 1.0333(18) 0.5709(11) 0.8980(12) 0.0542(11) Uani 0.330(8) 1 d G . P C 2
H74C H 1.064859 0.518680 0.884290 0.065 Uiso 0.330(8) 1 calc R . P C 2
H74D H 0.965635 0.546729 0.928776 0.065 Uiso 0.330(8) 1 calc R . P C 2
C81 C 1.0045(7) 0.4875(5) 0.5971(3) 0.0400(16) Uani 1 1 d . . . . .
H81A H 1.040899 0.556869 0.592056 0.048 Uiso 1 1 calc R . . . .
H81B H 0.930811 0.452809 0.554812 0.048 Uiso 1 1 calc R . . . .
C82 C 1.1011(7) 0.4427(5) 0.5929(4) 0.0493(18) Uani 1 1 d . . . . .
H82A H 1.187630 0.492806 0.609476 0.059 Uiso 1 1 calc R . . . .
H82B H 1.092986 0.408461 0.539444 0.059 Uiso 1 1 calc R . . . .
C83 C 1.0714(7) 0.3716(5) 0.6490(4) 0.0472(18) Uani 1 1 d . . . . .
H83A H 0.997915 0.310902 0.625676 0.057 Uiso 1 1 calc R . . . .
H83B H 1.144804 0.355346 0.666824 0.057 Uiso 1 1 calc R . . . .
C84 C 1.0418(7) 0.4318(5) 0.7142(4) 0.0470(18) Uani 1 1 d . . . . .
H84A H 0.992696 0.389845 0.747760 0.056 Uiso 1 1 calc R . . . .
H84B H 1.120154 0.481157 0.746725 0.056 Uiso 1 1 calc R . . . .
C91 C 0.6210(7) 0.4316(5) 0.5243(4) 0.0464(18) Uani 1 1 d . . . . .
H91A H 0.673175 0.496518 0.514626 0.056 Uiso 1 1 calc R . . . .
H91B H 0.539517 0.432681 0.535570 0.056 Uiso 1 1 calc R . . . .
C92 C 0.6003(11) 0.3541(6) 0.4554(5) 0.087(3) Uani 1 1 d . . . . .
H92A H 0.525815 0.346270 0.416928 0.104 Uiso 1 1 calc R . . . .
H92B H 0.675140 0.369692 0.429794 0.104 Uiso 1 1 calc R . . . .
C93 C 0.5790(7) 0.2648(5) 0.4895(4) 0.056(2) Uani 1 1 d . . . . .
H93A H 0.604043 0.217920 0.457456 0.068 Uiso 1 1 calc R . . . .
H93B H 0.489356 0.232832 0.494080 0.068 Uiso 1 1 calc R . . . .
C94 C 0.6618(7) 0.3022(4) 0.5681(4) 0.0436(17) Uani 1 1 d . . . . .
H94A H 0.619362 0.266689 0.607125 0.052 Uiso 1 1 calc R . . . .
H94B H 0.742191 0.292790 0.566689 0.052 Uiso 1 1 calc R . . . .
Nd1 Nd 0.78948(3) 0.51292(2) 0.71843(2) 0.02771(12) Uani 1 1 d . . . . .
O2 O 0.9670(4) 0.4783(3) 0.6735(2) 0.0338(10) Uani 1 1 d . . . . .
O3 O 0.6860(4) 0.4056(3) 0.5884(2) 0.0323(9) Uani 1 1 d . . . . .
P2 P 0.71914(17) 0.22660(11) 0.80841(9) 0.0364(4) Uani 1 1 d . . . . .
P3 P 0.99192(16) 0.77799(11) 0.60704(9) 0.0334(4) 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'
Nd Nd -0.1943 3.0179 '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
C12 C11 P1 120.8(5) . . ?
C16 C11 C12 118.5(7) . . ?
C16 C11 P1 120.7(6) . . ?
C11 C12 C13 119.7(7) . . ?
C14 C13 C12 121.2(8) . . ?
C13 C14 C15 119.6(7) . . ?
C14 C15 C16 119.8(8) . . ?
C11 C16 C15 121.1(8) . . ?
C22 C21 C26 118.2(6) . . ?
C22 C21 P1 120.8(6) . . ?
C26 C21 P1 120.9(5) . . ?
C21 C22 C23 120.6(8) . . ?
C24 C23 C22 120.3(8) . . ?
C23 C24 C25 120.5(7) . . ?
C24 C25 C26 119.2(8) . . ?
C21 C26 C25 121.1(8) . . ?
B1 P1 B2 107.5(3) . . ?
C11 P1 B1 112.6(3) . . ?
C11 P1 B2 109.3(3) . . ?
C21 P1 B1 109.7(3) . . ?
C21 P1 B2 110.8(3) . . ?
C21 P1 C11 107.0(3) . . ?
C32 C31 C36 119.5(9) . . ?
C32 C31 P2 120.4(7) . . ?
C36 C31 P2 120.0(7) . . ?
C31 C32 C33 120.8(10) . . ?
C32 C33 C34 119.3(10) . . ?
C35 C34 C33 120.8(10) . . ?
C34 C35 C36 119.4(10) . . ?
C31 C36 C35 120.3(9) . . ?
C31A C32A C33A 120.0 . . ?
C34A C33A C32A 119.9 . . ?
C35A C34A C33A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C32A C31A C36A 120.0 . . ?
C32A C31A P2 116.1(12) . . ?
C36A C31A P2 123.9(12) . . ?
C42 C41 C46 118.9(7) . . ?
C42 C41 P2 122.2(5) . . ?
C46 C41 P2 118.8(6) . . ?
C41 C42 C43 120.4(7) . . ?
C44 C43 C42 118.8(8) . . ?
C45 C44 C43 122.0(9) . . ?
C44 C45 C46 119.8(8) . . ?
C45 C46 C41 120.0(8) . . ?
C52 C51 C56 118.6(8) . . ?
C52 C51 P3 118.8(6) . . ?
C56 C51 P3 122.2(6) . . ?
C53 C52 C51 121.5(8) . . ?
C52 C53 C54 119.8(8) . . ?
C53 C54 C55 119.6(8) . . ?
C56 C55 C54 120.4(8) . . ?
C55 C56 C51 120.0(8) . . ?
C52A C51A C56A 120.0 . . ?
C52A C51A P3 116.6(12) . . ?
C56A C51A P3 123.4(12) . . ?
C53A C52A C51A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C55A C54A C53A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C62 C61 C66 118.3(6) . . ?
C62 C61 P3 120.1(5) . . ?
C66 C61 P3 121.6(6) . . ?
C61 C62 C63 121.1(8) . . ?
C64 C63 C62 118.8(9) . . ?
C65 C64 C63 121.3(8) . . ?
C64 C65 C66 119.2(8) . . ?
C65 C66 C61 121.3(8) . . ?
C71 O1 Nd1 125.1(7) . . ?
C74 O1 C71 107.2(8) . . ?
C74 O1 Nd1 127.6(8) . . ?
O1 C71 C72 103.6(9) . . ?
C73 C72 C71 106.1(9) . . ?
C72 C73 C74 108.4(9) . . ?
C73 C74 O1 108.4(9) . . ?
C71A O1A Nd1 115.8(9) . . ?
C74A O1A C71A 108.0 . . ?
C74A O1A Nd1 135.4(9) . . ?
C72A C71A O1A 108.0 . . ?
C73A C72A C71A 108.0 . . ?
C72A C73A C74A 108.0 . . ?
O1A C74A C73A 108.0 . . ?
O2 C81 C82 106.1(5) . . ?
C81 C82 C83 103.8(5) . . ?
C84 C83 C82 100.0(5) . . ?
O2 C84 C83 104.0(5) . . ?
O3 C91 C92 105.1(6) . . ?
C93 C92 C91 103.8(6) . . ?
C92 C93 C94 103.5(6) . . ?
O3 C94 C93 107.5(5) . . ?
O1 Nd1 O2 70.2(3) . . ?
O1 Nd1 O3 147.6(3) . . ?
O2 Nd1 O1A 72.5(6) . . ?
O2 Nd1 O3 77.98(13) . . ?
O3 Nd1 O1A 150.4(6) . . ?
C81 O2 Nd1 126.3(4) . . ?
C84 O2 C81 107.5(5) . . ?
C84 O2 Nd1 125.7(3) . . ?
C91 O3 C94 107.6(4) . . ?
C91 O3 Nd1 125.3(3) . . ?
C94 O3 Nd1 126.4(3) . . ?
B3 P2 B4 114.6(4) . . ?
C31 P2 B3 104.2(5) . . ?
C31 P2 B4 113.2(5) . . ?
C31A P2 B3 103.4(8) . . ?
C31A P2 B4 105.9(8) . . ?
C31A P2 C41 110.5(7) . . ?
C41 P2 B3 108.4(3) . . ?
C41 P2 B4 113.6(3) . . ?
C41 P2 C31 101.9(4) . . ?
B5 P3 B6 115.1(4) . . ?
C51 P3 B5 107.6(3) . . ?
C51 P3 B6 110.4(4) . . ?
C51A P3 B5 118.8(7) . . ?
C51A P3 B6 102.7(9) . . ?
C51A P3 C61 102.9(9) . . ?
C61 P3 B5 104.8(3) . . ?
C61 P3 B6 112.0(4) . . ?
C61 P3 C51 106.5(4) . . ?
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 P1 1.923(7) . ?
B2 P1 1.935(7) . ?
C11 C12 1.375(10) . ?
C11 C16 1.373(10) . ?
C11 P1 1.820(6) . ?
C12 C13 1.389(10) . ?
C13 C14 1.355(11) . ?
C14 C15 1.359(12) . ?
C15 C16 1.387(11) . ?
C21 C22 1.379(10) . ?
C21 C26 1.387(10) . ?
C21 P1 1.818(6) . ?
C22 C23 1.402(10) . ?
C23 C24 1.349(12) . ?
C24 C25 1.384(12) . ?
C25 C26 1.394(10) . ?
B3 P2 1.921(7) . ?
B4 P2 1.932(9) . ?
B5 P3 1.891(7) . ?
B6 P3 1.920(9) . ?
C31 C32 1.386(8) . ?
C31 C36 1.395(8) . ?
C31 P2 1.837(10) . ?
C32 C33 1.392(8) . ?
C33 C34 1.393(8) . ?
C34 C35 1.385(8) . ?
C35 C36 1.399(8) . ?
C32A C33A 1.3910 . ?
C32A C31A 1.3900 . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3898 . ?
C35A C36A 1.3898 . ?
C36A C31A 1.3901 . ?
C31A P2 1.805(13) . ?
C41 C42 1.375(10) . ?
C41 C46 1.403(9) . ?
C41 P2 1.831(7) . ?
C42 C43 1.412(11) . ?
C43 C44 1.361(12) . ?
C44 C45 1.356(13) . ?
C45 C46 1.388(12) . ?
C51 C52 1.386(8) . ?
C51 C56 1.393(8) . ?
C51 P3 1.884(9) . ?
C52 C53 1.371(8) . ?
C53 C54 1.382(8) . ?
C54 C55 1.388(8) . ?
C55 C56 1.384(8) . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C51A P3 1.666(12) . ?
C52A C53A 1.3900 . ?
C53A C54A 1.3900 . ?
C54A C55A 1.3900 . ?
C55A C56A 1.3900 . ?
C61 C62 1.386(10) . ?
C61 C66 1.387(10) . ?
C61 P3 1.820(7) . ?
C62 C63 1.391(10) . ?
C63 C64 1.380(13) . ?
C64 C65 1.373(12) . ?
C65 C66 1.382(10) . ?
O1 C71 1.490(15) . ?
O1 C74 1.473(12) . ?
O1 Nd1 2.473(9) . ?
C71 C72 1.541(13) . ?
C72 C73 1.427(16) . ?
C73 C74 1.447(14) . ?
O1A C71A 1.4200 . ?
O1A C74A 1.4200 . ?
O1A Nd1 2.607(12) . ?
C71A C72A 1.4200 . ?
C72A C73A 1.4200 . ?
C73A C74A 1.4200 . ?
C81 C82 1.498(9) . ?
C81 O2 1.469(7) . ?
C82 C83 1.518(9) . ?
C83 C84 1.518(9) . ?
C84 O2 1.467(7) . ?
C91 C92 1.499(11) . ?
C91 O3 1.452(7) . ?
C92 C93 1.484(10) . ?
C93 C94 1.497(9) . ?
C94 O3 1.458(7) . ?
Nd1 O2 2.479(4) . ?
Nd1 O3 2.506(4) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 222.7 48.0 ?
2 0.344 0.206 0.360 16.2 0.0 ?
3 0.656 0.794 0.640 16.2 0.0 ?
