#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:43:04 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252768 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/42/7704219.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_7704219
loop_
_publ_author_name
'Liu, Jingjing'
'Nodaraki, Lydia E.'
'Cobb, Philip J.'
'Giansiracusa, Marcus J.'
'Ortu, Fabrizio'
'Tuna, Floriana'
'Mills, David P.'
_publ_section_title
;
 Synthesis and characterisation of light lanthanide bis-phospholyl
 borohydride complexes.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6504
_journal_page_last               6511
_journal_paper_doi               10.1039/d0dt01241f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C48 H88 B2 Nd2 P4'
_chemical_formula_sum            'C48 H88 B2 Nd2 P4'
_chemical_formula_weight         1099.16
_chemical_name_systematic        '[Nd(Htp)2(BH4)]2'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-11-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-23 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.734(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.3618(13)
_cell_length_b                   12.8239(19)
_cell_length_c                   20.685(3)
_cell_measurement_reflns_used    1390
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.9780
_cell_measurement_theta_min      3.3570
_cell_volume                     5389.8(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.7b (Rigaku OD, 2018)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  50.00   1.00   30.00    --  -18.77  57.00 120.00   90
  2  ω    -51.00  52.00   1.00   30.00    --   20.02 -77.00-120.00  103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0109512000
_diffrn_orient_matrix_UB_12      -0.0467736000
_diffrn_orient_matrix_UB_13      0.0140265000
_diffrn_orient_matrix_UB_21      0.0148899000
_diffrn_orient_matrix_UB_22      -0.0293901000
_diffrn_orient_matrix_UB_23      -0.0242325000
_diffrn_orient_matrix_UB_31      0.0295829000
_diffrn_orient_matrix_UB_32      -0.0024743000
_diffrn_orient_matrix_UB_33      0.0199813000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1827
_diffrn_reflns_av_unetI/netI     0.3509
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8100
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.694
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.053
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.7b (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_preparation       adpm586
_exptl_crystal_recrystallization_method adpm586
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.103
_refine_diff_density_max         3.535
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4714
_refine_ls_number_restraints     897
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.2540
_refine_ls_R_factor_gt           0.1188
_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)+(0.1514P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2827
_refine_ls_wR_factor_ref         0.3781
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1746
_reflns_number_total             4714
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01241f2.cif
_cod_data_source_block           1-Nd
_cod_depositor_comments
'Adding full bibliography for 7704215--7704221.cif.'
_cod_original_cell_volume        5389.7(12)
_cod_database_code               7704219
_manchester_internal_diff_code   adpm586
_manchester_internal_coll_client JJL/DPM
_manchester_internal_coll_user   JJL
_manchester_internal_coll_date   29/4/19
_manchester_internal_process_date 29/4/19
_manchester_internal_process_user JJL
_manchester_internal_solution_date 29/4/19
_manchester_internal_solution_user JJL
_manchester_internal_refinement_date 16/7/19
_manchester_internal_refinement_user JJL
_manchester_internal_validation_date 6/11/19
_manchester_internal_validation_user PJC
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C48B2P4Nd2
_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   0.816
_shelx_estimated_absorpt_t_min   0.605
_reflns_odcompleteness_completeness 98.08
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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,H) groups, All C(H,H,H) groups
2. Restrained distances
 B1-H1A = B1-H1B = B1-H1C = B1-H1D
 1.15 with sigma of 0.02
 C14-C13 = C15-C14 = C16-C15 = C4-C3 = C3-C2 = C2-C1
 1.39 with sigma of 0.01
 H1C-H1B \\sim H1D-H1B \\sim H1D-H1C \\sim H1A-H1D \\sim H1A-H1B \\sim H1A-H1C
 with sigma of 0.02
 C4-C2 \\sim C3-C1 \\sim C16-C14 \\sim C15-C13
 with sigma of 0.02
 C24-C23 \\sim C24-C22 \\sim C23-C22 \\sim C24A-C22A \\sim C24A-C23A \\sim
C23A-C22A \\sim C20-C19 ~
 C20A-C19A \\sim C19-C18 \\sim C19A-C18A \\sim C20-C18 \\sim C20A-C18A \\sim
C11-C10 \\sim C12-C10 ~
 C12-C11 \\sim C8-C6 \\sim C8-C7 \\sim C7-C6
 with sigma of 0.02
 C24-C21 \\sim C24A-C21 \\sim C22-C21 \\sim C22A-C21 \\sim C23-C21 \\sim
C23A-C21 \\sim C16-C15 \\sim C20A-
 C17 \\sim C20-C17 \\sim C18A-C17 \\sim C18-C17 \\sim C19A-C17 \\sim C19-C17
\\sim C9-C12 \\sim C9-C11 \\sim C9-
 C10 \\sim C8-C5 \\sim C7-C5 \\sim C6-C5
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
 Sof(C22A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(2)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23)=Sof(H23C)=Sof(H23B)=Sof(H23A)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(2)
6.a Me refined with riding coordinates:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23C,H23B,H23A), C24(H24A,
 H24B,H24C), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F), C20A(H20D,H20E,H20F),
 C22A(H22D,H22E,H22F), C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C14(H14), C15(H15)
;
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_frame_time 3.5s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_type   custom
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.203
_oxdiff_exptl_absorpt_empirical_full_min 0.236
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
Nd1 Nd 0.250000 0.20167(15) 0.000000 0.0431(6) Uani 1 2 d S TU P . .
Nd2 Nd 0.250000 0.54091(15) 0.000000 0.0489(6) Uani 1 2 d S TU P . .
P1 P 0.2749(2) 0.2024(6) 0.1483(3) 0.0525(17) Uani 1 1 d . U . . .
P2 P 0.2386(4) 0.7118(8) -0.1005(5) 0.097(3) Uani 1 1 d . U . . .
C1 C 0.3419(8) 0.1399(15) 0.1095(11) 0.052(3) Uani 1 1 d D U . . .
C2 C 0.3181(7) 0.0546(15) 0.0745(10) 0.055(4) Uani 1 1 d D U . . .
H2 H 0.344239 0.015410 0.046867 0.066 Uiso 1 1 calc R . . . .
C3 C 0.2530(7) 0.0311(14) 0.0831(10) 0.057(4) Uani 1 1 d D U . . .
H3 H 0.232219 -0.030439 0.066422 0.069 Uiso 1 1 calc R . . . .
C4 C 0.2207(8) 0.1050(17) 0.1182(11) 0.059(3) Uani 1 1 d D U . . .
C5 C 0.4134(7) 0.1706(14) 0.1228(8) 0.054(4) Uani 1 1 d D U . . .
C6 C 0.4364(9) 0.1048(15) 0.1784(9) 0.069(6) Uani 1 1 d D U . . .
H6A H 0.409336 0.118444 0.214995 0.104 Uiso 1 1 calc R . . . .
H6B H 0.432543 0.031102 0.166145 0.104 Uiso 1 1 calc R . . . .
H6C H 0.482470 0.121070 0.191011 0.104 Uiso 1 1 calc R . . . .
C7 C 0.4218(8) 0.2830(14) 0.1411(10) 0.065(5) Uani 1 1 d D U . . .
H7A H 0.406676 0.327004 0.104323 0.098 Uiso 1 1 calc R . . . .
H7B H 0.395905 0.298449 0.178201 0.098 Uiso 1 1 calc R . . . .
H7C H 0.468411 0.297244 0.152641 0.098 Uiso 1 1 calc R . . . .
C8 C 0.4552(9) 0.1487(17) 0.0677(9) 0.067(6) Uani 1 1 d D U . . .
H8A H 0.440502 0.191894 0.030457 0.101 Uiso 1 1 calc R . . . .
H8B H 0.501239 0.164815 0.080658 0.101 Uiso 1 1 calc R . . . .
H8C H 0.451311 0.074847 0.055792 0.101 Uiso 1 1 calc R . . . .
C9 C 0.1521(8) 0.0917(15) 0.1430(9) 0.069(4) Uani 1 1 d D U . . .
C10 C 0.1229(10) 0.1914(15) 0.1659(11) 0.077(6) Uani 1 1 d D U . . .
H10A H 0.152976 0.223299 0.199111 0.116 Uiso 1 1 calc R . . . .
H10B H 0.115801 0.239456 0.129260 0.116 Uiso 1 1 calc R . . . .
H10C H 0.080675 0.176622 0.184259 0.116 Uiso 1 1 calc R . . . .
C11 C 0.1571(10) 0.0196(18) 0.2003(10) 0.093(7) Uani 1 1 d D U . . .
H11A H 0.187634 0.048977 0.234059 0.139 Uiso 1 1 calc R . . . .
H11B H 0.113549 0.011360 0.217229 0.139 Uiso 1 1 calc R . . . .
H11C H 0.173291 -0.048493 0.186927 0.139 Uiso 1 1 calc R . . . .
C12 C 0.1058(10) 0.0453(19) 0.0931(10) 0.090(7) Uani 1 1 d D U . . .
H12A H 0.101811 0.091228 0.055139 0.134 Uiso 1 1 calc R . . . .
H12B H 0.122276 -0.022974 0.080300 0.134 Uiso 1 1 calc R . . . .
H12C H 0.062534 0.036879 0.110602 0.134 Uiso 1 1 calc R . . . .
C13 C 0.1669(11) 0.6444(19) -0.0934(14) 0.079(4) Uani 1 1 d D U . . .
C14 C 0.1763(8) 0.5483(17) -0.1215(12) 0.074(4) Uani 1 1 d D U . . .
H14 H 0.141364 0.499349 -0.126815 0.088 Uiso 1 1 calc R . . . .
C15 C 0.2362(9) 0.5261(16) -0.1411(12) 0.077(4) Uani 1 1 d D U . . .
H15 H 0.247835 0.460826 -0.158779 0.092 Uiso 1 1 calc R . . . .
C16 C 0.2802(10) 0.6118(19) -0.1324(14) 0.075(4) Uani 1 1 d D U . . .
C17 C 0.0942(9) 0.6822(18) -0.0828(10) 0.079(5) Uani 1 1 d D U . . .
C21 C 0.3423(9) 0.6094(14) -0.1676(10) 0.069(4) Uani 1 1 d D U . . .
B1 B 0.1581(9) 0.3671(18) 0.0164(10) 0.033(5) Uiso 1 1 d D U . . .
H1A H 0.143(5) 0.282(4) 0.007(6) 0.050 Uiso 1 1 d DR . . . .
H1B H 0.112(3) 0.418(7) 0.019(5) 0.050 Uiso 1 1 d DR . . . .
H1D H 0.189(5) 0.372(9) 0.065(3) 0.050 Uiso 1 1 d DR . . . .
H1C H 0.189(5) 0.397(9) -0.024(4) 0.050 Uiso 1 1 d DR . . . .
C18 C 0.083(4) 0.736(7) -0.020(3) 0.085(7) Uani 0.22(2) 1 d D U . A 1
H18A H 0.089418 0.686443 0.015593 0.128 Uiso 0.22(2) 1 calc R . . A 1
H18B H 0.113242 0.794366 -0.013885 0.128 Uiso 0.22(2) 1 calc R . . A 1
H18C H 0.037224 0.762079 -0.021787 0.128 Uiso 0.22(2) 1 calc R . . A 1
C19 C 0.0415(12) 0.601(3) -0.093(5) 0.081(7) Uani 0.22(2) 1 d D U . A 1
H19A H 0.047500 0.564099 -0.133918 0.121 Uiso 0.22(2) 1 calc R . . A 1
H19B H 0.044355 0.551534 -0.057208 0.121 Uiso 0.22(2) 1 calc R . . A 1
H19C H -0.001742 0.634968 -0.095656 0.121 Uiso 0.22(2) 1 calc R . . A 1
C20 C 0.083(4) 0.761(6) -0.136(3) 0.081(7) Uani 0.22(2) 1 d D U . A 1
H20A H 0.090260 0.728611 -0.177524 0.121 Uiso 0.22(2) 1 calc R . . A 1
H20B H 0.037717 0.787068 -0.136078 0.121 Uiso 0.22(2) 1 calc R . . A 1
H20C H 0.113735 0.819355 -0.128176 0.121 Uiso 0.22(2) 1 calc R . . A 1
C22 C 0.3760(13) 0.7115(16) -0.1525(15) 0.069(6) Uani 0.76(2) 1 d D U . B 1
H22A H 0.345724 0.769001 -0.163946 0.103 Uiso 0.76(2) 1 calc R . . B 1
H22B H 0.389235 0.714760 -0.106129 0.103 Uiso 0.76(2) 1 calc R . . B 1
H22C H 0.415076 0.717500 -0.177537 0.103 Uiso 0.76(2) 1 calc R . . B 1
C23 C 0.3890(11) 0.5246(17) -0.1499(13) 0.063(6) Uani 0.76(2) 1 d D U . B 1
H23C H 0.400144 0.526306 -0.103139 0.095 Uiso 0.76(2) 1 calc R . . B 1
H23B H 0.368776 0.457354 -0.161797 0.095 Uiso 0.76(2) 1 calc R . . B 1
H23A H 0.429056 0.533858 -0.173100 0.095 Uiso 0.76(2) 1 calc R . . B 1
C24 C 0.3248(12) 0.608(2) -0.2383(10) 0.062(6) Uani 0.76(2) 1 d D U . B 1
H24A H 0.293827 0.664648 -0.249463 0.092 Uiso 0.76(2) 1 calc R . . B 1
H24B H 0.364721 0.617526 -0.261733 0.092 Uiso 0.76(2) 1 calc R . . B 1
H24C H 0.304441 0.541022 -0.250431 0.092 Uiso 0.76(2) 1 calc R . . B 1
C18A C 0.0985(14) 0.7898(19) -0.0582(16) 0.085(6) Uani 0.78(2) 1 d D U . A 2
H18D H 0.120176 0.833773 -0.089209 0.127 Uiso 0.78(2) 1 calc R . . A 2
H18E H 0.054154 0.816483 -0.052639 0.127 Uiso 0.78(2) 1 calc R . . A 2
H18F H 0.124136 0.790810 -0.016422 0.127 Uiso 0.78(2) 1 calc R . . A 2
C19A C 0.0617(15) 0.615(2) -0.0365(14) 0.084(7) Uani 0.78(2) 1 d D U . A 2
H19D H 0.059032 0.543595 -0.053251 0.126 Uiso 0.78(2) 1 calc R . . A 2
H19E H 0.087207 0.615666 0.005329 0.126 Uiso 0.78(2) 1 calc R . . A 2
H19F H 0.017226 0.641339 -0.030888 0.126 Uiso 0.78(2) 1 calc R . . A 2
C20A C 0.0578(13) 0.678(3) -0.1469(11) 0.079(6) Uani 0.78(2) 1 d D U . A 2
H20D H 0.055617 0.605713 -0.162127 0.118 Uiso 0.78(2) 1 calc R . . A 2
H20E H 0.013135 0.704861 -0.143264 0.118 Uiso 0.78(2) 1 calc R . . A 2
H20F H 0.080563 0.720801 -0.177686 0.118 Uiso 0.78(2) 1 calc R . . A 2
C22A C 0.402(2) 0.623(4) -0.123(3) 0.065(7) Uani 0.24(2) 1 d D U . B 2
H22D H 0.403327 0.568430 -0.089766 0.098 Uiso 0.24(2) 1 calc R . . B 2
H22E H 0.441510 0.617668 -0.147709 0.098 Uiso 0.24(2) 1 calc R . . B 2
H22F H 0.400987 0.691553 -0.102317 0.098 Uiso 0.24(2) 1 calc R . . B 2
C23A C 0.3480(13) 0.507(2) -0.2004(16) 0.067(7) Uani 0.24(2) 1 d D U . B 2
H23D H 0.348847 0.450717 -0.167982 0.100 Uiso 0.24(2) 1 calc R . . B 2
H23E H 0.310160 0.496550 -0.231570 0.100 Uiso 0.24(2) 1 calc R . . B 2
H23F H 0.388683 0.504648 -0.223191 0.100 Uiso 0.24(2) 1 calc R . . B 2
C24A C 0.341(4) 0.692(3) -0.218(2) 0.067(7) Uani 0.24(2) 1 d D U . B 2
H24D H 0.301851 0.683818 -0.247233 0.101 Uiso 0.24(2) 1 calc R . . B 2
H24E H 0.340068 0.760640 -0.196740 0.101 Uiso 0.24(2) 1 calc R . . B 2
H24F H 0.380591 0.686755 -0.242132 0.101 Uiso 0.24(2) 1 calc R . . B 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
14 -13 -15 0.0852
3 -18 4 0.0304
1 18 -2 0.0694
23 0 16 0.1305
-21 11 -9 0.0522
-15 10 20 0.0678
11 -10 -22 0.0695
-14 -14 13 0.0350
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
P1 Nd1 P1 179.6(3) 2 . ?
P1 Nd1 H1A 88(3) 2 . ?
P1 Nd1 H1A 92(3) . . ?
C1 Nd1 P1 34.9(4) . . ?
C1 Nd1 P1 145.2(4) . 2 ?
C1 Nd1 P1 34.9(4) 2 2 ?
C1 Nd1 P1 145.2(4) 2 . ?
C1 Nd1 C1 148.9(7) 2 . ?
C1 Nd1 H1A 127(3) . . ?
C1 Nd1 H1A 68(2) 2 . ?
C2 Nd1 P1 53.1(4) 2 2 ?
C2 Nd1 P1 127.2(4) 2 . ?
C2 Nd1 P1 127.2(4) . 2 ?
C2 Nd1 P1 53.1(4) . . ?
C2 Nd1 C1 27.8(3) 2 2 ?
C2 Nd1 C1 121.1(7) . 2 ?
C2 Nd1 C1 121.1(7) 2 . ?
C2 Nd1 C1 27.8(3) . . ?
C2 Nd1 C2 93.5(7) 2 . ?
C2 Nd1 C3 78.3(6) 2 . ?
C2 Nd1 C3 28.9(3) . . ?
C2 Nd1 C3 78.3(6) . 2 ?
C2 Nd1 C3 28.9(3) 2 2 ?
C2 Nd1 C4 93.2(6) . 2 ?
C2 Nd1 C4 49.1(4) 2 2 ?
C2 Nd1 C4 93.2(6) 2 . ?
C2 Nd1 C4 49.1(4) . . ?
C2 Nd1 B1 105.4(6) 2 . ?
C2 Nd1 B1 105.4(6) . 2 ?
C2 Nd1 B1 138.6(5) 2 2 ?
C2 Nd1 B1 138.6(5) . . ?
C2 Nd1 H1A 84.5(14) 2 . ?
C2 Nd1 H1A 133(3) . . ?
C3 Nd1 P1 127.9(4) . 2 ?
C3 Nd1 P1 52.4(4) 2 2 ?
C3 Nd1 P1 52.4(4) . . ?
C3 Nd1 P1 127.9(4) 2 . ?
C3 Nd1 C1 104.5(6) 2 . ?
C3 Nd1 C1 47.7(4) 2 2 ?
C3 Nd1 C1 47.7(4) . . ?
C3 Nd1 C1 104.5(6) . 2 ?
C3 Nd1 C3 76.2(7) . 2 ?
C3 Nd1 C4 28.5(3) 2 2 ?
C3 Nd1 C4 101.0(7) 2 . ?
C3 Nd1 C4 28.5(3) . . ?
C3 Nd1 C4 101.0(7) . 2 ?
C3 Nd1 B1 131.9(5) 2 . ?
C3 Nd1 B1 131.9(5) . 2 ?
C3 Nd1 B1 119.8(5) . . ?
C3 Nd1 B1 119.8(5) 2 2 ?
C3 Nd1 H1A 112.8(16) 2 . ?
C3 Nd1 H1A 107(2) . . ?
C4 Nd1 P1 34.2(4) 2 2 ?
C4 Nd1 P1 34.2(4) . . ?
C4 Nd1 P1 146.1(4) 2 . ?
C4 Nd1 P1 146.1(4) . 2 ?
C4 Nd1 C1 112.7(5) . 2 ?
C4 Nd1 C1 51.7(5) 2 2 ?
C4 Nd1 C1 51.7(5) . . ?
C4 Nd1 C1 112.7(5) 2 . ?
C4 Nd1 C4 128.2(8) 2 . ?
C4 Nd1 B1 92.6(5) 2 2 ?
C4 Nd1 B1 92.6(5) . . ?
C4 Nd1 B1 127.0(6) . 2 ?
C4 Nd1 B1 127.0(6) 2 . ?
C4 Nd1 H1A 84(3) . . ?
C4 Nd1 H1A 118(2) 2 . ?
B1 Nd1 P1 92.8(4) 2 . ?
B1 Nd1 P1 86.9(4) 2 2 ?
B1 Nd1 P1 86.9(4) . . ?
B1 Nd1 P1 92.8(4) . 2 ?
B1 Nd1 C1 84.4(6) . 2 ?
B1 Nd1 C1 119.6(6) . . ?
B1 Nd1 C1 119.6(6) 2 2 ?
B1 Nd1 C1 84.4(6) 2 . ?
B1 Nd1 B1 84.4(8) . 2 ?
B1 Nd1 H1A 106.6(14) 2 . ?
B1 Nd1 H1A 23.0(7) . . ?
P2 Nd2 P2 86.9(4) . 2 ?
P2 Nd2 H1C 115(2) . . ?
P2 Nd2 H1C 139.4(16) 2 . ?
C13 Nd2 P2 98.4(5) . 2 ?
C13 Nd2 P2 33.9(5) 2 2 ?
C13 Nd2 P2 98.4(5) 2 . ?
C13 Nd2 P2 33.9(5) . . ?
C13 Nd2 C13 123.8(10) . 2 ?
C13 Nd2 C14 148.2(8) 2 . ?
C13 Nd2 C14 28.2(3) . . ?
C13 Nd2 C14 28.2(3) 2 2 ?
C13 Nd2 C14 148.2(8) . 2 ?
C13 Nd2 C15 48.0(4) 2 2 ?
C13 Nd2 C15 48.0(4) . . ?
C13 Nd2 C15 137.0(6) . 2 ?
C13 Nd2 C15 136.9(6) 2 . ?
C13 Nd2 C16 109.6(6) 2 . ?
C13 Nd2 C16 109.6(6) . 2 ?
C13 Nd2 C16 51.5(6) . . ?
C13 Nd2 C16 51.5(6) 2 2 ?
C13 Nd2 B1 129.5(6) 2 . ?
C13 Nd2 B1 94.5(7) . . ?
C13 Nd2 B1 129.5(6) . 2 ?
C13 Nd2 B1 94.5(7) 2 2 ?
C13 Nd2 H1C 146(2) 2 . ?
C13 Nd2 H1C 87(3) . . ?
C14 Nd2 P2 126.6(5) . 2 ?
C14 Nd2 P2 49.8(5) 2 2 ?
C14 Nd2 P2 49.8(5) . . ?
C14 Nd2 P2 126.6(5) 2 . ?
C14 Nd2 C14 176.2(9) 2 . ?
C14 Nd2 C15 153.7(3) . 2 ?
C14 Nd2 C15 26.8(2) . . ?
C14 Nd2 C15 26.8(2) 2 2 ?
C14 Nd2 C15 153.7(3) 2 . ?
C14 Nd2 C16 46.2(4) 2 2 ?
C14 Nd2 C16 132.2(5) . 2 ?
C14 Nd2 C16 46.2(4) . . ?
C14 Nd2 C16 132.2(5) 2 . ?
C14 Nd2 B1 79.9(6) 2 2 ?
C14 Nd2 B1 103.1(6) 2 . ?
C14 Nd2 B1 103.1(6) . 2 ?
C14 Nd2 B1 79.9(6) . . ?
C14 Nd2 H1C 65(2) . . ?
C14 Nd2 H1C 118(2) 2 . ?
C15 Nd2 P2 50.3(5) . . ?
C15 Nd2 P2 137.2(5) . 2 ?
C15 Nd2 P2 137.2(4) 2 . ?
C15 Nd2 P2 50.3(5) 2 2 ?
C15 Nd2 C15 172.6(8) 2 . ?
C15 Nd2 C16 157.5(5) . 2 ?
C15 Nd2 C16 157.5(6) 2 . ?
C15 Nd2 C16 27.8(2) 2 2 ?
C15 Nd2 C16 27.8(2) . . ?
C15 Nd2 B1 81.7(6) 2 . ?
C15 Nd2 B1 92.6(6) 2 2 ?
C15 Nd2 B1 92.6(6) . . ?
C15 Nd2 B1 81.7(6) . 2 ?
C15 Nd2 H1C 100.4(18) 2 . ?
C15 Nd2 H1C 73.4(17) . . ?
C16 Nd2 P2 32.8(5) . . ?
C16 Nd2 P2 113.5(5) 2 . ?
C16 Nd2 P2 113.5(5) . 2 ?
C16 Nd2 P2 32.8(5) 2 2 ?
C16 Nd2 C16 144.6(10) 2 . ?
C16 Nd2 H1C 101.1(16) . . ?
C16 Nd2 H1C 107.8(15) 2 . ?
B1 Nd2 P2 119.4(4) 2 . ?
B1 Nd2 P2 127.5(5) 2 2 ?
B1 Nd2 P2 127.5(5) . . ?
B1 Nd2 P2 119.4(4) . 2 ?
B1 Nd2 C16 87.4(6) . 2 ?
B1 Nd2 C16 120.4(6) . . ?
B1 Nd2 C16 87.4(6) 2 . ?
B1 Nd2 C16 120.4(6) 2 2 ?
B1 Nd2 B1 81.6(8) . 2 ?
B1 Nd2 H1C 73(3) 2 . ?
B1 Nd2 H1C 20.4(13) . . ?
C1 P1 Nd1 68.7(7) . . ?
C4 P1 Nd1 65.5(8) . . ?
C4 P1 C1 90.1(8) . . ?
C13 P2 Nd2 66.6(10) . . ?
C16 P2 Nd2 72.6(10) . . ?
C16 P2 C13 95.8(11) . . ?
P1 C1 Nd1 76.3(7) . . ?
C2 C1 Nd1 68.1(12) . . ?
C2 C1 P1 109.5(10) . . ?
C2 C1 C5 126.9(15) . . ?
C5 C1 Nd1 128.6(13) . . ?
C5 C1 P1 123.1(13) . . ?
Nd1 C2 H2 107.9 . . ?
C1 C2 Nd1 84.1(13) . . ?
C1 C2 H2 122.8 . . ?
C3 C2 Nd1 76.7(12) . . ?
C3 C2 C1 114.3(10) . . ?
C3 C2 H2 122.8 . . ?
Nd1 C3 H3 115.9 . . ?
C2 C3 Nd1 74.4(12) . . ?
C2 C3 H3 122.9 . . ?
C2 C3 C4 114.2(10) . . ?
C4 C3 Nd1 78.1(14) . . ?
C4 C3 H3 122.9 . . ?
P1 C4 Nd1 80.3(8) . . ?
C3 C4 Nd1 73.4(13) . . ?
C3 C4 P1 111.3(11) . . ?
C3 C4 C9 125.1(17) . . ?
C9 C4 Nd1 125.8(14) . . ?
C9 C4 P1 121.8(13) . . ?
C6 C5 C1 104.1(15) . . ?
C6 C5 C7 109.2(12) . . ?
C6 C5 C8 108.6(11) . . ?
C7 C5 C1 112.9(14) . . ?
C8 C5 C1 113.6(15) . . ?
C8 C5 C7 108.2(11) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C4 113.7(16) . . ?
C11 C9 C4 108.5(16) . . ?
C11 C9 C10 106.5(12) . . ?
C12 C9 C4 111.4(16) . . ?
C12 C9 C10 108.3(12) . . ?
C12 C9 C11 108.1(12) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P2 C13 Nd2 79.5(10) . . ?
C14 C13 Nd2 77.0(15) . . ?
C14 C13 P2 105.8(13) . . ?
C14 C13 C17 119.2(19) . . ?
C17 C13 Nd2 124.9(16) . . ?
C17 C13 P2 131.8(17) . . ?
Nd2 C14 H14 115.3 . . ?
C13 C14 Nd2 74.8(16) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 Nd2 79.8(13) . . ?
C15 C14 C13 118.1(12) . . ?
C15 C14 H14 121.0 . . ?
Nd2 C15 H15 115.5 . . ?
C14 C15 Nd2 73.4(13) . . ?
C14 C15 H15 123.9 . . ?
C14 C15 C16 112.1(11) . . ?
C16 C15 Nd2 78.7(15) . . ?
C16 C15 H15 123.9 . . ?
P2 C16 Nd2 74.6(10) . . ?
C15 C16 Nd2 73.5(14) . . ?
C15 C16 P2 107.9(13) . . ?
C15 C16 C21 117.9(19) . . ?
C21 C16 Nd2 132.0(16) . . ?
C21 C16 P2 131.5(16) . . ?
C18 C17 C13 118(4) . . ?
C18 C17 C19 107.0(14) . . ?
C18 C17 C20 107.2(15) . . ?
C19 C17 C13 116(2) . . ?
C20 C17 C13 102(3) . . ?
C20 C17 C19 106.8(14) . . ?
C18A C17 C13 107.4(19) . . ?
C18A C17 C19A 110.1(13) . . ?
C18A C17 C20A 111.0(13) . . ?
C19A C17 C13 112(2) . . ?
C19A C17 C20A 109.9(13) . . ?
C20A C17 C13 106.4(19) . . ?
C16 C21 C22 105.6(17) . . ?
C23 C21 C16 116.4(19) . . ?
C23 C21 C22 108.2(12) . . ?
C23 C21 C24 110.2(13) . . ?
C24 C21 C16 108.9(18) . . ?
C24 C21 C22 107.0(12) . . ?
C22A C21 C16 112(3) . . ?
C22A C21 C23A 107.4(14) . . ?
C23A C21 C16 109.4(18) . . ?
C24A C21 C16 110(3) . . ?
C24A C21 C22A 108.9(15) . . ?
C24A C21 C23A 108.3(15) . . ?
Nd1 B1 Nd2 97.0(5) . . ?
Nd1 B1 H1A 56(6) . . ?
Nd1 B1 H1B 166(6) . . ?
Nd1 B1 H1D 79(5) . . ?
Nd1 B1 H1C 76(6) . . ?
Nd2 B1 H1A 149(6) . . ?
Nd2 B1 H1B 96(6) . . ?
Nd2 B1 H1D 76(6) . . ?
Nd2 B1 H1C 44(6) . . ?
H1A B1 H1B 110.1(18) . . ?
H1A B1 H1D 108.9(18) . . ?
H1A B1 H1C 109.9(18) . . ?
H1B B1 H1D 109.0(18) . . ?
H1B B1 H1C 110.0(18) . . ?
H1D B1 H1C 108.9(18) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23C 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23A 109.5 . . ?
H23C C23 H23B 109.5 . . ?
H23C C23 H23A 109.5 . . ?
H23B C23 H23A 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C21 C22A H22D 109.5 . . ?
C21 C22A H22E 109.5 . . ?
C21 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21 C23A H23D 109.5 . . ?
C21 C23A H23E 109.5 . . ?
C21 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21 C24A H24D 109.5 . . ?
C21 C24A H24E 109.5 . . ?
C21 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 P1 3.077(6) . ?
Nd1 P1 3.077(6) 2 ?
Nd1 C1 2.95(2) 2 ?
Nd1 C1 2.95(2) . ?
Nd1 C2 2.75(2) . ?
Nd1 C2 2.75(2) 2 ?
Nd1 C3 2.78(2) 2 ?
Nd1 C3 2.78(2) . ?
Nd1 C4 2.84(2) 2 ?
Nd1 C4 2.84(2) . ?
Nd1 B1 2.86(2) 2 ?
Nd1 B1 2.86(2) . ?
Nd1 H1A 2.42(11) . ?
Nd2 P2 3.019(11) . ?
Nd2 P2 3.019(11) 2 ?
Nd2 C13 2.82(3) 2 ?
Nd2 C13 2.82(3) . ?
Nd2 C14 2.84(2) 2 ?
Nd2 C14 2.84(2) . ?
Nd2 C15 2.92(2) 2 ?
Nd2 C15 2.92(2) . ?
Nd2 C16 2.99(3) . ?
Nd2 C16 2.99(3) 2 ?
Nd2 B1 2.94(2) . ?
Nd2 B1 2.94(2) 2 ?
Nd2 H1C 2.26(11) . ?
P1 C1 1.814(19) . ?
P1 C4 1.75(2) . ?
P2 C13 1.71(3) . ?
P2 C16 1.70(3) . ?
C1 C2 1.383(10) . ?
C1 C5 1.52(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(10) . ?
C4 C9 1.53(2) . ?
C5 C6 1.478(14) . ?
C5 C7 1.497(14) . ?
C5 C8 1.493(13) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.500(14) . ?
C9 C11 1.500(14) . ?
C9 C12 1.479(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.382(10) . ?
C13 C17 1.59(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.340(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.421(9) . ?
C16 C21 1.50(3) . ?
C17 C18 1.496(16) . ?
C17 C19 1.499(16) . ?
C17 C20 1.498(16) . ?
C17 C18A 1.471(15) . ?
C17 C19A 1.476(14) . ?
C17 C20A 1.477(14) . ?
C21 C22 1.503(14) . ?
C21 C23 1.474(14) . ?
C21 C24 1.482(15) . ?
C21 C22A 1.490(16) . ?
C21 C23A 1.491(14) . ?
C21 C24A 1.482(16) . ?
B1 H1A 1.14(2) . ?
B1 H1B 1.14(2) . ?
B1 H1D 1.16(2) . ?
B1 H1C 1.14(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23C 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23A 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 P1 C1 C2 -60.5(15) . . . . ?
Nd1 P1 C1 C5 127.4(18) . . . . ?
Nd1 P1 C4 C3 67.8(17) . . . . ?
Nd1 P1 C4 C9 -126.4(19) . . . . ?
Nd1 C1 C2 C3 -72.5(17) . . . . ?
Nd1 C1 C5 C6 -172.0(12) . . . . ?
Nd1 C1 C5 C7 69.6(18) . . . . ?
Nd1 C1 C5 C8 -54.0(19) . . . . ?
Nd1 C2 C3 C4 -69(2) . . . . ?
Nd1 C3 C4 P1 -72.2(14) . . . . ?
Nd1 C3 C4 C9 122(2) . . . . ?
Nd1 C4 C9 C10 -72.3(18) . . . . ?
Nd1 C4 C9 C11 169.4(13) . . . . ?
Nd1 C4 C9 C12 50.5(19) . . . . ?
Nd2 P2 C13 C14 -73.1(19) . . . . ?
Nd2 P2 C13 C17 128(3) . . . . ?
Nd2 P2 C16 C15 66.5(18) . . . . ?
Nd2 P2 C16 C21 -133(3) . . . . ?
Nd2 C13 C14 C15 -69(2) . . . . ?
Nd2 C13 C17 C18 45(5) . . . . ?
Nd2 C13 C17 C19 -84(4) . . . . ?
Nd2 C13 C17 C20 161(4) . . . . ?
Nd2 C13 C17 C18A 91(2) . . . . ?
Nd2 C13 C17 C19A -30(2) . . . . ?
Nd2 C13 C17 C20A -150.0(17) . . . . ?
Nd2 C14 C15 C16 -70(2) . . . . ?
Nd2 C15 C16 P2 -67.3(15) . . . . ?
Nd2 C15 C16 C21 129(2) . . . . ?
Nd2 C16 C21 C22 -91.0(19) . . . . ?
Nd2 C16 C21 C23 29(2) . . . . ?
Nd2 C16 C21 C24 154.4(16) . . . . ?
Nd2 C16 C21 C22A -33(3) . . . . ?
Nd2 C16 C21 C23A 86(2) . . . . ?
Nd2 C16 C21 C24A -155(3) . . . . ?
P1 C1 C2 Nd1 65.7(12) . . . . ?
P1 C1 C2 C3 -7(3) . . . . ?
P1 C1 C5 C6 88.8(18) . . . . ?
P1 C1 C5 C7 -29(2) . . . . ?
P1 C1 C5 C8 -153.2(14) . . . . ?
P1 C4 C9 C10 29(2) . . . . ?
P1 C4 C9 C11 -89(2) . . . . ?
P1 C4 C9 C12 152.3(16) . . . . ?
P2 C13 C14 Nd2 75.0(14) . . . . ?
P2 C13 C14 C15 6(3) . . . . ?
P2 C13 C17 C18 -65(5) . . . . ?
P2 C13 C17 C19 167(4) . . . . ?
P2 C13 C17 C20 52(4) . . . . ?
P2 C13 C17 C18A -18(3) . . . . ?
P2 C13 C17 C19A -139(2) . . . . ?
P2 C13 C17 C20A 101(3) . . . . ?
P2 C16 C21 C22 18(3) . . . . ?
P2 C16 C21 C23 138(2) . . . . ?
P2 C16 C21 C24 -97(3) . . . . ?
P2 C16 C21 C22A 76(3) . . . . ?
P2 C16 C21 C23A -165(3) . . . . ?
P2 C16 C21 C24A -46(3) . . . . ?
C1 P1 C4 Nd1 -66.4(8) . . . . ?
C1 P1 C4 C3 1(2) . . . . ?
C1 P1 C4 C9 167.2(19) . . . . ?
C1 C2 C3 Nd1 77.1(18) . . . . ?
C1 C2 C3 C4 8(3) . . . . ?
C2 C1 C5 C6 -82(2) . . . . ?
C2 C1 C5 C7 160(2) . . . . ?
C2 C1 C5 C8 36(3) . . . . ?
C2 C3 C4 Nd1 66.7(18) . . . . ?
C2 C3 C4 P1 -6(3) . . . . ?
C2 C3 C4 C9 -171(2) . . . . ?
C3 C4 C9 C10 -167(2) . . . . ?
C3 C4 C9 C11 75(3) . . . . ?
C3 C4 C9 C12 -44(3) . . . . ?
C4 P1 C1 Nd1 63.5(8) . . . . ?
C4 P1 C1 C2 3.0(18) . . . . ?
C4 P1 C1 C5 -169.1(18) . . . . ?
C5 C1 C2 Nd1 -123(2) . . . . ?
C5 C1 C2 C3 165(2) . . . . ?
C13 P2 C16 Nd2 -63.2(11) . . . . ?
C13 P2 C16 C15 3(2) . . . . ?
C13 P2 C16 C21 164(3) . . . . ?
C13 C14 C15 Nd2 67(2) . . . . ?
C13 C14 C15 C16 -4(4) . . . . ?
C14 C13 C17 C18 139(5) . . . . ?
C14 C13 C17 C19 11(5) . . . . ?
C14 C13 C17 C20 -105(4) . . . . ?
C14 C13 C17 C18A -175(2) . . . . ?
C14 C13 C17 C19A 64(3) . . . . ?
C14 C13 C17 C20A -56(3) . . . . ?
C14 C15 C16 Nd2 66.7(19) . . . . ?
C14 C15 C16 P2 -1(3) . . . . ?
C14 C15 C16 C21 -164(2) . . . . ?
C15 C16 C21 C22 177(2) . . . . ?
C15 C16 C21 C23 -63(3) . . . . ?
C15 C16 C21 C24 62(3) . . . . ?
C15 C16 C21 C22A -125(3) . . . . ?
C15 C16 C21 C23A -6(3) . . . . ?
C15 C16 C21 C24A 113(3) . . . . ?
C16 P2 C13 Nd2 68.2(11) . . . . ?
C16 P2 C13 C14 -5(2) . . . . ?
C16 P2 C13 C17 -164(3) . . . . ?
C17 C13 C14 Nd2 -123(2) . . . . ?
C17 C13 C14 C15 168(2) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
14.0003 -13.0000 -15.0002 0.2443 0.9540 0.1466
2.9997 -17.9995 3.9992 0.8651 0.4768 0.2132
1.0002 17.9995 -1.9991 -0.8809 -0.4657 -0.0549
22.9994 0.0001 16.0001 -0.0274 -0.0453 1.0001
-20.9995 10.9997 -8.9997 -0.4108 -0.4179 -0.8283
-15.0005 10.0001 19.9999 -0.0229 -1.0019 -0.0689
11.0006 -10.0001 -22.0000 0.0387 0.9908 -0.0894
-14.0004 -13.9993 12.9990 0.9905 -0.1120 -0.1198
