#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:51:02 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191600 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/14/7041457.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_7041457
loop_
_publ_author_name
'Wang, Chunhong'
'Xiang, Li'
'Leng, Xuebing'
'Chen, Yaofeng'
_publ_section_title
;
 Rare-earth metal hydrides supported by silicon-bridged boratabenzene
 fluorenyl ligands: synthesis, structure and reactivity.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1218
_journal_page_last               1227
_journal_paper_doi               10.1039/c6dt04441g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C28 H37 B N Nd O Si'
_chemical_formula_weight         586.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-11-22 deposited with the CCDC.
2016-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.2710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.2615(14)
_cell_length_b                   17.7040(14)
_cell_length_c                   19.0871(15)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      30.60
_cell_measurement_theta_min      2.30
_cell_volume                     5317.4(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26066
_diffrn_reflns_theta_full        30.70
_diffrn_reflns_theta_max         30.70
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    2.018
_exptl_absorpt_correction_T_max  0.6883
_exptl_absorpt_correction_T_min  0.5385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.552
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         8186
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0489P)²+17.4829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                6899
_reflns_number_total             8186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04441g2.cif
_cod_data_source_block           3-Nd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041456--7041465.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7041457
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Nd1 Nd 0.927032(8) 0.187381(8) 0.801000(7) 0.01488(5) Uani 1 1 d .
N1 N 1.06917(18) 0.29545(16) 0.49982(16) 0.0266(5) Uani 1 1 d .
O1 O 0.86676(16) 0.31724(12) 0.77141(14) 0.0281(5) Uani 1 1 d .
Si1 Si 0.83746(5) 0.08259(4) 0.59451(4) 0.01683(14) Uani 1 1 d .
B1 B 1.0236(2) 0.24828(19) 0.53122(18) 0.0216(6) Uani 1 1 d .
C1 C 0.81815(16) 0.10175(15) 0.68179(14) 0.0161(4) Uani 1 1 d .
C2 C 0.75853(17) 0.15581(15) 0.68811(14) 0.0172(5) Uani 1 1 d .
C3 C 0.71041(18) 0.21452(17) 0.63784(15) 0.0217(5) Uani 1 1 d .
H3 H 0.7169 0.2246 0.5917 0.026 Uiso 1 1 calc R
C4 C 0.6546(2) 0.25643(18) 0.65646(18) 0.0275(6) Uani 1 1 d .
H4 H 0.6217 0.2945 0.6219 0.033 Uiso 1 1 calc R
C5 C 0.6447(2) 0.24453(19) 0.72544(19) 0.0292(6) Uani 1 1 d .
H5 H 0.6057 0.2746 0.7367 0.035 Uiso 1 1 calc R
C6 C 0.6912(2) 0.18978(18) 0.77662(18) 0.0253(6) Uani 1 1 d .
H6 H 0.6852 0.1825 0.8235 0.030 Uiso 1 1 calc R
C7 C 0.74815(17) 0.14434(16) 0.75862(15) 0.0192(5) Uani 1 1 d .
C8 C 0.79796(17) 0.07926(16) 0.79560(15) 0.0191(5) Uani 1 1 d .
C9 C 0.80543(19) 0.03891(17) 0.86202(16) 0.0227(5) Uani 1 1 d .
H9 H 0.7768 0.0560 0.8922 0.027 Uiso 1 1 calc R
C10 C 0.85437(19) -0.02504(18) 0.88240(17) 0.0248(6) Uani 1 1 d .
H10 H 0.8581 -0.0535 0.9258 0.030 Uiso 1 1 calc R
C11 C 0.89945(19) -0.04878(17) 0.83890(17) 0.0239(6) Uani 1 1 d .
H11 H 0.9344 -0.0924 0.8547 0.029 Uiso 1 1 calc R
C12 C 0.89407(18) -0.01028(16) 0.77423(16) 0.0211(5) Uani 1 1 d .
H12 H 0.9266 -0.0263 0.7471 0.025 Uiso 1 1 calc R
C13 C 0.83959(16) 0.05353(15) 0.74840(14) 0.0166(5) Uani 1 1 d .
C14 C 0.73362(19) 0.0956(2) 0.50770(16) 0.0265(6) Uani 1 1 d .
H14A H 0.6869 0.0760 0.5190 0.040 Uiso 1 1 calc R
H14B H 0.7357 0.0682 0.4639 0.040 Uiso 1 1 calc R
H14C H 0.7244 0.1495 0.4952 0.040 Uiso 1 1 calc R
C15 C 0.8675(2) -0.01857(16) 0.59123(17) 0.0245(6) Uani 1 1 d .
H15A H 0.9264 -0.0265 0.6281 0.037 Uiso 1 1 calc R
H15B H 0.8622 -0.0308 0.5394 0.037 Uiso 1 1 calc R
H15C H 0.8297 -0.0513 0.6045 0.037 Uiso 1 1 calc R
C16 C 0.91799(17) 0.14550(15) 0.58154(14) 0.0168(5) Uani 1 1 d .
C17 C 0.98239(17) 0.11666(16) 0.56020(15) 0.0191(5) Uani 1 1 d .
H17A H 0.9887 0.0634 0.5591 0.023 Uiso 1 1 calc R
C18 C 1.03703(18) 0.16237(17) 0.54076(15) 0.0207(5) Uani 1 1 d .
H18A H 1.0831 0.1399 0.5334 0.025 Uiso 1 1 calc R
C19 C 0.95917(18) 0.27629(16) 0.56184(15) 0.0206(5) Uani 1 1 d .
H19A H 0.9528 0.3290 0.5671 0.025 Uiso 1 1 calc R
C20 C 0.91019(17) 0.22587(15) 0.58189(15) 0.0181(5) Uani 1 1 d .
H20A H 0.8684 0.2462 0.5970 0.022 Uiso 1 1 calc R
C21 C 1.1343(2) 0.2641(2) 0.4779(2) 0.0324(7) Uani 1 1 d .
H21A H 1.1689 0.2275 0.5177 0.039 Uiso 1 1 calc R
H21B H 1.1724 0.3054 0.4767 0.039 Uiso 1 1 calc R
C22 C 1.0986(3) 0.2246(2) 0.3999(2) 0.0389(8) Uani 1 1 d .
H22A H 1.0612 0.1832 0.4006 0.058 Uiso 1 1 calc R
H22B H 1.1455 0.2043 0.3892 0.058 Uiso 1 1 calc R
H22C H 1.0661 0.2609 0.3597 0.058 Uiso 1 1 calc R
C23 C 1.0531(3) 0.3759(2) 0.4848(3) 0.0483(9) Uani 1 1 d U
H23A H 1.1063 0.4034 0.5156 0.058 Uiso 1 1 calc R
H23B H 1.0102 0.3914 0.5040 0.058 Uiso 1 1 calc R
C24 C 1.0236(4) 0.4015(3) 0.4045(3) 0.0588(10) Uani 1 1 d U
H24A H 1.0197 0.4568 0.4027 0.088 Uiso 1 1 calc R
H24B H 0.9675 0.3798 0.3740 0.088 Uiso 1 1 calc R
H24C H 1.0639 0.3850 0.3835 0.088 Uiso 1 1 calc R
C25 C 0.8693(3) 0.37030(19) 0.7143(2) 0.0338(7) Uani 1 1 d .
H25A H 0.8135 0.3729 0.6698 0.041 Uiso 1 1 calc R
H25B H 0.9131 0.3553 0.6959 0.041 Uiso 1 1 calc R
C26 C 0.8914(2) 0.4452(2) 0.7558(2) 0.0365(7) Uani 1 1 d .
H26A H 0.8644 0.4874 0.7201 0.044 Uiso 1 1 calc R
H26B H 0.9537 0.4531 0.7795 0.044 Uiso 1 1 calc R
C27 C 0.8564(3) 0.4393(2) 0.8173(2) 0.0397(8) Uani 1 1 d .
H27A H 0.9017 0.4489 0.8690 0.048 Uiso 1 1 calc R
H27B H 0.8100 0.4762 0.8074 0.048 Uiso 1 1 calc R
C28 C 0.8236(2) 0.3593(2) 0.8112(2) 0.0316(7) Uani 1 1 d .
H28A H 0.8374 0.3378 0.8628 0.038 Uiso 1 1 calc R
H28B H 0.7612 0.3579 0.7814 0.038 Uiso 1 1 calc R
H1M H 1.0000 0.128(3) 0.7500 0.037(16) Uiso 1 2 d S
H2M H 1.0000 0.249(3) 0.7500 0.034(15) Uiso 1 2 d S
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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 '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'
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
O1 Nd1 C1 104.04(8) . .
O1 Nd1 C17 130.92(8) . 2_756
C1 Nd1 C17 118.09(8) . 2_756
O1 Nd1 C13 126.41(8) . .
C1 Nd1 C13 30.49(7) . .
C17 Nd1 C13 88.23(8) 2_756 .
O1 Nd1 C16 126.87(8) . 2_756
C1 Nd1 C16 128.61(8) . 2_756
C17 Nd1 C16 29.75(8) 2_756 2_756
C13 Nd1 C16 105.28(8) . 2_756
O1 Nd1 C18 105.77(8) . 2_756
C1 Nd1 C18 124.71(8) . 2_756
C17 Nd1 C18 28.87(8) 2_756 2_756
C13 Nd1 C18 95.73(8) . 2_756
C16 Nd1 C18 52.42(8) 2_756 2_756
O1 Nd1 C20 98.15(8) . 2_756
C1 Nd1 C20 154.06(8) . 2_756
C17 Nd1 C20 51.08(8) 2_756 2_756
C13 Nd1 C20 134.53(8) . 2_756
C16 Nd1 C20 29.25(8) 2_756 2_756
C18 Nd1 C20 59.63(8) 2_756 2_756
O1 Nd1 C2 79.04(8) . .
C1 Nd1 C2 29.74(7) . .
C17 Nd1 C2 129.08(8) 2_756 .
C13 Nd1 C2 47.82(8) . .
C16 Nd1 C2 152.90(8) 2_756 .
C18 Nd1 C2 118.38(8) 2_756 .
C20 Nd1 C2 176.12(8) 2_756 .
O1 Nd1 C8 110.92(8) . .
C1 Nd1 C8 49.57(8) . .
C17 Nd1 C8 81.89(8) 2_756 .
C13 Nd1 C8 29.23(7) . .
C16 Nd1 C8 108.72(8) 2_756 .
C18 Nd1 C8 76.44(8) 2_756 .
C20 Nd1 C8 132.57(8) 2_756 .
C2 Nd1 C8 47.22(8) . .
O1 Nd1 C7 83.33(8) . .
C1 Nd1 C7 49.14(8) . .
C17 Nd1 C7 105.18(8) 2_756 .
C13 Nd1 C7 47.66(8) . .
C16 Nd1 C7 134.44(8) 2_756 .
C18 Nd1 C7 89.87(8) 2_756 .
C20 Nd1 C7 148.85(7) 2_756 .
C2 Nd1 C7 28.64(7) . .
C8 Nd1 C7 28.39(8) . .
O1 Nd1 C19 77.04(8) . 2_756
C1 Nd1 C19 176.09(8) . 2_756
C17 Nd1 C19 59.35(8) 2_756 2_756
C13 Nd1 C19 146.26(8) . 2_756
C16 Nd1 C19 50.95(8) 2_756 2_756
C18 Nd1 C19 51.52(8) 2_756 2_756
C20 Nd1 C19 27.28(8) 2_756 2_756
C2 Nd1 C19 148.84(8) . 2_756
C8 Nd1 C19 126.52(8) . 2_756
C7 Nd1 C19 127.72(8) . 2_756
O1 Nd1 Nd1 100.88(6) . 2_756
C1 Nd1 Nd1 86.95(5) . 2_756
C17 Nd1 Nd1 105.12(6) 2_756 2_756
C13 Nd1 Nd1 101.16(5) . 2_756
C16 Nd1 Nd1 77.96(5) 2_756 2_756
C18 Nd1 Nd1 130.25(6) 2_756 2_756
C20 Nd1 Nd1 75.71(5) 2_756 2_756
C2 Nd1 Nd1 107.36(5) . 2_756
C8 Nd1 Nd1 130.38(5) . 2_756
C7 Nd1 Nd1 134.85(5) . 2_756
C19 Nd1 Nd1 96.56(6) 2_756 2_756
O1 Nd1 H1M 128.0(13) . .
C1 Nd1 H1M 71.5(7) . .
C17 Nd1 H1M 90.4(7) 2_756 .
C13 Nd1 H1M 75.6(12) . .
C16 Nd1 H1M 71.8(2) 2_756 .
C18 Nd1 H1M 119.2(7) 2_756 .
C20 Nd1 H1M 84.3(5) 2_756 .
C2 Nd1 H1M 99.5(5) . .
C8 Nd1 H1M 104.1(13) . .
C7 Nd1 H1M 119.3(9) . .
C19 Nd1 H1M 110.9(6) 2_756 .
Nd1 Nd1 H1M 29.2(14) 2_756 .
O1 Nd1 H2M 72.7(12) . .
C1 Nd1 H2M 103.3(7) . .
C17 Nd1 H2M 116.9(4) 2_756 .
C13 Nd1 H2M 126.5(11) . .
C16 Nd1 H2M 87.2(5) 2_756 .
C18 Nd1 H2M 129.6(3) 2_756 .
C20 Nd1 H2M 70.56(14) 2_756 .
C2 Nd1 H2M 110.83(6) . .
C8 Nd1 H2M 152.9(7) . .
C7 Nd1 H2M 137.7(3) . .
C19 Nd1 H2M 80.6(7) 2_756 .
Nd1 Nd1 H2M 30.0(13) 2_756 .
H1M Nd1 H2M 59(2) . .
B1 N1 C23 123.9(3) . .
B1 N1 C21 121.1(3) . .
C23 N1 C21 114.9(3) . .
C25 O1 C28 103.8(2) . .
C25 O1 Nd1 128.9(2) . .
C28 O1 Nd1 127.25(19) . .
C1 Si1 C15 111.01(13) . .
C1 Si1 C16 115.18(12) . .
C15 Si1 C16 109.44(13) . .
C1 Si1 C14 107.98(13) . .
C15 Si1 C14 105.28(14) . .
C16 Si1 C14 107.40(13) . .
N1 B1 C19 125.3(3) . .
N1 B1 C18 122.9(3) . .
C19 B1 C18 111.8(3) . .
C2 C1 C13 104.5(2) . .
C2 C1 Si1 126.24(19) . .
C13 C1 Si1 127.2(2) . .
C2 C1 Nd1 80.39(15) . .
C13 C1 Nd1 75.89(14) . .
Si1 C1 Nd1 122.08(12) . .
C3 C2 C7 117.9(2) . .
C3 C2 C1 131.6(2) . .
C7 C2 C1 110.5(2) . .
C3 C2 Nd1 119.51(19) . .
C7 C2 Nd1 78.67(15) . .
C1 C2 Nd1 69.87(14) . .
C4 C3 C2 119.7(3) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 121.8(3) . .
C3 C4 H4 119.1 . .
C5 C4 H4 119.1 . .
C6 C5 C4 120.6(3) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C7 119.2(3) . .
C5 C6 H6 120.4 . .
C7 C6 H6 120.4 . .
C6 C7 C8 132.1(3) . .
C6 C7 C2 120.7(3) . .
C8 C7 C2 107.0(2) . .
C6 C7 Nd1 122.6(2) . .
C8 C7 Nd1 74.05(15) . .
C2 C7 Nd1 72.69(15) . .
C9 C8 C7 131.4(3) . .
C9 C8 C13 121.1(3) . .
C7 C8 C13 107.4(2) . .
C9 C8 Nd1 120.98(18) . .
C7 C8 Nd1 77.56(16) . .
C13 C8 Nd1 69.98(15) . .
C10 C9 C8 119.4(3) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C9 C10 C11 120.2(3) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C12 C11 C10 121.8(3) . .
C12 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C11 C12 C13 119.6(3) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
C12 C13 C8 117.6(2) . .
C12 C13 C1 131.8(2) . .
C8 C13 C1 110.5(2) . .
C12 C13 Nd1 111.73(17) . .
C8 C13 Nd1 80.79(15) . .
C1 C13 Nd1 73.63(14) . .
Si1 C14 H14A 109.5 . .
Si1 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
Si1 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Si1 C15 H15A 109.5 . .
Si1 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
Si1 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C20 116.3(2) . .
C17 C16 Si1 122.1(2) . .
C20 C16 Si1 120.94(19) . .
C17 C16 Nd1 73.89(15) . 2_756
C20 C16 Nd1 78.05(15) . 2_756
Si1 C16 Nd1 124.68(12) . 2_756
C18 C17 C16 123.8(3) . .
C18 C17 Nd1 79.35(16) . 2_756
C16 C17 Nd1 76.36(15) . 2_756
C18 C17 H17A 118.1 . .
C16 C17 H17A 118.1 . .
Nd1 C17 H17A 116.5 2_756 .
C17 C18 B1 121.1(3) . .
C17 C18 Nd1 71.78(15) . 2_756
B1 C18 Nd1 85.90(16) . 2_756
C17 C18 H18A 119.5 . .
B1 C18 H18A 119.5 . .
Nd1 C18 H18A 113.0 2_756 .
C20 C19 B1 121.1(3) . .
C20 C19 Nd1 71.07(15) . 2_756
B1 C19 Nd1 81.12(16) . 2_756
C20 C19 H19A 119.5 . .
B1 C19 H19A 119.5 . .
Nd1 C19 H19A 119.1 2_756 .
C19 C20 C16 124.8(2) . .
C19 C20 Nd1 81.64(16) . 2_756
C16 C20 Nd1 72.70(14) . 2_756
C19 C20 H20A 117.6 . .
C16 C20 H20A 117.6 . .
Nd1 C20 H20A 118.5 2_756 .
N1 C21 C22 113.8(3) . .
N1 C21 H21A 108.8 . .
C22 C21 H21A 108.8 . .
N1 C21 H21B 108.8 . .
C22 C21 H21B 108.8 . .
H21A C21 H21B 107.7 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N1 C23 C24 117.5(4) . .
N1 C23 H23A 107.9 . .
C24 C23 H23A 107.9 . .
N1 C23 H23B 107.9 . .
C24 C23 H23B 107.9 . .
H23A C23 H23B 107.2 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O1 C25 C26 104.6(3) . .
O1 C25 H25A 110.8 . .
C26 C25 H25A 110.8 . .
O1 C25 H25B 110.8 . .
C26 C25 H25B 110.8 . .
H25A C25 H25B 108.9 . .
C25 C26 C27 104.4(3) . .
C25 C26 H26A 110.9 . .
C27 C26 H26A 110.9 . .
C25 C26 H26B 110.9 . .
C27 C26 H26B 110.9 . .
H26A C26 H26B 108.9 . .
C28 C27 C26 105.0(3) . .
C28 C27 H27A 110.8 . .
C26 C27 H27A 110.8 . .
C28 C27 H27B 110.8 . .
C26 C27 H27B 110.8 . .
H27A C27 H27B 108.8 . .
O1 C28 C27 105.1(3) . .
O1 C28 H28A 110.7 . .
C27 C28 H28A 110.7 . .
O1 C28 H28B 110.7 . .
C27 C28 H28B 110.7 . .
H28A C28 H28B 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O1 2.491(2) .
Nd1 C1 2.737(3) .
Nd1 C17 2.761(3) 2_756
Nd1 C13 2.767(3) .
Nd1 C16 2.793(3) 2_756
Nd1 C18 2.857(3) 2_756
Nd1 C20 2.862(3) 2_756
Nd1 C2 2.875(3) .
Nd1 C8 2.907(3) .
Nd1 C7 2.952(3) .
Nd1 C19 2.994(3) 2_756
Nd1 Nd1 3.7641(3) 2_756
Nd1 H1M 2.16(3) .
Nd1 H2M 2.17(3) .
N1 B1 1.436(4) .
N1 C23 1.457(5) .
N1 C21 1.461(4) .
O1 C25 1.454(4) .
O1 C28 1.467(4) .
Si1 C1 1.859(3) .
Si1 C15 1.873(3) .
Si1 C16 1.875(3) .
Si1 C14 1.889(3) .
B1 C19 1.536(4) .
B1 C18 1.538(4) .
C1 C2 1.446(4) .
C1 C13 1.448(4) .
C2 C3 1.427(4) .
C2 C7 1.443(4) .
C3 C4 1.374(4) .
C3 H3 0.9500 .
C4 C5 1.411(5) .
C4 H4 0.9500 .
C5 C6 1.376(4) .
C5 H5 0.9500 .
C6 C7 1.417(4) .
C6 H6 0.9500 .
C7 C8 1.437(4) .
C8 C9 1.414(4) .
C8 C13 1.438(4) .
C9 C10 1.370(4) .
C9 H9 0.9500 .
C10 C11 1.415(4) .
C10 H10 0.9500 .
C11 C12 1.379(4) .
C11 H11 0.9500 .
C12 C13 1.422(4) .
C12 H12 0.9500 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.426(4) .
C16 C20 1.429(4) .
C16 Nd1 2.793(3) 2_756
C17 C18 1.404(4) .
C17 Nd1 2.761(3) 2_756
C17 H17A 0.9500 .
C18 Nd1 2.857(3) 2_756
C18 H18A 0.9500 .
C19 C20 1.387(4) .
C19 Nd1 2.994(3) 2_756
C19 H19A 0.9500 .
C20 Nd1 2.862(3) 2_756
C20 H20A 0.9500 .
C21 C22 1.528(5) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.473(6) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.510(5) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.528(5) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.512(5) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
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_4
C1 Nd1 O1 C25 -75.0(3) . .
C17 Nd1 O1 C25 135.8(3) 2_756 .
C13 Nd1 O1 C25 -98.2(3) . .
C16 Nd1 O1 C25 97.6(3) 2_756 .
C18 Nd1 O1 C25 152.1(3) 2_756 .
C20 Nd1 O1 C25 91.5(3) 2_756 .
C2 Nd1 O1 C25 -91.2(3) . .
C8 Nd1 O1 C25 -126.6(3) . .
C7 Nd1 O1 C25 -119.9(3) . .
C19 Nd1 O1 C25 108.9(3) 2_756 .
Nd1 Nd1 O1 C25 14.6(3) 2_756 .
C1 Nd1 O1 C28 108.3(2) . .
C17 Nd1 O1 C28 -40.9(3) 2_756 .
C13 Nd1 O1 C28 85.2(3) . .
C16 Nd1 O1 C28 -79.1(3) 2_756 .
C18 Nd1 O1 C28 -24.5(3) 2_756 .
C20 Nd1 O1 C28 -85.2(3) 2_756 .
C2 Nd1 O1 C28 92.1(3) . .
C8 Nd1 O1 C28 56.7(3) . .
C7 Nd1 O1 C28 63.4(2) . .
C19 Nd1 O1 C28 -67.8(2) 2_756 .
Nd1 Nd1 O1 C28 -162.1(2) 2_756 .
C23 N1 B1 C19 -7.3(5) . .
C21 N1 B1 C19 175.0(3) . .
C23 N1 B1 C18 175.2(3) . .
C21 N1 B1 C18 -2.6(5) . .
C15 Si1 C1 C2 -148.2(2) . .
C16 Si1 C1 C2 86.7(3) . .
C14 Si1 C1 C2 -33.3(3) . .
C15 Si1 C1 C13 12.8(3) . .
C16 Si1 C1 C13 -112.3(2) . .
C14 Si1 C1 C13 127.7(2) . .
C15 Si1 C1 Nd1 109.34(15) . .
C16 Si1 C1 Nd1 -15.73(18) . .
C14 Si1 C1 Nd1 -135.73(15) . .
O1 Nd1 C1 C2 -33.61(16) . .
C17 Nd1 C1 C2 120.41(15) 2_756 .
C13 Nd1 C1 C2 107.8(2) . .
C16 Nd1 C1 C2 153.99(14) 2_756 .
C18 Nd1 C1 C2 87.32(17) 2_756 .
C20 Nd1 C1 C2 178.36(16) 2_756 .
C8 Nd1 C1 C2 72.09(16) . .
C7 Nd1 C1 C2 34.39(14) . .
C19 Nd1 C1 C2 72.0(12) 2_756 .
Nd1 Nd1 C1 C2 -134.06(15) 2_756 .
O1 Nd1 C1 C13 -141.36(15) . .
C17 Nd1 C1 C13 12.66(18) 2_756 .
C16 Nd1 C1 C13 46.24(18) 2_756 .
C18 Nd1 C1 C13 -20.43(18) 2_756 .
C20 Nd1 C1 C13 70.6(2) 2_756 .
C2 Nd1 C1 C13 -107.8(2) . .
C8 Nd1 C1 C13 -35.66(14) . .
C7 Nd1 C1 C13 -73.36(16) . .
C19 Nd1 C1 C13 -35.8(12) 2_756 .
Nd1 Nd1 C1 C13 118.19(14) 2_756 .
O1 Nd1 C1 Si1 93.37(14) . .
C17 Nd1 C1 Si1 -112.61(14) 2_756 .
C13 Nd1 C1 Si1 -125.3(2) . .
C16 Nd1 C1 Si1 -79.03(16) 2_756 .
C18 Nd1 C1 Si1 -145.70(13) 2_756 .
C20 Nd1 C1 Si1 -54.7(2) 2_756 .
C2 Nd1 C1 Si1 127.0(2) . .
C8 Nd1 C1 Si1 -160.93(19) . .
C7 Nd1 C1 Si1 161.37(19) . .
C19 Nd1 C1 Si1 -161.0(11) 2_756 .
Nd1 Nd1 C1 Si1 -7.08(13) 2_756 .
C13 C1 C2 C3 -175.3(3) . .
Si1 C1 C2 C3 -10.8(4) . .
Nd1 C1 C2 C3 112.1(3) . .
C13 C1 C2 C7 3.7(3) . .
Si1 C1 C2 C7 168.2(2) . .
Nd1 C1 C2 C7 -68.9(2) . .
C13 C1 C2 Nd1 72.58(16) . .
Si1 C1 C2 Nd1 -122.9(2) . .
O1 Nd1 C2 C3 19.7(2) . .
C1 Nd1 C2 C3 -127.2(3) . .
C17 Nd1 C2 C3 154.26(19) 2_756 .
C13 Nd1 C2 C3 -167.9(2) . .
C16 Nd1 C2 C3 -175.98(18) 2_756 .
C18 Nd1 C2 C3 121.8(2) 2_756 .
C20 Nd1 C2 C3 63.5(12) 2_756 .
C8 Nd1 C2 C3 152.1(2) . .
C7 Nd1 C2 C3 115.8(3) . .
C19 Nd1 C2 C3 60.0(3) 2_756 .
Nd1 Nd1 C2 C3 -78.4(2) 2_756 .
O1 Nd1 C2 C7 -96.18(16) . .
C1 Nd1 C2 C7 117.0(2) . .
C17 Nd1 C2 C7 38.42(19) 2_756 .
C13 Nd1 C2 C7 76.28(17) . .
C16 Nd1 C2 C7 68.2(2) 2_756 .
C18 Nd1 C2 C7 5.94(19) 2_756 .
C20 Nd1 C2 C7 -52.3(12) 2_756 .
C8 Nd1 C2 C7 36.26(15) . .
C19 Nd1 C2 C7 -55.8(2) 2_756 .
Nd1 Nd1 C2 C7 165.72(14) 2_756 .
O1 Nd1 C2 C1 146.84(16) . .
C17 Nd1 C2 C1 -78.55(17) 2_756 .
C13 Nd1 C2 C1 -40.70(15) . .
C16 Nd1 C2 C1 -48.8(2) 2_756 .
C18 Nd1 C2 C1 -111.04(16) 2_756 .
C20 Nd1 C2 C1 -169.3(10) 2_756 .
C8 Nd1 C2 C1 -80.71(17) . .
C7 Nd1 C2 C1 -117.0(2) . .
C19 Nd1 C2 C1 -172.79(15) 2_756 .
Nd1 Nd1 C2 C1 48.75(15) 2_756 .
C7 C2 C3 C4 -1.9(4) . .
C1 C2 C3 C4 177.1(3) . .
Nd1 C2 C3 C4 -94.4(3) . .
C2 C3 C4 C5 1.7(5) . .
C3 C4 C5 C6 -0.2(5) . .
C4 C5 C6 C7 -1.2(5) . .
C5 C6 C7 C8 -172.9(3) . .
C5 C6 C7 C2 1.0(4) . .
C5 C6 C7 Nd1 89.2(3) . .
C3 C2 C7 C6 0.5(4) . .
C1 C2 C7 C6 -178.6(3) . .
Nd1 C2 C7 C6 118.1(3) . .
C3 C2 C7 C8 175.8(2) . .
C1 C2 C7 C8 -3.4(3) . .
Nd1 C2 C7 C8 -66.65(19) . .
C3 C2 C7 Nd1 -117.5(2) . .
C1 C2 C7 Nd1 63.28(19) . .
O1 Nd1 C7 C6 -36.5(2) . .
C1 Nd1 C7 C6 -151.6(3) . .
C17 Nd1 C7 C6 94.2(2) 2_756 .
C13 Nd1 C7 C6 167.3(3) . .
C16 Nd1 C7 C6 100.5(2) 2_756 .
C18 Nd1 C7 C6 69.4(2) 2_756 .
C20 Nd1 C7 C6 58.3(3) 2_756 .
C2 Nd1 C7 C6 -115.8(3) . .
C8 Nd1 C7 C6 130.1(3) . .
C19 Nd1 C7 C6 31.4(3) 2_756 .
Nd1 Nd1 C7 C6 -135.2(2) 2_756 .
O1 Nd1 C7 C8 -166.61(16) . .
C1 Nd1 C7 C8 78.28(17) . .
C17 Nd1 C7 C8 -35.95(17) 2_756 .
C13 Nd1 C7 C8 37.16(15) . .
C16 Nd1 C7 C8 -29.6(2) 2_756 .
C18 Nd1 C7 C8 -60.72(16) 2_756 .
C20 Nd1 C7 C8 -71.9(2) 2_756 .
C2 Nd1 C7 C8 114.1(2) . .
C19 Nd1 C7 C8 -98.70(17) 2_756 .
Nd1 Nd1 C7 C8 94.67(15) 2_756 .
O1 Nd1 C7 C2 79.33(16) . .
C1 Nd1 C7 C2 -35.77(15) . .
C17 Nd1 C7 C2 -150.01(16) 2_756 .
C13 Nd1 C7 C2 -76.90(17) . .
C16 Nd1 C7 C2 -143.68(15) 2_756 .
C18 Nd1 C7 C2 -174.78(16) 2_756 .
C20 Nd1 C7 C2 174.06(15) 2_756 .
C8 Nd1 C7 C2 -114.1(2) . .
C19 Nd1 C7 C2 147.25(15) 2_756 .
Nd1 Nd1 C7 C2 -19.39(19) 2_756 .
C6 C7 C8 C9 0.8(5) . .
C2 C7 C8 C9 -173.7(3) . .
Nd1 C7 C8 C9 120.5(3) . .
C6 C7 C8 C13 176.1(3) . .
C2 C7 C8 C13 1.6(3) . .
Nd1 C7 C8 C13 -64.13(18) . .
C6 C7 C8 Nd1 -119.8(3) . .
C2 C7 C8 Nd1 65.73(19) . .
O1 Nd1 C8 C9 -116.8(2) . .
C1 Nd1 C8 C9 152.3(3) . .
C17 Nd1 C8 C9 14.0(2) 2_756 .
C13 Nd1 C8 C9 115.0(3) . .
C16 Nd1 C8 C9 27.0(2) 2_756 .
C18 Nd1 C8 C9 -14.9(2) 2_756 .
C20 Nd1 C8 C9 7.0(3) 2_756 .
C2 Nd1 C8 C9 -167.7(3) . .
C7 Nd1 C8 C9 -131.1(3) . .
C19 Nd1 C8 C9 -27.7(3) 2_756 .
Nd1 Nd1 C8 C9 117.0(2) 2_756 .
O1 Nd1 C8 C7 14.25(17) . .
C1 Nd1 C8 C7 -76.64(16) . .
C17 Nd1 C8 C7 145.08(16) 2_756 .
C13 Nd1 C8 C7 -113.9(2) . .
C16 Nd1 C8 C7 158.12(15) 2_756 .
C18 Nd1 C8 C7 116.20(16) 2_756 .
C20 Nd1 C8 C7 138.12(15) 2_756 .
C2 Nd1 C8 C7 -36.61(14) . .
C19 Nd1 C8 C7 103.35(16) 2_756 .
Nd1 Nd1 C8 C7 -111.93(14) 2_756 .
O1 Nd1 C8 C13 128.17(15) . .
C1 Nd1 C8 C13 37.28(14) . .
C17 Nd1 C8 C13 -101.00(16) 2_756 .
C16 Nd1 C8 C13 -87.96(16) 2_756 .
C18 Nd1 C8 C13 -129.88(16) 2_756 .
C20 Nd1 C8 C13 -107.96(16) 2_756 .
C2 Nd1 C8 C13 77.31(16) . .
C7 Nd1 C8 C13 113.9(2) . .
C19 Nd1 C8 C13 -142.73(15) 2_756 .
Nd1 Nd1 C8 C13 1.99(18) 2_756 .
C7 C8 C9 C10 175.9(3) . .
C13 C8 C9 C10 1.1(4) . .
Nd1 C8 C9 C10 -82.9(3) . .
C8 C9 C10 C11 2.3(4) . .
C9 C10 C11 C12 -1.8(4) . .
C10 C11 C12 C13 -2.3(4) . .
C11 C12 C13 C8 5.5(4) . .
C11 C12 C13 C1 -176.5(3) . .
C11 C12 C13 Nd1 96.4(3) . .
C9 C8 C13 C12 -5.0(4) . .
C7 C8 C13 C12 179.1(2) . .
Nd1 C8 C13 C12 109.8(2) . .
C9 C8 C13 C1 176.6(2) . .
C7 C8 C13 C1 0.7(3) . .
Nd1 C8 C13 C1 -68.56(18) . .
C9 C8 C13 Nd1 -114.8(2) . .
C7 C8 C13 Nd1 69.27(19) . .
C2 C1 C13 C12 179.3(3) . .
Si1 C1 C13 C12 15.0(4) . .
Nd1 C1 C13 C12 -104.8(3) . .
C2 C1 C13 C8 -2.7(3) . .
Si1 C1 C13 C8 -167.0(2) . .
Nd1 C1 C13 C8 73.26(19) . .
C2 C1 C13 Nd1 -75.94(17) . .
Si1 C1 C13 Nd1 119.8(2) . .
O1 Nd1 C13 C12 177.96(17) . .
C1 Nd1 C13 C12 129.1(3) . .
C17 Nd1 C13 C12 -39.71(19) 2_756 .
C16 Nd1 C13 C12 -15.1(2) 2_756 .
C18 Nd1 C13 C12 -67.6(2) 2_756 .
C20 Nd1 C13 C12 -15.5(2) 2_756 .
C2 Nd1 C13 C12 168.7(2) . .
C8 Nd1 C13 C12 -116.2(3) . .
C7 Nd1 C13 C12 -152.2(2) . .
C19 Nd1 C13 C12 -55.0(3) 2_756 .
Nd1 Nd1 C13 C12 65.35(19) 2_756 .
O1 Nd1 C13 C8 -65.85(18) . .
C1 Nd1 C13 C8 -114.7(2) . .
C17 Nd1 C13 C8 76.48(16) 2_756 .
C16 Nd1 C13 C8 101.13(16) 2_756 .
C18 Nd1 C13 C8 48.57(16) 2_756 .
C20 Nd1 C13 C8 100.69(17) 2_756 .
C2 Nd1 C13 C8 -75.06(16) . .
C7 Nd1 C13 C8 -36.01(14) . .
C19 Nd1 C13 C8 61.2(2) 2_756 .
Nd1 Nd1 C13 C8 -178.46(14) 2_756 .
O1 Nd1 C13 C1 48.83(18) . .
C17 Nd1 C13 C1 -168.85(16) 2_756 .
C16 Nd1 C13 C1 -144.20(15) 2_756 .
C18 Nd1 C13 C1 163.24(15) 2_756 .
C20 Nd1 C13 C1 -144.64(14) 2_756 .
C2 Nd1 C13 C1 39.61(14) . .
C8 Nd1 C13 C1 114.7(2) . .
C7 Nd1 C13 C1 78.66(16) . .
C19 Nd1 C13 C1 175.88(15) 2_756 .
Nd1 Nd1 C13 C1 -63.78(15) 2_756 .
C1 Si1 C16 C17 135.1(2) . .
C15 Si1 C16 C17 9.2(2) . .
C14 Si1 C16 C17 -104.6(2) . .
C1 Si1 C16 C20 -54.0(2) . .
C15 Si1 C16 C20 -179.9(2) . .
C14 Si1 C16 C20 66.3(2) . .
C1 Si1 C16 Nd1 42.99(18) . 2_756
C15 Si1 C16 Nd1 -82.90(16) . 2_756
C14 Si1 C16 Nd1 163.30(14) . 2_756
C20 C16 C17 C18 0.5(4) . .
Si1 C16 C17 C18 171.8(2) . .
Nd1 C16 C17 C18 -67.0(2) 2_756 .
C20 C16 C17 Nd1 67.5(2) . 2_756
Si1 C16 C17 Nd1 -121.19(18) . 2_756
C16 C17 C18 B1 -7.9(4) . .
Nd1 C17 C18 B1 -73.4(2) 2_756 .
C16 C17 C18 Nd1 65.5(2) . 2_756
N1 B1 C18 C17 -169.9(3) . .
C19 B1 C18 C17 12.2(4) . .
N1 B1 C18 Nd1 124.2(3) . 2_756
C19 B1 C18 Nd1 -53.6(2) . 2_756
N1 B1 C19 C20 171.6(3) . .
C18 B1 C19 C20 -10.6(4) . .
N1 B1 C19 Nd1 -126.9(3) . 2_756
C18 B1 C19 Nd1 50.9(2) . 2_756
B1 C19 C20 C16 4.5(4) . .
Nd1 C19 C20 C16 -62.1(2) 2_756 .
B1 C19 C20 Nd1 66.6(2) . 2_756
C17 C16 C20 C19 1.3(4) . .
Si1 C16 C20 C19 -170.2(2) . .
Nd1 C16 C20 C19 66.3(2) 2_756 .
C17 C16 C20 Nd1 -65.1(2) . 2_756
Si1 C16 C20 Nd1 123.45(17) . 2_756
B1 N1 C21 C22 79.8(4) . .
C23 N1 C21 C22 -98.2(4) . .
B1 N1 C23 C24 -117.5(4) . .
C21 N1 C23 C24 60.4(5) . .
C28 O1 C25 C26 41.4(3) . .
Nd1 O1 C25 C26 -135.9(2) . .
O1 C25 C26 C27 -28.1(4) . .
C25 C26 C27 C28 4.7(4) . .
C25 O1 C28 C27 -38.3(3) . .
Nd1 O1 C28 C27 139.1(2) . .
C26 C27 C28 O1 20.1(4) . .
