#------------------------------------------------------------------------------
#$Date: 2021-12-18 00:56:00 +0200 (Sat, 18 Dec 2021) $
#$Revision: 271506 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/94/7129411.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_7129411
loop_
_publ_author_name
'Kirkina, Vladislava A.'
'Kissel, Alexander'
'Selikhov, Alexander N.'
'Nelyubina, Yulia V.'
'Filippov, Oleg A.'
'Belkova, Natalia'
'Trifonov, Alexander'
'Shubina, Elena'
_publ_section_title
;
 Amine--Boranes Reactions Promoted by Lanthanide(II) Ions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06401K
_journal_year                    2022
_chemical_formula_moiety         'C28 H104 B8 N12 Sm4'
_chemical_formula_sum            'C28 H104 B8 N12 Sm4'
_chemical_formula_weight         1297.11
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2021-10-23 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                104.319(4)
_cell_angle_beta                 107.514(4)
_cell_angle_gamma                108.505(3)
_cell_formula_units_Z            1
_cell_length_a                   9.7159(17)
_cell_length_b                   13.065(2)
_cell_length_c                   13.542(2)
_cell_measurement_reflns_used    1064
_cell_measurement_temperature    120
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     1438.5(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1301
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_number            5650
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.704
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.051
_exptl_absorpt_correction_T_max  0.023686
_exptl_absorpt_correction_T_min  0.004570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2008/2 (Bruker,2010) was used for absorption correction.

Final HKLF 4 output contains 67884 reflections, Rint = 0.2642
 (14434 with I > 3sig(I), Rint = 0.1301)
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       prism
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.777
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         5650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0803P)²+28.2984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.2077
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3809
_reflns_number_total             5650
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06401k2.cif
_cod_data_source_block           SmDMAB
_cod_original_cell_volume        1438.6(4)
_cod_database_code               7129411
_shelxl_version_number           2014/6
_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   0.823
_shelx_estimated_absorpt_t_min   0.582
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H,H,H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 B1(H1D,H1E,H1F), B2(H2D,H2E,H2F), B3(H3D,H3E,H3F), B4(H4D,H4E,H4F)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C11(H11A,H11C,
 H11B), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_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
Sm1 Sm 0.49876(9) 0.60410(7) 0.40077(7) 0.0384(3) Uani 1 1 d . . . . .
Sm2 Sm 0.13609(10) 0.14813(7) 0.15455(7) 0.0402(3) Uani 1 1 d . . . . .
N1 N 0.2859(18) 0.6149(13) 0.4821(13) 0.051(4) Uani 1 1 d . . . . .
N2 N 0.0820(18) 0.3085(13) 0.0867(11) 0.050(4) Uani 1 1 d . . . . .
N3 N 0.0614(18) 0.1142(13) 0.3138(11) 0.051(4) Uani 1 1 d . . . . .
N4 N 0.3515(16) 0.0950(12) 0.1041(11) 0.044(3) Uani 1 1 d . . . . .
N5 N 0.4396(17) 0.7612(15) 0.3024(14) 0.059(4) Uani 1 1 d . . . . .
N6 N 0.6521(19) 0.6383(12) 0.2553(13) 0.050(4) Uani 1 1 d . . . . .
C1 C 0.317(2) 0.7222(18) 0.5692(18) 0.063(5) Uani 1 1 d . . . . .
H1A H 0.4271 0.7566 0.6249 0.095 Uiso 1 1 calc R U . . .
H1B H 0.2440 0.7040 0.6057 0.095 Uiso 1 1 calc R U . . .
H1C H 0.2995 0.7777 0.5353 0.095 Uiso 1 1 calc R U . . .
C2 C 0.1198(19) 0.564(2) 0.4050(17) 0.060(5) Uani 1 1 d . . . . .
H2A H 0.1014 0.6145 0.3652 0.089 Uiso 1 1 calc R U . . .
H2B H 0.0529 0.5545 0.4466 0.089 Uiso 1 1 calc R U . . .
H2C H 0.0928 0.4870 0.3509 0.089 Uiso 1 1 calc R U . . .
C3 C -0.055(2) 0.3285(18) 0.0912(17) 0.058(5) Uani 1 1 d . . . . .
H3A H -0.0825 0.3044 0.1484 0.087 Uiso 1 1 calc R U . . .
H3B H -0.1462 0.2829 0.0182 0.087 Uiso 1 1 calc R U . . .
H3C H -0.0301 0.4116 0.1099 0.087 Uiso 1 1 calc R U . . .
C4 C 0.096(2) 0.3030(16) -0.0211(15) 0.053(4) Uani 1 1 d . . . . .
H4A H 0.1706 0.2690 -0.0292 0.079 Uiso 1 1 calc R U . . .
H4B H 0.1356 0.3819 -0.0213 0.079 Uiso 1 1 calc R U . . .
H4C H -0.0087 0.2544 -0.0835 0.079 Uiso 1 1 calc R U . . .
C5 C -0.021(2) 0.184(2) 0.3425(16) 0.064(6) Uani 1 1 d . . . . .
H5A H -0.1327 0.1461 0.2880 0.096 Uiso 1 1 calc R U . . .
H5B H 0.0301 0.2617 0.3413 0.096 Uiso 1 1 calc R U . . .
H5C H -0.0168 0.1928 0.4174 0.096 Uiso 1 1 calc R U . . .
C6 C -0.030(3) -0.0006(19) 0.3065(17) 0.068(6) Uani 1 1 d . . . . .
H6A H -0.1328 -0.0369 0.2416 0.102 Uiso 1 1 calc R U . . .
H6B H -0.0481 0.0055 0.3748 0.102 Uiso 1 1 calc R U . . .
H6C H 0.0287 -0.0486 0.2984 0.102 Uiso 1 1 calc R U . . .
C7 C 0.435(2) 0.0363(17) 0.1619(16) 0.056(5) Uani 1 1 d . . . . .
H7A H 0.5256 0.0943 0.2315 0.084 Uiso 1 1 calc R U . . .
H7B H 0.4740 -0.0045 0.1134 0.084 Uiso 1 1 calc R U . . .
H7C H 0.3616 -0.0201 0.1792 0.084 Uiso 1 1 calc R U . . .
C8 C 0.467(3) 0.1821(17) 0.0823(18) 0.062(5) Uani 1 1 d . . . . .
H8A H 0.4111 0.2162 0.0368 0.093 Uiso 1 1 calc R U . . .
H8B H 0.5170 0.1440 0.0422 0.093 Uiso 1 1 calc R U . . .
H8C H 0.5490 0.2438 0.1536 0.093 Uiso 1 1 calc R U . . .
C9 C 0.567(3) 0.8035(18) 0.2634(18) 0.066(6) Uani 1 1 d . . . . .
H9A H 0.6709 0.8519 0.3284 0.079 Uiso 1 1 calc R U . . .
H9B H 0.5433 0.8520 0.2208 0.079 Uiso 1 1 calc R U . . .
C10 C 0.574(2) 0.6957(18) 0.1871(16) 0.056(5) Uani 1 1 d . . . . .
H10A H 0.4647 0.6385 0.1332 0.068 Uiso 1 1 calc R U . . .
H10B H 0.6349 0.7210 0.1439 0.068 Uiso 1 1 calc R U . . .
C11 C 0.282(3) 0.715(2) 0.217(2) 0.077(7) Uani 1 1 d . . . . .
H11A H 0.2049 0.6961 0.2502 0.116 Uiso 1 1 calc R U . . .
H11C H 0.2629 0.6438 0.1589 0.116 Uiso 1 1 calc R U . . .
H11B H 0.2714 0.7725 0.1850 0.116 Uiso 1 1 calc R U . . .
C12 C 0.457(3) 0.8686(19) 0.3906(17) 0.068(6) Uani 1 1 d . . . . .
H12A H 0.3826 0.8446 0.4248 0.102 Uiso 1 1 calc R U . . .
H12B H 0.4323 0.9215 0.3553 0.102 Uiso 1 1 calc R U . . .
H12C H 0.5661 0.9088 0.4484 0.102 Uiso 1 1 calc R U . . .
C13 C 0.821(2) 0.7072(19) 0.3222(18) 0.062(5) Uani 1 1 d . . . . .
H13A H 0.8387 0.7809 0.3760 0.093 Uiso 1 1 calc R U . . .
H13B H 0.8748 0.7234 0.2734 0.093 Uiso 1 1 calc R U . . .
H13C H 0.8644 0.6640 0.3627 0.093 Uiso 1 1 calc R U . . .
C14 C 0.624(3) 0.5252(17) 0.1728(16) 0.063(5) Uani 1 1 d . . . . .
H14A H 0.6564 0.4779 0.2131 0.095 Uiso 1 1 calc R U . . .
H14B H 0.6875 0.5410 0.1295 0.095 Uiso 1 1 calc R U . . .
H14C H 0.5110 0.4827 0.1221 0.095 Uiso 1 1 calc R U . . .
B1 B 0.329(2) 0.5335(15) 0.5362(15) 0.038(4) Uani 1 1 d . . . . .
H1D H 0.3118 0.4624 0.4528 0.046 Uiso 1 1 d R U . . .
H1E H 0.4478 0.5291 0.5977 0.046 Uiso 1 1 d R U . . .
H1F H 0.2638 0.5088 0.5944 0.046 Uiso 1 1 d R U . . .
B2 B 0.248(2) 0.3930(17) 0.1916(15) 0.046(4) Uani 1 1 d . . . . .
H2D H 0.2964 0.4062 0.2846 0.056 Uiso 1 1 d R U . . .
H2E H 0.2821 0.3242 0.1728 0.056 Uiso 1 1 d R U . . .
H2F H 0.2740 0.4751 0.1743 0.056 Uiso 1 1 d R U . . .
B3 B 0.240(2) 0.1653(16) 0.3864(15) 0.046(5) Uani 1 1 d . . . . .
H3D H 0.2667 0.1951 0.4713 0.055 Uiso 1 1 d R U . . .
H3E H 0.2711 0.2572 0.3708 0.055 Uiso 1 1 d R U . . .
H3F H 0.2856 0.0939 0.3552 0.055 Uiso 1 1 d R U . . .
B4 B 0.204(2) 0.0081(18) -0.0049(16) 0.046(5) Uani 1 1 d . . . . .
H4D H 0.1185 0.0548 -0.0348 0.056 Uiso 1 1 d R U . . .
H4E H 0.1380 -0.0375 0.0463 0.056 Uiso 1 1 d R U . . .
H4F H 0.2597 -0.0323 -0.0628 0.056 Uiso 1 1 d R U . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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
N1 Sm1 N5 88.2(5) . . ?
N1 Sm1 N6 153.7(4) . . ?
N1 Sm1 B1 31.2(4) . . ?
N1 Sm1 B1 117.6(5) . 2_666 ?
N1 Sm1 H1D 46.3 . . ?
N1 Sm1 B2 92.0(5) . . ?
N1 Sm1 H2D 82.9 . . ?
N5 Sm1 N6 66.5(5) . . ?
N5 Sm1 B1 153.9(5) . 2_666 ?
N5 Sm1 B1 119.4(5) . . ?
N5 Sm1 H1D 127.9 . . ?
N5 Sm1 B2 92.3(5) . . ?
N5 Sm1 H2D 110.3 . . ?
N6 Sm1 B1 88.3(5) . 2_666 ?
N6 Sm1 B1 171.8(5) . . ?
N6 Sm1 H1D 148.2 . . ?
N6 Sm1 B2 82.2(5) . . ?
N6 Sm1 H2D 98.6 . . ?
B1 Sm1 B1 86.4(5) 2_666 . ?
B1 Sm1 H1D 77.2 2_666 . ?
B1 Sm1 H1D 23.9 . . ?
B1 Sm1 B2 91.6(5) . . ?
B1 Sm1 B2 90.5(5) 2_666 . ?
B1 Sm1 H2D 78.6 2_666 . ?
B1 Sm1 H2D 74.3 . . ?
H1D Sm1 H2D 51.2 . . ?
B2 Sm1 H1D 70.0 . . ?
B2 Sm1 H2D 20.6 . . ?
N2 Sm2 N4 113.7(5) . . ?
N2 Sm2 B2 33.3(5) . . ?
N2 Sm2 H2E 44.3 . . ?
N2 Sm2 B3 124.9(5) . . ?
N2 Sm2 H3E 101.8 . . ?
N2 Sm2 B4 108.7(5) . . ?
N2 Sm2 B4 86.1(5) . 2 ?
N2 Sm2 H4D 86.5 . . ?
N2 Sm2 H4E 129.4 . . ?
N3 Sm2 N2 118.4(5) . . ?
N3 Sm2 N4 124.0(5) . . ?
N3 Sm2 B2 109.6(5) . . ?
N3 Sm2 H2E 120.5 . . ?
N3 Sm2 B3 31.5(5) . . ?
N3 Sm2 H3E 46.5 . . ?
N3 Sm2 B4 85.7(5) . 2 ?
N3 Sm2 B4 131.2(6) . . ?
N3 Sm2 H4D 145.6 . . ?
N3 Sm2 H4E 106.7 . . ?
N4 Sm2 B2 102.4(5) . . ?
N4 Sm2 H2E 84.5 . . ?
N4 Sm2 B3 99.9(5) . . ?
N4 Sm2 H3E 104.7 . . ?
N4 Sm2 B4 117.4(5) . 2 ?
N4 Sm2 B4 32.4(5) . . ?
N4 Sm2 H4D 52.6 . . ?
N4 Sm2 H4E 45.7 . . ?
B2 Sm2 H2E 18.0 . . ?
B2 Sm2 B3 99.6(5) . . ?
B2 Sm2 H3E 74.7 . . ?
B2 Sm2 B4 118.3(6) . 2 ?
B2 Sm2 H4D 104.0 . . ?
B2 Sm2 H4E 141.9 . . ?
H2E Sm2 H3E 78.2 . . ?
H2E Sm2 H4D 93.9 . . ?
H2E Sm2 H4E 125.9 . . ?
B3 Sm2 H2E 102.0 . . ?
B3 Sm2 H3E 24.9 . . ?
B3 Sm2 B4 116.1(5) . 2 ?
B3 Sm2 H4D 146.9 . . ?
B3 Sm2 H4E 105.5 . . ?
H3E Sm2 H4D 157.0 . . ?
H3E Sm2 H4E 126.5 . . ?
B4 Sm2 B2 116.8(6) . . ?
B4 Sm2 H2E 129.7 2 . ?
B4 Sm2 H2E 101.5 . . ?
B4 Sm2 B3 122.1(6) . . ?
B4 Sm2 H3E 129.6 2 . ?
B4 Sm2 H3E 135.0 . . ?
B4 Sm2 B4 85.4(5) . 2 ?
B4 Sm2 H4D 71.9 2 . ?
B4 Sm2 H4D 25.1 . . ?
B4 Sm2 H4E 75.1 2 . ?
B4 Sm2 H4E 25.2 . . ?
H4D Sm2 H4E 43.1 . . ?
C1 N1 Sm1 121.0(11) . . ?
C1 N1 B1 109.5(14) . . ?
C2 N1 Sm1 118.5(11) . . ?
C2 N1 C1 107.8(15) . . ?
C2 N1 B1 112.7(14) . . ?
B1 N1 Sm1 85.0(10) . . ?
C3 N2 Sm2 118.1(10) . . ?
C3 N2 C4 112.3(14) . . ?
C3 N2 B2 115.9(15) . . ?
C4 N2 Sm2 113.6(11) . . ?
C4 N2 B2 111.3(14) . . ?
B2 N2 Sm2 82.6(9) . . ?
C5 N3 Sm2 109.9(11) . . ?
C5 N3 B3 116.2(15) . . ?
C6 N3 Sm2 122.2(11) . . ?
C6 N3 C5 106.0(16) . . ?
C6 N3 B3 115.0(16) . . ?
B3 N3 Sm2 87.2(10) . . ?
C7 N4 Sm2 122.4(11) . . ?
C7 N4 C8 108.2(14) . . ?
C7 N4 B4 112.3(14) . . ?
C8 N4 Sm2 117.7(11) . . ?
C8 N4 B4 111.4(14) . . ?
B4 N4 Sm2 82.0(9) . . ?
C9 N5 Sm1 107.7(11) . . ?
C9 N5 C12 106.1(16) . . ?
C11 N5 Sm1 113.8(11) . . ?
C11 N5 C9 113.5(17) . . ?
C11 N5 C12 105.5(17) . . ?
C12 N5 Sm1 110.0(11) . . ?
C10 N6 Sm1 106.4(10) . . ?
C13 N6 Sm1 108.6(11) . . ?
C13 N6 C10 113.8(14) . . ?
C13 N6 C14 109.7(16) . . ?
C14 N6 Sm1 112.3(10) . . ?
C14 N6 C10 106.0(15) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 H9A 109.9 . . ?
N5 C9 H9B 109.9 . . ?
N5 C9 C10 108.7(16) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
N6 C10 C9 111.3(15) . . ?
N6 C10 H10A 109.4 . . ?
N6 C10 H10B 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N5 C11 H11A 109.5 . . ?
N5 C11 H11C 109.5 . . ?
N5 C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
N5 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
N5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 H13A 109.5 . . ?
N6 C13 H13B 109.5 . . ?
N6 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N6 C14 H14A 109.5 . . ?
N6 C14 H14B 109.5 . . ?
N6 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Sm1 B1 Sm1 93.6(5) 2_666 . ?
Sm1 B1 H1D 59.8 . . ?
Sm1 B1 H1D 71.3 2_666 . ?
Sm1 B1 H1E 30.7 2_666 . ?
Sm1 B1 H1E 89.8 . . ?
Sm1 B1 H1F 177.6 . . ?
Sm1 B1 H1F 87.0 2_666 . ?
N1 B1 Sm1 157.3(12) . 2_666 ?
N1 B1 Sm1 63.8(8) . . ?
N1 B1 H1D 96.6 . . ?
N1 B1 H1E 139.4 . . ?
N1 B1 H1F 115.5 . . ?
H1D B1 H1E 95.4 . . ?
H1D B1 H1F 122.6 . . ?
H1E B1 H1F 89.5 . . ?
Sm1 B2 H2D 48.2 . . ?
Sm1 B2 H2E 113.7 . . ?
Sm1 B2 H2F 69.0 . . ?
Sm2 B2 Sm1 129.5(7) . . ?
Sm2 B2 H2D 84.0 . . ?
Sm2 B2 H2E 40.1 . . ?
Sm2 B2 H2F 160.6 . . ?
N2 B2 Sm1 159.8(13) . . ?
N2 B2 Sm2 64.1(8) . . ?
N2 B2 H2D 133.4 . . ?
N2 B2 H2E 86.2 . . ?
N2 B2 H2F 100.0 . . ?
H2D B2 H2E 90.2 . . ?
H2D B2 H2F 115.4 . . ?
H2E B2 H2F 133.2 . . ?
Sm2 B3 H3D 160.7 . . ?
Sm2 B3 H3E 62.9 . . ?
Sm2 B3 H3F 84.0 . . ?
N3 B3 Sm2 61.4(8) . . ?
N3 B3 H3D 112.9 . . ?
N3 B3 H3E 94.9 . . ?
N3 B3 H3F 107.1 . . ?
H3D B3 H3E 101.0 . . ?
H3D B3 H3F 115.0 . . ?
H3E B3 H3F 124.4 . . ?
Sm2 B4 Sm2 94.6(5) . 2 ?
Sm2 B4 H4D 63.3 2 . ?
Sm2 B4 H4D 60.0 . . ?
Sm2 B4 H4E 61.7 . . ?
Sm2 B4 H4E 69.8 2 . ?
Sm2 B4 H4F 97.0 2 . ?
Sm2 B4 H4F 167.5 . . ?
N4 B4 Sm2 158.2(11) . 2 ?
N4 B4 Sm2 65.6(8) . . ?
N4 B4 H4D 109.9 . . ?
N4 B4 H4E 91.8 . . ?
N4 B4 H4F 103.6 . . ?
H4D B4 H4E 98.1 . . ?
H4D B4 H4F 122.0 . . ?
H4E B4 H4F 127.1 . . ?
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
Sm1 N1 2.643(15) . ?
Sm1 N5 2.821(14) . ?
Sm1 N6 2.843(14) . ?
Sm1 B1 2.925(17) 2_666 ?
Sm1 B1 2.934(18) . ?
Sm1 H1D 2.5506 . ?
Sm1 B2 3.045(18) . ?
Sm1 H2D 2.4346 . ?
Sm2 N2 2.621(14) . ?
Sm2 N3 2.566(14) . ?
Sm2 N4 2.622(14) . ?
Sm2 B2 2.89(2) . ?
Sm2 H2E 2.1915 . ?
Sm2 B3 2.920(18) . ?
Sm2 H3E 2.6013 . ?
Sm2 B4 2.851(17) . ?
Sm2 B4 2.974(19) 2 ?
Sm2 H4D 2.4792 . ?
Sm2 H4E 2.5133 . ?
N1 C1 1.47(3) . ?
N1 C2 1.45(2) . ?
N1 B1 1.53(2) . ?
N2 C3 1.45(2) . ?
N2 C4 1.49(2) . ?
N2 B2 1.60(2) . ?
N3 C5 1.46(2) . ?
N3 C6 1.44(2) . ?
N3 B3 1.53(2) . ?
N4 C7 1.47(2) . ?
N4 C8 1.48(2) . ?
N4 B4 1.54(2) . ?
N5 C9 1.49(2) . ?
N5 C11 1.43(3) . ?
N5 C12 1.53(3) . ?
N6 C10 1.51(2) . ?
N6 C13 1.45(2) . ?
N6 C14 1.50(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
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 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.56(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11B 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
B1 Sm1 2.925(17) 2_666 ?
B1 H1D 1.1965 . ?
B1 H1E 1.2291 . ?
B1 H1F 1.1959 . ?
B2 H2D 1.1493 . ?
B2 H2E 1.0507 . ?
B2 H2F 1.1200 . ?
B3 H3D 1.0366 . ?
B3 H3E 1.2293 . ?
B3 H3F 1.1968 . ?
B4 Sm2 2.974(19) 2 ?
B4 H4D 1.2141 . ?
B4 H4E 1.2160 . ?
B4 H4F 1.1881 . ?
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
Sm1 N1 B1 Sm1 4(3) . . . 2_666 ?
Sm1 N5 C9 C10 53.3(17) . . . . ?
Sm1 N6 C10 C9 49.9(17) . . . . ?
Sm2 N2 B2 Sm1 -137(3) . . . . ?
Sm2 N4 B4 Sm2 -26(3) . . . 2 ?
N5 C9 C10 N6 -75(2) . . . . ?
C1 N1 B1 Sm1 -117(3) . . . 2_666 ?
C1 N1 B1 Sm1 -121.2(13) . . . . ?
C2 N1 B1 Sm1 123(3) . . . 2_666 ?
C2 N1 B1 Sm1 118.9(14) . . . . ?
C3 N2 B2 Sm1 -19(4) . . . . ?
C3 N2 B2 Sm2 117.6(13) . . . . ?
C4 N2 B2 Sm1 111(3) . . . . ?
C4 N2 B2 Sm2 -112.4(13) . . . . ?
C5 N3 B3 Sm2 -110.8(14) . . . . ?
C6 N3 B3 Sm2 124.5(15) . . . . ?
C7 N4 B4 Sm2 96(4) . . . 2 ?
C7 N4 B4 Sm2 121.8(13) . . . . ?
C8 N4 B4 Sm2 -142(3) . . . 2 ?
C8 N4 B4 Sm2 -116.7(13) . . . . ?
C11 N5 C9 C10 -74(2) . . . . ?
C12 N5 C9 C10 171.0(15) . . . . ?
C13 N6 C10 C9 -70(2) . . . . ?
C14 N6 C10 C9 169.6(16) . . . . ?
