#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:16:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179102 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/64/4306427.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_4306427
loop_
_publ_author_name
'Chengfu Pi'
'Li Wan'
'Yingying Gu'
'Wenjun Zheng'
'Linhong Weng'
'Zhenxia Chen'
'Limin Wu'
_publ_section_title
;
1,2,4-Diazaphospholide Complexes of Samarium(III)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9739
_journal_page_last               9741
_journal_paper_doi               10.1021/ic801247t
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C84 H60 N12 P6 Sm2'
_chemical_formula_weight         1723.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.856(5)
_cell_angle_beta                 102.917(5)
_cell_angle_gamma                108.119(5)
_cell_formula_units_Z            1
_cell_length_a                   12.132(5)
_cell_length_b                   13.450(6)
_cell_length_c                   15.012(6)
_cell_measurement_reflns_used    1002
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.860
_cell_measurement_theta_min      2.566
_cell_volume                     2035.8(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8401
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        4.78
_exptl_absorpt_coefficient_mu    1.596
_exptl_absorpt_correction_T_max  0.8315
_exptl_absorpt_correction_T_min  0.7957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.311
_refine_diff_density_min         -1.870
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7009
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0493
_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)+(0.0861P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                5648
_reflns_number_total             7009
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801247t_si_008.cif
_cod_data_source_block           f80522b1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306427
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.85967(2) 0.50235(2) 0.54866(2) 0.03536(12) Uani 1 1 d . . .
N1 N 0.9268(4) 0.3575(4) 0.4213(3) 0.0420(11) Uani 1 1 d . . .
N2 N 1.0014(4) 0.3825(4) 0.5176(4) 0.0415(11) Uani 1 1 d . . .
N3 N 0.6452(4) 0.4380(4) 0.4523(4) 0.0407(11) Uani 1 1 d . . .
N4 N 0.7105(4) 0.5504(4) 0.4679(4) 0.0426(11) Uani 1 1 d . . .
N5 N 0.8488(4) 0.5240(4) 0.7102(4) 0.0445(11) Uani 1 1 d . . .
N6 N 0.9126(4) 0.6337(4) 0.7200(3) 0.0434(11) Uani 1 1 d . . .
P1 P 0.78757(15) 0.21840(14) 0.47810(13) 0.0470(4) Uani 1 1 d . . .
P2 P 0.48601(17) 0.48596(17) 0.34578(15) 0.0605(5) Uani 1 1 d . . .
P3 P 0.9264(2) 0.66340(19) 0.90264(13) 0.0707(6) Uani 1 1 d . . .
C1 C 0.9437(5) 0.3160(5) 0.5573(4) 0.0375(12) Uani 1 1 d . . .
C2 C 1.0113(5) 0.3290(5) 0.6573(5) 0.0431(14) Uani 1 1 d . . .
C3 C 1.1332(6) 0.4063(7) 0.7127(5) 0.0645(19) Uani 1 1 d . . .
H3A H 1.1748 0.4530 0.6864 0.077 Uiso 1 1 calc R . .
C4 C 1.1970(7) 0.4171(8) 0.8073(6) 0.080(2) Uani 1 1 d . . .
H4A H 1.2804 0.4696 0.8426 0.096 Uiso 1 1 calc R . .
C5 C 1.1390(8) 0.3527(8) 0.8478(6) 0.076(2) Uani 1 1 d . . .
H5A H 1.1807 0.3618 0.9121 0.091 Uiso 1 1 calc R . .
C6 C 1.0170(8) 0.2726(8) 0.7932(7) 0.079(2) Uani 1 1 d . . .
H6A H 0.9764 0.2258 0.8198 0.095 Uiso 1 1 calc R . .
C7 C 0.9550(7) 0.2616(7) 0.6998(6) 0.067(2) Uani 1 1 d . . .
H7A H 0.8724 0.2071 0.6640 0.080 Uiso 1 1 calc R . .
C8 C 0.8126(5) 0.2714(5) 0.3889(4) 0.0404(13) Uani 1 1 d . . .
C9 C 0.7229(6) 0.2311(5) 0.2864(5) 0.0491(15) Uani 1 1 d . . .
C10 C 0.6088(7) 0.1357(6) 0.2475(5) 0.0650(19) Uani 1 1 d . . .
H10A H 0.5892 0.0965 0.2862 0.078 Uiso 1 1 calc R . .
C11 C 0.5249(8) 0.0990(7) 0.1525(6) 0.080(2) Uani 1 1 d . . .
H11A H 0.4482 0.0359 0.1281 0.095 Uiso 1 1 calc R . .
C12 C 0.5517(9) 0.1536(8) 0.0925(6) 0.089(3) Uani 1 1 d . . .
H12A H 0.4935 0.1286 0.0284 0.107 Uiso 1 1 calc R . .
C13 C 0.6645(9) 0.2446(9) 0.1283(7) 0.099(3) Uani 1 1 d . . .
H13A H 0.6847 0.2800 0.0871 0.118 Uiso 1 1 calc R . .
C14 C 0.7511(7) 0.2861(7) 0.2263(6) 0.071(2) Uani 1 1 d . . .
H14A H 0.8270 0.3501 0.2507 0.085 Uiso 1 1 calc R . .
C15 C 0.6414(6) 0.5879(6) 0.4168(5) 0.0493(15) Uani 1 1 d . . .
C16 C 0.7012(6) 0.7070(6) 0.4246(6) 0.0566(17) Uani 1 1 d . . .
C17 C 0.8020(7) 0.7915(7) 0.5075(7) 0.073(2) Uani 1 1 d . . .
H17A H 0.8336 0.7754 0.5607 0.088 Uiso 1 1 calc R . .
C18 C 0.8597(9) 0.9035(8) 0.5140(9) 0.099(3) Uani 1 1 d . . .
H18A H 0.9299 0.9607 0.5707 0.119 Uiso 1 1 calc R . .
C19 C 0.8121(10) 0.9271(10) 0.4372(11) 0.106(4) Uani 1 1 d . . .
H19A H 0.8485 1.0013 0.4414 0.127 Uiso 1 1 calc R . .
C20 C 0.7124(10) 0.8434(10) 0.3548(10) 0.113(4) Uani 1 1 d . . .
H20A H 0.6811 0.8598 0.3017 0.136 Uiso 1 1 calc R . .
C21 C 0.6558(8) 0.7339(8) 0.3476(8) 0.089(3) Uani 1 1 d . . .
H21A H 0.5862 0.6773 0.2901 0.107 Uiso 1 1 calc R . .
C22 C 0.5258(5) 0.3917(5) 0.3895(5) 0.0455(14) Uani 1 1 d . . .
C23 C 0.4423(6) 0.2730(6) 0.3634(5) 0.0536(16) Uani 1 1 d . . .
C24 C 0.3313(7) 0.2117(7) 0.2782(6) 0.073(2) Uani 1 1 d . . .
H24A H 0.3089 0.2481 0.2392 0.087 Uiso 1 1 calc R . .
C25 C 0.2534(8) 0.0960(8) 0.2508(8) 0.089(3) Uani 1 1 d . . .
H25A H 0.1798 0.0555 0.1938 0.106 Uiso 1 1 calc R . .
C26 C 0.2865(8) 0.0438(7) 0.3081(8) 0.093(3) Uani 1 1 d . . .
H26A H 0.2353 -0.0334 0.2892 0.111 Uiso 1 1 calc R . .
C27 C 0.3948(8) 0.1024(7) 0.3943(8) 0.086(3) Uani 1 1 d . . .
H27A H 0.4158 0.0656 0.4335 0.104 Uiso 1 1 calc R . .
C28 C 0.4710(6) 0.2172(6) 0.4208(6) 0.0629(18) Uani 1 1 d . . .
H28A H 0.5434 0.2574 0.4788 0.075 Uiso 1 1 calc R . .
C29 C 0.9591(6) 0.7155(6) 0.8155(5) 0.0537(16) Uani 1 1 d . . .
C30 C 1.0314(7) 0.8390(6) 0.8378(5) 0.0633(18) Uani 1 1 d . . .
C31 C 1.0412(8) 0.8707(7) 0.7642(6) 0.079(2) Uani 1 1 d . . .
H31A H 1.0025 0.8147 0.6966 0.095 Uiso 1 1 calc R . .
C32 C 1.1095(9) 0.9884(8) 0.7870(8) 0.100(3) Uani 1 1 d . . .
H32A H 1.1174 1.0087 0.7346 0.120 Uiso 1 1 calc R . .
C33 C 1.1628(11) 1.0707(8) 0.8834(9) 0.122(4) Uani 1 1 d . . .
H33A H 1.2031 1.1488 0.8985 0.146 Uiso 1 1 calc R . .
C34 C 1.1570(14) 1.0381(13) 0.9574(12) 0.160(5) Uani 1 1 d U . .
H34A H 1.1972 1.0942 1.0249 0.192 Uiso 1 1 calc R . .
C35 C 1.0920(13) 0.9217(10) 0.9358(9) 0.132(4) Uani 1 1 d U . .
H35A H 1.0902 0.9009 0.9888 0.159 Uiso 1 1 calc R . .
C36 C 0.8487(6) 0.5238(6) 0.7992(5) 0.0513(15) Uani 1 1 d . . .
C37 C 0.7830(7) 0.4139(6) 0.8030(5) 0.0588(18) Uani 1 1 d . . .
C38 C 0.6854(8) 0.3211(7) 0.7190(6) 0.070(2) Uani 1 1 d . . .
H38A H 0.6607 0.3273 0.6586 0.084 Uiso 1 1 calc R . .
C39 C 0.6240(9) 0.2188(8) 0.7237(8) 0.094(3) Uani 1 1 d . . .
H39A H 0.5571 0.1572 0.6669 0.113 Uiso 1 1 calc R . .
C40 C 0.6613(11) 0.2072(10) 0.8122(10) 0.104(3) Uani 1 1 d . . .
H40A H 0.6196 0.1379 0.8146 0.125 Uiso 1 1 calc R . .
C41 C 0.7551(12) 0.2937(11) 0.8928(10) 0.106(4) Uani 1 1 d . . .
H41A H 0.7802 0.2844 0.9515 0.127 Uiso 1 1 calc R . .
C42 C 0.8195(8) 0.4021(8) 0.8922(7) 0.080(2) Uani 1 1 d . . .
H42A H 0.8846 0.4637 0.9503 0.096 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 '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
N4 Sm1 N6 99.32(17) . . ?
N4 Sm1 N5 108.79(17) . . ?
N6 Sm1 N5 33.64(16) . . ?
N4 Sm1 N3 33.95(16) . . ?
N6 Sm1 N3 110.64(16) . . ?
N5 Sm1 N3 100.08(16) . . ?
N4 Sm1 N1 109.04(16) . 2_766 ?
N6 Sm1 N1 81.50(15) . 2_766 ?
N5 Sm1 N1 107.95(16) . 2_766 ?
N3 Sm1 N1 140.74(16) . 2_766 ?
N4 Sm1 N2 84.17(15) . 2_766 ?
N6 Sm1 N2 105.03(16) . 2_766 ?
N5 Sm1 N2 136.80(16) . 2_766 ?
N3 Sm1 N2 110.83(15) . 2_766 ?
N1 Sm1 N2 31.84(15) 2_766 2_766 ?
N4 Sm1 N1 114.54(16) . . ?
N6 Sm1 N1 145.08(15) . . ?
N5 Sm1 N1 130.49(15) . . ?
N3 Sm1 N1 102.52(15) . . ?
N1 Sm1 N1 79.68(16) 2_766 . ?
N2 Sm1 N1 71.79(15) 2_766 . ?
N4 Sm1 N2 144.17(16) . . ?
N6 Sm1 N2 115.84(15) . . ?
N5 Sm1 N2 104.55(15) . . ?
N3 Sm1 N2 127.05(15) . . ?
N1 Sm1 N2 71.71(15) 2_766 . ?
N2 Sm1 N2 80.43(16) 2_766 . ?
N1 Sm1 N2 29.67(14) . . ?
N4 Sm1 C8 103.06(16) . . ?
N6 Sm1 C8 152.05(17) . . ?
N5 Sm1 C8 121.16(16) . . ?
N3 Sm1 C8 80.59(15) . . ?
N1 Sm1 C8 106.36(15) 2_766 . ?
N2 Sm1 C8 93.77(16) 2_766 . ?
N1 Sm1 C8 26.76(14) . . ?
N2 Sm1 C8 46.56(14) . . ?
N4 Sm1 C1 148.08(16) . . ?
N6 Sm1 C1 106.19(16) . . ?
N5 Sm1 C1 83.93(16) . . ?
N3 Sm1 C1 116.57(15) . . ?
N1 Sm1 C1 93.64(15) 2_766 . ?
N2 Sm1 C1 106.84(15) 2_766 . ?
N1 Sm1 C1 46.56(14) . . ?
N2 Sm1 C1 26.48(14) . . ?
C8 Sm1 C1 47.54(15) . . ?
N4 Sm1 P1 117.26(13) . . ?
N6 Sm1 P1 121.61(12) . . ?
N5 Sm1 P1 89.63(12) . . ?
N3 Sm1 P1 84.98(12) . . ?
N1 Sm1 P1 121.35(11) 2_766 . ?
N2 Sm1 P1 121.60(11) 2_766 . ?
N1 Sm1 P1 49.81(11) . . ?
N2 Sm1 P1 49.65(11) . . ?
C8 Sm1 P1 31.53(12) . . ?
C1 Sm1 P1 31.60(11) . . ?
N4 Sm1 Sm1 118.99(12) . 2_766 ?
N6 Sm1 Sm1 117.32(11) . 2_766 ?
N5 Sm1 Sm1 129.11(12) . 2_766 ?
N3 Sm1 Sm1 129.25(12) . 2_766 ?
N1 Sm1 Sm1 41.47(10) 2_766 2_766 ?
N2 Sm1 Sm1 41.89(10) 2_766 2_766 ?
N1 Sm1 Sm1 38.20(11) . 2_766 ?
N2 Sm1 Sm1 38.54(10) . 2_766 ?
C8 Sm1 Sm1 64.91(11) . 2_766 ?
C1 Sm1 Sm1 64.98(10) . 2_766 ?
P1 Sm1 Sm1 83.84(3) . 2_766 ?
C8 N1 N2 112.3(5) . . ?
C8 N1 Sm1 169.7(4) . 2_766 ?
N2 N1 Sm1 74.6(3) . 2_766 ?
C8 N1 Sm1 89.0(3) . . ?
N2 N1 Sm1 75.8(3) . . ?
Sm1 N1 Sm1 100.32(16) 2_766 . ?
C1 N2 N1 113.0(5) . . ?
C1 N2 Sm1 170.1(4) . 2_766 ?
N1 N2 Sm1 73.6(3) . 2_766 ?
C1 N2 Sm1 89.5(3) . . ?
N1 N2 Sm1 74.5(3) . . ?
Sm1 N2 Sm1 99.57(16) 2_766 . ?
C22 N3 N4 112.2(4) . . ?
C22 N3 Sm1 173.1(4) . . ?
N4 N3 Sm1 71.0(3) . . ?
C15 N4 N3 113.1(5) . . ?
C15 N4 Sm1 169.6(4) . . ?
N3 N4 Sm1 75.0(3) . . ?
C36 N5 N6 112.6(5) . . ?
C36 N5 Sm1 171.5(4) . . ?
N6 N5 Sm1 72.8(3) . . ?
C29 N6 N5 112.8(5) . . ?
C29 N6 Sm1 171.2(4) . . ?
N5 N6 Sm1 73.6(3) . . ?
C8 P1 C1 86.9(3) . . ?
C8 P1 Sm1 62.89(18) . . ?
C1 P1 Sm1 63.61(17) . . ?
C15 P2 C22 86.8(3) . . ?
C29 P3 C36 86.7(3) . . ?
N2 C1 C2 119.8(5) . . ?
N2 C1 P1 113.6(4) . . ?
C2 C1 P1 126.6(4) . . ?
N2 C1 Sm1 64.0(3) . . ?
C2 C1 Sm1 118.2(4) . . ?
P1 C1 Sm1 84.79(19) . . ?
C3 C2 C7 116.5(6) . . ?
C3 C2 C1 122.3(5) . . ?
C7 C2 C1 121.2(6) . . ?
C2 C3 C4 121.8(7) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C5 C4 C3 120.4(7) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 119.2(7) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C7 C6 C5 120.2(7) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C6 C7 C2 121.9(7) . . ?
C6 C7 H7A 119.0 . . ?
C2 C7 H7A 119.0 . . ?
N1 C8 C9 119.3(5) . . ?
N1 C8 P1 114.1(4) . . ?
C9 C8 P1 126.6(4) . . ?
N1 C8 Sm1 64.2(3) . . ?
C9 C8 Sm1 117.1(4) . . ?
P1 C8 Sm1 85.6(2) . . ?
C14 C9 C10 118.7(6) . . ?
C14 C9 C8 120.8(6) . . ?
C10 C9 C8 120.5(6) . . ?
C11 C10 C9 120.5(7) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C12 121.3(8) . . ?
C10 C11 H11A 119.4 . . ?
C12 C11 H11A 119.4 . . ?
C13 C12 C11 118.8(7) . . ?
C13 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
C12 C13 C14 121.2(8) . . ?
C12 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C9 C14 C13 119.5(8) . . ?
C9 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
N4 C15 C16 118.8(6) . . ?
N4 C15 P2 113.9(5) . . ?
C16 C15 P2 127.3(5) . . ?
C17 C16 C21 118.2(7) . . ?
C17 C16 C15 120.8(6) . . ?
C21 C16 C15 121.0(7) . . ?
C16 C17 C18 120.8(8) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C19 C18 C17 119.4(10) . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
C20 C19 C18 119.9(9) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C21 121.0(10) . . ?
C19 C20 H20A 119.5 . . ?
C21 C20 H20A 119.5 . . ?
C20 C21 C16 120.6(9) . . ?
C20 C21 H21A 119.7 . . ?
C16 C21 H21A 119.7 . . ?
N3 C22 C23 120.2(5) . . ?
N3 C22 P2 114.0(4) . . ?
C23 C22 P2 125.8(5) . . ?
C28 C23 C24 118.0(7) . . ?
C28 C23 C22 121.2(6) . . ?
C24 C23 C22 120.9(7) . . ?
C23 C24 C25 120.9(8) . . ?
C23 C24 H24A 119.6 . . ?
C25 C24 H24A 119.6 . . ?
C26 C25 C24 119.2(8) . . ?
C26 C25 H25A 120.4 . . ?
C24 C25 H25A 120.4 . . ?
C25 C26 C27 121.7(8) . . ?
C25 C26 H26A 119.1 . . ?
C27 C26 H26A 119.1 . . ?
C26 C27 C28 118.5(9) . . ?
C26 C27 H27A 120.8 . . ?
C28 C27 H27A 120.8 . . ?
C23 C28 C27 121.8(7) . . ?
C23 C28 H28A 119.1 . . ?
C27 C28 H28A 119.1 . . ?
N6 C29 C30 118.8(6) . . ?
N6 C29 P3 114.3(5) . . ?
C30 C29 P3 126.9(5) . . ?
C31 C30 C35 118.3(8) . . ?
C31 C30 C29 121.9(6) . . ?
C35 C30 C29 119.7(8) . . ?
C30 C31 C32 121.0(8) . . ?
C30 C31 H31A 119.5 . . ?
C32 C31 H31A 119.5 . . ?
C33 C32 C31 120.4(10) . . ?
C33 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C32 C33 C34 118.5(11) . . ?
C32 C33 H33A 120.7 . . ?
C34 C33 H33A 120.7 . . ?
C33 C34 C35 121.5(14) . . ?
C33 C34 H34A 119.3 . . ?
C35 C34 H34A 119.3 . . ?
C30 C35 C34 120.1(12) . . ?
C30 C35 H35A 119.9 . . ?
C34 C35 H35A 119.9 . . ?
N5 C36 C37 120.1(6) . . ?
N5 C36 P3 113.5(5) . . ?
C37 C36 P3 126.3(5) . . ?
C38 C37 C42 118.8(7) . . ?
C38 C37 C36 121.1(6) . . ?
C42 C37 C36 120.1(7) . . ?
C37 C38 C39 120.5(8) . . ?
C37 C38 H38A 119.7 . . ?
C39 C38 H38A 119.7 . . ?
C40 C39 C38 120.5(10) . . ?
C40 C39 H39A 119.8 . . ?
C38 C39 H39A 119.8 . . ?
C41 C40 C39 120.2(10) . . ?
C41 C40 H40A 119.9 . . ?
C39 C40 H40A 119.9 . . ?
C40 C41 C42 121.3(9) . . ?
C40 C41 H41A 119.3 . . ?
C42 C41 H41A 119.3 . . ?
C37 C42 C41 118.7(9) . . ?
C37 C42 H42A 120.6 . . ?
C41 C42 H42A 120.6 . . ?
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 N4 2.333(5) . ?
Sm1 N6 2.370(5) . ?
Sm1 N5 2.380(5) . ?
Sm1 N3 2.383(5) . ?
Sm1 N1 2.517(5) 2_766 ?
Sm1 N2 2.530(5) 2_766 ?
Sm1 N1 2.695(5) . ?
Sm1 N2 2.711(4) . ?
Sm1 C8 2.992(6) . ?
Sm1 C1 3.015(5) . ?
Sm1 P1 3.351(2) . ?
Sm1 Sm1 4.0033(15) 2_766 ?
N1 C8 1.347(7) . ?
N1 N2 1.384(6) . ?
N1 Sm1 2.517(5) 2_766 ?
N2 C1 1.344(7) . ?
N2 Sm1 2.530(5) 2_766 ?
N3 C22 1.343(7) . ?
N3 N4 1.378(7) . ?
N4 C15 1.335(7) . ?
N5 C36 1.339(7) . ?
N5 N6 1.375(7) . ?
N6 C29 1.328(8) . ?
P1 C8 1.758(6) . ?
P1 C1 1.764(6) . ?
P2 C15 1.752(7) . ?
P2 C22 1.754(6) . ?
P3 C29 1.744(7) . ?
P3 C36 1.758(7) . ?
C1 C2 1.462(8) . ?
C2 C3 1.366(9) . ?
C2 C7 1.378(9) . ?
C3 C4 1.391(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.336(11) . ?
C4 H4A 0.9300 . ?
C5 C6 1.374(11) . ?
C5 H5A 0.9300 . ?
C6 C7 1.368(10) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.470(8) . ?
C9 C14 1.383(9) . ?
C9 C10 1.389(9) . ?
C10 C11 1.368(10) . ?
C10 H10A 0.9300 . ?
C11 C12 1.374(12) . ?
C11 H11A 0.9300 . ?
C12 C13 1.357(12) . ?
C12 H12A 0.9300 . ?
C13 C14 1.402(11) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.490(9) . ?
C16 C17 1.352(10) . ?
C16 C21 1.377(10) . ?
C17 C18 1.408(11) . ?
C17 H17A 0.9300 . ?
C18 C19 1.353(14) . ?
C18 H18A 0.9300 . ?
C19 C20 1.341(15) . ?
C19 H19A 0.9300 . ?
C20 C21 1.371(12) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.455(9) . ?
C23 C28 1.378(10) . ?
C23 C24 1.397(9) . ?
C24 C25 1.400(11) . ?
C24 H24A 0.9300 . ?
C25 C26 1.350(13) . ?
C25 H25A 0.9300 . ?
C26 C27 1.388(13) . ?
C26 H26A 0.9300 . ?
C27 C28 1.388(10) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.492(10) . ?
C30 C31 1.329(11) . ?
C30 C35 1.356(13) . ?
C31 C32 1.414(11) . ?
C31 H31A 0.9300 . ?
C32 C33 1.335(14) . ?
C32 H32A 0.9300 . ?
C33 C34 1.334(16) . ?
C33 H33A 0.9300 . ?
C34 C35 1.397(18) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C36 C37 1.471(9) . ?
C37 C38 1.376(10) . ?
C37 C42 1.392(9) . ?
C38 C39 1.381(11) . ?
C38 H38A 0.9300 . ?
C39 C40 1.382(14) . ?
C39 H39A 0.9300 . ?
C40 C41 1.310(14) . ?
C40 H40A 0.9300 . ?
C41 C42 1.428(13) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
