#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:47:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179306 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/03/4320302.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_4320302
loop_
_publ_author_name
'Anna C. Hillier'
'XingWang Zhang'
'Graham H. Maunder'
'Sung Ying Liu'
'Todd A. Eberspacher'
'Mathew V. Metz'
'Robert McDonald'
'Ângela Domingos'
'Noémia Marques'
'Victor W. Day'
'Andrea Sella'
'Josef Takats'
_publ_contact_author_address
; Department of Chemistry
   University of Alberta
   Edmonton Alberta T6G 2G2
   Canada
;
_publ_contact_author_email       joe.takats@ualberta.ca
_publ_contact_author_fax         1(780)4928231
_publ_contact_author_name        'Dr Josef Takats'
_publ_contact_author_phone       1(780)4924944
_publ_section_title
;
 Synthesis and Structural Comparison of a Series of Divalent Ln(TpR,R')2
 (Ln = Sm, Eu, Yb) and Trivalent Sm(TpMe2)2X (X = F, Cl, I, BPh4)
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5106
_journal_page_last               5116
_journal_paper_doi               10.1021/ic010325w
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C30 H44 B2 Cl N12 Sm'
_chemical_formula_weight         780.19
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL template'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.610(3)
_cell_length_b                   10.383(2)
_cell_length_c                   18.634(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      20.49
_cell_volume                     3600.6(11)
_computing_cell_refinement       'Syntex P1'
_computing_data_collection       'Syntex P1'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P1 Diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3411
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 300
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    1.744
_exptl_absorpt_correction_T_max  0.7058
_exptl_absorpt_correction_T_min  0.6320
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_coef       0.00047(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.976
_refine_ls_goodness_of_fit_obs   1.140
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         3411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_restrained_S_obs      1.140
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_obs          0.0456
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0203P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0683
_refine_ls_wR_factor_obs         0.0607
_reflns_number_observed          2171
_reflns_number_total             3411
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010325w_08.cif
_cod_data_source_block           ase1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0203P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0203P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4320302
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'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Sm Sm -0.08940(2) -0.11970(4) 0.0000 0.05000(15) Uani 1 d . .
Cl Cl -0.0986(2) -0.3724(3) 0.0111(7) 0.118(2) Uani 1 d . .
N11 N 0.0824(5) -0.0486(8) -0.0066(11) 0.053(3) Uani 1 d . .
N12 N 0.0269(5) -0.0600(9) -0.0541(6) 0.050(3) Uani 1 d . .
N21 N 0.0148(5) 0.1055(10) 0.0792(5) 0.062(3) Uani 1 d . .
N22 N -0.0576(6) 0.0832(9) 0.0717(5) 0.062(3) Uani 1 d . .
N31 N 0.0519(9) -0.1115(14) 0.1243(8) 0.061(4) Uani 1 d . .
N32 N -0.0097(5) -0.1821(10) 0.1154(6) 0.066(3) Uani 1 d . .
N41 N -0.2683(4) -0.0776(7) -0.0101(7) 0.045(3) Uani 1 d . .
N42 N -0.2145(5) -0.0882(10) 0.0402(5) 0.061(3) Uani 1 d . .
N51 N -0.2067(5) 0.0813(9) -0.0908(5) 0.050(3) Uani 1 d . .
N52 N -0.1333(5) 0.0776(9) -0.0774(5) 0.049(3) Uani 1 d . .
N61 N -0.2178(6) -0.1484(11) -0.1313(6) 0.056(3) Uani 1 d . .
N62 N -0.1537(5) -0.1982(10) -0.1129(6) 0.063(3) Uani 1 d . .
C13 C 0.0569(10) -0.0742(18) -0.1180(11) 0.057(5) Uani 1 d . .
C14 C 0.1291(7) -0.0684(12) -0.1137(9) 0.069(4) Uani 1 d . .
H14 H 0.1618(7) -0.0731(12) -0.1514(9) 0.083 Uiso 1 calc R .
C15 C 0.1447(7) -0.0538(12) -0.0413(8) 0.063(4) Uani 1 d . .
C16 C 0.2176(5) -0.0505(12) -0.0055(13) 0.101(5) Uani 1 d G .
H16A H 0.2185(18) -0.1115(70) 0.0332(38) 0.152 Uiso 1 calc R .
H16B H 0.2264(23) 0.0343(29) 0.0129(46) 0.152 Uiso 1 calc R .
H16C H 0.2540(7) -0.0722(92) -0.0399(20) 0.152 Uiso 1 calc R .
C17 C 0.0116(6) -0.0694(12) -0.1847(6) 0.063(4) Uani 1 d G .
H17A H -0.0365(12) -0.0957(69) -0.1734(11) 0.095 Uiso 1 calc R .
H17B H 0.0314(24) -0.1264(55) -0.2201(16) 0.095 Uiso 1 calc R .
H17C H 0.0111(33) 0.0169(19) -0.2031(23) 0.095 Uiso 1 calc R .
C23 C -0.0891(9) 0.1974(19) 0.0884(11) 0.058(5) Uani 1 d . .
C24 C -0.0386(12) 0.2850(15) 0.1056(10) 0.091(7) Uani 1 d . .
H24 H -0.0477(12) 0.3697(15) 0.1191(10) 0.109 Uiso 1 calc R .
C25 C 0.0275(9) 0.2313(15) 0.1002(8) 0.086(5) Uani 1 d . .
C26 C 0.0992(9) 0.2901(14) 0.1123(9) 0.150(8) Uani 1 d G .
H26A H 0.1233(31) 0.3002(121) 0.0671(12) 0.225 Uiso 1 calc R .
H26B H 0.1271(28) 0.2352(68) 0.1429(61) 0.225 Uiso 1 calc R .
H26C H 0.0934(9) 0.3728(61) 0.1346(68) 0.225 Uiso 1 calc R .
C27 C -0.1719(8) 0.2110(17) 0.0833(7) 0.091(6) Uani 1 d G .
H27A H -0.1918(10) 0.1349(41) 0.0617(46) 0.137 Uiso 1 calc R .
H27B H -0.1837(8) 0.2846(55) 0.0543(42) 0.137 Uiso 1 calc R .
H27C H -0.1916(10) 0.2219(91) 0.1305(9) 0.137 Uiso 1 calc R .
C33 C -0.0094(8) -0.2595(14) 0.1738(8) 0.077(4) Uani 1 d . .
C34 C 0.0498(8) -0.2410(15) 0.2158(7) 0.081(4) Uani 1 d . .
H34 H 0.0613(8) -0.2865(15) 0.2572(7) 0.098 Uiso 1 calc R .
C35 C 0.0886(9) -0.1445(12) 0.1863(7) 0.072(3) Uani 1 d . .
C36 C 0.1575(8) -0.0871(16) 0.2115(8) 0.119(6) Uani 1 d G .
H36A H 0.1729(33) -0.1302(78) 0.2544(36) 0.178 Uiso 1 calc R .
H36B H 0.1506(17) 0.0028(31) 0.2214(60) 0.178 Uiso 1 calc R .
H36C H 0.1935(18) -0.0970(100) 0.1750(27) 0.178 Uiso 1 calc R .
C37 C -0.0680(11) -0.3517(17) 0.1869(13) 0.110(8) Uani 1 d G .
H37A H -0.0985(37) -0.3559(87) 0.1454(29) 0.164 Uiso 1 calc R .
H37B H -0.0956(41) -0.3241(63) 0.2276(43) 0.164 Uiso 1 calc R .
H37C H -0.0482(11) -0.4354(30) 0.1963(62) 0.164 Uiso 1 calc R .
C43 C -0.2453(9) -0.1046(16) 0.1055(8) 0.062(5) Uani 1 d . .
C44 C -0.3174(7) -0.1099(13) 0.0970(7) 0.068(4) Uani 1 d . .
H44 H -0.3510(7) -0.1240(13) 0.1331(7) 0.082 Uiso 1 calc R .
C45 C -0.3321(6) -0.0911(11) 0.0266(8) 0.074(6) Uani 1 d . .
C46 C -0.4041(5) -0.0903(10) -0.0133(17) 0.088(8) Uani 1 d G .
H46A H -0.4418(8) -0.1151(80) 0.0191(23) 0.132 Uiso 1 calc R .
H46B H -0.4022(17) -0.1500(64) -0.0526(35) 0.132 Uiso 1 calc R .
H46C H -0.4135(23) -0.0053(24) -0.0313(41) 0.132 Uiso 1 calc R .
C47 C -0.2030(10) -0.1130(18) 0.1723(9) 0.112(7) Uani 1 d G .
H47A H -0.1554(23) -0.0806(108) 0.1638(20) 0.168 Uiso 1 calc R .
H47B H -0.2002(55) -0.2012(23) 0.1874(35) 0.168 Uiso 1 calc R .
H47C H -0.2258(37) -0.0627(96) 0.2090(21) 0.168 Uiso 1 calc R .
C53 C -0.1125(9) 0.1971(19) -0.0908(9) 0.047(4) Uani 1 d . .
C54 C -0.1657(7) 0.2758(12) -0.1111(7) 0.058(4) Uani 1 d . .
H54 H -0.1618(7) 0.3625(12) -0.1231(7) 0.070 Uiso 1 calc R .
C55 C -0.2280(7) 0.2013(13) -0.1107(7) 0.055(3) Uani 1 d . .
C56 C -0.3045(6) 0.2406(13) -0.1263(8) 0.082(5) Uani 1 d G .
H56A H -0.3234(16) 0.1879(58) -0.1642(33) 0.123 Uiso 1 calc R .
H56B H -0.3056(8) 0.3293(28) -0.1406(45) 0.123 Uiso 1 calc R .
H56C H -0.3331(12) 0.2294(79) -0.0839(15) 0.123 Uiso 1 calc R .
C57 C -0.0319(10) 0.2323(14) -0.0843(8) 0.069(5) Uani 1 d G .
H57A H -0.0267(10) 0.3243(14) -0.0831(47) 0.103 Uiso 1 calc R .
H57B H -0.0062(12) 0.1983(72) -0.1247(24) 0.103 Uiso 1 calc R .
H57C H -0.0127(15) 0.1962(70) -0.0408(24) 0.103 Uiso 1 calc R .
C63 C -0.1405(7) -0.2893(12) -0.1604(9) 0.071(4) Uani 1 d . .
C64 C -0.1948(8) -0.2957(13) -0.2096(8) 0.080(5) Uani 1 d . .
H64 H -0.1968(8) -0.3510(13) -0.2489(8) 0.096 Uiso 1 calc R .
C65 C -0.2452(8) -0.2078(15) -0.1914(7) 0.073(4) Uani 1 d . .
C66 C -0.3158(7) -0.1688(14) -0.2241(7) 0.101(5) Uani 1 d G .
H66A H -0.3240(27) -0.2179(72) -0.2670(31) 0.151 Uiso 1 calc R .
H66B H -0.3539(9) -0.1850(92) -0.1905(23) 0.151 Uiso 1 calc R .
H66C H -0.3147(21) -0.0787(26) -0.2357(50) 0.151 Uiso 1 calc R .
C67 C -0.0729(9) -0.3727(17) -0.1622(13) 0.113(9) Uani 1 d G .
H67A H -0.0332(16) -0.3250(42) -0.1428(58) 0.169 Uiso 1 calc R .
H67B H -0.0624(36) -0.3966(93) -0.2108(15) 0.169 Uiso 1 calc R .
H67C H -0.0805(24) -0.4489(56) -0.1340(52) 0.169 Uiso 1 calc R .
B1 B 0.0727(9) 0.0002(16) 0.0725(11) 0.073(5) Uani 1 d . .
H1B H 0.1201(53) 0.0379(93) 0.0904(54) 0.064(33) Uiso 1 d . .
B2 B -0.2536(8) -0.0399(15) -0.0879(8) 0.046(4) Uani 1 d . .
H2B H -0.3046(47) -0.0033(81) -0.1147(48) 0.048(29) Uiso 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N12 Sm N42 156.7(3) . . ?
N12 Sm N62 98.9(3) . . ?
N42 Sm N62 81.4(3) . . ?
N12 Sm N22 78.7(3) . . ?
N42 Sm N22 87.2(3) . . ?
N62 Sm N22 143.1(3) . . ?
N12 Sm N52 81.5(3) . . ?
N42 Sm N52 76.7(3) . . ?
N62 Sm N52 69.7(3) . . ?
N22 Sm N52 73.6(2) . . ?
N12 Sm Cl 109.8(3) . . ?
N42 Sm Cl 92.7(3) . . ?
N62 Sm Cl 73.5(3) . . ?
N22 Sm Cl 142.3(3) . . ?
N52 Sm Cl 142.8(3) . . ?
N12 Sm N32 84.5(3) . . ?
N42 Sm N32 108.0(3) . . ?
N62 Sm N32 147.1(3) . . ?
N22 Sm N32 69.8(3) . . ?
N52 Sm N32 142.6(3) . . ?
Cl Sm N32 74.6(3) . . ?
N21 B1 N31 107.7(14) . . ?
N21 B1 N11 112.7(13) . . ?
N31 B1 N11 111.7(12) . . ?
C15 N11 N12 109.9(16) . . ?
C15 N11 B1 124.8(13) . . ?
N12 N11 B1 123.4(12) . . ?
C13 N12 N11 106.0(13) . . ?
C13 N12 Sm 135.2(11) . . ?
N11 N12 Sm 114.8(9) . . ?
N12 C13 C14 111.2(17) . . ?
N12 C13 C17 120.3(15) . . ?
C14 C13 C17 127.4(18) . . ?
C13 C14 C15 105.7(15) . . ?
N11 C15 C14 107.2(14) . . ?
N11 C15 C16 124.5(16) . . ?
C14 C15 C16 128.2(16) . . ?
N22 N21 C25 110.8(11) . . ?
N22 N21 B1 123.9(10) . . ?
C25 N21 B1 125.0(12) . . ?
C23 N22 N21 104.6(11) . . ?
C23 N22 Sm 137.5(10) . . ?
N21 N22 Sm 114.7(7) . . ?
C24 C23 N22 110.0(14) . . ?
C24 C23 C27 130.4(18) . . ?
N22 C23 C27 119.6(17) . . ?
C23 C24 C25 109.8(15) . . ?
C24 C25 N21 104.8(14) . . ?
C24 C25 C26 129.5(16) . . ?
N21 C25 C26 125.7(16) . . ?
N32 N31 C35 112.4(14) . . ?
N32 N31 B1 122.1(13) . . ?
C35 N31 B1 125.3(15) . . ?
C33 N32 N31 102.5(12) . . ?
C33 N32 Sm 142.0(10) . . ?
N31 N32 Sm 115.4(9) . . ?
N32 C33 C34 112.4(13) . . ?
N32 C33 C37 121.1(16) . . ?
C34 C33 C37 126.5(16) . . ?
C35 C34 C33 107.5(14) . . ?
C34 C35 N31 105.0(15) . . ?
C34 C35 C36 128.8(14) . . ?
N31 C35 C36 126.1(14) . . ?
N41 B2 N51 110.2(11) . . ?
N41 B2 N61 112.9(11) . . ?
N51 B2 N61 109.7(11) . . ?
N42 N41 C45 106.3(11) . . ?
N42 N41 B2 122.5(9) . . ?
C45 N41 B2 130.7(11) . . ?
C43 N42 N41 108.3(10) . . ?
C43 N42 Sm 130.8(9) . . ?
N41 N42 Sm 119.4(7) . . ?
C44 C43 N42 108.6(13) . . ?
C44 C43 C47 128.8(16) . . ?
N42 C43 C47 122.7(15) . . ?
C43 C44 C45 108.0(13) . . ?
C44 C45 N41 108.8(11) . . ?
C44 C45 C46 130.3(15) . . ?
N41 C45 C46 120.8(15) . . ?
C55 N51 N52 111.2(9) . . ?
C55 N51 B2 126.5(10) . . ?
N52 N51 B2 122.2(9) . . ?
C53 N52 N51 103.2(11) . . ?
C53 N52 Sm 137.9(9) . . ?
N51 N52 Sm 115.1(7) . . ?
N52 C53 C54 114.2(15) . . ?
N52 C53 C57 119.3(15) . . ?
C54 C53 C57 126.4(16) . . ?
C53 C54 C55 105.9(13) . . ?
N51 C55 C54 105.5(10) . . ?
N51 C55 C56 125.1(12) . . ?
C54 C55 C56 129.3(12) . . ?
N62 N61 C65 111.4(12) . . ?
N62 N61 B2 122.1(11) . . ?
C65 N61 B2 126.5(13) . . ?
C63 N62 N61 105.6(11) . . ?
C63 N62 Sm 134.0(10) . . ?
N61 N62 Sm 120.2(8) . . ?
N62 C63 C64 110.4(12) . . ?
N62 C63 C67 125.0(16) . . ?
C64 C63 C67 124.5(15) . . ?
C65 C64 C63 108.1(13) . . ?
C64 C65 N61 104.5(14) . . ?
C64 C65 C66 133.3(14) . . ?
N61 C65 C66 122.2(14) . . ?
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
Sm N12 2.467(10) . ?
Sm N42 2.468(9) . ?
Sm N62 2.554(11) . ?
Sm N22 2.563(9) . ?
Sm N52 2.635(9) . ?
Sm Cl 2.637(3) . ?
Sm N32 2.692(11) . ?
B1 N21 1.54(2) . ?
B1 N31 1.56(2) . ?
B1 N11 1.57(3) . ?
N11 C15 1.33(2) . ?
N11 N12 1.37(2) . ?
N12 C13 1.32(2) . ?
C13 C14 1.35(2) . ?
C13 C17 1.50(2) . ?
C14 C15 1.39(2) . ?
C15 C16 1.51(2) . ?
N21 N22 1.375(12) . ?
N21 C25 1.38(2) . ?
N22 C23 1.36(2) . ?
C23 C24 1.35(2) . ?
C23 C27 1.55(2) . ?
C24 C25 1.35(2) . ?
C25 C26 1.48(2) . ?
N31 N32 1.37(2) . ?
N31 C35 1.38(2) . ?
N32 C33 1.353(15) . ?
C33 C34 1.36(2) . ?
C33 C37 1.47(2) . ?
C34 C35 1.35(2) . ?
C35 C36 1.49(2) . ?
B2 N41 1.53(2) . ?
B2 N51 1.53(2) . ?
B2 N61 1.54(2) . ?
N41 N42 1.376(13) . ?
N41 C45 1.377(13) . ?
N42 C43 1.36(2) . ?
C43 C44 1.35(2) . ?
C43 C47 1.47(2) . ?
C44 C45 1.35(2) . ?
C45 C46 1.53(2) . ?
N51 C55 1.360(14) . ?
N51 N52 1.389(11) . ?
N52 C53 1.32(2) . ?
C53 C54 1.34(2) . ?
C53 C57 1.55(2) . ?
C54 C55 1.39(2) . ?
C55 C56 1.509(14) . ?
N61 N62 1.345(14) . ?
N61 C65 1.38(2) . ?
N62 C63 1.319(14) . ?
C63 C64 1.37(2) . ?
C63 C67 1.53(2) . ?
C64 C65 1.35(2) . ?
C65 C66 1.50(2) . ?
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
N21 B1 N11 C15 127.3(13) . . . . ?
N31 B1 N11 C15 -111.3(15) . . . . ?
N21 B1 N11 N12 -35.4(18) . . . . ?
N31 B1 N11 N12 86.0(15) . . . . ?
C15 N11 N12 C13 0.9(14) . . . . ?
B1 N11 N12 C13 165.9(14) . . . . ?
C15 N11 N12 Sm 162.0(8) . . . . ?
B1 N11 N12 Sm -33.1(14) . . . . ?
N42 Sm N12 C13 -96.9(16) . . . . ?
N62 Sm N12 C13 -8.1(15) . . . . ?
N22 Sm N12 C13 -150.6(15) . . . . ?
N52 Sm N12 C13 -75.8(15) . . . . ?
Cl Sm N12 C13 67.5(15) . . . . ?
N32 Sm N12 C13 138.9(15) . . . . ?
N42 Sm N12 N11 109.5(10) . . . . ?
N62 Sm N12 N11 -161.7(7) . . . . ?
N22 Sm N12 N11 55.7(7) . . . . ?
N52 Sm N12 N11 130.5(8) . . . . ?
Cl Sm N12 N11 -86.1(8) . . . . ?
N32 Sm N12 N11 -14.7(7) . . . . ?
N11 N12 C13 C14 -1.9(19) . . . . ?
Sm N12 C13 C14 -157.1(9) . . . . ?
N11 N12 C13 C17 -170.7(13) . . . . ?
Sm N12 C13 C17 34.1(24) . . . . ?
N12 C13 C14 C15 2.1(20) . . . . ?
C17 C13 C14 C15 169.9(16) . . . . ?
N12 N11 C15 C14 0.3(13) . . . . ?
B1 N11 C15 C14 -164.3(13) . . . . ?
N12 N11 C15 C16 -177.0(11) . . . . ?
B1 N11 C15 C16 18.3(19) . . . . ?
C13 C14 C15 N11 -1.4(17) . . . . ?
C13 C14 C15 C16 175.8(14) . . . . ?
N31 B1 N21 N22 -53.0(18) . . . . ?
N11 B1 N21 N22 70.6(17) . . . . ?
N31 B1 N21 C25 120.4(15) . . . . ?
N11 B1 N21 C25 -115.9(14) . . . . ?
C25 N21 N22 C23 0.0(15) . . . . ?
B1 N21 N22 C23 174.3(15) . . . . ?
C25 N21 N22 Sm 163.4(8) . . . . ?
B1 N21 N22 Sm -22.3(15) . . . . ?
N12 Sm N22 C23 126.9(16) . . . . ?
N42 Sm N22 C23 -34.5(16) . . . . ?
N62 Sm N22 C23 37.0(18) . . . . ?
N52 Sm N22 C23 42.5(15) . . . . ?
Cl Sm N22 C23 -125.3(14) . . . . ?
N32 Sm N22 C23 -144.9(16) . . . . ?
N12 Sm N22 N21 -29.1(7) . . . . ?
N42 Sm N22 N21 169.5(8) . . . . ?
N62 Sm N22 N21 -118.9(7) . . . . ?
N52 Sm N22 N21 -113.4(7) . . . . ?
Cl Sm N22 N21 78.8(9) . . . . ?
N32 Sm N22 N21 59.2(7) . . . . ?
N21 N22 C23 C24 -0.2(20) . . . . ?
Sm N22 C23 C24 -157.7(12) . . . . ?
N21 N22 C23 C27 177.8(14) . . . . ?
Sm N22 C23 C27 20.4(26) . . . . ?
N22 C23 C24 C25 0.4(25) . . . . ?
C27 C23 C24 C25 -177.4(18) . . . . ?
C23 C24 C25 N21 -0.3(22) . . . . ?
C23 C24 C25 C26 178.7(17) . . . . ?
N22 N21 C25 C24 0.2(17) . . . . ?
B1 N21 C25 C24 -174.0(15) . . . . ?
N22 N21 C25 C26 -178.9(14) . . . . ?
B1 N21 C25 C26 6.9(23) . . . . ?
N21 B1 N31 N32 63.8(18) . . . . ?
N11 B1 N31 N32 -60.5(19) . . . . ?
N21 B1 N31 C35 -110.9(16) . . . . ?
N11 B1 N31 C35 124.8(15) . . . . ?
C35 N31 N32 C33 -0.2(15) . . . . ?
B1 N31 N32 C33 -175.5(14) . . . . ?
C35 N31 N32 Sm 177.3(9) . . . . ?
B1 N31 N32 Sm 2.0(17) . . . . ?
N12 Sm N32 C33 -153.8(13) . . . . ?
N42 Sm N32 C33 46.3(14) . . . . ?
N62 Sm N32 C33 -56.0(15) . . . . ?
N22 Sm N32 C33 126.2(14) . . . . ?
N52 Sm N32 C33 137.9(13) . . . . ?
Cl Sm N32 C33 -41.5(13) . . . . ?
N12 Sm N32 N31 30.2(9) . . . . ?
N42 Sm N32 N31 -129.7(9) . . . . ?
N62 Sm N32 N31 128.0(9) . . . . ?
N22 Sm N32 N31 -49.8(9) . . . . ?
N52 Sm N32 N31 -38.1(11) . . . . ?
Cl Sm N32 N31 142.5(9) . . . . ?
N31 N32 C33 C34 -1.5(15) . . . . ?
Sm N32 C33 C34 -177.8(9) . . . . ?
N31 N32 C33 C37 178.8(14) . . . . ?
Sm N32 C33 C37 2.5(22) . . . . ?
N32 C33 C34 C35 2.6(16) . . . . ?
C37 C33 C34 C35 -177.6(15) . . . . ?
C33 C34 C35 N31 -2.5(15) . . . . ?
C33 C34 C35 C36 179.8(14) . . . . ?
N32 N31 C35 C34 1.7(16) . . . . ?
B1 N31 C35 C34 176.8(15) . . . . ?
N32 N31 C35 C36 179.5(12) . . . . ?
B1 N31 C35 C36 -5.4(24) . . . . ?
N51 B2 N41 N42 -49.7(14) . . . . ?
N61 B2 N41 N42 73.2(15) . . . . ?
N51 B2 N41 C45 121.0(12) . . . . ?
N61 B2 N41 C45 -116.0(13) . . . . ?
C45 N41 N42 C43 -1.4(13) . . . . ?
B2 N41 N42 C43 171.3(13) . . . . ?
C45 N41 N42 Sm 166.4(7) . . . . ?
B2 N41 N42 Sm -20.9(13) . . . . ?
N12 Sm N42 C43 -124.2(14) . . . . ?
N62 Sm N42 C43 143.3(14) . . . . ?
N22 Sm N42 C43 -71.8(13) . . . . ?
N52 Sm N42 C43 -145.6(14) . . . . ?
Cl Sm N42 C43 70.5(13) . . . . ?
N32 Sm N42 C43 -4.2(14) . . . . ?
N12 Sm N42 N41 71.2(12) . . . . ?
N62 Sm N42 N41 -21.2(8) . . . . ?
N22 Sm N42 N41 123.6(8) . . . . ?
N52 Sm N42 N41 49.8(8) . . . . ?
Cl Sm N42 N41 -94.1(8) . . . . ?
N32 Sm N42 N41 -168.8(7) . . . . ?
N41 N42 C43 C44 2.5(18) . . . . ?
Sm N42 C43 C44 -163.4(9) . . . . ?
N41 N42 C43 C47 -177.0(15) . . . . ?
Sm N42 C43 C47 17.1(25) . . . . ?
N42 C43 C44 C45 -2.7(20) . . . . ?
C47 C43 C44 C45 176.8(17) . . . . ?
C43 C44 C45 N41 1.8(17) . . . . ?
C43 C44 C45 C46 178.5(13) . . . . ?
N42 N41 C45 C44 -0.3(13) . . . . ?
B2 N41 C45 C44 -172.2(12) . . . . ?
N42 N41 C45 C46 -177.3(10) . . . . ?
B2 N41 C45 C46 10.8(18) . . . . ?
N41 B2 N51 C55 -108.3(13) . . . . ?
N61 B2 N51 C55 126.9(12) . . . . ?
N41 B2 N51 N52 76.5(13) . . . . ?
N61 B2 N51 N52 -48.3(15) . . . . ?
C55 N51 N52 C53 -0.7(14) . . . . ?
B2 N51 N52 C53 175.1(13) . . . . ?
C55 N51 N52 Sm 161.2(8) . . . . ?
B2 N51 N52 Sm -22.9(13) . . . . ?
N12 Sm N52 C53 -46.1(14) . . . . ?
N42 Sm N52 C53 125.5(15) . . . . ?
N62 Sm N52 C53 -148.9(15) . . . . ?
N22 Sm N52 C53 34.5(15) . . . . ?
Cl Sm N52 C53 -157.8(13) . . . . ?
N32 Sm N52 C53 23.1(16) . . . . ?
N12 Sm N52 N51 160.6(7) . . . . ?
N42 Sm N52 N51 -27.8(7) . . . . ?
N62 Sm N52 N51 57.8(7) . . . . ?
N22 Sm N52 N51 -118.8(7) . . . . ?
Cl Sm N52 N51 48.9(9) . . . . ?
N32 Sm N52 N51 -130.2(7) . . . . ?
N51 N52 C53 C54 0.2(17) . . . . ?
Sm N52 C53 C54 -155.1(9) . . . . ?
N51 N52 C53 C57 -178.0(13) . . . . ?
Sm N52 C53 C57 26.7(24) . . . . ?
N52 C53 C54 C55 0.4(19) . . . . ?
C57 C53 C54 C55 178.5(15) . . . . ?
N52 N51 C55 C54 1.0(14) . . . . ?
B2 N51 C55 C54 -174.6(11) . . . . ?
N52 N51 C55 C56 -177.4(12) . . . . ?
B2 N51 C55 C56 7.0(21) . . . . ?
C53 C54 C55 N51 -0.8(16) . . . . ?
C53 C54 C55 C56 177.4(14) . . . . ?
N41 B2 N61 N62 -60.1(16) . . . . ?
N51 B2 N61 N62 63.2(15) . . . . ?
N41 B2 N61 C65 119.1(13) . . . . ?
N51 B2 N61 C65 -117.6(13) . . . . ?
C65 N61 N62 C63 -0.4(14) . . . . ?
B2 N61 N62 C63 178.9(12) . . . . ?
C65 N61 N62 Sm -176.9(8) . . . . ?
B2 N61 N62 Sm 2.4(15) . . . . ?
N12 Sm N62 C63 59.0(11) . . . . ?
N42 Sm N62 C63 -144.5(11) . . . . ?
N22 Sm N62 C63 142.0(11) . . . . ?
N52 Sm N62 C63 136.5(12) . . . . ?
Cl Sm N62 C63 -49.1(11) . . . . ?
N32 Sm N62 C63 -34.6(14) . . . . ?
N12 Sm N62 N61 -125.8(8) . . . . ?
N42 Sm N62 N61 30.7(8) . . . . ?
N22 Sm N62 N61 -42.8(11) . . . . ?
N52 Sm N62 N61 -48.3(8) . . . . ?
Cl Sm N62 N61 126.1(9) . . . . ?
N32 Sm N62 N61 140.6(8) . . . . ?
N61 N62 C63 C64 1.3(14) . . . . ?
Sm N62 C63 C64 177.0(8) . . . . ?
N61 N62 C63 C67 179.2(14) . . . . ?
Sm N62 C63 C67 -5.1(21) . . . . ?
N62 C63 C64 C65 -1.7(16) . . . . ?
C67 C63 C64 C65 -179.6(14) . . . . ?
C63 C64 C65 N61 1.3(15) . . . . ?
C63 C64 C65 C66 179.5(14) . . . . ?
N62 N61 C65 C64 -0.6(14) . . . . ?
B2 N61 C65 C64 -179.8(12) . . . . ?
N62 N61 C65 C66 -179.0(11) . . . . ?
B2 N61 C65 C66 1.7(20) . . . . ?
