#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/16/4311623.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_4311623
loop_
_publ_author_name
'Hideyasu Nakajima'
'Mao Katsuhara'
'Minoru Ashizawa'
'Tadashi Kawamoto'
'Takehiko Mori'
_publ_section_title
;
 Ferromagnetic Anomaly Associated with the Antiferromagnetic Transitions
 in (Donor)[Ni(mnt)2]-Type Charge-Transfer Salts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6075
_journal_page_last               6082
_journal_paper_doi               10.1021/ic049670m
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C36 H16 N4 Ni S12'
_chemical_formula_weight         947.97
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.19(5)
_cell_angle_beta                 102.39(5)
_cell_angle_gamma                109.14(4)
_cell_formula_units_Z            2
_cell_length_a                   13.555(6)
_cell_length_b                   15.445(7)
_cell_length_c                   10.352(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      25.0
_cell_volume                     1851.1(19)
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    DirectMethod
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.13515
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7894
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_standards_decay_%        1.01
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.24
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.50
_refine_diff_density_min         -1.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.682
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7894
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.05900(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1570
_reflns_number_gt                7233
_reflns_number_total             7894
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic049670msi20040604_051905_3.cif
_cod_data_source_block           (DBTTF)2[Ni(mnt)2]
_cod_original_cell_volume        1851(1)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C36 H16 N4 Ni S12 '
_cod_database_code               4311623
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni -0.06928(3) 0.01348(3) 0.84194(4) 0.0287(1) Uani 1.00 d . . .
S1 S 0.10647(7) -0.05849(7) 0.50756(10) 0.0358(2) Uani 1.00 d . . .
S2 S 0.27109(7) -0.12675(6) 0.41830(10) 0.0348(2) Uani 1.00 d . . .
S3 S 0.28058(8) 0.16825(7) 0.6200(1) 0.0390(3) Uani 1.00 d . . .
S4 S 0.44711(7) 0.10369(6) 0.53054(10) 0.0347(2) Uani 1.00 d . . .
S5 S 0.26299(7) -0.08028(6) 0.82163(9) 0.0331(2) Uani 1.00 d . . .
S6 S 0.43392(7) -0.14351(6) 0.75089(9) 0.0318(2) Uani 1.00 d . . .
S7 S 0.42928(7) 0.14580(6) 0.93065(10) 0.0342(2) Uani 1.00 d . . .
S8 S 0.60244(7) 0.08802(6) 0.85622(9) 0.0323(2) Uani 1.00 d . . .
S9 S -0.23465(7) -0.06635(6) 0.8361(1) 0.0362(2) Uani 1.00 d . . .
S10 S -0.05433(7) -0.12104(6) 0.73755(10) 0.0337(2) Uani 1.00 d . . .
S11 S -0.08483(7) 0.14672(6) 0.9492(1) 0.0356(2) Uani 1.00 d . . .
S12 S 0.09710(7) 0.09435(6) 0.85059(10) 0.0342(2) Uani 1.00 d . . .
N1 N -0.4493(3) -0.3171(3) 0.7259(4) 0.051(1) Uani 1.00 d . . .
N2 N -0.2092(3) -0.3929(3) 0.5794(5) 0.064(1) Uani 1.00 d . . .
N3 N 0.0682(3) 0.4197(3) 1.1025(4) 0.061(1) Uani 1.00 d . . .
N4 N 0.3083(3) 0.3492(3) 0.9656(4) 0.055(1) Uani 1.00 d . . .
C1 C -0.0755(3) -0.3545(3) 0.3157(4) 0.0404(10) Uani 1.00 d . . .
C2 C 0.0015(3) -0.3870(3) 0.2768(4) 0.0395(10) Uani 1.00 d . . .
C3 C -0.0469(3) -0.2542(3) 0.3848(4) 0.0352(9) Uani 1.00 d . . .
C4 C 0.1088(3) -0.3196(3) 0.3066(4) 0.0374(9) Uani 1.00 d . . .
C5 C 0.0603(3) -0.1858(2) 0.4172(3) 0.0295(8) Uani 1.00 d . . .
C6 C 0.1388(3) -0.2190(2) 0.3764(3) 0.0292(8) Uani 1.00 d . . .
C7 C 0.2393(3) -0.0264(3) 0.4920(3) 0.0320(8) Uani 1.00 d . . .
C8 C 0.3115(3) 0.0693(2) 0.5386(3) 0.0312(8) Uani 1.00 d . . .
C9 C 0.4007(3) 0.2619(3) 0.6296(4) 0.0347(9) Uani 1.00 d . . .
C10 C 0.4807(3) 0.2319(2) 0.5897(4) 0.0338(9) Uani 1.00 d . . .
C11 C 0.4206(3) 0.3622(3) 0.6758(4) 0.046(1) Uani 1.00 d . . .
C12 C 0.5811(3) 0.3021(3) 0.5998(4) 0.0403(10) Uani 1.00 d . . .
C13 C 0.5200(4) 0.4312(3) 0.6837(5) 0.055(1) Uani 1.00 d . . .
C14 C 0.5999(3) 0.4012(3) 0.6471(5) 0.052(1) Uani 1.00 d . . .
C15 C 0.0926(3) -0.3769(3) 0.6531(4) 0.0376(9) Uani 1.00 d . . .
C16 C 0.1757(3) -0.4074(3) 0.6247(4) 0.0391(10) Uani 1.00 d . . .
C17 C 0.1155(3) -0.2773(3) 0.7120(4) 0.0345(9) Uani 1.00 d . . .
C18 C 0.2815(3) -0.3392(2) 0.6542(4) 0.0356(9) Uani 1.00 d . . .
C19 C 0.2221(3) -0.2076(2) 0.7428(3) 0.0282(8) Uani 1.00 d . . .
C20 C 0.3051(3) -0.2385(2) 0.7126(3) 0.0282(8) Uani 1.00 d . . .
C21 C 0.3971(3) -0.0474(2) 0.8153(3) 0.0303(8) Uani 1.00 d . . .
C22 C 0.4692(3) 0.0521(2) 0.8630(3) 0.0301(8) Uani 1.00 d . . .
C23 C 0.5510(3) 0.2421(2) 0.9533(3) 0.0297(8) Uani 1.00 d . . .
C24 C 0.6351(3) 0.2149(2) 0.9205(3) 0.0310(8) Uani 1.00 d . . .
C25 C 0.5676(3) 0.3427(3) 0.9999(4) 0.0389(10) Uani 1.00 d . . .
C26 C 0.7357(3) 0.2869(3) 0.9377(4) 0.0361(9) Uani 1.00 d . . .
C27 C 0.6676(3) 0.4121(2) 1.0136(4) 0.0418(10) Uani 1.00 d . . .
C28 C 0.7525(3) 0.3852(3) 0.9838(4) 0.0422(10) Uani 1.00 d . . .
C29 C -0.3647(3) -0.2618(3) 0.7364(4) 0.0364(9) Uani 1.00 d . . .
C30 C -0.1975(3) -0.3135(3) 0.6379(4) 0.040(1) Uani 1.00 d . . .
C31 C -0.2595(3) -0.1887(2) 0.7529(3) 0.0297(8) Uani 1.00 d . . .
C32 C -0.1792(3) -0.2123(2) 0.7102(4) 0.0312(8) Uani 1.00 d . . .
C33 C 0.0400(3) 0.2399(2) 0.9778(4) 0.0329(9) Uani 1.00 d . . .
C34 C 0.1204(3) 0.2159(2) 0.9338(4) 0.0313(8) Uani 1.00 d . . .
C35 C 0.0562(3) 0.3402(3) 1.0465(4) 0.040(1) Uani 1.00 d . . .
C36 C 0.2247(3) 0.2908(3) 0.9531(4) 0.0381(10) Uani 1.00 d . . .
H1 H -0.1504 -0.4012 0.2909 0.0481 Uiso 1.00 calc . . .
H2 H -0.0179 -0.4562 0.2321 0.0437 Uiso 1.00 calc . . .
H3 H -0.1003 -0.2312 0.4111 0.0387 Uiso 1.00 calc . . .
H4 H 0.1625 -0.3421 0.2808 0.0400 Uiso 1.00 calc . . .
H5 H 0.3662 0.3823 0.7007 0.0509 Uiso 1.00 calc . . .
H6 H 0.6380 0.2818 0.5749 0.0473 Uiso 1.00 calc . . .
H7 H 0.5346 0.5000 0.7146 0.0615 Uiso 1.00 calc . . .
H8 H 0.6675 0.4494 0.6526 0.0586 Uiso 1.00 calc . . .
H9 H 0.0198 -0.4250 0.6306 0.0416 Uiso 1.00 calc . . .
H10 H 0.1577 -0.4766 0.5851 0.0397 Uiso 1.00 calc . . .
H11 H 0.0597 -0.2568 0.7311 0.0380 Uiso 1.00 calc . . .
H12 H 0.3380 -0.3604 0.6375 0.0391 Uiso 1.00 calc . . .
H13 H 0.5112 0.3609 1.0204 0.0423 Uiso 1.00 calc . . .
H14 H 0.7941 0.2683 0.9180 0.0420 Uiso 1.00 calc . . .
H15 H 0.6798 0.4800 1.0435 0.0460 Uiso 1.00 calc . . .
H16 H 0.8212 0.4361 0.9949 0.0472 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ni Ni 0.339 1.112
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S9 NI1 S10 92.41(4) . 1_555 1_555 yes
S9 NI1 S11 87.00(4) . 1_555 1_555 yes
S9 NI1 S12 179.31(4) . 1_555 1_555 yes
S10 NI1 S11 178.92(4) . 1_555 1_555 yes
S10 NI1 S12 87.96(4) . 1_555 1_555 yes
S11 NI1 S12 92.61(4) . 1_555 1_555 yes
C5 S1 C7 95.7(2) . 1_555 1_555 yes
C6 S2 C7 95.9(2) . 1_555 1_555 yes
C8 S3 C9 96.1(2) . 1_555 1_555 yes
C8 S4 C10 95.3(2) . 1_555 1_555 yes
C19 S5 C21 95.7(2) . 1_555 1_555 yes
C20 S6 C21 96.0(2) . 1_555 1_555 yes
C22 S7 C23 95.7(2) . 1_555 1_555 yes
C22 S8 C24 95.4(2) . 1_555 1_555 yes
NI1 S9 C31 103.5(1) . 1_555 1_555 yes
NI1 S10 C32 103.5(1) . 1_555 1_555 yes
NI1 S11 C33 103.9(1) . 1_555 1_555 yes
NI1 S12 C34 103.2(1) . 1_555 1_555 yes
C2 C1 C3 120.6(3) . 1_555 1_555 yes
C1 C2 C4 120.4(3) . 1_555 1_555 yes
C1 C3 C5 119.9(3) . 1_555 1_555 yes
C2 C4 C6 119.7(3) . 1_555 1_555 yes
S1 C5 C3 123.9(3) . 1_555 1_555 yes
S1 C5 C6 116.7(2) . 1_555 1_555 yes
C3 C5 C6 119.4(3) . 1_555 1_555 yes
S2 C6 C4 124.0(3) . 1_555 1_555 yes
S2 C6 C5 116.0(2) . 1_555 1_555 yes
C4 C6 C5 120.0(3) . 1_555 1_555 yes
S1 C7 S2 115.3(2) . 1_555 1_555 yes
S1 C7 C8 121.2(3) . 1_555 1_555 yes
S2 C7 C8 123.5(3) . 1_555 1_555 yes
S3 C8 S4 115.0(2) . 1_555 1_555 yes
S3 C8 C7 122.7(3) . 1_555 1_555 yes
S4 C8 C7 122.2(3) . 1_555 1_555 yes
S3 C9 C10 116.3(3) . 1_555 1_555 yes
S3 C9 C11 123.8(3) . 1_555 1_555 yes
C10 C9 C11 119.9(3) . 1_555 1_555 yes
S4 C10 C9 116.5(3) . 1_555 1_555 yes
S4 C10 C12 123.4(3) . 1_555 1_555 yes
C9 C10 C12 120.2(3) . 1_555 1_555 yes
C9 C11 C13 119.5(4) . 1_555 1_555 yes
C10 C12 C14 119.2(4) . 1_555 1_555 yes
C11 C13 C14 120.3(4) . 1_555 1_555 yes
C12 C14 C13 121.0(4) . 1_555 1_555 yes
C16 C15 C17 120.7(3) . 1_555 1_555 yes
C15 C16 C18 121.1(3) . 1_555 1_555 yes
C15 C17 C19 118.8(3) . 1_555 1_555 yes
C16 C18 C20 118.6(3) . 1_555 1_555 yes
S5 C19 C17 123.5(2) . 1_555 1_555 yes
S5 C19 C20 116.2(2) . 1_555 1_555 yes
C17 C19 C20 120.3(3) . 1_555 1_555 yes
S6 C20 C18 123.9(3) . 1_555 1_555 yes
S6 C20 C19 115.7(2) . 1_555 1_555 yes
C18 C20 C19 120.5(3) . 1_555 1_555 yes
S5 C21 S6 116.3(2) . 1_555 1_555 yes
S5 C21 C22 120.3(3) . 1_555 1_555 yes
S6 C21 C22 123.3(3) . 1_555 1_555 yes
S7 C22 S8 116.6(2) . 1_555 1_555 yes
S7 C22 C21 121.5(3) . 1_555 1_555 yes
S8 C22 C21 121.8(3) . 1_555 1_555 yes
S7 C23 C24 116.1(2) . 1_555 1_555 yes
S7 C23 C25 123.6(3) . 1_555 1_555 yes
C24 C23 C25 120.3(3) . 1_555 1_555 yes
S8 C24 C23 116.0(2) . 1_555 1_555 yes
S8 C24 C26 123.8(3) . 1_555 1_555 yes
C23 C24 C26 120.1(3) . 1_555 1_555 yes
C23 C25 C27 118.1(3) . 1_555 1_555 yes
C24 C26 C28 119.8(3) . 1_555 1_555 yes
C25 C27 C28 121.6(3) . 1_555 1_555 yes
C26 C28 C27 120.1(3) . 1_555 1_555 yes
N1 C29 C31 177.5(4) . 1_555 1_555 yes
N2 C30 C32 177.9(4) . 1_555 1_555 yes
S9 C31 C29 116.7(2) . 1_555 1_555 yes
S9 C31 C32 120.0(3) . 1_555 1_555 yes
C29 C31 C32 123.2(3) . 1_555 1_555 yes
S10 C32 C30 117.7(2) . 1_555 1_555 yes
S10 C32 C31 120.6(3) . 1_555 1_555 yes
C30 C32 C31 121.7(3) . 1_555 1_555 yes
S11 C33 C34 119.5(3) . 1_555 1_555 yes
S11 C33 C35 118.2(3) . 1_555 1_555 yes
C34 C33 C35 122.3(3) . 1_555 1_555 yes
S12 C34 C33 120.8(3) . 1_555 1_555 yes
S12 C34 C36 117.6(3) . 1_555 1_555 yes
C33 C34 C36 121.6(3) . 1_555 1_555 yes
N3 C35 C33 179.0(4) . 1_555 1_555 yes
N4 C36 C34 178.3(4) . 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
NI1 S9 2.153(1) . . yes
NI1 S10 2.1550(9) . . yes
NI1 S11 2.1501(9) . . yes
NI1 S12 2.158(1) . . yes
S1 C5 1.747(3) . . yes
S1 C7 1.760(4) . . yes
S2 C6 1.755(3) . . yes
S2 C7 1.758(3) . . yes
S3 C8 1.754(3) . . yes
S3 C9 1.749(4) . . yes
S4 C8 1.765(3) . . yes
S4 C10 1.765(4) . . yes
S5 C19 1.743(3) . . yes
S5 C21 1.741(3) . . yes
S6 C20 1.749(3) . . yes
S6 C21 1.725(3) . . yes
S7 C22 1.729(3) . . yes
S7 C23 1.738(3) . . yes
S8 C22 1.730(3) . . yes
S8 C24 1.748(3) . . yes
S9 C31 1.725(3) . . yes
S10 C32 1.715(3) . . yes
S11 C33 1.724(4) . . yes
S12 C34 1.721(3) . . yes
N1 C29 1.144(5) . . yes
N2 C30 1.146(5) . . yes
N3 C35 1.141(5) . . yes
N4 C36 1.147(5) . . yes
C1 C2 1.384(5) . . yes
C1 C3 1.389(5) . . yes
C2 C4 1.389(5) . . yes
C3 C5 1.388(5) . . yes
C4 C6 1.391(5) . . yes
C5 C6 1.416(4) . . yes
C7 C8 1.352(4) . . yes
C9 C10 1.405(5) . . yes
C9 C11 1.400(5) . . yes
C10 C12 1.395(5) . . yes
C11 C13 1.386(6) . . yes
C12 C14 1.385(5) . . yes
C13 C14 1.393(6) . . yes
C15 C16 1.411(5) . . yes
C15 C17 1.384(5) . . yes
C16 C18 1.379(5) . . yes
C17 C19 1.393(4) . . yes
C18 C20 1.397(4) . . yes
C19 C20 1.418(4) . . yes
C21 C22 1.394(5) . . yes
C23 C24 1.411(5) . . yes
C23 C25 1.416(4) . . yes
C24 C26 1.386(4) . . yes
C25 C27 1.373(5) . . yes
C26 C28 1.381(5) . . yes
C27 C28 1.409(5) . . yes
C29 C31 1.439(5) . . yes
C30 C32 1.441(5) . . yes
C31 C32 1.375(4) . . yes
C33 C34 1.384(5) . . yes
C33 C35 1.431(5) . . yes
C34 C36 1.433(5) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S3 S7 3.581(1) . . ?
S5 S8 3.496(1) . 2_657 ?
S6 S7 3.434(1) . 2_657 ?
S6 N1 3.512(4) . 1_655 ?
S9 S12 3.592(1) . 2_557 ?
S10 S11 3.580(1) . 2_557 ?
N1 C18 3.444(5) . 1_455 ?
N1 C12 3.568(5) . 2_556 ?
N1 C14 3.585(6) . 2_556 ?
N1 C25 3.598(5) . 2_557 ?
N2 C16 3.447(5) . 2_546 ?
N3 C2 3.530(5) . 1_566 ?
N4 C25 3.494(5) . . ?
N4 C27 3.533(5) . 2_667 ?
C2 C35 3.597(5) . 2_556 ?
C3 C34 3.504(5) . 2_556 ?
C3 C36 3.572(5) . 2_556 ?
C12 C18 3.599(5) . 2_656 ?
C20 C24 3.596(4) . 2_657 ?
C21 C22 3.466(4) . 2_657 ?
C29 C36 3.589(5) . 2_557 ?
C31 C34 3.594(4) . 2_557 ?
C32 C33 3.586(4) . 2_557 ?
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
NI1 S9 C31 C29 178.4(2) 1_555 1_555 1_555 1_555 yes
NI1 S9 C31 C32 0.4(3) 1_555 1_555 1_555 1_555 yes
NI1 S10 C32 C30 178.6(3) 1_555 1_555 1_555 1_555 yes
NI1 S10 C32 C31 0.3(3) 1_555 1_555 1_555 1_555 yes
NI1 S11 C33 C34 -0.8(3) 1_555 1_555 1_555 1_555 yes
NI1 S11 C33 C35 179.0(3) 1_555 1_555 1_555 1_555 yes
NI1 S12 C34 C33 0.6(3) 1_555 1_555 1_555 1_555 yes
NI1 S12 C34 C36 -178.3(3) 1_555 1_555 1_555 1_555 yes
S1 C5 C3 C1 -178.4(3) 1_555 1_555 1_555 1_555 yes
S1 C5 C6 S2 -1.6(4) 1_555 1_555 1_555 1_555 yes
S1 C5 C6 C4 178.7(3) 1_555 1_555 1_555 1_555 yes
S1 C7 S2 C6 5.7(2) 1_555 1_555 1_555 1_555 yes
S1 C7 C8 S3 1.1(4) 1_555 1_555 1_555 1_555 yes
S1 C7 C8 S4 177.6(2) 1_555 1_555 1_555 1_555 yes
S2 C6 C4 C2 -179.4(3) 1_555 1_555 1_555 1_555 yes
S2 C6 C5 C3 178.5(3) 1_555 1_555 1_555 1_555 yes
S2 C7 S1 C5 -6.4(2) 1_555 1_555 1_555 1_555 yes
S2 C7 C8 S3 -176.7(2) 1_555 1_555 1_555 1_555 yes
S2 C7 C8 S4 -0.2(4) 1_555 1_555 1_555 1_555 yes
S3 C8 S4 C10 -8.8(2) 1_555 1_555 1_555 1_555 yes
S3 C9 C10 S4 1.8(4) 1_555 1_555 1_555 1_555 yes
S3 C9 C10 C12 -177.4(3) 1_555 1_555 1_555 1_555 yes
S3 C9 C11 C13 178.1(3) 1_555 1_555 1_555 1_555 yes
S4 C8 S3 C9 9.6(2) 1_555 1_555 1_555 1_555 yes
S4 C10 C9 C11 -179.1(3) 1_555 1_555 1_555 1_555 yes
S4 C10 C12 C14 179.8(3) 1_555 1_555 1_555 1_555 yes
S5 C19 C17 C15 -178.1(3) 1_555 1_555 1_555 1_555 yes
S5 C19 C20 S6 -3.1(3) 1_555 1_555 1_555 1_555 yes
S5 C19 C20 C18 177.7(3) 1_555 1_555 1_555 1_555 yes
S5 C21 S6 C20 2.1(2) 1_555 1_555 1_555 1_555 yes
S5 C21 C22 S7 0.4(4) 1_555 1_555 1_555 1_555 yes
S5 C21 C22 S8 -179.1(2) 1_555 1_555 1_555 1_555 yes
S6 C20 C18 C16 -178.1(3) 1_555 1_555 1_555 1_555 yes
S6 C20 C19 C17 177.9(3) 1_555 1_555 1_555 1_555 yes
S6 C21 S5 C19 -3.5(2) 1_555 1_555 1_555 1_555 yes
S6 C21 C22 S7 -178.4(2) 1_555 1_555 1_555 1_555 yes
S6 C21 C22 S8 2.1(4) 1_555 1_555 1_555 1_555 yes
S7 C22 S8 C24 -2.6(2) 1_555 1_555 1_555 1_555 yes
S7 C23 C24 S8 2.1(4) 1_555 1_555 1_555 1_555 yes
S7 C23 C24 C26 -178.9(3) 1_555 1_555 1_555 1_555 yes
S7 C23 C25 C27 -180.0(3) 1_555 1_555 1_555 1_555 yes
S8 C22 S7 C23 3.5(2) 1_555 1_555 1_555 1_555 yes
S8 C24 C23 C25 -177.2(3) 1_555 1_555 1_555 1_555 yes
S8 C24 C26 C28 177.4(3) 1_555 1_555 1_555 1_555 yes
S9 NI1 S10 C32 0.0(1) 1_555 1_555 1_555 1_555 yes
S9 NI1 S11 C33 -179.6(1) 1_555 1_555 1_555 1_555 yes
S9 NI1 S12 C34 -56(2) 1_555 1_555 1_555 1_555 yes
S9 C31 C29 N1 -3(9) 1_555 1_555 1_555 1_555 yes
S9 C31 C32 S10 -0.5(4) 1_555 1_555 1_555 1_555 yes
S9 C31 C32 C30 -178.8(3) 1_555 1_555 1_555 1_555 yes
S10 NI1 S9 C31 -0.2(1) 1_555 1_555 1_555 1_555 yes
S10 NI1 S11 C33 123(1) 1_555 1_555 1_555 1_555 yes
S10 NI1 S12 C34 -179.9(1) 1_555 1_555 1_555 1_555 yes
S10 C32 C30 N2 -12(12) 1_555 1_555 1_555 1_555 yes
S10 C32 C31 C29 -178.3(3) 1_555 1_555 1_555 1_555 yes
S11 NI1 S9 C31 -179.3(1) 1_555 1_555 1_555 1_555 yes
S11 NI1 S10 C32 57(1) 1_555 1_555 1_555 1_555 yes
S11 NI1 S12 C34 -0.9(1) 1_555 1_555 1_555 1_555 yes
S11 C33 C34 S12 0.2(4) 1_555 1_555 1_555 1_555 yes
S11 C33 C34 C36 179.0(3) 1_555 1_555 1_555 1_555 yes
S11 C33 C35 N3 31(25) 1_555 1_555 1_555 1_555 yes
S12 NI1 S9 C31 -123(2) 1_555 1_555 1_555 1_555 yes
S12 NI1 S10 C32 179.4(1) 1_555 1_555 1_555 1_555 yes
S12 NI1 S11 C33 0.9(1) 1_555 1_555 1_555 1_555 yes
S12 C34 C33 C35 -179.7(3) 1_555 1_555 1_555 1_555 yes
S12 C34 C36 N4 33(15) 1_555 1_555 1_555 1_555 yes
N1 C29 C31 C32 174(9) 1_555 1_555 1_555 1_555 yes
N2 C30 C32 C31 166(12) 1_555 1_555 1_555 1_555 yes
N3 C35 C33 C34 -149(25) 1_555 1_555 1_555 1_555 yes
N4 C36 C34 C33 -145(14) 1_555 1_555 1_555 1_555 yes
C1 C2 C4 C6 0.2(6) 1_555 1_555 1_555 1_555 yes
C1 C3 C5 C6 1.5(5) 1_555 1_555 1_555 1_555 yes
C2 C1 C3 C5 -1.0(6) 1_555 1_555 1_555 1_555 yes
C2 C4 C6 C5 0.3(5) 1_555 1_555 1_555 1_555 yes
C3 C1 C2 C4 0.1(6) 1_555 1_555 1_555 1_555 yes
C3 C5 S1 C7 -175.4(3) 1_555 1_555 1_555 1_555 yes
C3 C5 C6 C4 -1.2(5) 1_555 1_555 1_555 1_555 yes
C4 C6 S2 C7 177.2(3) 1_555 1_555 1_555 1_555 yes
C5 S1 C7 C8 175.6(3) 1_555 1_555 1_555 1_555 yes
C5 C6 S2 C7 -2.5(3) 1_555 1_555 1_555 1_555 yes
C6 S2 C7 C8 -176.4(3) 1_555 1_555 1_555 1_555 yes
C6 C5 S1 C7 4.8(3) 1_555 1_555 1_555 1_555 yes
C7 C8 S3 C9 -173.7(3) 1_555 1_555 1_555 1_555 yes
C7 C8 S4 C10 174.5(3) 1_555 1_555 1_555 1_555 yes
C8 S3 C9 C10 -6.8(3) 1_555 1_555 1_555 1_555 yes
C8 S3 C9 C11 174.1(3) 1_555 1_555 1_555 1_555 yes
C8 S4 C10 C9 4.2(3) 1_555 1_555 1_555 1_555 yes
C8 S4 C10 C12 -176.7(3) 1_555 1_555 1_555 1_555 yes
C9 C10 C12 C14 -1.1(5) 1_555 1_555 1_555 1_555 yes
C9 C11 C13 C14 -0.6(6) 1_555 1_555 1_555 1_555 yes
C10 C9 C11 C13 -0.9(6) 1_555 1_555 1_555 1_555 yes
C10 C12 C14 C13 -0.4(6) 1_555 1_555 1_555 1_555 yes
C11 C9 C10 C12 1.7(5) 1_555 1_555 1_555 1_555 yes
C11 C13 C14 C12 1.3(7) 1_555 1_555 1_555 1_555 yes
C15 C16 C18 C20 -0.3(6) 1_555 1_555 1_555 1_555 yes
C15 C17 C19 C20 0.8(5) 1_555 1_555 1_555 1_555 yes
C16 C15 C17 C19 -0.1(6) 1_555 1_555 1_555 1_555 yes
C16 C18 C20 C19 1.1(5) 1_555 1_555 1_555 1_555 yes
C17 C15 C16 C18 -0.2(6) 1_555 1_555 1_555 1_555 yes
C17 C19 S5 C21 -177.2(3) 1_555 1_555 1_555 1_555 yes
C17 C19 C20 C18 -1.3(5) 1_555 1_555 1_555 1_555 yes
C18 C20 S6 C21 179.8(3) 1_555 1_555 1_555 1_555 yes
C19 S5 C21 C22 177.6(3) 1_555 1_555 1_555 1_555 yes
C19 C20 S6 C21 0.6(3) 1_555 1_555 1_555 1_555 yes
C20 S6 C21 C22 -179.0(3) 1_555 1_555 1_555 1_555 yes
C20 C19 S5 C21 3.9(3) 1_555 1_555 1_555 1_555 yes
C21 C22 S7 C23 -176.0(3) 1_555 1_555 1_555 1_555 yes
C21 C22 S8 C24 176.9(3) 1_555 1_555 1_555 1_555 yes
C22 S7 C23 C24 -3.3(3) 1_555 1_555 1_555 1_555 yes
C22 S7 C23 C25 175.9(3) 1_555 1_555 1_555 1_555 yes
C22 S8 C24 C23 0.3(3) 1_555 1_555 1_555 1_555 yes
C22 S8 C24 C26 -178.7(3) 1_555 1_555 1_555 1_555 yes
C23 C24 C26 C28 -1.5(5) 1_555 1_555 1_555 1_555 yes
C23 C25 C27 C28 -0.6(6) 1_555 1_555 1_555 1_555 yes
C24 C23 C25 C27 -0.7(5) 1_555 1_555 1_555 1_555 yes
C24 C26 C28 C27 0.2(6) 1_555 1_555 1_555 1_555 yes
C25 C23 C24 C26 1.8(5) 1_555 1_555 1_555 1_555 yes
C25 C27 C28 C26 0.9(6) 1_555 1_555 1_555 1_555 yes
C29 C31 C32 C30 3.4(5) 1_555 1_555 1_555 1_555 yes
C35 C33 C34 C36 -0.8(5) 1_555 1_555 1_555 1_555 yes
