#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:37:30 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181625 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/45/7224519.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_7224519
loop_
_publ_author_name
'Wicht, Merrill M.'
'Su, Hong'
'Báthori, Nikoletta B.'
'Nassimbeni, Luigi R.'
_publ_section_title
;
 Werner clathrate formation with polyaromatic hydrocarbons: comparison of
 different crystallisation methods
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2509
_journal_paper_doi               10.1039/C5CE02185E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         '2(C30 H28 N6 Ni S2), 0.875(C8)'
_chemical_formula_sum            'C67 H56 N12 Ni2 S4'
_chemical_formula_weight         1275.03
_chemical_name_systematic
'Tetrakisvinylpyridine bisisothiocyanato nickel(II) anthracene'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-06 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                100.430(2)
_cell_angle_beta                 97.129(3)
_cell_angle_gamma                105.351(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1289(4)
_cell_length_b                   16.4770(9)
_cell_length_c                   20.6537(10)
_cell_measurement_reflns_used    24868
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.370
_cell_measurement_theta_min      2.120
_cell_volume                     3214.8(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (2000)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-seed (Barbour, 1999)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1° φ scans and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24868
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.120
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1334
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         13088
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0666
_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)+(0.0898P)²+4.1342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1974
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8151
_reflns_number_total             13088
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce02185e2.cif
_cod_data_source_block           H3Ant
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

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

 Adding full bibliography for 7224512--7224520.cif.
;
_cod_database_code               7224519
_shelx_shelxl_version_number     2014/7
_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_min   0.859
_shelx_estimated_absorpt_t_max   0.934
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
C1 C 0.322(3) 0.5499(12) -0.0108(9) 0.223(7) Uiso 0.875 1 d . . P . .
C2 C 0.440(2) 0.5515(11) -0.0163(8) 0.194(6) Uiso 0.875 1 d . . P . .
C3 C 0.553(2) 0.5628(10) -0.0237(7) 0.174(5) Uiso 0.875 1 d . . P . .
C4 C 0.674(2) 0.5493(12) -0.0229(9) 0.215(7) Uiso 0.875 1 d . . P . .
C5 C 0.818(3) 0.5608(13) -0.0301(10) 0.243(8) Uiso 0.875 1 d . . P . .
C6 C 0.9403(19) 0.5512(9) -0.0244(7) 0.170(5) Uiso 0.875 1 d . . P . .
C7 C 1.0706(18) 0.5651(9) -0.0189(7) 0.172(5) Uiso 0.875 1 d . . P . .
C8 C 1.173(2) 0.5383(11) -0.0012(8) 0.204(6) Uiso 0.875 1 d . . P . .
Ni1X Ni 0.42507(6) 0.95408(4) 0.25633(3) 0.04989(18) Uani 1 1 d . . . . .
S1X S 0.71192(19) 1.00720(12) 0.47161(9) 0.0981(6) Uani 1 1 d . . . . .
S2X S 0.20691(16) 0.85700(11) 0.02790(7) 0.0793(4) Uani 1 1 d . . . . .
N1X N 0.5361(4) 0.9670(3) 0.3492(2) 0.0614(10) Uani 1 1 d . . . . .
N2X N 0.3152(4) 0.9378(3) 0.16173(19) 0.0557(10) Uani 1 1 d . . . . .
N11X N 0.4236(4) 0.8223(2) 0.23262(19) 0.0510(9) Uani 1 1 d . . . . .
N21X N 0.6123(4) 0.9928(2) 0.21920(18) 0.0541(9) Uani 1 1 d . . . . .
N31X N 0.4243(5) 1.0832(2) 0.2827(2) 0.0608(10) Uani 1 1 d . . . . .
N41X N 0.2341(4) 0.9146(2) 0.29201(17) 0.0497(9) Uani 1 1 d . . . . .
C1X C 0.6089(5) 0.9838(3) 0.4000(2) 0.0546(11) Uani 1 1 d . . . . .
C2X C 0.2709(5) 0.9053(3) 0.1060(2) 0.0523(11) Uani 1 1 d . . . . .
C12X C 0.4103(5) 0.7769(3) 0.2802(3) 0.0582(12) Uani 1 1 d . . . . .
H12X H 0.4062 0.8058 0.3237 0.070 Uiso 1 1 calc R U . . .
C13X C 0.4023(5) 0.6910(3) 0.2696(3) 0.0599(12) Uani 1 1 d . . . . .
H13X H 0.3919 0.6617 0.3051 0.072 Uiso 1 1 calc R U . . .
C14X C 0.4093(4) 0.6476(3) 0.2079(3) 0.0570(12) Uani 1 1 d . . . . .
C15X C 0.4228(5) 0.6938(3) 0.1574(3) 0.0618(13) Uani 1 1 d . . . . .
H15X H 0.4268 0.6662 0.1134 0.074 Uiso 1 1 calc R U . . .
C16X C 0.4304(5) 0.7805(3) 0.1724(2) 0.0578(12) Uani 1 1 d . . . . .
H16X H 0.4409 0.8116 0.1379 0.069 Uiso 1 1 calc R U . . .
C17X C 0.3996(5) 0.5545(4) 0.1933(3) 0.0774(16) Uani 1 1 d . . . . .
H17X H 0.3802 0.5252 0.1476 0.093 Uiso 1 1 calc R U . . .
C18X C 0.4154(6) 0.5089(4) 0.2380(4) 0.0880(19) Uani 1 1 d . . . . .
H18A H 0.4349 0.5355 0.2843 0.106 Uiso 1 1 calc R U . . .
H18B H 0.4074 0.4494 0.2240 0.106 Uiso 1 1 calc R U . . .
C22X C 0.7201(5) 0.9629(3) 0.2355(3) 0.0610(12) Uani 1 1 d . . . . .
H22X H 0.7166 0.9302 0.2691 0.073 Uiso 1 1 calc R U . . .
C23X C 0.8346(5) 0.9776(4) 0.2056(3) 0.0711(14) Uani 1 1 d . . . . .
H23X H 0.9083 0.9547 0.2183 0.085 Uiso 1 1 calc R U . . .
C24X C 0.8439(6) 1.0260(4) 0.1567(3) 0.0751(16) Uani 1 1 d D . . . .
C25X C 0.7353(6) 1.0592(4) 0.1429(3) 0.0756(16) Uani 1 1 d . . . . .
H25X H 0.7382 1.0948 0.1114 0.091 Uiso 1 1 calc R U . . .
C26X C 0.6242(6) 1.0415(3) 0.1739(2) 0.0647(13) Uani 1 1 d . . . . .
H26X H 0.5507 1.0651 0.1628 0.078 Uiso 1 1 calc R U . . .
C27X C 0.9553(13) 1.0518(8) 0.1169(6) 0.079(4) Uani 0.662(19) 1 d D . P A 1
H27X H 0.9658 1.1000 0.0968 0.095 Uiso 0.662(19) 1 calc R U P A 1
C28X C 1.0318(12) 1.0057(7) 0.1124(6) 0.071(3) Uani 0.662(19) 1 d . . P A 1
H28A H 1.0175 0.9580 0.1333 0.085 Uiso 0.662(19) 1 calc R U P A 1
H28B H 1.1055 1.0175 0.0880 0.085 Uiso 0.662(19) 1 calc R U P A 1
C32X C 0.3092(7) 1.1060(3) 0.2670(3) 0.0759(16) Uani 1 1 d . . . . .
H32X H 0.2319 1.0659 0.2363 0.091 Uiso 1 1 calc R U . . .
C33X C 0.3003(9) 1.1887(4) 0.2953(4) 0.103(2) Uani 1 1 d . U . . .
H33X H 0.2179 1.2044 0.2845 0.124 Uiso 1 1 calc R U . . .
C34X C 0.4194(12) 1.2483(4) 0.3406(4) 0.120(3) Uani 1 1 d . U . . .
C35X C 0.5333(11) 1.2234(4) 0.3514(4) 0.110(2) Uani 1 1 d . U . . .
H35X H 0.6159 1.2628 0.3787 0.133 Uiso 1 1 calc R U . . .
C36X C 0.5325(7) 1.1435(3) 0.3243(3) 0.0785(16) Uani 1 1 d . . . . .
H36X H 0.6149 1.1279 0.3351 0.094 Uiso 1 1 calc R U . . .
C37X C 0.4451(9) 1.3397(5) 0.3799(4) 0.123(2) Uani 1 1 d D U . . .
H37X H 0.5332 1.3742 0.4054 0.147 Uiso 1 1 calc R U . . .
C38X C 0.3383(9) 1.3656(7) 0.3757(6) 0.154(4) Uani 1 1 d D U . . .
H38A H 0.2525 1.3286 0.3496 0.185 Uiso 1 1 calc R U . . .
H38B H 0.3439 1.4222 0.3986 0.185 Uiso 1 1 calc R U . . .
C42X C 0.1249(5) 0.8504(3) 0.2552(2) 0.0538(11) Uani 1 1 d . . . . .
H42X H 0.1344 0.8219 0.2125 0.065 Uiso 1 1 calc R U . . .
C43X C 0.0000(5) 0.8237(3) 0.2761(2) 0.0565(12) Uani 1 1 d . . . . .
H43X H -0.0730 0.7771 0.2483 0.068 Uiso 1 1 calc R U . . .
C44X C -0.0206(5) 0.8637(3) 0.3369(2) 0.0561(12) Uani 1 1 d . . . . .
C45X C 0.0914(6) 0.9312(3) 0.3745(2) 0.0608(13) Uani 1 1 d . . . . .
H45X H 0.0825 0.9626 0.4163 0.073 Uiso 1 1 calc R U . . .
C46X C 0.2157(6) 0.9531(3) 0.3515(2) 0.0605(12) Uani 1 1 d . . . . .
H46X H 0.2919 0.9976 0.3795 0.073 Uiso 1 1 calc R U . . .
C47X C -0.1520(6) 0.8366(5) 0.3621(3) 0.0746(16) Uani 1 1 d . . . . .
H47X H -0.1690 0.8777 0.3962 0.090 Uiso 1 1 calc R U . . .
C48X C -0.2464(6) 0.7621(5) 0.3424(3) 0.094(2) Uani 1 1 d . . . . .
H48A H -0.2341 0.7188 0.3084 0.112 Uiso 1 1 calc R U . . .
H48B H -0.3277 0.7509 0.3618 0.112 Uiso 1 1 calc R U . . .
Ni1Y Ni 0.89833(5) 0.45852(3) 0.27392(3) 0.04637(17) Uani 1 1 d . . . . .
S2Y S 0.66867(16) 0.57232(11) 0.43831(8) 0.0860(5) Uani 1 1 d . . . . .
N1Y N 1.0427(4) 0.4147(2) 0.2280(2) 0.0536(9) Uani 1 1 d . . . . .
N2Y N 0.7620(4) 0.5033(2) 0.3259(2) 0.0509(9) Uani 1 1 d . . . . .
N11Y N 0.9058(4) 0.3699(2) 0.3373(2) 0.0524(9) Uani 1 1 d . . . . .
N21Y N 1.0625(4) 0.5594(2) 0.34143(18) 0.0493(9) Uani 1 1 d . . . . .
N31Y N 0.8939(3) 0.5430(2) 0.20854(17) 0.0453(8) Uani 1 1 d . . . . .
N41Y N 0.7307(3) 0.3622(2) 0.20558(18) 0.0478(9) Uani 1 1 d . . . . .
C1Y C 1.0829(5) 0.3652(3) 0.1968(3) 0.0624(13) Uani 1 1 d . . . . .
C2Y C 0.7226(4) 0.5327(3) 0.3723(3) 0.0502(11) Uani 1 1 d . . . . .
C12Y C 0.9059(5) 0.2889(3) 0.3110(3) 0.0598(12) Uani 1 1 d . . . . .
H12Y H 0.8802 0.2671 0.2639 0.072 Uiso 1 1 calc R U . . .
C13Y C 0.9431(5) 0.2361(3) 0.3515(3) 0.0689(15) Uani 1 1 d . . . . .
H13Y H 0.9406 0.1789 0.3316 0.083 Uiso 1 1 calc R U . . .
C14Y C 0.9836(5) 0.2661(3) 0.4201(3) 0.0654(13) Uani 1 1 d . . . . .
C15Y C 0.9733(6) 0.3460(4) 0.4456(3) 0.0691(14) Uani 1 1 d . . . . .
H15Y H 0.9930 0.3681 0.4927 0.083 Uiso 1 1 calc R U . . .
C16Y C 0.9346(5) 0.3947(3) 0.4038(3) 0.0598(12) Uani 1 1 d . . . . .
H16Y H 0.9279 0.4499 0.4235 0.072 Uiso 1 1 calc R U . . .
C17Y C 1.0406(7) 0.2169(4) 0.4650(4) 0.0908(19) Uani 1 1 d . U . . .
H17Y H 1.0658 0.2437 0.5113 0.109 Uiso 1 1 calc R U . . .
C18Y C 1.0582(12) 0.1464(6) 0.4487(5) 0.159(4) Uani 1 1 d . U . . .
H18C H 1.0348 0.1167 0.4030 0.191 Uiso 1 1 calc R U . . .
H18D H 1.0954 0.1211 0.4817 0.191 Uiso 1 1 calc R U . . .
C22Y C 1.1819(5) 0.5467(3) 0.3686(2) 0.0553(11) Uani 1 1 d . . . . .
H22Y H 1.1919 0.4903 0.3579 0.066 Uiso 1 1 calc R U . . .
C23Y C 1.2888(5) 0.6104(3) 0.4105(2) 0.0583(12) Uani 1 1 d . . . . .
H23Y H 1.3686 0.5969 0.4294 0.070 Uiso 1 1 calc R U . . .
C24Y C 1.2826(5) 0.6947(3) 0.4261(2) 0.0541(11) Uani 1 1 d . . . . .
C25Y C 1.1590(5) 0.7074(3) 0.3986(2) 0.0547(11) Uani 1 1 d . . . . .
H25Y H 1.1473 0.7634 0.4079 0.066 Uiso 1 1 calc R U . . .
C26Y C 1.0544(5) 0.6402(3) 0.3584(2) 0.0539(11) Uani 1 1 d . . . . .
H26Y H 0.9709 0.6513 0.3415 0.065 Uiso 1 1 calc R U . . .
C27Y C 1.3967(6) 0.7693(4) 0.4664(3) 0.0721(15) Uani 1 1 d . . . . .
H27Y H 1.3746 0.8215 0.4802 0.086 Uiso 1 1 calc R U . . .
C28Y C 1.5229(7) 0.7701(4) 0.4844(3) 0.0910(18) Uani 1 1 d . . . . .
H28C H 1.5499 0.7193 0.4718 0.109 Uiso 1 1 calc R U . . .
H28D H 1.5895 0.8214 0.5105 0.109 Uiso 1 1 calc R U . . .
C32Y C 0.7777(4) 0.5646(3) 0.1912(2) 0.0492(10) Uani 1 1 d . . . . .
H32Y H 0.6959 0.5382 0.2067 0.059 Uiso 1 1 calc R U . . .
C33Y C 0.7716(5) 0.6230(3) 0.1520(2) 0.0540(11) Uani 1 1 d . . . . .
H33Y H 0.6868 0.6360 0.1408 0.065 Uiso 1 1 calc R U . . .
C34Y C 0.8890(5) 0.6630(3) 0.1286(2) 0.0547(11) Uani 1 1 d . . . . .
C35Y C 1.0076(5) 0.6380(3) 0.1449(2) 0.0550(11) Uani 1 1 d . . . . .
H35Y H 1.0896 0.6615 0.1284 0.066 Uiso 1 1 calc R U . . .
C36Y C 1.0066(4) 0.5798(3) 0.1845(2) 0.0492(10) Uani 1 1 d . . . . .
H36Y H 1.0895 0.5647 0.1955 0.059 Uiso 1 1 calc R U . . .
C37Y C 0.8921(7) 0.7294(4) 0.0893(3) 0.0787(16) Uani 1 1 d . . . . .
H37Y H 0.9691 0.7441 0.0672 0.094 Uiso 1 1 calc R U . . .
C38Y C 0.7974(8) 0.7701(4) 0.0821(4) 0.105(2) Uani 1 1 d . . . . .
H38C H 0.7188 0.7574 0.1034 0.127 Uiso 1 1 calc R U . . .
H38D H 0.8078 0.8123 0.0557 0.127 Uiso 1 1 calc R U . . .
C42Y C 0.7453(5) 0.3234(4) 0.1456(3) 0.0706(15) Uani 1 1 d . . . . .
H42Y H 0.8329 0.3418 0.1324 0.085 Uiso 1 1 calc R U . . .
C43Y C 0.6413(5) 0.2580(4) 0.1016(3) 0.0727(15) Uani 1 1 d . . . . .
H43Y H 0.6586 0.2316 0.0599 0.087 Uiso 1 1 calc R U . . .
C44Y C 0.5108(5) 0.2313(3) 0.1188(2) 0.0528(11) Uani 1 1 d . . . . .
C45Y C 0.4951(5) 0.2743(3) 0.1792(3) 0.0621(13) Uani 1 1 d . . . . .
H45Y H 0.4068 0.2601 0.1925 0.075 Uiso 1 1 calc R U . . .
C46Y C 0.6047(4) 0.3377(3) 0.2209(2) 0.0540(11) Uani 1 1 d . . . . .
H46Y H 0.5897 0.3653 0.2628 0.065 Uiso 1 1 calc R U . . .
C47Y C 0.3946(6) 0.1611(4) 0.0759(3) 0.0760(15) Uani 1 1 d . . . . .
H47Y H 0.3056 0.1547 0.0880 0.091 Uiso 1 1 calc R U . . .
C48Y C 0.4008(7) 0.1073(4) 0.0233(3) 0.0916(19) Uani 1 1 d . . . . .
H48C H 0.4873 0.1108 0.0090 0.110 Uiso 1 1 calc R U . . .
H48D H 0.3188 0.0641 -0.0010 0.110 Uiso 1 1 calc R U . . .
S1Y1 S 1.1319(6) 0.2857(4) 0.1600(9) 0.095(3) Uani 0.70(4) 1 d . . P B 1
S1Y2 S 1.1348(10) 0.3082(18) 0.1274(16) 0.089(7) Uani 0.30(4) 1 d . . P B 2
C27Z C 0.9693(17) 1.0132(19) 0.1251(11) 0.062(7) Uani 0.338(19) 1 d D . P A 2
H27Z H 1.0183 0.9766 0.1407 0.074 Uiso 0.338(19) 1 calc R U P A 2
C28Z C 1.0140(16) 1.0539(10) 0.0737(8) 0.056(6) Uani 0.338(19) 1 d . . P A 2
H28E H 0.9664 1.0908 0.0575 0.068 Uiso 0.338(19) 1 calc R U P A 2
H28F H 1.0918 1.0445 0.0555 0.068 Uiso 0.338(19) 1 calc R U P A 2
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
C2 C1 C8 173(2) . 1_455
C2 C1 C4 82.6(17) . 2_665
C8 C1 C4 90.7(16) 1_455 2_665
C3 C2 C1 171(2) . .
C2 C3 C4 158(2) . .
C3 C4 C5 161(2) . .
C3 C4 C1 110.7(17) . 2_665
C5 C4 C1 88.6(17) . 2_665
C6 C5 C4 160(2) . .
C6 C5 C8 67.1(14) . 2_765
C4 C5 C8 93.6(16) . 2_765
C7 C6 C5 163.2(19) . .
C7 C6 C8 123.5(15) . 2_765
C5 C6 C8 72.3(14) . 2_765
C6 C7 C8 145.3(18) . .
C7 C8 C1 139.5(19) . 1_655
C7 C8 C6 91.2(14) . 2_765
C1 C8 C6 127.4(17) 1_655 2_765
C7 C8 C5 131.6(18) . 2_765
C1 C8 C5 87.0(16) 1_655 2_765
C6 C8 C5 40.7(8) 2_765 2_765
N1X Ni1X N2X 178.21(16) . .
N1X Ni1X N31X 89.70(16) . .
N2X Ni1X N31X 91.99(16) . .
N1X Ni1X N21X 90.46(15) . .
N2X Ni1X N21X 88.94(15) . .
N31X Ni1X N21X 90.50(16) . .
N1X Ni1X N11X 89.02(15) . .
N2X Ni1X N11X 89.31(15) . .
N31X Ni1X N11X 178.06(15) . .
N21X Ni1X N11X 90.97(14) . .
N1X Ni1X N41X 90.57(15) . .
N2X Ni1X N41X 90.03(15) . .
N31X Ni1X N41X 89.58(15) . .
N21X Ni1X N41X 178.97(13) . .
N11X Ni1X N41X 88.98(14) . .
C1X N1X Ni1X 171.3(4) . .
C2X N2X Ni1X 157.0(4) . .
C16X N11X C12X 116.9(4) . .
C16X N11X Ni1X 124.2(3) . .
C12X N11X Ni1X 118.9(3) . .
C26X N21X C22X 116.7(4) . .
C26X N21X Ni1X 121.7(3) . .
C22X N21X Ni1X 121.3(3) . .
C32X N31X C36X 117.0(5) . .
C32X N31X Ni1X 121.2(4) . .
C36X N31X Ni1X 121.1(4) . .
C46X N41X C42X 116.2(4) . .
C46X N41X Ni1X 122.1(3) . .
C42X N41X Ni1X 121.6(3) . .
N1X C1X S1X 179.8(5) . .
N2X C2X S2X 178.5(4) . .
N11X C12X C13X 123.7(5) . .
N11X C12X H12X 118.2 . .
C13X C12X H12X 118.2 . .
C14X C13X C12X 119.8(5) . .
C14X C13X H13X 120.1 . .
C12X C13X H13X 120.1 . .
C13X C14X C15X 117.4(4) . .
C13X C14X C17X 122.1(5) . .
C15X C14X C17X 120.5(5) . .
C16X C15X C14X 119.1(5) . .
C16X C15X H15X 120.5 . .
C14X C15X H15X 120.5 . .
N11X C16X C15X 123.1(5) . .
N11X C16X H16X 118.4 . .
C15X C16X H16X 118.4 . .
C18X C17X C14X 125.8(6) . .
C18X C17X H17X 117.1 . .
C14X C17X H17X 117.1 . .
C17X C18X H18A 120.0 . .
C17X C18X H18B 120.0 . .
H18A C18X H18B 120.0 . .
N21X C22X C23X 122.5(5) . .
N21X C22X H22X 118.7 . .
C23X C22X H22X 118.7 . .
C22X C23X C24X 120.3(5) . .
C22X C23X H23X 119.9 . .
C24X C23X H23X 119.9 . .
C25X C24X C23X 116.2(5) . .
C25X C24X C27X 112.5(7) . .
C23X C24X C27X 131.3(7) . .
C25X C24X C27Z 137.5(11) . .
C23X C24X C27Z 105.4(11) . .
C26X C25X C24X 120.5(5) . .
C26X C25X H25X 119.7 . .
C24X C25X H25X 119.7 . .
N21X C26X C25X 123.7(5) . .
N21X C26X H26X 118.2 . .
C25X C26X H26X 118.2 . .
C28X C27X C24X 114.4(10) . .
C28X C27X H27X 122.8 . .
C24X C27X H27X 122.8 . .
C27X C28X H28A 120.0 . .
C27X C28X H28B 120.0 . .
H28A C28X H28B 120.0 . .
N31X C32X C33X 121.2(6) . .
N31X C32X H32X 119.4 . .
C33X C32X H32X 119.4 . .
C32X C33X C34X 118.1(7) . .
C32X C33X H33X 121.0 . .
C34X C33X H33X 121.0 . .
C35X C34X C33X 117.8(7) . .
C35X C34X C37X 110.1(9) . .
C33X C34X C37X 132.0(9) . .
C34X C35X C36X 120.5(8) . .
C34X C35X H35X 119.8 . .
C36X C35X H35X 119.8 . .
C35X C36X N31X 125.2(7) . .
C35X C36X H36X 117.4 . .
N31X C36X H36X 117.4 . .
C38X C37X C34X 113.6(10) . .
C38X C37X H37X 123.2 . .
C34X C37X H37X 123.2 . .
C37X C38X H38A 120.0 . .
C37X C38X H38B 120.0 . .
H38A C38X H38B 120.0 . .
N41X C42X C43X 123.3(4) . .
N41X C42X H42X 118.3 . .
C43X C42X H42X 118.3 . .
C44X C43X C42X 120.9(5) . .
C44X C43X H43X 119.6 . .
C42X C43X H43X 119.6 . .
C43X C44X C45X 115.9(5) . .
C43X C44X C47X 123.0(5) . .
C45X C44X C47X 121.1(5) . .
C46X C45X C44X 120.4(4) . .
C46X C45X H45X 119.8 . .
C44X C45X H45X 119.8 . .
N41X C46X C45X 123.2(5) . .
N41X C46X H46X 118.4 . .
C45X C46X H46X 118.4 . .
C48X C47X C44X 126.4(6) . .
C48X C47X H47X 116.8 . .
C44X C47X H47X 116.8 . .
C47X C48X H48A 120.0 . .
C47X C48X H48B 120.0 . .
H48A C48X H48B 120.0 . .
N1Y Ni1Y N2Y 176.18(15) . .
N1Y Ni1Y N31Y 90.46(14) . .
N2Y Ni1Y N31Y 92.08(14) . .
N1Y Ni1Y N41Y 91.43(14) . .
N2Y Ni1Y N41Y 91.45(14) . .
N31Y Ni1Y N41Y 89.30(13) . .
N1Y Ni1Y N11Y 87.47(15) . .
N2Y Ni1Y N11Y 90.03(15) . .
N31Y Ni1Y N11Y 177.75(14) . .
N41Y Ni1Y N11Y 89.89(14) . .
N1Y Ni1Y N21Y 90.06(14) . .
N2Y Ni1Y N21Y 87.16(14) . .
N31Y Ni1Y N21Y 88.69(13) . .
N41Y Ni1Y N21Y 177.51(13) . .
N11Y Ni1Y N21Y 92.17(14) . .
C1Y N1Y Ni1Y 155.6(4) . .
C2Y N2Y Ni1Y 156.8(4) . .
C16Y N11Y C12Y 116.4(4) . .
C16Y N11Y Ni1Y 122.5(3) . .
C12Y N11Y Ni1Y 120.0(3) . .
C26Y N21Y C22Y 115.5(4) . .
C26Y N21Y Ni1Y 121.8(3) . .
C22Y N21Y Ni1Y 122.7(3) . .
C36Y N31Y C32Y 117.1(4) . .
C36Y N31Y Ni1Y 122.2(3) . .
C32Y N31Y Ni1Y 120.7(3) . .
C46Y N41Y C42Y 116.1(4) . .
C46Y N41Y Ni1Y 121.3(3) . .
C42Y N41Y Ni1Y 122.6(3) . .
N1Y C1Y S1Y1 171.4(9) . .
N1Y C1Y S1Y2 160.4(16) . .
N2Y C2Y S2Y 178.6(4) . .
N11Y C12Y C13Y 121.4(5) . .
N11Y C12Y H12Y 119.3 . .
C13Y C12Y H12Y 119.3 . .
C14Y C13Y C12Y 120.9(5) . .
C14Y C13Y H13Y 119.5 . .
C12Y C13Y H13Y 119.5 . .
C15Y C14Y C13Y 116.2(5) . .
C15Y C14Y C17Y 120.4(6) . .
C13Y C14Y C17Y 123.4(5) . .
C14Y C15Y C16Y 120.3(5) . .
C14Y C15Y H15Y 119.8 . .
C16Y C15Y H15Y 119.8 . .
N11Y C16Y C15Y 124.4(5) . .
N11Y C16Y H16Y 117.8 . .
C15Y C16Y H16Y 117.8 . .
C18Y C17Y C14Y 127.2(8) . .
C18Y C17Y H17Y 116.4 . .
C14Y C17Y H17Y 116.4 . .
C17Y C18Y H18C 120.0 . .
C17Y C18Y H18D 120.0 . .
H18C C18Y H18D 120.0 . .
N21Y C22Y C23Y 123.6(4) . .
N21Y C22Y H22Y 118.2 . .
C23Y C22Y H22Y 118.2 . .
C22Y C23Y C24Y 120.9(4) . .
C22Y C23Y H23Y 119.5 . .
C24Y C23Y H23Y 119.5 . .
C23Y C24Y C25Y 115.3(4) . .
C23Y C24Y C27Y 125.1(5) . .
C25Y C24Y C27Y 119.6(4) . .
C26Y C25Y C24Y 120.7(4) . .
C26Y C25Y H25Y 119.6 . .
C24Y C25Y H25Y 119.6 . .
N21Y C26Y C25Y 123.9(4) . .
N21Y C26Y H26Y 118.1 . .
C25Y C26Y H26Y 118.1 . .
C28Y C27Y C24Y 126.0(6) . .
C28Y C27Y H27Y 117.0 . .
C24Y C27Y H27Y 117.0 . .
C27Y C28Y H28C 120.0 . .
C27Y C28Y H28D 120.0 . .
H28C C28Y H28D 120.0 . .
N31Y C32Y C33Y 123.0(4) . .
N31Y C32Y H32Y 118.5 . .
C33Y C32Y H32Y 118.5 . .
C32Y C33Y C34Y 120.1(4) . .
C32Y C33Y H33Y 120.0 . .
C34Y C33Y H33Y 120.0 . .
C33Y C34Y C35Y 116.5(4) . .
C33Y C34Y C37Y 123.1(5) . .
C35Y C34Y C37Y 120.4(5) . .
C36Y C35Y C34Y 120.3(4) . .
C36Y C35Y H35Y 119.9 . .
C34Y C35Y H35Y 119.9 . .
N31Y C36Y C35Y 123.0(4) . .
N31Y C36Y H36Y 118.5 . .
C35Y C36Y H36Y 118.5 . .
C38Y C37Y C34Y 125.6(6) . .
C38Y C37Y H37Y 117.2 . .
C34Y C37Y H37Y 117.2 . .
C37Y C38Y H38C 120.0 . .
C37Y C38Y H38D 120.0 . .
H38C C38Y H38D 120.0 . .
N41Y C42Y C43Y 124.2(5) . .
N41Y C42Y H42Y 117.9 . .
C43Y C42Y H42Y 117.9 . .
C42Y C43Y C44Y 119.2(5) . .
C42Y C43Y H43Y 120.4 . .
C44Y C43Y H43Y 120.4 . .
C45Y C44Y C43Y 116.1(4) . .
C45Y C44Y C47Y 120.8(5) . .
C43Y C44Y C47Y 123.1(5) . .
C44Y C45Y C46Y 121.2(4) . .
C44Y C45Y H45Y 119.4 . .
C46Y C45Y H45Y 119.4 . .
N41Y C46Y C45Y 123.1(5) . .
N41Y C46Y H46Y 118.4 . .
C45Y C46Y H46Y 118.4 . .
C48Y C47Y C44Y 126.8(6) . .
C48Y C47Y H47Y 116.6 . .
C44Y C47Y H47Y 116.6 . .
C47Y C48Y H48C 120.0 . .
C47Y C48Y H48D 120.0 . .
H48C C48Y H48D 120.0 . .
C28Z C27Z C24X 122(2) . .
C28Z C27Z H27Z 118.8 . .
C24X C27Z H27Z 118.8 . .
C27Z C28Z H28E 120.0 . .
C27Z C28Z H28F 120.0 . .
H28E C28Z H28F 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.20(2) .
C1 C8 1.52(2) 1_455
C1 C4 1.90(2) 2_665
C2 C3 1.14(2) .
C3 C4 1.31(2) .
C4 C5 1.44(2) .
C4 C1 1.90(2) 2_665
C5 C6 1.29(2) .
C5 C8 1.88(3) 2_765
C6 C7 1.266(18) .
C6 C8 1.82(2) 2_765
C7 C8 1.271(19) .
C8 C1 1.52(2) 1_655
C8 C6 1.82(2) 2_765
C8 C5 1.88(3) 2_765
Ni1X N1X 2.044(4) .
Ni1X N2X 2.059(4) .
Ni1X N31X 2.101(4) .
Ni1X N21X 2.119(4) .
Ni1X N11X 2.133(4) .
Ni1X N41X 2.137(4) .
S1X C1X 1.619(5) .
S2X C2X 1.630(5) .
N1X C1X 1.148(6) .
N2X C2X 1.156(5) .
N11X C16X 1.328(6) .
N11X C12X 1.337(6) .
N21X C26X 1.336(6) .
N21X C22X 1.342(6) .
N31X C32X 1.337(7) .
N31X C36X 1.343(7) .
N41X C46X 1.336(6) .
N41X C42X 1.343(6) .
C12X C13X 1.372(7) .
C12X H12X 0.9500 .
C13X C14X 1.364(7) .
C13X H13X 0.9500 .
C14X C15X 1.397(7) .
C14X C17X 1.484(7) .
C15X C16X 1.385(7) .
C15X H15X 0.9500 .
C16X H16X 0.9500 .
C17X C18X 1.310(8) .
C17X H17X 0.9500 .
C18X H18A 0.9500 .
C18X H18B 0.9500 .
C22X C23X 1.367(7) .
C22X H22X 0.9500 .
C23X C24X 1.394(8) .
C23X H23X 0.9500 .
C24X C25X 1.374(8) .
C24X C27X 1.493(12) .
C24X C27Z 1.543(16) .
C25X C26X 1.353(8) .
C25X H25X 0.9500 .
C26X H26X 0.9500 .
C27X C28X 1.220(18) .
C27X H27X 0.9500 .
C28X H28A 0.9500 .
C28X H28B 0.9500 .
C32X C33X 1.413(8) .
C32X H32X 0.9500 .
C33X C34X 1.434(12) .
C33X H33X 0.9500 .
C34X C35X 1.331(12) .
C34X C37X 1.513(11) .
C35X C36X 1.331(9) .
C35X H35X 0.9500 .
C36X H36X 0.9500 .
C37X C38X 1.263(5) .
C37X H37X 0.9500 .
C38X H38A 0.9500 .
C38X H38B 0.9500 .
C42X C43X 1.376(7) .
C42X H42X 0.9500 .
C43X C44X 1.374(7) .
C43X H43X 0.9500 .
C44X C45X 1.389(7) .
C44X C47X 1.478(8) .
C45X C46X 1.383(7) .
C45X H45X 0.9500 .
C46X H46X 0.9500 .
C47X C48X 1.300(9) .
C47X H47X 0.9500 .
C48X H48A 0.9500 .
C48X H48B 0.9500 .
Ni1Y N1Y 2.053(4) .
Ni1Y N2Y 2.056(4) .
Ni1Y N31Y 2.112(3) .
Ni1Y N41Y 2.136(4) .
Ni1Y N11Y 2.140(4) .
Ni1Y N21Y 2.143(4) .
S2Y C2Y 1.623(6) .
N1Y C1Y 1.140(6) .
N2Y C2Y 1.158(6) .
N11Y C16Y 1.330(6) .
N11Y C12Y 1.347(6) .
N21Y C26Y 1.341(5) .
N21Y C22Y 1.352(5) .
N31Y C36Y 1.342(5) .
N31Y C32Y 1.343(5) .
N41Y C46Y 1.329(5) .
N41Y C42Y 1.331(6) .
C1Y S1Y1 1.617(7) .
C1Y S1Y2 1.781(13) .
C12Y C13Y 1.398(7) .
C12Y H12Y 0.9500 .
C13Y C14Y 1.383(8) .
C13Y H13Y 0.9500 .
C14Y C15Y 1.364(7) .
C14Y C17Y 1.496(8) .
C15Y C16Y 1.371(7) .
C15Y H15Y 0.9500 .
C16Y H16Y 0.9500 .
C17Y C18Y 1.215(9) .
C17Y H17Y 0.9500 .
C18Y H18C 0.9500 .
C18Y H18D 0.9500 .
C22Y C23Y 1.364(7) .
C22Y H22Y 0.9500 .
C23Y C24Y 1.387(7) .
C23Y H23Y 0.9500 .
C24Y C25Y 1.393(6) .
C24Y C27Y 1.476(7) .
C25Y C26Y 1.365(6) .
C25Y H25Y 0.9500 .
C26Y H26Y 0.9500 .
C27Y C28Y 1.283(8) .
C27Y H27Y 0.9500 .
C28Y H28C 0.9500 .
C28Y H28D 0.9500 .
C32Y C33Y 1.374(6) .
C32Y H32Y 0.9500 .
C33Y C34Y 1.387(7) .
C33Y H33Y 0.9500 .
C34Y C35Y 1.392(7) .
C34Y C37Y 1.472(7) .
C35Y C36Y 1.368(6) .
C35Y H35Y 0.9500 .
C36Y H36Y 0.9500 .
C37Y C38Y 1.317(9) .
C37Y H37Y 0.9500 .
C38Y H38C 0.9500 .
C38Y H38D 0.9500 .
C42Y C43Y 1.380(7) .
C42Y H42Y 0.9500 .
C43Y C44Y 1.391(7) .
C43Y H43Y 0.9500 .
C44Y C45Y 1.368(7) .
C44Y C47Y 1.469(7) .
C45Y C46Y 1.375(6) .
C45Y H45Y 0.9500 .
C46Y H46Y 0.9500 .
C47Y C48Y 1.290(8) .
C47Y H47Y 0.9500 .
C48Y H48C 0.9500 .
C48Y H48D 0.9500 .
C27Z C28Z 1.41(3) .
C27Z H27Z 0.9500 .
C28Z H28E 0.9500 .
C28Z H28F 0.9500 .
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
C2 C3 C4 C5 -177(5) . .
C2 C3 C4 C1 0(6) . 2_665
C3 C4 C5 C6 166(5) . .
C1 C4 C5 C6 -12(6) 2_665 .
C3 C4 C5 C8 179(100) . 2_765
C1 C4 C5 C8 1.2(12) 2_665 2_765
C4 C5 C6 C7 -147(5) . .
C8 C5 C6 C7 -161(7) 2_765 .
C4 C5 C6 C8 14(6) . 2_765
C5 C6 C7 C8 160(5) . .
C8 C6 C7 C8 2(4) 2_765 .
C6 C7 C8 C1 162(2) . 1_655
C6 C7 C8 C6 -1(4) . 2_765
C6 C7 C8 C5 4(4) . 2_765
C16X N11X C12X C13X -0.6(7) . .
Ni1X N11X C12X C13X 177.2(4) . .
N11X C12X C13X C14X 0.7(7) . .
C12X C13X C14X C15X -0.8(7) . .
C12X C13X C14X C17X -179.3(4) . .
C13X C14X C15X C16X 0.9(6) . .
C17X C14X C15X C16X 179.4(4) . .
C12X N11X C16X C15X 0.7(7) . .
Ni1X N11X C16X C15X -176.9(3) . .
C14X C15X C16X N11X -0.9(7) . .
C13X C14X C17X C18X -16.5(8) . .
C15X C14X C17X C18X 165.0(5) . .
C26X N21X C22X C23X -2.8(7) . .
Ni1X N21X C22X C23X 171.2(4) . .
N21X C22X C23X C24X 0.7(8) . .
C22X C23X C24X C25X 2.2(8) . .
C22X C23X C24X C27X 179.6(9) . .
C22X C23X C24X C27Z -168.8(11) . .
C23X C24X C25X C26X -2.8(8) . .
C27X C24X C25X C26X 179.3(7) . .
C27Z C24X C25X C26X 164.3(15) . .
C22X N21X C26X C25X 2.2(7) . .
Ni1X N21X C26X C25X -171.8(4) . .
C24X C25X C26X N21X 0.7(8) . .
C25X C24X C27X C28X -159.9(10) . .
C23X C24X C27X C28X 22.5(17) . .
C36X N31X C32X C33X -2.6(8) . .
Ni1X N31X C32X C33X 167.9(4) . .
N31X C32X C33X C34X 0.9(8) . .
C32X C33X C34X C35X 2.6(9) . .
C32X C33X C34X C37X -179.0(7) . .
C33X C34X C35X C36X -4.4(10) . .
C37X C34X C35X C36X 176.9(6) . .
C34X C35X C36X N31X 2.9(10) . .
C32X N31X C36X C35X 0.8(8) . .
Ni1X N31X C36X C35X -169.6(5) . .
C35X C34X C37X C38X -175.4(8) . .
C33X C34X C37X C38X 6.1(12) . .
C46X N41X C42X C43X -0.3(6) . .
Ni1X N41X C42X C43X -179.4(3) . .
N41X C42X C43X C44X 1.3(7) . .
C42X C43X C44X C45X -0.1(7) . .
C42X C43X C44X C47X -179.0(4) . .
C43X C44X C45X C46X -2.0(7) . .
C47X C44X C45X C46X 176.9(4) . .
C42X N41X C46X C45X -1.9(7) . .
Ni1X N41X C46X C45X 177.2(3) . .
C44X C45X C46X N41X 3.1(7) . .
C43X C44X C47X C48X 20.0(8) . .
C45X C44X C47X C48X -158.8(6) . .
Ni1Y N1Y C1Y S1Y2 102.0(17) . .
C16Y N11Y C12Y C13Y -3.9(6) . .
Ni1Y N11Y C12Y C13Y 164.8(4) . .
N11Y C12Y C13Y C14Y -1.2(7) . .
C12Y C13Y C14Y C15Y 5.4(7) . .
C12Y C13Y C14Y C17Y -172.4(5) . .
C13Y C14Y C15Y C16Y -4.7(7) . .
C17Y C14Y C15Y C16Y 173.3(5) . .
C12Y N11Y C16Y C15Y 4.9(7) . .
Ni1Y N11Y C16Y C15Y -163.6(4) . .
C14Y C15Y C16Y N11Y -0.5(8) . .
C15Y C14Y C17Y C18Y -178.3(9) . .
C13Y C14Y C17Y C18Y -0.5(12) . .
C26Y N21Y C22Y C23Y -0.1(7) . .
Ni1Y N21Y C22Y C23Y 178.6(4) . .
N21Y C22Y C23Y C24Y -2.4(8) . .
C22Y C23Y C24Y C25Y 2.9(7) . .
C22Y C23Y C24Y C27Y -174.9(5) . .
C23Y C24Y C25Y C26Y -1.1(7) . .
C27Y C24Y C25Y C26Y 176.8(5) . .
C22Y N21Y C26Y C25Y 2.0(7) . .
Ni1Y N21Y C26Y C25Y -176.7(4) . .
C24Y C25Y C26Y N21Y -1.4(7) . .
C23Y C24Y C27Y C28Y 10.9(9) . .
C25Y C24Y C27Y C28Y -166.7(6) . .
C36Y N31Y C32Y C33Y -1.6(6) . .
Ni1Y N31Y C32Y C33Y 176.2(3) . .
N31Y C32Y C33Y C34Y -0.3(7) . .
C32Y C33Y C34Y C35Y 2.5(7) . .
C32Y C33Y C34Y C37Y -176.8(4) . .
C33Y C34Y C35Y C36Y -2.9(7) . .
C37Y C34Y C35Y C36Y 176.4(4) . .
C32Y N31Y C36Y C35Y 1.1(6) . .
Ni1Y N31Y C36Y C35Y -176.6(3) . .
C34Y C35Y C36Y N31Y 1.1(7) . .
C33Y C34Y C37Y C38Y 13.4(9) . .
C35Y C34Y C37Y C38Y -165.8(6) . .
C46Y N41Y C42Y C43Y -3.3(8) . .
Ni1Y N41Y C42Y C43Y 176.8(4) . .
N41Y C42Y C43Y C44Y 1.8(9) . .
C42Y C43Y C44Y C45Y 1.3(8) . .
C42Y C43Y C44Y C47Y -178.7(5) . .
C43Y C44Y C45Y C46Y -2.6(7) . .
C47Y C44Y C45Y C46Y 177.4(5) . .
C42Y N41Y C46Y C45Y 1.9(7) . .
Ni1Y N41Y C46Y C45Y -178.2(4) . .
C44Y C45Y C46Y N41Y 1.1(8) . .
C45Y C44Y C47Y C48Y -168.7(6) . .
C43Y C44Y C47Y C48Y 11.3(9) . .
C25X C24X C27Z C28Z 13(3) . .
C23X C24X C27Z C28Z -178.7(17) . .
