#------------------------------------------------------------------------------
#$Date: 2019-11-24 10:05:17 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237570 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/84/4088442.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_4088442
loop_
_publ_author_name
'Chakraborty, Uttam'
'Urban, Franziska'
'Mühldorf, Bernd'
'Rebreyend, Christophe'
'de Bruin, Bas'
'van Velzen, Niels'
'Harder, Sjoerd'
'Wolf, Robert'
_publ_section_title
;
 Accessing the CpArNi(I) Synthon: Reactions with N-Heterocyclic Carbenes,
 TEMPO, Sulfur, and Selenium
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              1624
_journal_paper_doi               10.1021/acs.organomet.6b00084
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C45 H45 Ni Se, C3 H3'
_chemical_formula_sum            'C48 H48 Ni Se'
_chemical_formula_weight         762.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-11-19
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                93.5632(19)
_cell_angle_beta                 113.434(2)
_cell_angle_gamma                115.153(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2418(2)
_cell_length_b                   13.8410(3)
_cell_length_c                   14.1751(3)
_cell_measurement_reflns_used    36261
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      74.1930
_cell_measurement_theta_min      3.5190
_cell_volume                     1915.90(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -74.00   20.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.0756   77.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega   20.00  113.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0756   57.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
  3 omega  -23.00   67.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0756  -57.0000 -150.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega   43.00  121.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
  6 omega   95.00  139.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   30.0000  -90.0000 44

#__ type_ start__ end____ width___ exp.time_
  7 omega  100.00  127.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  125.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
  8 omega   34.00  119.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
  9 omega  136.00  162.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  125.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   71.00   99.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
 11 omega   89.00  115.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   73.00  108.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000 -120.0000 35

#__ type_ start__ end____ width___ exp.time_
 13 omega   37.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000   90.0000 54

#__ type_ start__ end____ width___ exp.time_
 14 omega   33.00  109.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
 16 omega   28.00  105.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000   60.0000 77

#__ type_ start__ end____ width___ exp.time_
 17 omega   90.00  120.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
 18 omega   57.00  129.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -61.0000 -180.0000 72

#__ type_ start__ end____ width___ exp.time_
 19 omega  143.00  170.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   30.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 20 omega   32.00   87.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000   30.0000 55

#__ type_ start__ end____ width___ exp.time_
 21 omega   23.00   89.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000    0.0000 66

#__ type_ start__ end____ width___ exp.time_
 22 omega   92.00  166.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   30.0000  -60.0000 74

#__ type_ start__ end____ width___ exp.time_
 23 omega  100.00  134.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -79.0000    1.8774 34

#__ type_ start__ end____ width___ exp.time_
 24 omega  120.00  171.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000  150.0000 51

#__ type_ start__ end____ width___ exp.time_
 25 omega   83.00  166.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   53.0000 -146.8928 83

#__ type_ start__ end____ width___ exp.time_
 26 omega   38.00   64.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -79.0000    1.8774 26

#__ type_ start__ end____ width___ exp.time_
 27 omega  -49.00   27.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.0756   37.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
 28 omega   20.00  113.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0756   57.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
 29 omega   14.00  116.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0756   77.0000   30.0000 102

#__ type_ start__ end____ width___ exp.time_
 30 omega   20.00  113.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0756   57.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
 31 omega   74.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000   60.0000 102

#__ type_ start__ end____ width___ exp.time_
 32 omega   82.00  173.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000  120.0000 91

#__ type_ start__ end____ width___ exp.time_
 33 omega   77.00  174.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   69.0000  -25.8546 97

#__ type_ start__ end____ width___ exp.time_
 34 omega   79.00  174.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   61.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
 35 omega   82.00  173.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   45.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
 36 omega   74.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000 -120.0000 102

#__ type_ start__ end____ width___ exp.time_
 37 omega   74.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
 38 omega   74.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000 -150.0000 102

#__ type_ start__ end____ width___ exp.time_
 39 omega   33.00  135.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -77.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
 40 omega   79.00  174.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   61.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 41 omega   74.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
 42 omega   23.00  109.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -94.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
 43 omega   74.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000  -60.0000 102

#__ type_ start__ end____ width___ exp.time_
 44 omega   74.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000   30.0000 102

#__ type_ start__ end____ width___ exp.time_
 45 omega   79.00  174.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   61.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
 46 omega   79.00  174.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   61.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
 47 omega  -49.00   27.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -44.0756   37.0000  -60.0000 76

#__ type_ start__ end____ width___ exp.time_
 48 omega   14.00  116.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0756   77.0000  -30.0000 102

#__ type_ start__ end____ width___ exp.time_
 49 omega   14.00  116.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0756   77.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
 50 omega   14.00  116.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0756   77.0000  150.0000 102

#__ type_ start__ end____ width___ exp.time_
 51 omega   76.00  174.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   71.0000   -8.5648 98

#__ type_ start__ end____ width___ exp.time_
 52 omega   79.00  174.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   61.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
 53 omega   74.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000 -180.0000 102

#__ type_ start__ end____ width___ exp.time_
 54 omega   74.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000   15.2964 102

#__ type_ start__ end____ width___ exp.time_
 55 omega   79.00  174.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   61.0000  -30.0000 95

#__ type_ start__ end____ width___ exp.time_
 56 omega   74.00   99.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000  120.0000 25

#__ type_ start__ end____ width___ exp.time_
 57 omega   74.00  176.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   77.0000  150.0000 102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0144775000
_diffrn_orient_matrix_UB_12      0.0982539000
_diffrn_orient_matrix_UB_13      0.0388369000
_diffrn_orient_matrix_UB_21      0.1547645000
_diffrn_orient_matrix_UB_22      0.0650392000
_diffrn_orient_matrix_UB_23      0.0768548000
_diffrn_orient_matrix_UB_31      0.0251075000
_diffrn_orient_matrix_UB_32      0.0500616000
_diffrn_orient_matrix_UB_33      -0.0882837000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            58042
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.454
_diffrn_reflns_theta_min         3.538
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.047
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.2441
_exptl_crystal_size_mid          0.1605
_exptl_crystal_size_min          0.1368
_refine_diff_density_max         1.680
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         7771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0620P)²+2.4200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1256
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7446
_reflns_number_total             7771
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            6.cif
_cod_data_source_block           fu40
_cod_original_cell_volume        1915.91(8)
_cod_database_code               4088442
_chemical_oxdiff_formula         'C48 H48 Ni1 Se1'
_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.
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Se1(0.7) Se1A(0.3)
3.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C12(H12A,H12B), C36(H36A,H36B), C28(H28A,H28B), C44(H44A,H44B)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C7(H7), C8(H8), C15(H15), C35(H35), C31(H31), C19(H19), C34(H34),
 C18(H18), C11(H11), C23(H23), C27(H27), C32(H32), C10(H10), C43(H43), C26(H26),
  C24(H24), C39(H39), C42(H42), C40(H40), C46(H46), C47(H47), C48(H48)
3.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C37(H37A,H37B,H37C), C29(H29A,H29B,H29C), C13(H13A,H13B,
 H13C), C45(H45A,H45B,H45C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.85806(3) 0.50038(3) 0.49780(3) 0.01937(11) Uani 1 1 d . . . .
Se1 Se 0.96352(11) 0.39629(7) 0.53265(10) 0.0643(4) Uani 0.7 1 d . P A 1
C30 C 0.5719(2) 0.28058(16) 0.45202(16) 0.0202(4) Uani 1 1 d . . . .
C4 C 0.6556(2) 0.40245(16) 0.47636(16) 0.0201(4) Uani 1 1 d . . . .
C3 C 0.6526(2) 0.46537(16) 0.39972(16) 0.0201(4) Uani 1 1 d . . . .
C22 C 0.5730(2) 0.42014(16) 0.28189(16) 0.0220(4) Uani 1 1 d . . . .
C6 C 0.8840(2) 0.69235(16) 0.66057(16) 0.0198(4) Uani 1 1 d . . . .
C16 C 0.8955(2) 0.86270(17) 0.41059(18) 0.0248(4) Uani 1 1 d . . . .
H16 H 0.9818 0.9235 0.4342 0.030 Uiso 1 1 calc R . . .
C1 C 0.7936(2) 0.58941(16) 0.57022(16) 0.0194(4) Uani 1 1 d . . . .
C5 C 0.7416(2) 0.47896(16) 0.58177(16) 0.0203(4) Uani 1 1 d . . . .
C38 C 0.7612(2) 0.45075(16) 0.68380(17) 0.0230(4) Uani 1 1 d . . . .
C7 C 0.8385(2) 0.76651(17) 0.67341(17) 0.0227(4) Uani 1 1 d . . . .
H7 H 0.7543 0.7546 0.6218 0.027 Uiso 1 1 calc R . . .
C8 C 0.9182(2) 0.85837(17) 0.76297(18) 0.0250(4) Uani 1 1 d . . . .
H8 H 0.8857 0.9064 0.7710 0.030 Uiso 1 1 calc R . . .
C14 C 0.7555(2) 0.67742(16) 0.41321(16) 0.0203(4) Uani 1 1 d . . . .
C2 C 0.7379(2) 0.58157(16) 0.45797(16) 0.0197(4) Uani 1 1 d . . . .
C9 C 1.0453(2) 0.87955(17) 0.84038(17) 0.0248(4) Uani 1 1 d . . . .
C15 C 0.8836(2) 0.77047(17) 0.44897(17) 0.0240(4) Uani 1 1 d . . . .
H15 H 0.9615 0.7709 0.4987 0.029 Uiso 1 1 calc R . . .
C17 C 0.7817(2) 0.86610(17) 0.33803(17) 0.0249(4) Uani 1 1 d . . . .
C35 C 0.4873(2) 0.23919(17) 0.49944(17) 0.0240(4) Uani 1 1 d . . . .
H35 H 0.4885 0.2884 0.5481 0.029 Uiso 1 1 calc R . . .
C31 C 0.5685(2) 0.20483(17) 0.37957(17) 0.0245(4) Uani 1 1 d . . . .
H31 H 0.6243 0.2301 0.3472 0.029 Uiso 1 1 calc R . . .
C19 C 0.6409(2) 0.67927(17) 0.33835(16) 0.0229(4) Uani 1 1 d . . . .
H19 H 0.5548 0.6172 0.3122 0.027 Uiso 1 1 calc R . . .
C34 C 0.4013(2) 0.12566(18) 0.47515(18) 0.0266(4) Uani 1 1 d . . . .
H34 H 0.3456 0.1001 0.5075 0.032 Uiso 1 1 calc R . . .
C18 C 0.6538(2) 0.77263(18) 0.30250(17) 0.0254(4) Uani 1 1 d . . . .
H18 H 0.5759 0.7729 0.2539 0.030 Uiso 1 1 calc R . . .
C11 C 1.0121(2) 0.71401(17) 0.73718(17) 0.0252(4) Uani 1 1 d . . . .
H11 H 1.0448 0.6661 0.7291 0.030 Uiso 1 1 calc R . . .
C33 C 0.3976(2) 0.05003(17) 0.40326(18) 0.0263(4) Uani 1 1 d . . . .
C25 C 0.4174(3) 0.33783(18) 0.05678(17) 0.0292(5) Uani 1 1 d . . . .
C23 C 0.6314(2) 0.46048(18) 0.21616(18) 0.0280(5) Uani 1 1 d . . . .
H23 H 0.7228 0.5149 0.2466 0.034 Uiso 1 1 calc R . . .
C27 C 0.4360(2) 0.33804(17) 0.23345(17) 0.0249(4) Uani 1 1 d . . . .
H27 H 0.3952 0.3100 0.2759 0.030 Uiso 1 1 calc R . . .
C32 C 0.4812(2) 0.09098(18) 0.35575(18) 0.0276(5) Uani 1 1 d . . . .
H32 H 0.4790 0.0414 0.3067 0.033 Uiso 1 1 calc R . . .
C10 C 1.0918(2) 0.80661(18) 0.82585(18) 0.0270(4) Uani 1 1 d . . . .
H10 H 1.1774 0.8200 0.8762 0.032 Uiso 1 1 calc R . . .
C20 C 0.7966(3) 0.96885(19) 0.3007(2) 0.0318(5) Uani 1 1 d . . . .
H20A H 0.7447 0.9471 0.2233 0.038 Uiso 1 1 calc R . . .
H20B H 0.8920 1.0168 0.3203 0.038 Uiso 1 1 calc R . . .
C43 C 0.7374(2) 0.50428(18) 0.75430(18) 0.0288(5) Uani 1 1 d . . . .
H43 H 0.7193 0.5620 0.7395 0.035 Uiso 1 1 calc R . . .
C26 C 0.3593(2) 0.29748(18) 0.12265(18) 0.0287(5) Uani 1 1 d . . . .
H26 H 0.2681 0.2427 0.0920 0.034 Uiso 1 1 calc R . . .
C24 C 0.5537(3) 0.41984(19) 0.10550(18) 0.0318(5) Uani 1 1 d . . . .
H24 H 0.5941 0.4484 0.0630 0.038 Uiso 1 1 calc R . . .
C12 C 1.1324(3) 0.97852(19) 0.93854(19) 0.0341(5) Uani 1 1 d . . . .
H12A H 1.2237 1.0188 0.9459 0.041 Uiso 1 1 calc R . . .
H12B H 1.0943 1.0281 0.9286 0.041 Uiso 1 1 calc R . . .
C39 C 0.7914(3) 0.36667(18) 0.70932(18) 0.0315(5) Uani 1 1 d . . . .
H39 H 0.8093 0.3306 0.6646 0.038 Uiso 1 1 calc R . . .
C36 C 0.3059(2) -0.07327(18) 0.3796(2) 0.0338(5) Uani 1 1 d . . . .
H36A H 0.3336 -0.1135 0.3440 0.041 Uiso 1 1 calc R . . .
H36B H 0.3184 -0.0917 0.4467 0.041 Uiso 1 1 calc R . . .
C21 C 0.7478(3) 1.0338(2) 0.3483(2) 0.0351(5) Uani 1 1 d . . . .
H21A H 0.7558 1.0961 0.3197 0.053 Uiso 1 1 calc GR . . .
H21B H 0.8028 1.0598 0.4247 0.053 Uiso 1 1 calc GR . . .
H21C H 0.6540 0.9863 0.3306 0.053 Uiso 1 1 calc GR . . .
C37 C 0.1567(3) -0.1116(2) 0.3106(2) 0.0381(6) Uani 1 1 d . . . .
H37A H 0.1420 -0.1002 0.2414 0.057 Uiso 1 1 calc GR . . .
H37B H 0.1293 -0.0698 0.3436 0.057 Uiso 1 1 calc GR . . .
H37C H 0.1037 -0.1891 0.3028 0.057 Uiso 1 1 calc GR . . .
C28 C 0.3374(3) 0.2932(2) -0.06375(19) 0.0381(6) Uani 1 1 d . . . .
H28A H 0.3924 0.3390 -0.0940 0.046 Uiso 1 1 calc R . . .
H28B H 0.3226 0.2187 -0.0836 0.046 Uiso 1 1 calc R . . .
C42 C 0.7402(3) 0.4731(2) 0.8454(2) 0.0416(6) Uani 1 1 d . . . .
H42 H 0.7242 0.5101 0.8910 0.050 Uiso 1 1 calc R . . .
C29 C 0.2017(3) 0.2892(3) -0.1132(2) 0.0471(7) Uani 1 1 d . . . .
H29A H 0.1594 0.2617 -0.1896 0.071 Uiso 1 1 calc GR . . .
H29B H 0.2146 0.3626 -0.0947 0.071 Uiso 1 1 calc GR . . .
H29C H 0.1441 0.2408 -0.0870 0.071 Uiso 1 1 calc GR . . .
C40 C 0.7946(4) 0.3367(2) 0.8016(2) 0.0461(7) Uani 1 1 d . . . .
H40 H 0.8161 0.2810 0.8183 0.055 Uiso 1 1 calc R . . .
C13 C 1.1419(3) 0.9463(2) 1.0403(2) 0.0452(7) Uani 1 1 d . . . .
H13A H 1.0520 0.9080 1.0343 0.068 Uiso 1 1 calc GR . . .
H13B H 1.1982 1.0119 1.0998 0.068 Uiso 1 1 calc GR . . .
H13C H 1.1813 0.8984 1.0515 0.068 Uiso 1 1 calc GR . . .
C41 C 0.7666(4) 0.3878(2) 0.8698(2) 0.0516(8) Uani 1 1 d . . . .
C46 C 0.4800(4) 0.9466(4) 0.0763(3) 0.0659(10) Uani 1 1 d . . . .
H46 H 0.4670 0.9111 0.1276 0.079 Uiso 1 1 calc R . . .
C47 C 0.5024(4) 1.0529(4) 0.0856(3) 0.0661(10) Uani 1 1 d . . . .
H47 H 0.5039 1.0896 0.1437 0.079 Uiso 1 1 calc R . . .
C48 C 0.5228(3) 1.1074(4) 0.0108(3) 0.0651(9) Uani 1 1 d . . . .
H48 H 0.5384 1.1800 0.0190 0.078 Uiso 1 1 calc R . . .
C44 C 0.7577(5) 0.3512(3) 0.9663(3) 0.0665(10) Uani 1 1 d . . . .
H44A H 0.6684 0.3329 0.9591 0.080 Uiso 1 1 calc R . . .
H44B H 0.7649 0.2841 0.9664 0.080 Uiso 1 1 calc R . . .
C45 C 0.8614(5) 0.4332(3) 1.0684(3) 0.0656(10) Uani 1 1 d . . . .
H45A H 0.8633 0.5030 1.0661 0.098 Uiso 1 1 calc GR . . .
H45B H 0.9491 0.4419 1.0825 0.098 Uiso 1 1 calc GR . . .
H45C H 0.8406 0.4089 1.1241 0.098 Uiso 1 1 calc GR . . .
Se1A Se 0.9991(2) 0.43354(17) 0.57384(17) 0.0473(5) Uani 0.3 1 d . 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 0.0181 0.0091 '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'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5 3 1 0.0746 5.0000 3.0000 1.0000 0.2612 1.0458 0.1874
4 1 4 0.0907 4.0000 1.0000 4.0000 0.1957 0.9915 -0.2026
-1 -1 9 0.0990 -1.0000 -1.0000 9.0000 0.2658 0.4719 -0.8697
-8 5 3 0.0772 -8.0000 4.9999 3.0000 0.7236 -0.6824 -0.2154
7 0 -2 0.0603 7.0000 0.0001 -2.0000 -0.1790 0.9296 0.3523
7 1 -3 0.0647 7.0000 1.0001 -3.0001 -0.1196 0.9178 0.4907
0 4 -8 0.1126 -0.0000 4.0000 -8.0000 0.0823 -0.3547 0.9065
-7 0 2 0.0771 -7.0000 -0.0001 2.0000 0.1790 -0.9296 -0.3523
-7 -1 4 0.0865 -7.0000 -1.0001 4.0001 0.1584 -0.8410 -0.5790
-1 -7 1 0.0660 -1.0000 -7.0000 1.0000 -0.6345 -0.5332 -0.4638
6 -5 -7 0.0414 6.0000 -5.0000 -7.0000 -0.8500 0.0654 0.5183
-6 8 3 0.1001 -6.0000 8.0000 3.0000 0.9894 -0.1777 -0.0150
2 1 -9 0.0954 2.0000 1.0000 -9.0000 -0.2802 -0.3171 0.8948
0 -3 -6 0.0867 0.0000 -3.0000 -6.0000 -0.5278 -0.6562 0.3795
-3 -6 2 0.0577 -3.0000 -6.0000 2.0000 -0.4684 -0.7008 -0.5523
-1 -5 -3 0.0623 -1.0000 -5.0000 -3.0000 -0.5933 -0.7105 -0.0106
2 6 -1 0.0931 2.0000 6.0000 -1.0000 0.5217 0.6229 0.4389
1 4 5 0.1034 1.0000 4.0000 5.0000 0.5727 0.7992 -0.2161
7 -3 -7 0.0406 7.0000 -2.9999 -7.0001 -0.6680 0.3502 0.6436
7 -7 -2 0.0590 7.0000 -7.0000 -2.0000 -0.8668 0.4744 0.0019
-1 7 4 0.1000 -1.0000 7.0000 4.0000 0.8576 0.6079 -0.0278
7 -6 -1 0.0590 7.0000 -6.0000 -1.0000 -0.7297 0.6163 -0.0363
7 -5 1 0.0669 7.0000 -5.0000 1.0000 -0.5538 0.8350 -0.1628
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
Se1 Ni1 Se1 80.98(4) . 2_766
C4 Ni1 Se1 108.19(6) . .
C4 Ni1 Se1 162.16(7) . 2_766
C4 Ni1 C3 39.12(8) . .
C4 Ni1 C5 39.30(7) . .
C4 Ni1 C2 65.83(7) . .
C4 Ni1 Se1A 114.58(8) . .
C4 Ni1 Se1A 149.43(8) . 2_766
C3 Ni1 Se1 134.56(6) . .
C3 Ni1 Se1 123.94(7) . 2_766
C3 Ni1 Se1A 147.48(8) . .
C3 Ni1 Se1A 115.64(8) . 2_766
C1 Ni1 Se1 141.38(7) . .
C1 Ni1 Se1 116.49(6) . 2_766
C1 Ni1 C4 66.02(7) . .
C1 Ni1 C3 66.10(7) . .
C1 Ni1 C5 39.31(7) . .
C1 Ni1 C2 39.38(8) . .
C1 Ni1 Se1A 129.19(8) . .
C1 Ni1 Se1A 127.52(8) . 2_766
C5 Ni1 Se1 111.16(6) . .
C5 Ni1 Se1 152.21(6) . 2_766
C5 Ni1 C3 65.81(8) . .
C5 Ni1 Se1A 106.58(8) . .
C5 Ni1 Se1A 166.30(8) . 2_766
C2 Ni1 Se1 173.67(6) . .
C2 Ni1 Se1 104.21(6) . 2_766
C2 Ni1 C3 39.38(7) . .
C2 Ni1 C5 65.84(8) . .
C2 Ni1 Se1A 106.05(8) . 2_766
C2 Ni1 Se1A 168.30(8) . .
Se1A Ni1 Se1A 79.46(8) . 2_766
Ni1 Se1 Ni1 99.02(4) . 2_766
C35 C30 C4 118.72(18) . .
C35 C30 C31 118.25(18) . .
C31 C30 C4 122.95(18) . .
C30 C4 Ni1 130.12(14) . .
C3 C4 Ni1 70.68(11) . .
C3 C4 C30 125.99(18) . .
C3 C4 C5 108.26(17) . .
C5 C4 Ni1 70.40(11) . .
C5 C4 C30 125.38(18) . .
C4 C3 Ni1 70.20(11) . .
C4 C3 C22 126.44(17) . .
C4 C3 C2 107.78(17) . .
C22 C3 Ni1 126.63(14) . .
C2 C3 Ni1 70.10(11) . .
C2 C3 C22 125.76(18) . .
C23 C22 C3 121.17(19) . .
C27 C22 C3 120.61(19) . .
C27 C22 C23 118.19(19) . .
C7 C6 C1 120.18(18) . .
C11 C6 C1 121.14(18) . .
C11 C6 C7 118.59(18) . .
C15 C16 H16 119.2 . .
C17 C16 H16 119.2 . .
C17 C16 C15 121.6(2) . .
C6 C1 Ni1 126.09(14) . .
C5 C1 Ni1 70.89(11) . .
C5 C1 C6 124.64(18) . .
C5 C1 C2 108.16(17) . .
C2 C1 Ni1 70.84(11) . .
C2 C1 C6 127.14(18) . .
C4 C5 Ni1 70.30(11) . .
C4 C5 C38 126.44(18) . .
C1 C5 Ni1 69.80(11) . .
C1 C5 C4 107.89(17) . .
C1 C5 C38 125.33(18) . .
C38 C5 Ni1 130.55(15) . .
C43 C38 C5 118.74(19) . .
C39 C38 C5 122.87(19) . .
C39 C38 C43 118.2(2) . .
C6 C7 H7 119.8 . .
C8 C7 C6 120.4(2) . .
C8 C7 H7 119.8 . .
C7 C8 H8 119.4 . .
C9 C8 C7 121.2(2) . .
C9 C8 H8 119.4 . .
C15 C14 C2 121.75(19) . .
C19 C14 C2 119.67(18) . .
C19 C14 C15 118.44(19) . .
C3 C2 Ni1 70.52(11) . .
C3 C2 C14 127.18(18) . .
C1 C2 Ni1 69.78(11) . .
C1 C2 C3 107.90(17) . .
C1 C2 C14 124.63(17) . .
C14 C2 Ni1 129.96(14) . .
C8 C9 C10 118.14(19) . .
C8 C9 C12 121.7(2) . .
C10 C9 C12 120.2(2) . .
C16 C15 C14 120.3(2) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C16 C17 C18 117.80(19) . .
C16 C17 C20 120.6(2) . .
C18 C17 C20 121.6(2) . .
C30 C35 H35 119.4 . .
C34 C35 C30 121.14(19) . .
C34 C35 H35 119.4 . .
C30 C31 H31 120.0 . .
C30 C31 C32 119.9(2) . .
C32 C31 H31 120.0 . .
C14 C19 H19 119.6 . .
C18 C19 C14 120.7(2) . .
C18 C19 H19 119.6 . .
C35 C34 H34 119.6 . .
C33 C34 C35 120.9(2) . .
C33 C34 H34 119.6 . .
C17 C18 H18 119.4 . .
C19 C18 C17 121.2(2) . .
C19 C18 H18 119.4 . .
C6 C11 H11 119.7 . .
C6 C11 C10 120.6(2) . .
C10 C11 H11 119.7 . .
C34 C33 C36 120.2(2) . .
C32 C33 C34 118.10(19) . .
C32 C33 C36 121.7(2) . .
C26 C25 C28 122.0(2) . .
C24 C25 C26 117.8(2) . .
C24 C25 C28 120.2(2) . .
C22 C23 H23 119.8 . .
C24 C23 C22 120.4(2) . .
C24 C23 H23 119.8 . .
C22 C27 H27 119.5 . .
C26 C27 C22 121.0(2) . .
C26 C27 H27 119.5 . .
C31 C32 H32 119.1 . .
C33 C32 C31 121.7(2) . .
C33 C32 H32 119.1 . .
C9 C10 H10 119.5 . .
C11 C10 C9 121.0(2) . .
C11 C10 H10 119.5 . .
C17 C20 H20A 109.0 . .
C17 C20 H20B 109.0 . .
C17 C20 C21 112.95(19) . .
H20A C20 H20B 107.8 . .
C21 C20 H20A 109.0 . .
C21 C20 H20B 109.0 . .
C38 C43 H43 119.4 . .
C42 C43 C38 121.2(2) . .
C42 C43 H43 119.4 . .
C25 C26 H26 119.5 . .
C27 C26 C25 120.9(2) . .
C27 C26 H26 119.5 . .
C25 C24 C23 121.7(2) . .
C25 C24 H24 119.1 . .
C23 C24 H24 119.1 . .
C9 C12 H12A 109.0 . .
C9 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
C13 C12 C9 113.0(2) . .
C13 C12 H12A 109.0 . .
C13 C12 H12B 109.0 . .
C38 C39 H39 120.0 . .
C40 C39 C38 119.9(2) . .
C40 C39 H39 120.0 . .
C33 C36 H36A 108.8 . .
C33 C36 H36B 108.8 . .
H36A C36 H36B 107.7 . .
C37 C36 C33 113.6(2) . .
C37 C36 H36A 108.8 . .
C37 C36 H36B 108.8 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C25 C28 H28A 108.5 . .
C25 C28 H28B 108.5 . .
H28A C28 H28B 107.5 . .
C29 C28 C25 115.3(2) . .
C29 C28 H28A 108.5 . .
C29 C28 H28B 108.5 . .
C43 C42 H42 119.5 . .
C43 C42 C41 120.9(2) . .
C41 C42 H42 119.5 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C39 C40 H40 119.2 . .
C39 C40 C41 121.7(2) . .
C41 C40 H40 119.2 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C42 C41 C40 118.0(2) . .
C42 C41 C44 118.6(3) . .
C40 C41 C44 123.3(3) . .
C47 C46 H46 120.6 . .
C47 C46 C48 118.7(4) . 2_675
C48 C46 H46 120.6 2_675 .
C46 C47 H47 119.2 . .
C46 C47 C48 121.6(4) . .
C48 C47 H47 119.2 . .
C46 C48 H48 120.2 2_675 .
C47 C48 C46 119.7(4) . 2_675
C47 C48 H48 120.2 . .
C41 C44 H44A 108.6 . .
C41 C44 H44B 108.6 . .
H44A C44 H44B 107.6 . .
C45 C44 C41 114.5(3) . .
C45 C44 H44A 108.6 . .
C45 C44 H44B 108.6 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45B 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
Ni1 Se1A Ni1 100.54(8) . 2_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 Se1 2.2692(11) .
Ni1 Se1 2.2746(11) 2_766
Ni1 C4 2.137(2) .
Ni1 C3 2.143(2) .
Ni1 C1 2.1237(19) .
Ni1 C5 2.138(2) .
Ni1 C2 2.138(2) .
Ni1 Se1A 2.236(2) .
Ni1 Se1A 2.257(2) 2_766
Se1 Ni1 2.2744(11) 2_766
C30 C4 1.480(3) .
C30 C35 1.396(3) .
C30 C31 1.397(3) .
C4 C3 1.433(3) .
C4 C5 1.438(3) .
C3 C22 1.479(3) .
C3 C2 1.442(3) .
C22 C23 1.394(3) .
C22 C27 1.394(3) .
C6 C1 1.483(3) .
C6 C7 1.393(3) .
C6 C11 1.390(3) .
C16 H16 0.9300 .
C16 C15 1.392(3) .
C16 C17 1.387(3) .
C1 C5 1.434(3) .
C1 C2 1.436(3) .
C5 C38 1.475(3) .
C38 C43 1.398(3) .
C38 C39 1.390(3) .
C7 H7 0.9300 .
C7 C8 1.393(3) .
C8 H8 0.9300 .
C8 C9 1.387(3) .
C14 C2 1.476(3) .
C14 C15 1.395(3) .
C14 C19 1.395(3) .
C9 C10 1.393(3) .
C9 C12 1.513(3) .
C15 H15 0.9300 .
C17 C18 1.396(3) .
C17 C20 1.511(3) .
C35 H35 0.9300 .
C35 C34 1.391(3) .
C31 H31 0.9300 .
C31 C32 1.398(3) .
C19 H19 0.9300 .
C19 C18 1.387(3) .
C34 H34 0.9300 .
C34 C33 1.388(3) .
C18 H18 0.9300 .
C11 H11 0.9300 .
C11 C10 1.391(3) .
C33 C32 1.387(3) .
C33 C36 1.512(3) .
C25 C26 1.395(3) .
C25 C24 1.387(3) .
C25 C28 1.511(3) .
C23 H23 0.9300 .
C23 C24 1.389(3) .
C27 H27 0.9300 .
C27 C26 1.390(3) .
C32 H32 0.9300 .
C10 H10 0.9300 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 C21 1.524(3) .
C43 H43 0.9300 .
C43 C42 1.379(3) .
C26 H26 0.9300 .
C24 H24 0.9300 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.512(4) .
C39 H39 0.9300 .
C39 C40 1.387(3) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C36 C37 1.505(3) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 C29 1.498(4) .
C42 H42 0.9300 .
C42 C41 1.380(4) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C40 H40 0.9300 .
C40 C41 1.393(4) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C41 C44 1.515(4) .
C46 H46 0.9300 .
C46 C47 1.366(6) .
C46 C48 1.384(6) 2_675
C47 H47 0.9300 .
C47 C48 1.380(6) .
C48 C46 1.384(6) 2_675
C48 H48 0.9300 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C44 C45 1.450(5) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
Se1A Ni1 2.257(2) 2_766
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
Ni1 C4 C3 C22 121.5(2) . .
Ni1 C4 C3 C2 -60.31(14) . .
Ni1 C4 C5 C1 59.93(14) . .
Ni1 C4 C5 C38 -126.4(2) . .
Ni1 C3 C22 C23 -44.4(3) . .
Ni1 C3 C22 C27 137.59(18) . .
Ni1 C3 C2 C1 -60.03(14) . .
Ni1 C3 C2 C14 125.9(2) . .
Ni1 C1 C5 C4 -60.25(14) . .
Ni1 C1 C5 C38 126.0(2) . .
Ni1 C1 C2 C3 60.50(14) . .
Ni1 C1 C2 C14 -125.3(2) . .
Ni1 C5 C38 C43 140.22(18) . .
Ni1 C5 C38 C39 -45.3(3) . .
C30 C4 C3 Ni1 -126.1(2) . .
C30 C4 C3 C22 -4.6(3) . .
C30 C4 C3 C2 173.58(18) . .
C30 C4 C5 Ni1 125.9(2) . .
C30 C4 C5 C1 -174.19(18) . .
C30 C4 C5 C38 -0.6(3) . .
C30 C35 C34 C33 0.3(3) . .
C30 C31 C32 C33 -0.8(3) . .
C4 C30 C35 C34 176.7(2) . .
C4 C30 C31 C32 -176.3(2) . .
C4 C3 C22 C23 -135.7(2) . .
C4 C3 C22 C27 46.2(3) . .
C4 C3 C2 Ni1 60.37(14) . .
C4 C3 C2 C1 0.3(2) . .
C4 C3 C2 C14 -173.70(19) . .
C4 C5 C38 C43 -125.2(2) . .
C4 C5 C38 C39 49.4(3) . .
C3 C4 C5 Ni1 -60.84(14) . .
C3 C4 C5 C1 -0.9(2) . .
C3 C4 C5 C38 172.71(19) . .
C3 C22 C23 C24 -177.7(2) . .
C3 C22 C27 C26 178.0(2) . .
C22 C3 C2 Ni1 -121.4(2) . .
C22 C3 C2 C1 178.55(19) . .
C22 C3 C2 C14 4.5(3) . .
C22 C23 C24 C25 -0.7(4) . .
C22 C27 C26 C25 0.0(3) . .
C6 C1 C5 Ni1 -121.2(2) . .
C6 C1 C5 C4 178.52(18) . .
C6 C1 C5 C38 4.8(3) . .
C6 C1 C2 Ni1 121.3(2) . .
C6 C1 C2 C3 -178.22(19) . .
C6 C1 C2 C14 -4.0(3) . .
C6 C7 C8 C9 1.1(3) . .
C6 C11 C10 C9 0.3(3) . .
C16 C17 C18 C19 -0.1(3) . .
C16 C17 C20 C21 -107.0(2) . .
C1 C6 C7 C8 174.52(19) . .
C1 C6 C11 C10 -175.2(2) . .
C1 C5 C38 C43 47.4(3) . .
C1 C5 C38 C39 -138.1(2) . .
C5 C4 C3 Ni1 60.66(14) . .
C5 C4 C3 C22 -177.85(19) . .
C5 C4 C3 C2 0.4(2) . .
C5 C1 C2 Ni1 -61.40(14) . .
C5 C1 C2 C3 -0.9(2) . .
C5 C1 C2 C14 173.33(18) . .
C5 C38 C43 C42 173.2(2) . .
C5 C38 C39 C40 -173.3(2) . .
C38 C43 C42 C41 -0.1(4) . .
C38 C39 C40 C41 0.8(5) . .
C7 C6 C1 Ni1 153.96(16) . .
C7 C6 C1 C5 -115.4(2) . .
C7 C6 C1 C2 61.5(3) . .
C7 C6 C11 C10 1.3(3) . .
C7 C8 C9 C10 0.4(3) . .
C7 C8 C9 C12 -179.5(2) . .
C8 C9 C10 C11 -1.1(3) . .
C8 C9 C12 C13 109.3(3) . .
C14 C19 C18 C17 1.6(3) . .
C2 C3 C22 C23 46.4(3) . .
C2 C3 C22 C27 -131.7(2) . .
C2 C1 C5 Ni1 61.37(14) . .
C2 C1 C5 C4 1.1(2) . .
C2 C1 C5 C38 -172.59(19) . .
C2 C14 C15 C16 -175.39(19) . .
C2 C14 C19 C18 174.08(18) . .
C15 C16 C17 C18 -1.3(3) . .
C15 C16 C17 C20 177.6(2) . .
C15 C14 C2 Ni1 -42.2(3) . .
C15 C14 C2 C3 -137.3(2) . .
C15 C14 C2 C1 49.6(3) . .
C15 C14 C19 C18 -1.7(3) . .
C17 C16 C15 C14 1.3(3) . .
C35 C30 C4 Ni1 143.00(17) . .
C35 C30 C4 C3 -122.6(2) . .
C35 C30 C4 C5 49.5(3) . .
C35 C30 C31 C32 0.5(3) . .
C35 C34 C33 C32 -0.5(3) . .
C35 C34 C33 C36 178.6(2) . .
C31 C30 C4 Ni1 -40.2(3) . .
C31 C30 C4 C3 54.2(3) . .
C31 C30 C4 C5 -133.7(2) . .
C31 C30 C35 C34 -0.3(3) . .
C19 C14 C2 Ni1 142.23(17) . .
C19 C14 C2 C3 47.1(3) . .
C19 C14 C2 C1 -126.0(2) . .
C19 C14 C15 C16 0.3(3) . .
C34 C33 C32 C31 0.8(3) . .
C34 C33 C36 C37 73.7(3) . .
C18 C17 C20 C21 71.9(3) . .
C11 C6 C1 Ni1 -29.6(3) . .
C11 C6 C1 C5 61.0(3) . .
C11 C6 C1 C2 -122.1(2) . .
C11 C6 C7 C8 -2.0(3) . .
C23 C22 C27 C26 -0.1(3) . .
C27 C22 C23 C24 0.4(3) . .
C32 C33 C36 C37 -107.1(3) . .
C10 C9 C12 C13 -70.5(3) . .
C20 C17 C18 C19 -179.0(2) . .
C43 C38 C39 C40 1.2(4) . .
C43 C42 C41 C40 2.1(5) . .
C43 C42 C41 C44 -175.4(3) . .
C26 C25 C24 C23 0.6(4) . .
C26 C25 C28 C29 50.7(3) . .
C24 C25 C26 C27 -0.2(3) . .
C24 C25 C28 C29 -130.6(3) . .
C12 C9 C10 C11 178.8(2) . .
C39 C38 C43 C42 -1.6(4) . .
C39 C40 C41 C42 -2.5(5) . .
C39 C40 C41 C44 174.8(3) . .
C36 C33 C32 C31 -178.4(2) . .
C28 C25 C26 C27 178.5(2) . .
C28 C25 C24 C23 -178.2(2) . .
C42 C41 C44 C45 -67.0(5) . .
C40 C41 C44 C45 115.7(4) . .
C46 C47 C48 C46 0.4(6) . 2_675
C48 C46 C47 C48 -0.4(6) 2_675 .
