#------------------------------------------------------------------------------
#$Date: 2020-12-09 05:10:04 +0200 (Wed, 09 Dec 2020) $
#$Revision: 259689 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/58/7705860.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_7705860
loop_
_publ_author_name
'Li, Simin'
'Takahashi, Kiyonori'
'Hisaki, Ichiro'
'Kokado, Kenta'
'Nakamura, Takayoshi'
_publ_section_title
;
 One-dimensional DABCO hydrogen-bonding chain in a hexagonal channel of
 magnetic [Ni(dmit)₂].
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16772
_journal_page_last               16777
_journal_paper_doi               10.1039/d0dt03386c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'9(C6 Ni S10), 9(C6 H13 N2), (C6 H12 N2), 6(C2 H3 N)'
_chemical_formula_sum            'C126 H147 N26 Ni9 S90'
_chemical_formula_weight         5440.49
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-09
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2020-08-24 deposited with the CCDC.	2020-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.1802(2)
_cell_length_b                   15.1802(2)
_cell_length_c                   155.6425(13)
_cell_measurement_reflns_used    22401
_cell_measurement_temperature    123
_cell_measurement_theta_max      72.5480
_cell_measurement_theta_min      3.3510
_cell_volume                     31060.9(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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_temperature      123
_diffrn_detector                 'PLATUS 200K area detector'
_diffrn_detector_area_resol_mean 5.811
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00   1.00   0.50    6.62    --    0.00  27.00 -46.00   50
  2  ω    -19.00   6.00   0.50   26.46    --    5.00  27.00 -46.00   50
  3  ω    -99.00 -47.00   0.50   26.46    --  -94.70  27.00 -46.00  104
  4  ω    -87.00 -62.00   0.50    6.62    --    0.00  28.00-150.00   50
  5  ω     44.00  85.00   0.50    6.62    --    0.00  28.00-150.00   82
  6  ω    -89.00  50.00   0.50    6.62    --    0.00   9.00  30.00  278
  7  ω   -100.00 -74.00   0.50   26.46    --  -94.70  37.00  90.00   52
  8  ω   -129.00-103.00   0.50   26.46    --  -94.70  18.00 -90.00   52
  9  ω   -184.00  -6.00   0.50   26.46    --  -94.70  46.00 150.00  356
 10  ω   -181.00-156.00   0.50   26.46    --  -94.70  18.00 -90.00   50
 11  ω    -88.00 -46.00   0.50   26.46    --  -94.70   9.00 -60.00   84
 12  ω   -101.00 -75.00   0.50   26.46    --  -94.70   9.00-150.00   52
 13  ω    -54.00 -28.00   0.50   26.46    --  -94.70   9.00-150.00   52
 14  ω   -143.00  -5.00   0.50   26.46    --  -94.70  46.00-150.00  276
 15  ω   -184.00-119.00   0.50   26.46    --  -94.70  46.00  90.00  130
 16  ω   -111.00 -12.00   0.50   26.46    --  -94.70  46.00  90.00  198
 17  ω   -165.00 -97.00   0.50   26.46    --  -94.70   9.00 -60.00  136
 18  ω   -146.00-121.00   0.50   26.46    --  -94.70  37.00  90.00   50
 19  ω   -182.00-157.00   0.50   26.46    --  -94.70  37.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0211427000
_diffrn_orient_matrix_UB_12      0.0476780000
_diffrn_orient_matrix_UB_13      0.0090397000
_diffrn_orient_matrix_UB_21      0.0862967000
_diffrn_orient_matrix_UB_22      -0.0243493000
_diffrn_orient_matrix_UB_23      0.0012000000
_diffrn_orient_matrix_UB_31      0.0763789000
_diffrn_orient_matrix_UB_32      0.1042467000
_diffrn_orient_matrix_UB_33      -0.0038567000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       138
_diffrn_reflns_limit_l_min       -192
_diffrn_reflns_number            68632
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.969
_diffrn_reflns_theta_min         2.555
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_exptl_absorpt_coefficient_mu    9.776
_exptl_absorpt_correction_T_max  0.08938
_exptl_absorpt_correction_T_min  0.01342
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       plate
_exptl_crystal_F_000             16668
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH3CN'
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.065
_exptl_crystal_size_rad          0.400
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         13667
_refine_ls_number_restraints     606
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1087P)²+45.2746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12370
_reflns_number_total             13667
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03386c2.cif
_cod_data_source_block           1_123K
_cod_original_cell_volume        31060.9(9)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7705860
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N OSNi'
_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_max   0.569
_shelx_estimated_absorpt_t_min   0.250
_diffrn_oxdiff_digest_frames
;
01f0659071ef7eb96102548ee956c74a4d02152a8f7
;
_diffrn_oxdiff_digest_hkl
;
011294dd896130dd37a6ac3dddcd401028b88a
;
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N19-N20
 2.54 with sigma of 0.02
 C32-N14 = C31-N13
 1.5 with sigma of 0.02
 C31-C32
 1.54 with sigma of 0.02
 N7-C25_$1 = N8-C26_$1
 1.5 with sigma of 0.02
 N7-N8 = N13_$3-N14_$3
 2.54 with sigma of 0.02
 N9-C27
 1.5 with sigma of 0.02
 N19-C45_$2
 1.468 with sigma of 0.02
 N19-C46_$2
 2.469 with sigma of 0.04
 C45-N20
 2.469 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N19 \\sim C45 \\sim C46 \\sim N10 \\sim C28 \\sim N9 \\sim C27: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H11(0.16667) H12(0.16667) H10(0.16667) H9(0.16667) H40A(0.33333)
 H40B(0.33333) H40C(0.33333) H42A(0.33333) H42B(0.33333) H42C(0.33333)
 H43A(0.33333) H43B(0.33333) H43C(0.33333) H13(0.16667) H14(0.16667)
6.a Ternary CH refined with riding coordinates:
 N3(H3), N11(H11), N5(H5), N12(H12), N15(H15), N17(H17), N1(H1), N10(H10),
 N9(H9), N20(H20), N8(H8), N13(H13), N14(H14)
6.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C24(H24A,H24B), C23(H23A,H23B), C21(H21A,H21B), C35(H35A,
 H35B), C22(H22A,H22B), C36(H36A,H36B), C30(H30A,H30B), C34(H34A,H34B),
 C28(H28A,H28B), C20(H20A,H20B), C19(H19A,H19B), C33(H33A,H33B), C27(H27A,H27B),
  C46(H46A,H46B), C26(H26A,H26B), C45(H45A,H45B), C25(H25A,H25B), C31(H31A,
 H31B), C32(H32A,H32B)
6.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C38(H38A,H38B,
 H38C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.976
_oxdiff_exptl_absorpt_empirical_full_min 0.582
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Ni2 Ni 1.03760(4) 0.70082(4) 0.66038(2) 0.05047(14) Uani 1 1 d . U . . .
Ni3 Ni 1.00729(4) 0.40278(4) 0.56091(2) 0.05141(14) Uani 1 1 d . U . . .
Ni1 Ni 0.93963(4) 0.67476(4) 0.54939(2) 0.05259(14) Uani 1 1 d . U . . .
S15 S 1.15225(6) 0.76553(6) 0.65041(2) 0.05527(18) Uani 1 1 d . U . . .
S17 S 1.16302(6) 0.77191(6) 0.66934(2) 0.05416(18) Uani 1 1 d . U . . .
S16 S 0.92499(5) 0.63957(6) 0.67056(2) 0.05301(17) Uani 1 1 d . U . . .
S27 S 1.07596(6) 0.35073(6) 0.57051(2) 0.05451(18) Uani 1 1 d . U . . .
S6 S 0.81520(6) 0.61220(6) 0.55850(2) 0.05579(18) Uani 1 1 d . U . . .
S7 S 1.05419(6) 0.73717(6) 0.55942(2) 0.05404(17) Uani 1 1 d . U . . .
S14 S 0.91290(6) 0.63610(6) 0.65122(2) 0.05425(18) Uani 1 1 d . U . . .
S24 S 0.94247(6) 0.46014(6) 0.55160(2) 0.05593(18) Uani 1 1 d . U . . .
S25 S 1.07242(6) 0.35203(6) 0.55104(2) 0.05410(18) Uani 1 1 d . U . . .
S26 S 0.94217(6) 0.45766(6) 0.57045(2) 0.05678(18) Uani 1 1 d . U . . .
S18 S 0.94854(6) 0.64930(6) 0.69000(2) 0.05802(19) Uani 1 1 d . U . . .
S5 S 1.06292(6) 0.74104(6) 0.54014(2) 0.05731(19) Uani 1 1 d . U . . .
S9 S 1.03362(6) 0.72712(6) 0.57891(2) 0.05763(18) Uani 1 1 d . U . . .
S8 S 0.81364(6) 0.61430(6) 0.57800(2) 0.05937(19) Uani 1 1 d . U . . .
S23 S 1.06023(6) 0.35596(7) 0.53152(2) 0.06073(19) Uani 1 1 d . U . . .
S19 S 1.16805(6) 0.77340(6) 0.68881(2) 0.05914(19) Uani 1 1 d . U . . .
S4 S 0.82384(6) 0.61276(7) 0.53947(2) 0.05984(19) Uani 1 1 d . U . . .
S22 S 0.94159(7) 0.45761(7) 0.53216(2) 0.0621(2) Uani 1 1 d . U . . .
S29 S 1.07394(7) 0.36172(7) 0.59009(2) 0.0622(2) Uani 1 1 d . U . . .
S12 S 0.91402(7) 0.63842(7) 0.63164(2) 0.0661(2) Uani 1 1 d . U . . .
S28 S 0.95331(7) 0.46077(7) 0.58986(2) 0.0655(2) Uani 1 1 d . U . . .
S13 S 1.13330(7) 0.76047(8) 0.63099(2) 0.0674(2) Uani 1 1 d . U . . .
S10 S 0.91469(8) 0.67415(7) 0.59517(2) 0.0705(2) Uani 1 1 d . U . . .
S20 S 1.07247(8) 0.72368(8) 0.70607(2) 0.0766(3) Uani 1 1 d . U . . .
S3 S 1.06170(8) 0.72932(9) 0.52066(2) 0.0759(3) Uani 1 1 d . U . . .
S2 S 0.84152(8) 0.61350(9) 0.52006(2) 0.0786(3) Uani 1 1 d . U . . .
S30 S 1.01697(9) 0.41899(9) 0.60670(2) 0.0831(3) Uani 1 1 d . U . . .
S21 S 1.00083(9) 0.41459(10) 0.51515(2) 0.0837(3) Uani 1 1 d . U . . .
S11 S 1.01772(10) 0.69703(12) 0.61457(2) 0.0971(4) Uani 1 1 d . U . . .
S1 S 0.95834(12) 0.66299(15) 0.50371(2) 0.1224(6) Uani 1 1 d . U . . .
N3 N 1.333333 0.666667 0.58368(3) 0.0607(11) Uani 1 3 d S TU P . .
H3 H 1.333323 0.666666 0.590108 0.073 Uiso 1 3 calc RS T P . .
N11 N 1.000000 1.000000 0.54262(4) 0.0674(12) Uani 1 3 d S TU P . .
H11 H 1.000000 1.000000 0.536197 0.081 Uiso 0.5 3 calc RS T P A 1
N5 N 1.333333 0.666667 0.54919(3) 0.0588(10) Uani 1 3 d S TU P . .
H5 H 1.333336 0.666667 0.555610 0.071 Uiso 1 3 calc RS T P . .
N4 N 1.333333 0.666667 0.56740(3) 0.0601(10) Uani 1 3 d S TU P . .
N12 N 1.000000 1.000000 0.55891(4) 0.0653(12) Uani 1 3 d S TU P . .
H12 H 1.000008 1.000000 0.565337 0.078 Uiso 0.5 3 calc RS T P B 2
N2 N 1.333333 0.666667 0.60173(3) 0.0672(12) Uani 1 3 d S TU P . .
N15 N 1.000000 1.000000 0.64295(4) 0.0670(12) Uani 1 3 d S TU P . .
H15 H 0.999999 1.000010 0.636526 0.080 Uiso 1 3 calc RS T P . .
N6 N 1.333333 0.666667 0.53286(3) 0.0655(12) Uani 1 3 d S TU P . .
N16 N 1.000000 1.000000 0.65918(4) 0.0645(12) Uani 1 3 d S TU P . .
N24 N 1.333333 0.666667 0.63631(4) 0.0763(14) Uani 1 3 d S TU P . .
N18 N 1.000000 1.000000 0.69299(4) 0.0740(13) Uani 1 3 d S TU P . .
N17 N 1.000000 1.000000 0.67676(4) 0.0635(11) Uani 1 3 d S TU P . .
H17 H 0.999998 1.000007 0.670335 0.076 Uiso 1 3 calc RS T P . .
N1 N 1.333333 0.666667 0.61798(3) 0.0690(12) Uani 1 3 d S TU P . .
H1 H 1.333344 0.666664 0.624407 0.083 Uiso 1 3 calc RS T P . .
N10 N 1.000000 1.000000 0.52569(12) 0.215(6) Uani 1 3 d S TU P . .
H10 H 1.000004 1.000001 0.532118 0.258 Uiso 0.5 3 calc RS T P C 2
C17 C 1.0404(2) 0.3854(2) 0.57993(2) 0.0556(7) Uani 1 1 d . U . . .
C8 C 0.9765(3) 0.6721(2) 0.64153(2) 0.0554(7) Uani 1 1 d . U . . .
C39 C 1.333333 0.666667 0.64354(4) 0.0634(13) Uani 1 3 d S TU P . .
N22 N 0.666667 0.333333 0.52428(5) 0.108(2) Uani 1 3 d S TU P . .
N9 N 1.000000 1.000000 0.50890(12) 0.254(8) Uani 1 3 d DS TU P . .
H9 H 1.000013 1.000000 0.502475 0.304 Uiso 0.1667 1 calc RS T P D -1
C5 C 0.9807(2) 0.7008(2) 0.56859(2) 0.0536(6) Uani 1 1 d . U . . .
N21 N 0.666667 0.333333 0.58511(5) 0.0964(19) Uani 1 3 d S TU P . .
C4 C 0.8782(2) 0.6476(2) 0.56817(2) 0.0550(6) Uani 1 1 d . U . . .
C10 C 0.9995(2) 0.6788(2) 0.67961(2) 0.0523(6) Uani 1 1 d . U . . .
C16 C 0.9844(2) 0.4314(2) 0.57988(2) 0.0566(7) Uani 1 1 d . U . . .
C9 C 1.0787(2) 0.7284(2) 0.64122(2) 0.0550(6) Uani 1 1 d . U . . .
C14 C 0.9761(2) 0.4296(2) 0.54206(2) 0.0551(6) Uani 1 1 d . U . . .
C40 C 1.333333 0.666667 0.65295(4) 0.0617(13) Uani 1 3 d S TU P . .
H40A H 1.369374 0.736941 0.655047 0.092 Uiso 0.3333 1 calc GR . . E -1
H40B H 1.367567 0.630626 0.655047 0.092 Uiso 0.3333 1 calc GR . . E -1
H40C H 1.263059 0.632433 0.655047 0.092 Uiso 0.3333 1 calc GR . . E -1
C11 C 1.1024(2) 0.7366(2) 0.67906(2) 0.0543(6) Uani 1 1 d . U . . .
C15 C 1.0322(2) 0.3826(2) 0.54173(2) 0.0551(6) Uani 1 1 d . U . . .
N20 N 0.666667 0.333333 0.60401(4) 0.0907(18) Uani 1 3 d DS TU P . .
H20 H 0.666653 0.333329 0.597588 0.109 Uiso 1 3 calc RS T P . .
C44 C 0.666667 0.333333 0.53167(5) 0.0809(17) Uani 1 3 d S TU P . .
C6 C 0.9200(3) 0.6714(2) 0.58461(2) 0.0591(7) Uani 1 1 d . U . . .
C29 C 1.0951(3) 1.0040(3) 0.54586(3) 0.0718(9) Uani 1 1 d . U . . .
H29A H 1.155690 1.064936 0.543557 0.086 Uiso 1 1 calc R . . . .
H29B H 1.097246 0.942955 0.543929 0.086 Uiso 1 1 calc R . . . .
C24 C 1.2382(3) 0.6581(3) 0.53609(2) 0.0667(8) Uani 1 1 d . U . . .
H24A H 1.179636 0.595349 0.533787 0.080 Uiso 1 1 calc R . . . .
H24B H 1.232679 0.716823 0.534025 0.080 Uiso 1 1 calc R . . . .
C23 C 1.2344(3) 0.6552(3) 0.54596(2) 0.0648(8) Uani 1 1 d . U . . .
H23A H 1.225224 0.711205 0.548185 0.078 Uiso 1 1 calc R . . . .
H23B H 1.176573 0.589839 0.547957 0.078 Uiso 1 1 calc R . . . .
C21 C 1.2385(3) 0.6629(3) 0.58048(2) 0.0624(7) Uani 1 1 d . U . . .
H21A H 1.238360 0.725733 0.582142 0.075 Uiso 1 1 calc R . . . .
H21B H 1.177993 0.604082 0.583048 0.075 Uiso 1 1 calc R . . . .
C2 C 0.8962(3) 0.6494(3) 0.53024(2) 0.0615(7) Uani 1 1 d . U . . .
C3 C 0.9991(3) 0.7040(3) 0.53051(2) 0.0613(7) Uani 1 1 d . U . . .
C35 C 1.0185(3) 0.9175(3) 0.67993(3) 0.0698(9) Uani 1 1 d . U . . .
H35A H 1.084776 0.928779 0.677791 0.084 Uiso 1 1 calc R . . . .
H35B H 0.964377 0.850519 0.677829 0.084 Uiso 1 1 calc R . . . .
C22 C 1.2352(2) 0.6526(3) 0.57064(2) 0.0622(7) Uani 1 1 d . U . . .
H22A H 1.179240 0.584502 0.568965 0.075 Uiso 1 1 calc R . . . .
H22B H 1.221837 0.704322 0.568043 0.075 Uiso 1 1 calc R . . . .
C41 C 0.666667 0.333333 0.57785(5) 0.0761(16) Uani 1 3 d S TU P . .
C36 C 1.0184(3) 0.9199(3) 0.68974(3) 0.0760(9) Uani 1 1 d . U . . .
H36A H 0.964990 0.853134 0.691934 0.091 Uiso 1 1 calc R . . . .
H36B H 1.084875 0.931795 0.691894 0.091 Uiso 1 1 calc R . . . .
C30 C 1.0956(3) 1.0081(3) 0.55567(3) 0.0692(9) Uani 1 1 d . U . . .
H30A H 1.103137 0.951654 0.558020 0.083 Uiso 1 1 calc R . . . .
H30B H 1.154302 1.072986 0.557639 0.083 Uiso 1 1 calc R . . . .
C12 C 1.0629(3) 0.7147(3) 0.69554(2) 0.0606(7) Uani 1 1 d . U . . .
C34 C 1.0163(3) 0.9175(3) 0.65591(3) 0.0686(8) Uani 1 1 d . U . . .
H34A H 0.963745 0.851507 0.658309 0.082 Uiso 1 1 calc R . . . .
H34B H 1.083733 0.929593 0.657811 0.082 Uiso 1 1 calc R . . . .
C42 C 0.666667 0.333333 0.56858(5) 0.0728(15) Uani 1 3 d S TU P . .
H42A H 0.596673 0.303842 0.566481 0.109 Uiso 0.3333 1 calc GR . . F -1
H42B H 0.696158 0.292831 0.566481 0.109 Uiso 0.3333 1 calc GR . . F -1
H42C H 0.707169 0.403327 0.566481 0.109 Uiso 0.3333 1 calc GR . . F -1
C13 C 1.0005(3) 0.4094(3) 0.52567(2) 0.0647(8) Uani 1 1 d . U . . .
C43 C 0.666667 0.333333 0.54090(5) 0.0756(16) Uani 1 3 d S TU P . .
H43A H 0.724458 0.327592 0.543001 0.113 Uiso 0.3333 1 calc GR . . G -1
H43B H 0.603134 0.275542 0.543001 0.113 Uiso 0.3333 1 calc GR . . G -1
H43C H 0.672408 0.396866 0.543001 0.113 Uiso 0.3333 1 calc GR . . G -1
C28 C 1.1127(7) 1.0153(8) 0.52275(7) 0.183(4) Uani 1 1 d . U . . .
H28A H 1.125140 0.965385 0.525811 0.220 Uiso 1 1 calc R . . . .
H28B H 1.167320 1.084411 0.524335 0.220 Uiso 1 1 calc R . . . .
C18 C 1.0145(3) 0.4135(3) 0.59614(2) 0.0663(8) Uani 1 1 d . U . . .
N23 N 1.1337(4) 1.0164(4) 0.62820(3) 0.1101(14) Uani 1 1 d . U . . .
C20 C 1.2530(3) 0.6856(3) 0.60492(2) 0.0713(9) Uani 1 1 d . U . . .
H20A H 1.185988 0.631319 0.602849 0.086 Uiso 1 1 calc R . . . .
H20B H 1.264255 0.751361 0.602645 0.086 Uiso 1 1 calc R . . . .
C19 C 1.2529(3) 0.6883(3) 0.61481(2) 0.0735(9) Uani 1 1 d . U . . .
H19A H 1.267185 0.755996 0.616831 0.088 Uiso 1 1 calc R . . . .
H19B H 1.185495 0.636521 0.617030 0.088 Uiso 1 1 calc R . . . .
C33 C 1.0109(3) 0.9134(3) 0.64607(3) 0.0729(9) Uani 1 1 d . U . . .
H33A H 1.073519 0.918045 0.643681 0.087 Uiso 1 1 calc R . . . .
H33B H 0.951978 0.848254 0.644173 0.087 Uiso 1 1 calc R . . . .
C27 C 1.1148(9) 0.9989(9) 0.51215(7) 0.245(6) Uani 1 1 d D U . . .
H27A H 1.110734 0.933268 0.510765 0.294 Uiso 1 1 calc R . . . .
H27B H 1.176418 1.055127 0.509463 0.294 Uiso 1 1 calc R . . . .
C7 C 1.0217(3) 0.6981(3) 0.62518(2) 0.0713(9) Uani 1 1 d . U . . .
N8 N 1.333333 0.666667 0.49464(5) 0.135(3) Uani 1 3 d DS TU P . .
H8 H 1.333319 0.666651 0.488213 0.162 Uiso 1 3 calc RS T P . .
C37 C 1.1526(3) 1.0148(4) 0.62132(3) 0.0864(11) Uani 1 1 d . U . . .
C1 C 0.9535(4) 0.6682(4) 0.51421(3) 0.0874(12) Uani 1 1 d . U . . .
C38 C 1.1753(6) 1.0103(6) 0.61251(4) 0.134(2) Uani 1 1 d . U . . .
H38A H 1.144019 1.040646 0.608971 0.201 Uiso 1 1 calc GR . . . .
H38B H 1.148379 0.939198 0.610824 0.201 Uiso 1 1 calc GR . . . .
H38C H 1.249201 1.048027 0.611682 0.201 Uiso 1 1 calc GR . . . .
C46 C 0.7350(7) 0.4358(5) 0.60764(6) 0.160(3) Uani 1 1 d D U . . .
H46A H 0.805925 0.460038 0.605812 0.192 Uiso 1 1 calc R . . . .
H46B H 0.714660 0.484530 0.605509 0.192 Uiso 1 1 calc R . . . .
C26 C 1.2389(5) 0.6586(6) 0.49789(6) 0.160(3) Uani 1 1 d D U . . .
H26A H 1.228611 0.712554 0.495346 0.192 Uiso 1 1 calc R . . . .
H26B H 1.180037 0.591690 0.496335 0.192 Uiso 1 1 calc R . . . .
C45 C 0.7287(13) 0.4306(8) 0.61656(7) 0.288(7) Uani 1 1 d D U . . .
H45A H 0.797852 0.457208 0.618960 0.346 Uiso 1 1 calc R . . . .
H45B H 0.702508 0.474882 0.618626 0.346 Uiso 1 1 calc R . . . .
N7 N 1.333333 0.666667 0.51021(6) 0.226(8) Uani 1 3 d DS TU P . .
C25 C 1.2472(7) 0.6693(8) 0.50687(6) 0.199(4) Uani 1 1 d D U . . .
H25A H 1.184796 0.613867 0.509537 0.239 Uiso 1 1 calc R . . . .
H25B H 1.252093 0.734645 0.508488 0.239 Uiso 1 1 calc R . . . .
N19 N 0.666667 0.333333 0.61960(8) 0.315(12) Uani 1 3 d DS TU P . .
N13 N 1.000000 1.000000 0.57624(4) 0.0665(12) Uani 1 3 d DS TU P . .
H13 H 0.999987 1.000000 0.569816 0.080 Uiso 0.5 3 calc RS T P H 1
C31 C 1.0934(3) 1.0010(3) 0.57962(3) 0.0707(9) Uani 1 1 d D U . . .
H31A H 1.154777 1.066821 0.578261 0.085 Uiso 1 1 calc R . . . .
H31B H 1.100578 0.945995 0.576885 0.085 Uiso 1 1 calc R . . . .
C32 C 1.0825(3) 0.9852(3) 0.58938(3) 0.0749(9) Uani 1 1 d D U . . .
H32A H 1.067935 0.915532 0.590769 0.090 Uiso 1 1 calc R . . . .
H32B H 1.147324 1.033968 0.592195 0.090 Uiso 1 1 calc R . . . .
N14 N 1.000000 1.000000 0.59270(4) 0.0740(13) Uani 1 3 d DS TU P . .
H14 H 0.999994 1.000001 0.599127 0.089 Uiso 0.5 3 calc RS T P I 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'
N N 0.0311 0.0180 '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'
S S 0.3331 0.5567 '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
S15 Ni2 S16 178.54(4) . . ?
S15 Ni2 S14 93.18(3) . . ?
S17 Ni2 S15 85.91(3) . . ?
S17 Ni2 S16 92.95(3) . . ?
S17 Ni2 S14 177.45(4) . . ?
S16 Ni2 S14 87.92(3) . . ?
S24 Ni3 S27 177.80(4) . . ?
S24 Ni3 S25 92.82(3) . . ?
S24 Ni3 S26 85.26(3) . . ?
S25 Ni3 S27 88.33(3) . . ?
S25 Ni3 S26 177.89(4) . . ?
S26 Ni3 S27 93.55(3) . . ?
S6 Ni1 S7 93.09(3) . . ?
S6 Ni1 S5 178.13(4) . . ?
S6 Ni1 S4 86.31(4) . . ?
S5 Ni1 S7 87.56(3) . . ?
S5 Ni1 S4 93.03(4) . . ?
S4 Ni1 S7 179.27(4) . . ?
C9 S15 Ni2 101.75(12) . . ?
C11 S17 Ni2 102.27(12) . . ?
C10 S16 Ni2 102.09(11) . . ?
C17 S27 Ni3 101.10(11) . . ?
C4 S6 Ni1 102.08(12) . . ?
C5 S7 Ni1 101.93(12) . . ?
C8 S14 Ni2 101.97(12) . . ?
C14 S24 Ni3 102.44(11) . . ?
C15 S25 Ni3 102.35(11) . . ?
C16 S26 Ni3 101.55(12) . . ?
C12 S18 C10 97.15(16) . . ?
C3 S5 Ni1 102.26(13) . . ?
C6 S9 C5 97.32(16) . . ?
C6 S8 C4 97.29(16) . . ?
C13 S23 C15 97.10(16) . . ?
C12 S19 C11 97.39(17) . . ?
C2 S4 Ni1 101.87(12) . . ?
C13 S22 C14 97.52(16) . . ?
C18 S29 C17 97.29(17) . . ?
C7 S12 C8 97.25(18) . . ?
C18 S28 C16 97.30(17) . . ?
C7 S13 C9 97.21(18) . . ?
C3 S3 C1 97.15(19) . . ?
C1 S2 C2 97.35(19) . . ?
C21 N3 C21 109.5(2) 3_775 . ?
C21 N3 C21 109.5(2) 3_775 2_755 ?
C21 N3 C21 109.5(2) . 2_755 ?
C29 N11 C29 109.3(3) 3_675 2_765 ?
C29 N11 C29 109.3(3) 3_675 . ?
C29 N11 C29 109.3(3) 2_765 . ?
C23 N5 C23 109.5(2) . 3_775 ?
C23 N5 C23 109.5(2) . 2_755 ?
C23 N5 C23 109.5(2) 3_775 2_755 ?
C22 N4 C22 109.1(2) . 3_775 ?
C22 N4 C22 109.1(2) . 2_755 ?
C22 N4 C22 109.1(2) 3_775 2_755 ?
C30 N12 C30 109.0(3) 3_675 2_765 ?
C30 N12 C30 109.0(3) 3_675 . ?
C30 N12 C30 109.0(3) 2_765 . ?
C20 N2 C20 109.2(2) . 3_775 ?
C20 N2 C20 109.2(2) . 2_755 ?
C20 N2 C20 109.2(2) 3_775 2_755 ?
C33 N15 C33 109.9(3) . 2_765 ?
C33 N15 C33 109.9(3) . 3_675 ?
C33 N15 C33 109.9(3) 2_765 3_675 ?
C24 N6 C24 109.0(3) 3_775 2_755 ?
C24 N6 C24 109.0(3) 3_775 . ?
C24 N6 C24 109.0(3) 2_755 . ?
C34 N16 C34 108.9(3) . 2_765 ?
C34 N16 C34 108.9(3) 2_765 3_675 ?
C34 N16 C34 108.9(3) . 3_675 ?
C36 N18 C36 108.8(3) 3_675 2_765 ?
C36 N18 C36 108.8(3) 3_675 . ?
C36 N18 C36 108.7(3) 2_765 . ?
C35 N17 C35 109.7(3) . 2_765 ?
C35 N17 C35 109.7(3) . 3_675 ?
C35 N17 C35 109.7(3) 2_765 3_675 ?
C19 N1 C19 109.7(2) . 3_775 ?
C19 N1 C19 109.7(2) . 2_755 ?
C19 N1 C19 109.7(2) 3_775 2_755 ?
C28 N10 C28 112.8(6) 3_675 2_765 ?
C28 N10 C28 112.8(6) 2_765 . ?
C28 N10 C28 112.8(6) 3_675 . ?
S27 C17 S29 122.4(2) . . ?
C16 C17 S27 121.7(2) . . ?
C16 C17 S29 115.9(2) . . ?
S14 C8 S12 122.8(2) . . ?
C9 C8 S14 121.2(2) . . ?
C9 C8 S12 116.0(2) . . ?
N24 C39 C40 180.0 . . ?
C27 N9 C27 112.6(7) 2_765 . ?
C27 N9 C27 112.6(7) 3_675 2_765 ?
C27 N9 C27 112.6(7) 3_675 . ?
S7 C5 S9 122.49(19) . . ?
C4 C5 S7 121.3(2) . . ?
C4 C5 S9 116.1(2) . . ?
S6 C4 S8 122.13(19) . . ?
C5 C4 S6 121.6(2) . . ?
C5 C4 S8 116.3(2) . . ?
S16 C10 S18 122.64(19) . . ?
C11 C10 S16 121.2(2) . . ?
C11 C10 S18 116.2(2) . . ?
S26 C16 S28 121.2(2) . . ?
C17 C16 S26 122.0(2) . . ?
C17 C16 S28 116.7(2) . . ?
S15 C9 S13 121.62(19) . . ?
C8 C9 S15 121.9(2) . . ?
C8 C9 S13 116.4(2) . . ?
S24 C14 S22 122.33(19) . . ?
C15 C14 S24 121.7(2) . . ?
C15 C14 S22 116.0(2) . . ?
S17 C11 S19 122.42(19) . . ?
C10 C11 S17 121.5(2) . . ?
C10 C11 S19 116.1(2) . . ?
S25 C15 S23 122.9(2) . . ?
C14 C15 S25 120.6(2) . . ?
C14 C15 S23 116.5(2) . . ?
C46 N20 C46 106.4(5) 3_665 . ?
C46 N20 C46 106.4(5) 3_665 2_655 ?
C46 N20 C46 106.4(5) . 2_655 ?
N22 C44 C43 180.0 . . ?
S9 C6 S8 112.89(18) . . ?
S10 C6 S9 123.2(2) . . ?
S10 C6 S8 123.9(2) . . ?
N11 C29 C30 108.8(3) . . ?
N6 C24 C23 111.4(3) . . ?
N5 C23 C24 107.9(3) . . ?
N3 C21 C22 108.5(3) . . ?
S4 C2 S2 121.9(2) . . ?
C3 C2 S4 121.7(3) . . ?
C3 C2 S2 116.3(3) . . ?
S5 C3 S3 122.6(2) . . ?
C2 C3 S5 121.1(3) . . ?
C2 C3 S3 116.3(3) . . ?
N17 C35 C36 107.9(3) . . ?
N4 C22 C21 110.1(3) . . ?
N21 C41 C42 180.0 . . ?
N18 C36 C35 111.6(4) . . ?
N12 C30 C29 110.6(3) . . ?
S19 C12 S18 113.17(18) . . ?
S20 C12 S18 124.3(2) . . ?
S20 C12 S19 122.5(2) . . ?
N16 C34 C33 110.4(3) . . ?
S22 C13 S23 112.94(19) . . ?
S21 C13 S23 123.6(2) . . ?
S21 C13 S22 123.5(2) . . ?
N10 C28 C27 110.2(9) . . ?
S28 C18 S29 112.8(2) . . ?
S30 C18 S29 124.1(2) . . ?
S30 C18 S28 123.1(2) . . ?
N2 C20 C19 110.7(3) . . ?
N1 C19 C20 108.2(3) . . ?
N15 C33 C34 108.5(3) . . ?
C28 C27 N9 100.5(11) . . ?
S13 C7 S12 113.1(2) . . ?
S11 C7 S12 123.6(2) . . ?
S11 C7 S13 123.4(2) . . ?
C26 N8 C26 108.8(5) 3_775 . ?
C26 N8 C26 108.8(5) 3_775 2_755 ?
C26 N8 C26 108.7(5) . 2_755 ?
N23 C37 C38 178.7(7) . . ?
S2 C1 S3 113.0(2) . . ?
S1 C1 S3 123.1(3) . . ?
S1 C1 S2 123.9(3) . . ?
C45 C46 N20 109.2(7) . . ?
C25 C26 N8 107.8(7) . . ?
N19 C45 C46 113.2(9) . . ?
C25 N7 C25 107.5(6) 2_755 3_775 ?
C25 N7 C25 107.5(6) . 3_775 ?
C25 N7 C25 107.5(6) . 2_755 ?
C26 C25 N7 113.0(8) . . ?
C45 N19 C45 108.9(7) 3_665 2_655 ?
C45 N19 C45 108.9(7) 3_665 . ?
C45 N19 C45 108.9(7) 2_655 . ?
C31 N13 C31 108.5(3) . 2_765 ?
C31 N13 C31 108.5(3) . 3_675 ?
C31 N13 C31 108.5(3) 2_765 3_675 ?
N13 C31 C32 108.5(3) . . ?
N14 C32 C31 111.0(4) . . ?
C32 N14 C32 108.3(3) 3_675 2_765 ?
C32 N14 C32 108.3(3) . 2_765 ?
C32 N14 C32 108.3(3) . 3_675 ?
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
Ni2 S15 2.1667(9) . ?
Ni2 S17 2.1635(9) . ?
Ni2 S16 2.1690(9) . ?
Ni2 S14 2.1732(9) . ?
Ni3 S27 2.1836(9) . ?
Ni3 S24 2.1635(9) . ?
Ni3 S25 2.1653(9) . ?
Ni3 S26 2.1682(9) . ?
Ni1 S6 2.1641(9) . ?
Ni1 S7 2.1700(9) . ?
Ni1 S5 2.1689(10) . ?
Ni1 S4 2.1696(9) . ?
S15 C9 1.726(3) . ?
S17 C11 1.712(3) . ?
S16 C10 1.716(3) . ?
S27 C17 1.733(3) . ?
S6 C4 1.720(3) . ?
S7 C5 1.723(3) . ?
S14 C8 1.725(3) . ?
S24 C14 1.708(3) . ?
S25 C15 1.724(3) . ?
S26 C16 1.726(3) . ?
S18 C10 1.752(3) . ?
S18 C12 1.737(4) . ?
S5 C3 1.720(3) . ?
S9 C5 1.750(3) . ?
S9 C6 1.737(4) . ?
S8 C4 1.750(3) . ?
S8 C6 1.737(4) . ?
S23 C15 1.745(3) . ?
S23 C13 1.746(4) . ?
S19 C11 1.746(3) . ?
S19 C12 1.737(4) . ?
S4 C2 1.723(4) . ?
S22 C14 1.747(3) . ?
S22 C13 1.734(4) . ?
S29 C17 1.752(3) . ?
S29 C18 1.741(4) . ?
S12 C8 1.745(3) . ?
S12 C7 1.739(4) . ?
S28 C16 1.745(3) . ?
S28 C18 1.732(4) . ?
S13 C9 1.748(3) . ?
S13 C7 1.726(4) . ?
S10 C6 1.646(3) . ?
S20 C12 1.645(3) . ?
S3 C3 1.743(3) . ?
S3 C1 1.744(5) . ?
S2 C2 1.745(3) . ?
S2 C1 1.732(5) . ?
S30 C18 1.645(4) . ?
S21 C13 1.638(3) . ?
S11 C7 1.653(4) . ?
S1 C1 1.640(4) . ?
N3 C21 1.497(4) . ?
N3 C21 1.496(4) 2_755 ?
N3 C21 1.496(4) 3_775 ?
N11 C29 1.502(4) 3_675 ?
N11 C29 1.502(4) 2_765 ?
N11 C29 1.502(4) . ?
N5 C23 1.509(4) . ?
N5 C23 1.509(4) 3_775 ?
N5 C23 1.509(4) 2_755 ?
N4 C22 1.484(4) 3_775 ?
N4 C22 1.484(4) 2_755 ?
N4 C22 1.484(4) . ?
N12 C30 1.482(4) 2_765 ?
N12 C30 1.482(4) . ?
N12 C30 1.482(4) 3_675 ?
N2 C20 1.472(4) . ?
N2 C20 1.472(4) 3_775 ?
N2 C20 1.472(4) 2_755 ?
N15 C33 1.486(4) 2_765 ?
N15 C33 1.486(4) 3_675 ?
N15 C33 1.486(4) . ?
N6 C24 1.471(4) 3_775 ?
N6 C24 1.472(4) . ?
N6 C24 1.471(4) 2_755 ?
N16 C34 1.483(4) . ?
N16 C34 1.483(4) 2_765 ?
N16 C34 1.483(4) 3_675 ?
N24 C39 1.125(8) . ?
N18 C36 1.467(5) 2_765 ?
N18 C36 1.467(5) 3_675 ?
N18 C36 1.468(5) . ?
N17 C35 1.497(4) . ?
N17 C35 1.497(4) 2_765 ?
N17 C35 1.497(4) 3_675 ?
N1 C19 1.498(5) 3_775 ?
N1 C19 1.498(4) 2_755 ?
N1 C19 1.498(4) . ?
N10 C28 1.671(12) 3_675 ?
N10 C28 1.671(11) . ?
N10 C28 1.671(11) 2_765 ?
C17 C16 1.344(5) . ?
C8 C9 1.347(5) . ?
C39 C40 1.464(8) . ?
N22 C44 1.150(10) . ?
N9 C27 1.823(13) 3_675 ?
N9 C27 1.824(12) . ?
N9 C27 1.823(12) 2_765 ?
C5 C4 1.349(5) . ?
N21 C41 1.129(9) . ?
C10 C11 1.359(5) . ?
C14 C15 1.358(5) . ?
N20 C46 1.484(8) . ?
N20 C46 1.484(8) 2_655 ?
N20 C46 1.484(8) 3_665 ?
C44 C43 1.437(11) . ?
C29 C30 1.527(6) . ?
C24 C23 1.538(5) . ?
C21 C22 1.538(5) . ?
C2 C3 1.354(5) . ?
C35 C36 1.527(6) . ?
C41 C42 1.444(10) . ?
C34 C33 1.534(6) . ?
C28 C27 1.671(15) . ?
N23 C37 1.110(6) . ?
C20 C19 1.539(5) . ?
N8 C26 1.467(8) . ?
N8 C26 1.467(8) 3_775 ?
N8 C26 1.467(8) 2_755 ?
C37 C38 1.424(7) . ?
C46 C45 1.391(13) . ?
C26 C25 1.406(12) . ?
C45 N19 1.379(12) . ?
N7 C25 1.426(10) . ?
N7 C25 1.426(10) 2_755 ?
N7 C25 1.426(11) 3_775 ?
N13 C31 1.505(4) 2_765 ?
N13 C31 1.505(4) 3_675 ?
N13 C31 1.505(4) . ?
C31 C32 1.534(5) . ?
C32 N14 1.473(4) . ?
