#------------------------------------------------------------------------------
#$Date: 2025-11-25 13:32:35 +0100 (Tue 25 de Nov de 2025) $
#$Revision: 303381 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/98/7719899.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_7719899
loop_
_publ_author_name
'Stephan, Vanessa'
'Zocher, Christian'
'Börner, Martin'
'Klose, Jennifer'
'Fuhrmann, Daniel'
'Kersting, Berthold'
_publ_section_title
;
 Mononuclear FeII and Heterobinuclear FeIINiII Thiolate Complexes Derived
 from a Compartmental Hexaazadithiophenolato Ligand: Synthesis, Structure
 and Properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02350E
_journal_year                    2025
_chemical_formula_moiety         'C40 H67 Fe N6 Ni O2 S2, C24 H20 B, C2 H3 N'
_chemical_formula_sum            'C66 H90 B Fe N7 Ni O2 S2'
_chemical_formula_weight         1202.93
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2025-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                108.791(4)
_cell_angle_beta                 92.255(4)
_cell_angle_gamma                107.496(3)
_cell_formula_units_Z            2
_cell_length_a                   13.3261(6)
_cell_length_b                   15.6750(8)
_cell_length_c                   16.9825(7)
_cell_measurement_reflns_used    27132
_cell_measurement_temperature    180
_cell_measurement_theta_max      26.59
_cell_measurement_theta_min      1.78
_cell_volume                     3166.3(3)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      180
_diffrn_detector                 'image plate (34 cm diameter / schwenk)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
 283 frames, detector distance = 110 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22706
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.347
_diffrn_reflns_theta_min         2.036
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           0.000
_diffrn_source_power             0.000
_diffrn_source_voltage           0
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.8890
_exptl_absorpt_correction_T_min  0.6935
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.427
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.227
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         12364
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0428
_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)+(0.0588P)²+0.5772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1090
_reflns_d_resolution_high        0.801
_reflns_d_resolution_low         14.002
_reflns_Friedel_coverage         0.000
_reflns_limit_h_max              16
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -19
_reflns_limit_l_max              21
_reflns_limit_l_min              -21
_reflns_number_gt                8827
_reflns_number_total             12366
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02350e15.cif
_cod_data_source_block           shelx
_cod_database_code               7719899
_shelx_shelxl_version_number     2018/3
_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   0.868
_shelx_estimated_absorpt_t_min   0.771
_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. Shared sites
{Ni2, Fe1}
{Ni1, Fe2}
3. Restrained distances
 C31-C32 \\sim C31-C33 \\sim C31-C34
 with sigma of 0.02
 C35-C36 \\sim C35-C37 \\sim C35-C38
 with sigma of 0.02
 C31-C32A \\sim C31-C33A \\sim C31-C34A
 with sigma of 0.02
 C36-C37 \\sim C36-C38 \\sim C37-C38
 with sigma of 0.02
 C32A-C33A \\sim C32A-C34A \\sim C33A-C34A
 with sigma of 0.02
 C35-C36A \\sim C35-C37A \\sim C35-C38A
 with sigma of 0.02
 C36A-C37A \\sim C36A-C38A \\sim C37A-C38A
 with sigma of 0.02
 C32-C33 \\sim C32-C34 \\sim C33-C34
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(Ni1) = Uanis(Fe2)
Uanis(Ni2) = Uanis(Fe1)
5. Others
 Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C36A)=Sof(H36D)=Sof(H36E)=
 Sof(H36F)=Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(1)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(1)
 Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33A)=Sof(H33D)=Sof(H33E)=
 Sof(H33F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(2)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(2)
 Fixed Sof: Ni1(0.5) Fe1(0.5) Fe2(0.5) Ni2(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C22(H22A,H22B), C25(H25A,H25B), C27(H27A,H27B), C15(H15A,H15B),
 C30(H30A,H30B), C24(H24A,H24B), C9(H9A,H9B), C10(H10A,H10B), C28(H28A,H28B),
 C12(H12A,H12B), C13(H13A,H13B)
6.b Aromatic/amide H refined with riding coordinates:
 C42(H42), C46(H46), C45(H45), C3(H3), C5(H5), C44(H44), C58(H58), C54(H54),
 C21(H21), C48(H48), C64(H64), C63(H63), C19(H19), C57(H57), C56(H56), C60(H60),
  C55(H55), C52(H52), C43(H43), C62(H62), C61(H61), C51(H51), C50(H50), C49(H49)
6.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C23(H23A,H23B,H23C), C8(H8A,H8B,H8C), C29(H29A,H29B,
 H29C), C40(H40A,H40B,H40C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C34(H34A,
 H34B,H34C), C32(H32A,H32B,H32C), C38(H38A,H38B,H38C), C33(H33A,H33B,H33C),
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C65(H65A,H65B,H65C), C38A(H38D,H38E,
 H38F), C36A(H36D,H36E,H36F), C37A(H37D,H37E,H37F), C32A(H32D,H32E,H32F),
 C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F)
;
_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_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.18112(2) 0.64182(2) 0.20742(2) 0.02452(9) Uani 0.5 1 d . . P A 1
Fe1 Fe 0.12004(3) 0.43848(2) 0.26020(2) 0.02886(10) Uani 0.5 1 d . . P A 1
Fe2 Fe 0.18112(2) 0.64182(2) 0.20742(2) 0.02452(9) Uani 0.5 1 d . . P A 2
Ni2 Ni 0.12004(3) 0.43848(2) 0.26020(2) 0.02886(10) Uani 0.5 1 d . . P A 2
S2 S 0.28665(5) 0.55026(5) 0.24336(4) 0.02890(15) Uani 1 1 d . . . . .
S1 S 0.04958(5) 0.47461(5) 0.13902(4) 0.02795(14) Uani 1 1 d . . . . .
O2 O 0.11629(13) 0.66931(12) 0.31428(11) 0.0304(4) Uani 1 1 d . . . . .
O1 O 0.07408(14) 0.53633(13) 0.34728(11) 0.0339(4) Uani 1 1 d . . . . .
N5 N 0.25185(16) 0.65934(15) 0.09671(13) 0.0288(5) Uani 1 1 d . . . . .
N1 N -0.04792(16) 0.32838(15) 0.25291(14) 0.0312(5) Uani 1 1 d . . . . .
N4 N 0.31874(16) 0.78086(14) 0.27267(13) 0.0279(5) Uani 1 1 d . . . . .
N6 N 0.06363(16) 0.70203(14) 0.15525(13) 0.0272(5) Uani 1 1 d . . . . .
N3 N 0.21034(17) 0.42410(17) 0.36971(16) 0.0416(6) Uani 1 1 d . . . . .
C41 C 0.69525(19) 0.83071(18) 0.10397(16) 0.0275(5) Uani 1 1 d . . . . .
N2 N 0.14606(18) 0.30402(16) 0.19156(17) 0.0419(6) Uani 1 1 d . . . . .
C53 C 0.8885(2) 0.96213(18) 0.16501(17) 0.0304(6) Uani 1 1 d . . . . .
C42 C 0.6057(2) 0.8043(2) 0.04413(18) 0.0352(6) Uani 1 1 d . . . . .
H42 H 0.580054 0.852772 0.038586 0.042 Uiso 1 1 calc R U . . .
C47 C 0.73794(19) 0.95954(18) 0.26436(16) 0.0302(6) Uani 1 1 d . . . . .
C59 C 0.7165(2) 1.01183(18) 0.12944(16) 0.0311(6) Uani 1 1 d . . . . .
C6 C -0.13938(19) 0.42608(18) 0.20229(16) 0.0292(6) Uani 1 1 d . . . . .
C18 C 0.40566(19) 0.71911(18) 0.36798(17) 0.0300(6) Uani 1 1 d . . . . .
C4 C -0.24925(19) 0.52900(19) 0.24186(16) 0.0308(6) Uani 1 1 d . . . . .
C46 C 0.7281(2) 0.75495(19) 0.10761(17) 0.0328(6) Uani 1 1 d . . . . .
H46 H 0.789149 0.768757 0.146391 0.039 Uiso 1 1 calc R U . . .
C45 C 0.6752(2) 0.66028(19) 0.05687(17) 0.0370(6) Uani 1 1 d . . . . .
H45 H 0.699959 0.611220 0.062142 0.044 Uiso 1 1 calc R U . . .
C7 C -0.12639(19) 0.33100(18) 0.18903(17) 0.0314(6) Uani 1 1 d . . . . .
H7A H -0.196653 0.285032 0.187871 0.038 Uiso 1 1 calc R U . . .
H7B H -0.104685 0.308515 0.132998 0.038 Uiso 1 1 calc R U . . .
C3 C -0.18399(19) 0.58839(19) 0.20432(16) 0.0300(6) Uani 1 1 d . . . . .
H3 H -0.199700 0.643351 0.203470 0.036 Uiso 1 1 calc R U . . .
C5 C -0.22664(19) 0.44608(19) 0.23618(17) 0.0326(6) Uani 1 1 d . . . . .
H5 H -0.272887 0.401243 0.256363 0.039 Uiso 1 1 calc R U . . .
C44 C 0.5870(2) 0.6375(2) -0.00105(18) 0.0401(7) Uani 1 1 d . . . . .
H44 H 0.550635 0.573038 -0.035775 0.048 Uiso 1 1 calc R U . . .
C16 C 0.36370(19) 0.57913(18) 0.40671(17) 0.0292(6) Uani 1 1 d . . . . .
C58 C 0.9280(2) 0.93036(19) 0.08924(18) 0.0345(6) Uani 1 1 d . . . . .
H58 H 0.878923 0.896295 0.038598 0.041 Uiso 1 1 calc R U . . .
C17 C 0.35467(18) 0.62046(18) 0.34610(16) 0.0272(5) Uani 1 1 d . . . . .
C54 C 0.9669(2) 1.01043(19) 0.23676(18) 0.0352(6) Uani 1 1 d . . . . .
H54 H 0.945171 1.033030 0.289989 0.042 Uiso 1 1 calc R U . . .
C21 C 0.4137(2) 0.63581(19) 0.48765(17) 0.0330(6) Uani 1 1 d . . . . .
H21 H 0.417724 0.606023 0.527777 0.040 Uiso 1 1 calc R U . . .
C22 C 0.41623(19) 0.76339(18) 0.30088(16) 0.0302(6) Uani 1 1 d . . . . .
H22A H 0.475329 0.825057 0.322207 0.036 Uiso 1 1 calc R U . . .
H22B H 0.436124 0.721182 0.251351 0.036 Uiso 1 1 calc R U . . .
C48 C 0.7024(2) 0.8869(2) 0.29739(17) 0.0374(6) Uani 1 1 d . . . . .
H48 H 0.681933 0.822492 0.260267 0.045 Uiso 1 1 calc R U . . .
C64 C 0.7561(2) 1.0393(2) 0.06295(18) 0.0363(6) Uani 1 1 d . . . . .
H64 H 0.815335 1.022526 0.042238 0.044 Uiso 1 1 calc R U . . .
C31 C -0.3430(2) 0.5522(2) 0.28254(18) 0.0377(7) Uani 1 1 d D . . . .
C2 C -0.09692(19) 0.57003(18) 0.16817(16) 0.0278(5) Uani 1 1 d . . . . .
C25 C 0.3470(2) 0.74801(19) 0.12400(16) 0.0335(6) Uani 1 1 d . . . . .
H25A H 0.353012 0.776502 0.079425 0.040 Uiso 1 1 calc R U . . .
H25B H 0.411581 0.730461 0.130051 0.040 Uiso 1 1 calc R U . . .
C63 C 0.7128(2) 1.0901(2) 0.0259(2) 0.0462(7) Uani 1 1 d . . . . .
H63 H 0.742552 1.107029 -0.019070 0.055 Uiso 1 1 calc R U . . .
C19 C 0.4544(2) 0.77425(19) 0.45000(17) 0.0343(6) Uani 1 1 d . . . . .
H19 H 0.486195 0.841259 0.464076 0.041 Uiso 1 1 calc R U . . .
C39 C 0.0763(2) 0.62003(19) 0.35754(16) 0.0313(6) Uani 1 1 d . . . . .
C20 C 0.4585(2) 0.7348(2) 0.51299(17) 0.0350(6) Uani 1 1 d . . . . .
C57 C 1.0362(2) 0.9468(2) 0.0853(2) 0.0427(7) Uani 1 1 d . . . . .
H57 H 1.059162 0.924185 0.032601 0.051 Uiso 1 1 calc R U . . .
C27 C 0.1684(2) 0.6661(2) 0.04024(16) 0.0323(6) Uani 1 1 d . . . . .
H27A H 0.116151 0.601493 0.011200 0.039 Uiso 1 1 calc R U . . .
H27B H 0.201932 0.689456 -0.003199 0.039 Uiso 1 1 calc R U . . .
C1 C -0.06999(18) 0.49129(17) 0.17198(15) 0.0256(5) Uani 1 1 d . . . . .
C56 C 1.1098(2) 0.9953(2) 0.1570(2) 0.0438(7) Uani 1 1 d . . . . .
H56 H 1.183534 1.007166 0.154176 0.053 Uiso 1 1 calc R U . . .
C15 C 0.32730(19) 0.47207(19) 0.38180(19) 0.0351(6) Uani 1 1 d . . . . .
H15A H 0.353698 0.445538 0.328743 0.042 Uiso 1 1 calc R U . . .
H15B H 0.360842 0.455973 0.425630 0.042 Uiso 1 1 calc R U . . .
C60 C 0.6292(2) 1.0401(2) 0.1555(2) 0.0459(7) Uani 1 1 d . . . . .
H60 H 0.599042 1.024194 0.200763 0.055 Uiso 1 1 calc R U . . .
C26 C 0.2837(2) 0.57687(19) 0.04838(18) 0.0378(6) Uani 1 1 d . . . . .
H26A H 0.341351 0.572384 0.082829 0.057 Uiso 1 1 calc R U . . .
H26B H 0.308356 0.585719 -0.002968 0.057 Uiso 1 1 calc R U . . .
H26C H 0.222563 0.518022 0.033346 0.057 Uiso 1 1 calc R U . . .
C30 C -0.04150(19) 0.62515(18) 0.11553(16) 0.0293(6) Uani 1 1 d . . . . .
H30A H -0.030248 0.579117 0.063883 0.035 Uiso 1 1 calc R U . . .
H30B H -0.090033 0.654862 0.097927 0.035 Uiso 1 1 calc R U . . .
C55 C 1.0753(2) 1.0266(2) 0.2332(2) 0.0418(7) Uani 1 1 d . . . . .
H55 H 1.125306 1.059278 0.283390 0.050 Uiso 1 1 calc R U . . .
C52 C 0.7645(2) 1.0525(2) 0.32351(18) 0.0432(7) Uani 1 1 d . . . . .
H52 H 0.788639 1.104991 0.304553 0.052 Uiso 1 1 calc R U . . .
C23 C 0.2964(2) 0.85082(19) 0.34599(18) 0.0379(6) Uani 1 1 d . . . . .
H23A H 0.236586 0.868124 0.328458 0.057 Uiso 1 1 calc R U . . .
H23B H 0.359520 0.908126 0.368619 0.057 Uiso 1 1 calc R U . . .
H23C H 0.278201 0.822550 0.389464 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3437(2) 0.82236(18) 0.20609(17) 0.0348(6) Uani 1 1 d . . . . .
H24A H 0.413510 0.874036 0.224661 0.042 Uiso 1 1 calc R U . . .
H24B H 0.289163 0.850773 0.197052 0.042 Uiso 1 1 calc R U . . .
C43 C 0.5528(2) 0.7101(2) -0.00753(19) 0.0420(7) Uani 1 1 d . . . . .
H43 H 0.492720 0.695726 -0.047507 0.050 Uiso 1 1 calc R U . . .
C9 C -0.0364(2) 0.23218(18) 0.22020(19) 0.0378(7) Uani 1 1 d . . . . .
H9A H -0.106833 0.183659 0.193380 0.045 Uiso 1 1 calc R U . . .
H9B H -0.009957 0.216865 0.267494 0.045 Uiso 1 1 calc R U . . .
C62 C 0.6268(2) 1.1161(2) 0.0539(2) 0.0480(8) Uani 1 1 d . . . . .
H62 H 0.597294 1.151175 0.029056 0.058 Uiso 1 1 calc R U . . .
B1 B 0.7589(2) 0.9417(2) 0.16631(19) 0.0291(6) Uani 1 1 d . . . . .
C10 C 0.0399(2) 0.22857(19) 0.15688(19) 0.0395(7) Uani 1 1 d . . . . .
H10A H 0.049130 0.165079 0.138609 0.047 Uiso 1 1 calc R U . . .
H10B H 0.009034 0.236588 0.106803 0.047 Uiso 1 1 calc R U . . .
C61 C 0.5849(3) 1.0900(3) 0.1187(2) 0.0547(9) Uani 1 1 d . . . . .
H61 H 0.525018 1.106302 0.138325 0.066 Uiso 1 1 calc R U . . .
C8 C -0.0928(2) 0.3405(2) 0.33157(19) 0.0429(7) Uani 1 1 d . . . . .
H8A H -0.048108 0.329336 0.371872 0.064 Uiso 1 1 calc R U . . .
H8B H -0.164955 0.294570 0.320418 0.064 Uiso 1 1 calc R U . . .
H8C H -0.095264 0.405549 0.355038 0.064 Uiso 1 1 calc R U . . .
C29 C 0.0409(2) 0.78242(19) 0.21736(18) 0.0367(6) Uani 1 1 d . . . . .
H29A H 0.011807 0.762721 0.263261 0.055 Uiso 1 1 calc R U . . .
H29B H -0.010917 0.800860 0.189884 0.055 Uiso 1 1 calc R U . . .
H29C H 0.106882 0.836908 0.240070 0.055 Uiso 1 1 calc R U . . .
C51 C 0.7572(3) 1.0712(2) 0.40827(19) 0.0514(8) Uani 1 1 d . . . . .
H51 H 0.775459 1.135301 0.445752 0.062 Uiso 1 1 calc R U . . .
C50 C 0.7235(2) 0.9970(2) 0.43824(19) 0.0472(8) Uani 1 1 d . . . . .
H50 H 0.719666 1.009365 0.496406 0.057 Uiso 1 1 calc R U . . .
C49 C 0.6956(2) 0.9048(2) 0.38263(18) 0.0457(7) Uani 1 1 d . . . . .
H49 H 0.671491 0.852922 0.402329 0.055 Uiso 1 1 calc R U . . .
C28 C 0.1106(2) 0.73179(19) 0.08671(17) 0.0322(6) Uani 1 1 d . . . . .
H28A H 0.160930 0.797981 0.110671 0.039 Uiso 1 1 calc R U . . .
H28B H 0.053513 0.730713 0.046918 0.039 Uiso 1 1 calc R U . . .
C35 C 0.5119(3) 0.7968(2) 0.60286(19) 0.0529(9) Uani 1 1 d D . . . .
C12 C 0.2077(3) 0.2802(2) 0.2528(3) 0.0651(12) Uani 1 1 d . . . . .
H12A H 0.284424 0.304929 0.249521 0.078 Uiso 1 1 calc R U . . .
H12B H 0.186764 0.209890 0.235852 0.078 Uiso 1 1 calc R U . . .
C40 C 0.0226(3) 0.6663(3) 0.4287(2) 0.0649(10) Uani 1 1 d . . . . .
H40A H 0.054529 0.735967 0.447081 0.097 Uiso 1 1 calc R U . . .
H40B H 0.032226 0.645225 0.476032 0.097 Uiso 1 1 calc R U . . .
H40C H -0.053581 0.647669 0.408889 0.097 Uiso 1 1 calc R U . . .
C13 C 0.1908(3) 0.3205(2) 0.3429(3) 0.0659(12) Uani 1 1 d . . . . .
H13A H 0.116887 0.287829 0.348771 0.079 Uiso 1 1 calc R U . . .
H13B H 0.239503 0.308061 0.380072 0.079 Uiso 1 1 calc R U . . .
C11 C 0.2059(3) 0.3100(2) 0.1204(3) 0.0669(11) Uani 1 1 d . . . . .
H11A H 0.163943 0.321779 0.078761 0.100 Uiso 1 1 calc R U . . .
H11B H 0.219406 0.249788 0.093989 0.100 Uiso 1 1 calc R U . . .
H11C H 0.273828 0.362458 0.141386 0.100 Uiso 1 1 calc R U . . .
C14 C 0.1738(2) 0.4575(3) 0.4519(2) 0.0660(11) Uani 1 1 d . . . . .
H14A H 0.192633 0.527166 0.471756 0.099 Uiso 1 1 calc R U . . .
H14B H 0.208181 0.439160 0.492939 0.099 Uiso 1 1 calc R U . . .
H14C H 0.096392 0.428271 0.445518 0.099 Uiso 1 1 calc R U . . .
C34 C -0.3963(4) 0.4860(4) 0.3271(4) 0.0538(16) Uani 0.650(6) 1 d D . P B 1
H34A H -0.450135 0.508720 0.356698 0.081 Uiso 0.650(6) 1 calc R U P B 1
H34B H -0.343075 0.484633 0.367677 0.081 Uiso 0.650(6) 1 calc R U P B 1
H34C H -0.430546 0.421593 0.285864 0.081 Uiso 0.650(6) 1 calc R U P B 1
C32 C -0.2959(4) 0.6535(4) 0.3557(3) 0.0580(17) Uani 0.650(6) 1 d D . P B 1
H32A H -0.259187 0.701603 0.331990 0.087 Uiso 0.650(6) 1 calc R U P B 1
H32B H -0.245551 0.650329 0.397422 0.087 Uiso 0.650(6) 1 calc R U P B 1
H32C H -0.354071 0.670899 0.382761 0.087 Uiso 0.650(6) 1 calc R U P B 1
C38 C 0.5369(7) 0.8984(5) 0.6205(5) 0.0495(19) Uani 0.500(6) 1 d D . P C 1
H38A H 0.592764 0.919856 0.588592 0.074 Uiso 0.500(6) 1 calc R U P C 1
H38B H 0.561725 0.933079 0.680829 0.074 Uiso 0.500(6) 1 calc R U P C 1
H38C H 0.472961 0.911070 0.604069 0.074 Uiso 0.500(6) 1 calc R U P C 1
C33 C -0.4188(4) 0.5613(6) 0.2217(4) 0.069(2) Uani 0.650(6) 1 d D . P B 1
H33A H -0.447136 0.500955 0.174076 0.104 Uiso 0.650(6) 1 calc R U P B 1
H33B H -0.381787 0.612504 0.201383 0.104 Uiso 0.650(6) 1 calc R U P B 1
H33C H -0.477466 0.576525 0.249587 0.104 Uiso 0.650(6) 1 calc R U P B 1
N7 N 0.8854(7) 0.8397(6) 0.5418(4) 0.199(4) Uani 1 1 d . . . . .
C36 C 0.4096(6) 0.7710(5) 0.6579(4) 0.056(2) Uani 0.500(6) 1 d D . P C 1
H36A H 0.353427 0.793660 0.642465 0.084 Uiso 0.500(6) 1 calc R U P C 1
H36B H 0.435689 0.802706 0.718369 0.084 Uiso 0.500(6) 1 calc R U P C 1
H36C H 0.380921 0.701768 0.644648 0.084 Uiso 0.500(6) 1 calc R U P C 1
C37 C 0.5882(6) 0.7604(5) 0.6300(5) 0.063(2) Uani 0.500(6) 1 d D . P C 1
H37A H 0.552544 0.694518 0.626591 0.095 Uiso 0.500(6) 1 calc R U P C 1
H37B H 0.620610 0.800007 0.688233 0.095 Uiso 0.500(6) 1 calc R U P C 1
H37C H 0.643534 0.761831 0.593644 0.095 Uiso 0.500(6) 1 calc R U P C 1
C66 C 0.9140(7) 0.8663(7) 0.4886(6) 0.165(3) Uani 1 1 d . . . . .
C65 C 0.9554(7) 0.8945(8) 0.4187(6) 0.216(5) Uani 1 1 d . . . . .
H65A H 0.897097 0.872810 0.372324 0.324 Uiso 1 1 calc R U . . .
H65B H 1.009607 0.865240 0.399380 0.324 Uiso 1 1 calc R U . . .
H65C H 0.987152 0.964146 0.437723 0.324 Uiso 1 1 calc R U . . .
C38A C 0.6436(4) 0.8471(5) 0.5977(4) 0.053(2) Uani 0.500(6) 1 d D . P C 2
H38D H 0.674466 0.796568 0.574319 0.080 Uiso 0.500(6) 1 calc R U P C 2
H38E H 0.681565 0.887981 0.654282 0.080 Uiso 0.500(6) 1 calc R U P C 2
H38F H 0.650154 0.885567 0.561471 0.080 Uiso 0.500(6) 1 calc R U P C 2
C36A C 0.4806(7) 0.8846(6) 0.6396(5) 0.056(2) Uani 0.500(6) 1 d D . P C 2
H36D H 0.488088 0.919328 0.600201 0.084 Uiso 0.500(6) 1 calc R U P C 2
H36E H 0.526982 0.925873 0.692974 0.084 Uiso 0.500(6) 1 calc R U P C 2
H36F H 0.406505 0.865708 0.649403 0.084 Uiso 0.500(6) 1 calc R U P C 2
C37A C 0.5212(6) 0.7492(5) 0.6652(4) 0.0513(19) Uani 0.500(6) 1 d D . P C 2
H37D H 0.450331 0.720019 0.677264 0.077 Uiso 0.500(6) 1 calc R U P C 2
H37E H 0.566011 0.796766 0.717257 0.077 Uiso 0.500(6) 1 calc R U P C 2
H37F H 0.553517 0.699721 0.641720 0.077 Uiso 0.500(6) 1 calc R U P C 2
C32A C -0.3586(8) 0.6409(7) 0.2785(7) 0.060(4) Uani 0.350(6) 1 d D . P B 2
H32D H -0.363055 0.638517 0.220004 0.090 Uiso 0.350(6) 1 calc R U P B 2
H32E H -0.298431 0.696495 0.313037 0.090 Uiso 0.350(6) 1 calc R U P B 2
H32F H -0.424684 0.646161 0.299661 0.090 Uiso 0.350(6) 1 calc R U P B 2
C33A C -0.4481(6) 0.4661(7) 0.2258(6) 0.062(3) Uani 0.350(6) 1 d D . P B 2
H33D H -0.511975 0.479724 0.244762 0.093 Uiso 0.350(6) 1 calc R U P B 2
H33E H -0.447739 0.406015 0.231610 0.093 Uiso 0.350(6) 1 calc R U P B 2
H33F H -0.448096 0.460623 0.166630 0.093 Uiso 0.350(6) 1 calc R U P B 2
C34A C -0.3417(9) 0.5472(8) 0.3678(6) 0.054(3) Uani 0.350(6) 1 d D . P B 2
H34D H -0.412869 0.539258 0.383730 0.081 Uiso 0.350(6) 1 calc R U P B 2
H34E H -0.290781 0.606279 0.407823 0.081 Uiso 0.350(6) 1 calc R U P B 2
H34F H -0.320409 0.492728 0.368442 0.081 Uiso 0.350(6) 1 calc R U P B 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -5 0 0.1100
5 1 1 0.3815
-4 5 -1 0.3426
-1 0 5 0.1126
1 0 -5 0.1144
-1 5 0 0.1258
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
S2 Ni1 S1 80.58(2) . . ?
O2 Ni1 S2 96.98(5) . . ?
O2 Ni1 S1 94.47(5) . . ?
O2 Ni1 N5 161.17(8) . . ?
O2 Ni1 N4 87.85(7) . . ?
O2 Ni1 N6 86.93(7) . . ?
N5 Ni1 S2 98.13(6) . . ?
N5 Ni1 S1 99.03(6) . . ?
N5 Ni1 N4 80.92(7) . . ?
N5 Ni1 N6 80.13(7) . . ?
N4 Ni1 S2 90.24(6) . . ?
N4 Ni1 S1 170.74(6) . . ?
N4 Ni1 N6 99.43(7) . . ?
N6 Ni1 S2 169.72(5) . . ?
N6 Ni1 S1 89.65(5) . . ?
S2 Fe1 S1 80.81(2) . . ?
O1 Fe1 S2 97.19(5) . . ?
O1 Fe1 S1 93.49(5) . . ?
O1 Fe1 N1 86.80(7) . . ?
O1 Fe1 N3 87.09(9) . . ?
O1 Fe1 N2 160.68(8) . . ?
N1 Fe1 S2 170.47(6) . . ?
N1 Fe1 S1 90.33(5) . . ?
N3 Fe1 S2 89.57(6) . . ?
N3 Fe1 S1 170.37(6) . . ?
N3 Fe1 N1 99.30(7) . . ?
N2 Fe1 S2 98.44(6) . . ?
N2 Fe1 S1 100.14(7) . . ?
N2 Fe1 N1 79.55(8) . . ?
N2 Fe1 N3 81.76(10) . . ?
S2 Fe2 S1 80.58(2) . . ?
O2 Fe2 S2 96.98(5) . . ?
O2 Fe2 S1 94.47(5) . . ?
O2 Fe2 N5 161.17(8) . . ?
O2 Fe2 N4 87.85(7) . . ?
O2 Fe2 N6 86.93(7) . . ?
N5 Fe2 S2 98.13(6) . . ?
N5 Fe2 S1 99.03(6) . . ?
N5 Fe2 N4 80.92(7) . . ?
N5 Fe2 N6 80.13(7) . . ?
N4 Fe2 S2 90.24(6) . . ?
N4 Fe2 S1 170.74(6) . . ?
N4 Fe2 N6 99.43(7) . . ?
N6 Fe2 S2 169.72(5) . . ?
N6 Fe2 S1 89.65(5) . . ?
S2 Ni2 S1 80.81(2) . . ?
O1 Ni2 S2 97.19(5) . . ?
O1 Ni2 S1 93.49(5) . . ?
O1 Ni2 N1 86.80(7) . . ?
O1 Ni2 N3 87.09(9) . . ?
O1 Ni2 N2 160.68(8) . . ?
N1 Ni2 S2 170.47(6) . . ?
N1 Ni2 S1 90.33(5) . . ?
N3 Ni2 S2 89.57(6) . . ?
N3 Ni2 S1 170.37(6) . . ?
N3 Ni2 N1 99.30(7) . . ?
N2 Ni2 S2 98.44(6) . . ?
N2 Ni2 S1 100.14(7) . . ?
N2 Ni2 N1 79.55(8) . . ?
N2 Ni2 N3 81.76(10) . . ?
Fe1 S2 Ni1 88.73(2) . . ?
Ni2 S2 Fe2 88.73(2) . . ?
C17 S2 Ni1 105.38(8) . . ?
C17 S2 Fe1 106.01(8) . . ?
C17 S2 Fe2 105.38(8) . . ?
C17 S2 Ni2 106.01(8) . . ?
Fe1 S1 Ni1 86.41(2) . . ?
Ni2 S1 Fe2 86.41(2) . . ?
C1 S1 Ni1 101.24(8) . . ?
C1 S1 Fe1 100.31(8) . . ?
C1 S1 Fe2 101.24(8) . . ?
C1 S1 Ni2 100.31(8) . . ?
C39 O2 Ni1 133.56(18) . . ?
C39 O2 Fe2 133.56(18) . . ?
C39 O1 Fe1 134.14(17) . . ?
C39 O1 Ni2 134.14(17) . . ?
C25 N5 Ni1 109.31(15) . . ?
C25 N5 Fe2 109.31(15) . . ?
C27 N5 Ni1 106.85(14) . . ?
C27 N5 Fe2 106.85(14) . . ?
C27 N5 C25 111.1(2) . . ?
C26 N5 Ni1 113.00(16) . . ?
C26 N5 Fe2 113.00(16) . . ?
C26 N5 C25 109.2(2) . . ?
C26 N5 C27 107.3(2) . . ?
C7 N1 Fe1 109.74(14) . . ?
C7 N1 Ni2 109.74(14) . . ?
C9 N1 Fe1 106.22(15) . . ?
C9 N1 Ni2 106.22(15) . . ?
C9 N1 C7 106.5(2) . . ?
C8 N1 Fe1 116.35(17) . . ?
C8 N1 Ni2 116.35(17) . . ?
C8 N1 C7 107.8(2) . . ?
C8 N1 C9 109.8(2) . . ?
C22 N4 Ni1 112.09(15) . . ?
C22 N4 Fe2 112.09(15) . . ?
C23 N4 Ni1 115.81(15) . . ?
C23 N4 Fe2 115.81(15) . . ?
C23 N4 C22 107.4(2) . . ?
C24 N4 Ni1 104.17(15) . . ?
C24 N4 Fe2 104.17(15) . . ?
C24 N4 C22 107.4(2) . . ?
C24 N4 C23 109.7(2) . . ?
C30 N6 Ni1 110.98(14) . . ?
C30 N6 Fe2 110.98(14) . . ?
C29 N6 Ni1 115.76(16) . . ?
C29 N6 Fe2 115.76(16) . . ?
C29 N6 C30 107.05(19) . . ?
C29 N6 C28 110.0(2) . . ?
C28 N6 Ni1 106.30(15) . . ?
C28 N6 Fe2 106.30(15) . . ?
C28 N6 C30 106.40(19) . . ?
C15 N3 Fe1 113.67(16) . . ?
C15 N3 Ni2 113.67(16) . . ?
C13 N3 Fe1 103.00(18) . . ?
C13 N3 Ni2 103.00(18) . . ?
C13 N3 C15 107.3(2) . . ?
C13 N3 C14 109.9(3) . . ?
C14 N3 Fe1 114.95(19) . . ?
C14 N3 Ni2 114.95(19) . . ?
C14 N3 C15 107.7(2) . . ?
C42 C41 B1 123.7(2) . . ?
C46 C41 C42 114.9(2) . . ?
C46 C41 B1 121.4(2) . . ?
C10 N2 Fe1 108.05(17) . . ?
C10 N2 Ni2 108.05(17) . . ?
C10 N2 C12 110.8(2) . . ?
C12 N2 Fe1 107.8(2) . . ?
C12 N2 Ni2 107.8(2) . . ?
C11 N2 Fe1 112.55(18) . . ?
C11 N2 Ni2 112.55(18) . . ?
C11 N2 C10 108.3(3) . . ?
C11 N2 C12 109.4(3) . . ?
C58 C53 B1 121.0(2) . . ?
C54 C53 C58 114.5(2) . . ?
C54 C53 B1 124.5(2) . . ?
C41 C42 H42 118.6 . . ?
C43 C42 C41 122.8(3) . . ?
C43 C42 H42 118.6 . . ?
C48 C47 C52 114.7(2) . . ?
C48 C47 B1 124.2(2) . . ?
C52 C47 B1 120.9(2) . . ?
C64 C59 C60 114.1(3) . . ?
C64 C59 B1 123.0(2) . . ?
C60 C59 B1 122.5(2) . . ?
C5 C6 C7 120.3(2) . . ?
C5 C6 C1 119.5(2) . . ?
C1 C6 C7 119.9(2) . . ?
C17 C18 C22 119.9(2) . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 C22 119.9(2) . . ?
C3 C4 C31 121.4(2) . . ?
C5 C4 C3 116.0(2) . . ?
C5 C4 C31 122.5(2) . . ?
C41 C46 H46 118.5 . . ?
C45 C46 C41 122.9(3) . . ?
C45 C46 H46 118.5 . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 H45 119.9 . . ?
N1 C7 C6 116.2(2) . . ?
N1 C7 H7A 108.2 . . ?
N1 C7 H7B 108.2 . . ?
C6 C7 H7A 108.2 . . ?
C6 C7 H7B 108.2 . . ?
H7A C7 H7B 107.4 . . ?
C4 C3 H3 118.7 . . ?
C2 C3 C4 122.7(2) . . ?
C2 C3 H3 118.7 . . ?
C6 C5 C4 123.0(2) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C45 C44 H44 120.6 . . ?
C43 C44 C45 118.7(3) . . ?
C43 C44 H44 120.6 . . ?
C17 C16 C15 119.9(2) . . ?
C21 C16 C17 120.3(2) . . ?
C21 C16 C15 119.6(2) . . ?
C53 C58 H58 118.6 . . ?
C57 C58 C53 122.8(3) . . ?
C57 C58 H58 118.6 . . ?
C18 C17 S2 120.55(19) . . ?
C16 C17 S2 121.28(19) . . ?
C16 C17 C18 118.1(2) . . ?
C53 C54 H54 118.5 . . ?
C55 C54 C53 122.9(3) . . ?
C55 C54 H54 118.5 . . ?
C16 C21 H21 118.6 . . ?
C16 C21 C20 122.8(2) . . ?
C20 C21 H21 118.6 . . ?
N4 C22 C18 115.4(2) . . ?
N4 C22 H22A 108.4 . . ?
N4 C22 H22B 108.4 . . ?
C18 C22 H22A 108.4 . . ?
C18 C22 H22B 108.4 . . ?
H22A C22 H22B 107.5 . . ?
C47 C48 H48 118.6 . . ?
C47 C48 C49 122.8(3) . . ?
C49 C48 H48 118.6 . . ?
C59 C64 H64 118.5 . . ?
C63 C64 C59 123.0(3) . . ?
C63 C64 H64 118.5 . . ?
C4 C31 C32 107.3(3) . . ?
C4 C31 C33A 105.0(4) . . ?
C34 C31 C4 113.6(3) . . ?
C34 C31 C32 103.9(3) . . ?
C33 C31 C4 111.4(3) . . ?
C33 C31 C34 113.1(4) . . ?
C33 C31 C32 106.9(4) . . ?
C32A C31 C4 115.0(4) . . ?
C32A C31 C33A 105.0(6) . . ?
C34A C31 C4 111.7(4) . . ?
C34A C31 C32A 113.2(6) . . ?
C34A C31 C33A 105.9(6) . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 C30 120.6(2) . . ?
C1 C2 C30 119.6(2) . . ?
N5 C25 H25A 108.8 . . ?
N5 C25 H25B 108.8 . . ?
N5 C25 C24 113.9(2) . . ?
H25A C25 H25B 107.7 . . ?
C24 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
C64 C63 H63 119.7 . . ?
C62 C63 C64 120.5(3) . . ?
C62 C63 H63 119.7 . . ?
C18 C19 H19 118.7 . . ?
C18 C19 C20 122.5(2) . . ?
C20 C19 H19 118.7 . . ?
O2 C39 O1 127.0(2) . . ?
O2 C39 C40 115.9(3) . . ?
O1 C39 C40 117.0(2) . . ?
C21 C20 C19 115.9(3) . . ?
C21 C20 C35 122.4(2) . . ?
C19 C20 C35 121.7(3) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 C58 120.5(3) . . ?
C56 C57 H57 119.8 . . ?
N5 C27 H27A 109.0 . . ?
N5 C27 H27B 109.0 . . ?
N5 C27 C28 112.9(2) . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C6 C1 S1 120.66(19) . . ?
C2 C1 S1 120.51(18) . . ?
C2 C1 C6 118.8(2) . . ?
C57 C56 H56 120.4 . . ?
C57 C56 C55 119.1(3) . . ?
C55 C56 H56 120.4 . . ?
N3 C15 C16 115.6(2) . . ?
N3 C15 H15A 108.4 . . ?
N3 C15 H15B 108.4 . . ?
C16 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C59 C60 H60 118.3 . . ?
C61 C60 C59 123.4(3) . . ?
C61 C60 H60 118.3 . . ?
N5 C26 H26A 109.5 . . ?
N5 C26 H26B 109.5 . . ?
N5 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C30 C2 117.2(2) . . ?
N6 C30 H30A 108.0 . . ?
N6 C30 H30B 108.0 . . ?
C2 C30 H30A 108.0 . . ?
C2 C30 H30B 108.0 . . ?
H30A C30 H30B 107.3 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.2(3) . . ?
C56 C55 H55 119.9 . . ?
C47 C52 H52 118.5 . . ?
C51 C52 C47 123.0(3) . . ?
C51 C52 H52 118.5 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 C25 111.7(2) . . ?
N4 C24 H24A 109.3 . . ?
N4 C24 H24B 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 C10 110.8(2) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C63 C62 H62 120.8 . . ?
C61 C62 C63 118.4(3) . . ?
C61 C62 H62 120.8 . . ?
C41 B1 C53 108.0(2) . . ?
C47 B1 C41 111.9(2) . . ?
C47 B1 C53 107.7(2) . . ?
C59 B1 C41 107.3(2) . . ?
C59 B1 C53 111.8(2) . . ?
C59 B1 C47 110.3(2) . . ?
N2 C10 C9 112.4(2) . . ?
N2 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.5(3) . . ?
C62 C61 H61 119.7 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N6 C29 H29A 109.5 . . ?
N6 C29 H29B 109.5 . . ?
N6 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C52 C51 H51 119.9 . . ?
C50 C51 C52 120.2(3) . . ?
C50 C51 H51 119.9 . . ?
C51 C50 H50 120.5 . . ?
C49 C50 C51 118.9(3) . . ?
C49 C50 H50 120.5 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.4(3) . . ?
C50 C49 H49 119.8 . . ?
N6 C28 C27 110.8(2) . . ?
N6 C28 H28A 109.5 . . ?
N6 C28 H28B 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C20 C35 C36 101.4(3) . . ?
C20 C35 C38A 106.4(3) . . ?
C38 C35 C20 114.0(4) . . ?
C38 C35 C36 103.1(4) . . ?
C37 C35 C20 110.3(4) . . ?
C37 C35 C38 120.7(5) . . ?
C37 C35 C36 104.6(5) . . ?
C36A C35 C20 114.6(4) . . ?
C36A C35 C38A 101.0(5) . . ?
C37A C35 C20 118.8(4) . . ?
C37A C35 C38A 100.3(4) . . ?
C37A C35 C36A 112.7(5) . . ?
N2 C12 H12A 108.8 . . ?
N2 C12 H12B 108.8 . . ?
N2 C12 C13 114.0(3) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C13 C12 111.6(3) . . ?
N3 C13 H13A 109.3 . . ?
N3 C13 H13B 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N7 C66 C65 175.1(11) . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C35 C38A H38D 109.5 . . ?
C35 C38A H38E 109.5 . . ?
C35 C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C35 C36A H36D 109.5 . . ?
C35 C36A H36E 109.5 . . ?
C35 C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35 C37A H37D 109.5 . . ?
C35 C37A H37E 109.5 . . ?
C35 C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C31 C32A H32D 109.5 . . ?
C31 C32A H32E 109.5 . . ?
C31 C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C31 C33A H33D 109.5 . . ?
C31 C33A H33E 109.5 . . ?
C31 C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31 C34A H34D 109.5 . . ?
C31 C34A H34E 109.5 . . ?
C31 C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
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
Ni1 S2 2.4741(7) . ?
Ni1 S1 2.5313(7) . ?
Ni1 O2 2.0171(17) . ?
Ni1 N5 2.194(2) . ?
Ni1 N4 2.285(2) . ?
Ni1 N6 2.333(2) . ?
Fe1 S2 2.4728(7) . ?
Fe1 S1 2.5210(7) . ?
Fe1 O1 2.0222(19) . ?
Fe1 N1 2.350(2) . ?
Fe1 N3 2.284(2) . ?
Fe1 N2 2.193(2) . ?
Fe2 S2 2.4741(7) . ?
Fe2 S1 2.5313(7) . ?
Fe2 O2 2.0171(17) . ?
Fe2 N5 2.194(2) . ?
Fe2 N4 2.285(2) . ?
Fe2 N6 2.333(2) . ?
Ni2 S2 2.4728(7) . ?
Ni2 S1 2.5210(7) . ?
Ni2 O1 2.0222(19) . ?
Ni2 N1 2.350(2) . ?
Ni2 N3 2.284(2) . ?
Ni2 N2 2.193(2) . ?
S2 C17 1.765(3) . ?
S1 C1 1.774(2) . ?
O2 C39 1.253(3) . ?
O1 C39 1.257(3) . ?
N5 C25 1.495(3) . ?
N5 C27 1.490(3) . ?
N5 C26 1.483(3) . ?
N1 C7 1.496(3) . ?
N1 C9 1.487(3) . ?
N1 C8 1.465(3) . ?
N4 C22 1.497(3) . ?
N4 C23 1.479(3) . ?
N4 C24 1.478(3) . ?
N6 C30 1.502(3) . ?
N6 C29 1.480(3) . ?
N6 C28 1.482(3) . ?
N3 C15 1.486(3) . ?
N3 C13 1.474(4) . ?
N3 C14 1.482(4) . ?
C41 C42 1.402(4) . ?
C41 C46 1.401(4) . ?
C41 B1 1.650(4) . ?
N2 C10 1.493(3) . ?
N2 C12 1.504(4) . ?
N2 C11 1.487(4) . ?
C53 C58 1.407(4) . ?
C53 C54 1.407(4) . ?
C53 B1 1.661(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.392(4) . ?
C47 C48 1.394(4) . ?
C47 C52 1.406(4) . ?
C47 B1 1.647(4) . ?
C59 C64 1.401(4) . ?
C59 C60 1.403(4) . ?
C59 B1 1.646(4) . ?
C6 C7 1.498(4) . ?
C6 C5 1.392(4) . ?
C6 C1 1.405(3) . ?
C18 C17 1.403(3) . ?
C18 C22 1.504(3) . ?
C18 C19 1.387(4) . ?
C4 C3 1.403(3) . ?
C4 C5 1.395(4) . ?
C4 C31 1.533(4) . ?
C46 H46 0.9500 . ?
C46 C45 1.393(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.381(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C2 1.396(3) . ?
C5 H5 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.381(4) . ?
C16 C17 1.400(3) . ?
C16 C21 1.381(4) . ?
C16 C15 1.506(4) . ?
C58 H58 0.9500 . ?
C58 C57 1.395(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.396(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.394(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C48 H48 0.9500 . ?
C48 C49 1.395(4) . ?
C64 H64 0.9500 . ?
C64 C63 1.391(4) . ?
C31 C34 1.502(5) . ?
C31 C32 1.590(6) . ?
C31 C33 1.486(5) . ?
C31 C32A 1.490(9) . ?
C31 C33A 1.622(8) . ?
C31 C34A 1.474(9) . ?
C2 C1 1.404(3) . ?
C2 C30 1.502(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.514(4) . ?
C63 H63 0.9500 . ?
C63 C62 1.379(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.404(4) . ?
C39 C40 1.522(4) . ?
C20 C35 1.524(4) . ?
C57 H57 0.9500 . ?
C57 C56 1.372(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.509(4) . ?
C56 H56 0.9500 . ?
C56 C55 1.378(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C60 H60 0.9500 . ?
C60 C61 1.384(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C55 H55 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.387(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C43 H43 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.508(4) . ?
C62 H62 0.9500 . ?
C62 C61 1.375(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C61 H61 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C50 1.378(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.374(4) . ?
C49 H49 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C35 C38 1.451(7) . ?
C35 C36 1.705(7) . ?
C35 C37 1.433(7) . ?
C35 C38A 1.714(6) . ?
C35 C36A 1.506(7) . ?
C35 C37A 1.499(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.510(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N7 C66 1.145(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C66 C65 1.466(10) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S2 C17 C18 -45.1(2) . . . . ?
Ni1 S2 C17 C16 137.95(19) . . . . ?
Ni1 S1 C1 C6 -135.15(19) . . . . ?
Ni1 S1 C1 C2 44.9(2) . . . . ?
Ni1 O2 C39 O1 6.4(4) . . . . ?
Ni1 O2 C39 C40 -172.1(2) . . . . ?
Ni1 N5 C25 C24 -25.5(3) . . . . ?
Ni1 N5 C27 C28 45.1(2) . . . . ?
Ni1 N4 C22 C18 -65.0(2) . . . . ?
Ni1 N4 C24 C25 -44.8(2) . . . . ?
Ni1 N6 C30 C2 54.0(3) . . . . ?
Ni1 N6 C28 C27 34.4(2) . . . . ?
Fe1 S2 C17 C18 -138.25(18) . . . . ?
Fe1 S2 C17 C16 44.8(2) . . . . ?
Fe1 S1 C1 C6 -46.8(2) . . . . ?
Fe1 S1 C1 C2 133.22(19) . . . . ?
Fe1 O1 C39 O2 -4.2(4) . . . . ?
Fe1 O1 C39 C40 174.2(2) . . . . ?
Fe1 N1 C7 C6 -57.0(3) . . . . ?
Fe1 N1 C9 C10 -35.2(2) . . . . ?
Fe1 N3 C15 C16 64.8(3) . . . . ?
Fe1 N3 C13 C12 46.5(3) . . . . ?
Fe1 N2 C10 C9 -44.4(3) . . . . ?
Fe1 N2 C12 C13 27.0(3) . . . . ?
Fe2 S2 C17 C18 -45.1(2) . . . . ?
Fe2 S2 C17 C16 137.95(19) . . . . ?
Fe2 S1 C1 C6 -135.15(19) . . . . ?
Fe2 S1 C1 C2 44.9(2) . . . . ?
Fe2 O2 C39 O1 6.4(4) . . . . ?
Fe2 O2 C39 C40 -172.1(2) . . . . ?
Fe2 N5 C25 C24 -25.5(3) . . . . ?
Fe2 N5 C27 C28 45.1(2) . . . . ?
Fe2 N4 C22 C18 -65.0(2) . . . . ?
Fe2 N4 C24 C25 -44.8(2) . . . . ?
Fe2 N6 C30 C2 54.0(3) . . . . ?
Fe2 N6 C28 C27 34.4(2) . . . . ?
Ni2 S2 C17 C18 -138.25(18) . . . . ?
Ni2 S2 C17 C16 44.8(2) . . . . ?
Ni2 S1 C1 C6 -46.8(2) . . . . ?
Ni2 S1 C1 C2 133.22(19) . . . . ?
Ni2 O1 C39 O2 -4.2(4) . . . . ?
Ni2 O1 C39 C40 174.2(2) . . . . ?
Ni2 N1 C7 C6 -57.0(3) . . . . ?
Ni2 N1 C9 C10 -35.2(2) . . . . ?
Ni2 N3 C15 C16 64.8(3) . . . . ?
Ni2 N3 C13 C12 46.5(3) . . . . ?
Ni2 N2 C10 C9 -44.4(3) . . . . ?
Ni2 N2 C12 C13 27.0(3) . . . . ?
N5 C25 C24 N4 50.0(3) . . . . ?
N5 C27 C28 N6 -55.9(3) . . . . ?
N1 C9 C10 N2 55.6(3) . . . . ?
C41 C42 C43 C44 0.5(4) . . . . ?
C41 C46 C45 C44 0.9(4) . . . . ?
N2 C12 C13 N3 -52.9(3) . . . . ?
C53 C58 C57 C56 0.3(4) . . . . ?
C53 C54 C55 C56 0.4(4) . . . . ?
C42 C41 C46 C45 -1.0(4) . . . . ?
C42 C41 B1 C53 -133.7(2) . . . . ?
C42 C41 B1 C47 108.0(3) . . . . ?
C42 C41 B1 C59 -13.1(3) . . . . ?
C47 C48 C49 C50 0.6(5) . . . . ?
C47 C52 C51 C50 0.6(5) . . . . ?
C59 C64 C63 C62 0.0(5) . . . . ?
C59 C60 C61 C62 -1.1(5) . . . . ?
C18 C19 C20 C21 2.2(4) . . . . ?
C18 C19 C20 C35 -179.6(3) . . . . ?
C4 C3 C2 C1 -2.6(4) . . . . ?
C4 C3 C2 C30 169.0(2) . . . . ?
C46 C41 C42 C43 0.4(4) . . . . ?
C46 C41 B1 C53 46.3(3) . . . . ?
C46 C41 B1 C47 -72.0(3) . . . . ?
C46 C41 B1 C59 166.9(2) . . . . ?
C46 C45 C44 C43 0.1(4) . . . . ?
C45 C44 C43 C42 -0.7(4) . . . . ?
C7 N1 C9 C10 81.7(3) . . . . ?
C7 C6 C5 C4 -173.0(2) . . . . ?
C7 C6 C1 S1 -13.9(3) . . . . ?
C7 C6 C1 C2 166.1(2) . . . . ?
C3 C4 C5 C6 5.5(4) . . . . ?
C3 C4 C31 C34 -174.0(4) . . . . ?
C3 C4 C31 C32 -59.8(4) . . . . ?
C3 C4 C31 C33 56.9(5) . . . . ?
C3 C4 C31 C32A 0.2(6) . . . . ?
C3 C4 C31 C33A 115.1(5) . . . . ?
C3 C4 C31 C34A -130.5(5) . . . . ?
C3 C2 C1 S1 -171.83(19) . . . . ?
C3 C2 C1 C6 8.2(4) . . . . ?
C3 C2 C30 N6 103.8(3) . . . . ?
C5 C6 C7 N1 -101.8(3) . . . . ?
C5 C6 C1 S1 173.1(2) . . . . ?
C5 C6 C1 C2 -6.9(4) . . . . ?
C5 C4 C3 C2 -4.2(4) . . . . ?
C5 C4 C31 C34 9.1(5) . . . . ?
C5 C4 C31 C32 123.4(3) . . . . ?
C5 C4 C31 C33 -119.9(4) . . . . ?
C5 C4 C31 C32A -176.6(6) . . . . ?
C5 C4 C31 C33A -61.7(5) . . . . ?
C5 C4 C31 C34A 52.7(6) . . . . ?
C16 C21 C20 C19 -2.8(4) . . . . ?
C16 C21 C20 C35 179.0(3) . . . . ?
C58 C53 C54 C55 0.7(4) . . . . ?
C58 C53 B1 C41 42.9(3) . . . . ?
C58 C53 B1 C47 163.9(2) . . . . ?
C58 C53 B1 C59 -74.8(3) . . . . ?
C58 C57 C56 C55 0.8(4) . . . . ?
C17 C18 C22 N4 79.5(3) . . . . ?
C17 C18 C19 C20 2.3(4) . . . . ?
C17 C16 C21 C20 -1.0(4) . . . . ?
C17 C16 C15 N3 -77.1(3) . . . . ?
C54 C53 C58 C57 -1.0(4) . . . . ?
C54 C53 B1 C41 -136.6(2) . . . . ?
C54 C53 B1 C47 -15.6(3) . . . . ?
C54 C53 B1 C59 105.6(3) . . . . ?
C21 C16 C17 S2 -177.49(19) . . . . ?
C21 C16 C17 C18 5.5(4) . . . . ?
C21 C16 C15 N3 108.2(3) . . . . ?
C21 C20 C35 C38 -169.8(4) . . . . ?
C21 C20 C35 C36 -59.8(4) . . . . ?
C21 C20 C35 C37 50.6(5) . . . . ?
C21 C20 C35 C38A 115.1(4) . . . . ?
C21 C20 C35 C36A -134.3(5) . . . . ?
C21 C20 C35 C37A 3.1(6) . . . . ?
C22 N4 C24 C25 74.2(3) . . . . ?
C22 C18 C17 S2 -8.8(3) . . . . ?
C22 C18 C17 C16 168.2(2) . . . . ?
C22 C18 C19 C20 -172.0(3) . . . . ?
C48 C47 C52 C51 0.6(4) . . . . ?
C48 C47 B1 C41 20.1(4) . . . . ?
C48 C47 B1 C53 -98.4(3) . . . . ?
C48 C47 B1 C59 139.4(3) . . . . ?
C64 C59 C60 C61 0.6(5) . . . . ?
C64 C59 B1 C41 -82.1(3) . . . . ?
C64 C59 B1 C53 36.1(3) . . . . ?
C64 C59 B1 C47 155.8(2) . . . . ?
C64 C63 C62 C61 -0.5(5) . . . . ?
C31 C4 C3 C2 178.8(2) . . . . ?
C31 C4 C5 C6 -177.5(2) . . . . ?
C25 N5 C27 C28 -74.0(3) . . . . ?
C63 C62 C61 C60 1.0(5) . . . . ?
C19 C18 C17 S2 176.8(2) . . . . ?
C19 C18 C17 C16 -6.1(4) . . . . ?
C19 C18 C22 N4 -106.2(3) . . . . ?
C19 C20 C35 C38 12.1(6) . . . . ?
C19 C20 C35 C36 122.1(3) . . . . ?
C19 C20 C35 C37 -127.5(5) . . . . ?
C19 C20 C35 C38A -63.0(4) . . . . ?
C19 C20 C35 C36A 47.6(5) . . . . ?
C19 C20 C35 C37A -175.0(4) . . . . ?
C57 C56 C55 C54 -1.1(4) . . . . ?
C27 N5 C25 C24 92.2(3) . . . . ?
C1 C6 C7 N1 85.2(3) . . . . ?
C1 C6 C5 C4 -0.1(4) . . . . ?
C1 C2 C30 N6 -84.6(3) . . . . ?
C15 N3 C13 C12 -73.8(3) . . . . ?
C15 C16 C17 S2 7.8(3) . . . . ?
C15 C16 C17 C18 -169.2(2) . . . . ?
C15 C16 C21 C20 173.7(2) . . . . ?
C60 C59 C64 C63 -0.1(4) . . . . ?
C60 C59 B1 C41 90.4(3) . . . . ?
C60 C59 B1 C53 -151.4(3) . . . . ?
C60 C59 B1 C47 -31.7(3) . . . . ?
C26 N5 C25 C24 -149.6(2) . . . . ?
C26 N5 C27 C28 166.6(2) . . . . ?
C30 N6 C28 C27 -84.0(2) . . . . ?
C30 C2 C1 S1 16.4(3) . . . . ?
C30 C2 C1 C6 -163.5(2) . . . . ?
C52 C47 C48 C49 -1.2(4) . . . . ?
C52 C47 B1 C41 -165.7(2) . . . . ?
C52 C47 B1 C53 75.8(3) . . . . ?
C52 C47 B1 C59 -46.4(3) . . . . ?
C52 C51 C50 C49 -1.2(5) . . . . ?
C23 N4 C22 C18 63.2(3) . . . . ?
C23 N4 C24 C25 -169.4(2) . . . . ?
C24 N4 C22 C18 -178.9(2) . . . . ?
C9 N1 C7 C6 -171.5(2) . . . . ?
B1 C41 C42 C43 -179.6(2) . . . . ?
B1 C41 C46 C45 179.0(2) . . . . ?
B1 C53 C58 C57 179.4(2) . . . . ?
B1 C53 C54 C55 -179.7(2) . . . . ?
B1 C47 C48 C49 173.3(3) . . . . ?
B1 C47 C52 C51 -174.1(3) . . . . ?
B1 C59 C64 C63 173.0(3) . . . . ?
B1 C59 C60 C61 -172.5(3) . . . . ?
C10 N2 C12 C13 -91.0(3) . . . . ?
C8 N1 C7 C6 70.7(3) . . . . ?
C8 N1 C9 C10 -161.8(2) . . . . ?
C29 N6 C30 C2 -73.1(3) . . . . ?
C29 N6 C28 C27 160.4(2) . . . . ?
C51 C50 C49 C48 0.7(5) . . . . ?
C28 N6 C30 C2 169.3(2) . . . . ?
C12 N2 C10 C9 73.4(3) . . . . ?
C13 N3 C15 C16 178.1(3) . . . . ?
C11 N2 C10 C9 -166.6(2) . . . . ?
C11 N2 C12 C13 149.7(3) . . . . ?
C14 N3 C15 C16 -63.7(3) . . . . ?
C14 N3 C13 C12 169.4(2) . . . . ?
