#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:03:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178766 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/20/4102056.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_4102056
loop_
_publ_author_name
'Masayuki Nihei'
'Hirotaka Tahira'
'Nobukazu Takahashi'
'Yusuke Otake'
'Yasuhisa Yamamura'
'Kazuya Saito'
'Hiroki Oshio'
_publ_contact_author_address     'Tennodai 1-1-1, Tsukuba, Ibaraki, Japan'
_publ_contact_author_email       nihei@chem.tsukuba.ac.jp
_publ_contact_author_fax         +81-29-853-4426
_publ_contact_author_name        'Masayuki Nihei'
_publ_contact_author_phone       +81-29-853-5923
_publ_section_title
;
 Multiple Bistability and Tristability with Dual Spin-State Conversions in
 [Fe(dpp)2][Ni(mnt)2]2.MeNO2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3553
_journal_page_last               3560
_journal_paper_doi               10.1021/ja910122r
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C39 H21 Fe N19 Ni2 O2 S8'
_chemical_formula_weight         1217.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.650(10)
_cell_angle_beta                 95.067(9)
_cell_angle_gamma                104.091(8)
_cell_formula_units_Z            6
_cell_length_a                   18.397(9)
_cell_length_b                   19.306(9)
_cell_length_c                   21.597(10)
_cell_measurement_reflns_used    3786
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.998
_cell_measurement_theta_min      2.360
_cell_volume                     7315(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHLXTL'
_computing_publication_material  'Bruker SHLXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.366[pixels/mm]
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.1047
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38998
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         0.96
_diffrn_standards_interval_time  195
_diffrn_standards_number         78
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_T_max  0.7591
_exptl_absorpt_correction_T_min  0.5930
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lozenge
_exptl_crystal_F_000             3684
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.267
_refine_diff_density_min         -3.575
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1851
_refine_ls_number_reflns         26071
_refine_ls_number_restraints     282
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1610
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.174
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1052P)²+5.9925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2066
_refine_ls_wR_factor_ref         0.2548
_reflns_number_gt                12890
_reflns_number_total             26071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja910122r_si_001_5.cif
_cod_data_source_block           Fedppmnt_180Kheat
_cod_original_cell_volume        7316(6)
_cod_database_code               4102056
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1A Ni 0.04250(6) 0.43302(5) 0.41621(5) 0.0203(3) Uani 1 1 d . . .
Ni1B Ni 0.96052(6) 0.25327(5) 0.25065(5) 0.0255(3) Uani 1 1 d . . .
Ni1C Ni 0.04210(7) 0.08772(9) 0.08373(6) 0.0574(4) Uani 1 1 d . . .
Ni2A Ni 0.54873(6) 0.41914(5) 0.26235(5) 0.0279(3) Uani 1 1 d . . .
Ni2B Ni 0.46099(6) 0.25947(5) 0.40944(5) 0.0230(3) Uani 1 1 d . . .
Ni2C Ni 0.45633(7) 0.91769(7) 0.07070(5) 0.0378(3) Uani 1 1 d . . .
Fe1A Fe 0.25880(6) 0.73230(5) 0.23505(5) 0.0207(3) Uani 1 1 d . . .
Fe1B Fe 0.74417(7) 0.60874(6) 0.09690(6) 0.0287(3) Uani 1 1 d D . .
Fe1C Fe 0.74102(6) 0.94250(6) 0.42774(5) 0.0222(3) Uani 1 1 d . . .
S1A S 0.12354(12) 0.53242(10) 0.41138(11) 0.0275(5) Uani 1 1 d . . .
S2A S -0.04957(11) 0.48267(10) 0.41590(10) 0.0261(5) Uani 1 1 d . . .
S3A S 0.13347(12) 0.38152(10) 0.41096(11) 0.0297(5) Uani 1 1 d . . .
S4A S -0.03834(12) 0.33446(9) 0.42386(10) 0.0261(5) Uani 1 1 d . . .
S5A S 0.46089(12) 0.47283(11) 0.27951(10) 0.0315(5) Uani 1 1 d . . .
S6A S 0.63267(12) 0.51850(11) 0.26339(11) 0.0317(5) Uani 1 1 d . . .
S7A S 0.46429(12) 0.31817(11) 0.25003(11) 0.0324(5) Uani 1 1 d . . .
S8A S 0.63892(12) 0.36709(11) 0.26147(11) 0.0314(5) Uani 1 1 d . . .
S1B S 0.87932(12) 0.15306(11) 0.25374(11) 0.0332(6) Uani 1 1 d . . .
S2B S 1.05298(12) 0.20363(11) 0.25082(11) 0.0307(5) Uani 1 1 d . . .
S3B S 0.86992(13) 0.30471(11) 0.25538(11) 0.0347(6) Uani 1 1 d . . .
S4B S 1.04169(13) 0.35174(11) 0.24439(11) 0.0322(5) Uani 1 1 d . . .
S5B S 0.54678(12) 0.20471(10) 0.38950(10) 0.0277(5) Uani 1 1 d . . .
S6B S 0.37585(12) 0.16039(10) 0.40883(10) 0.0259(5) Uani 1 1 d . . .
S7B S 0.54657(12) 0.35964(10) 0.41945(10) 0.0300(5) Uani 1 1 d . . .
S8B S 0.37197(12) 0.31266(10) 0.41290(10) 0.0266(5) Uani 1 1 d . . .
S1C S 0.12320(15) 0.18828(19) 0.08269(13) 0.0626(9) Uani 1 1 d . . .
S2C S -0.05057(15) 0.1364(2) 0.08175(13) 0.0643(9) Uani 1 1 d . . .
S3C S 0.13293(16) 0.0364(2) 0.07949(14) 0.0667(9) Uani 1 1 d . . .
S4C S -0.03912(15) -0.0119(2) 0.08776(13) 0.0646(9) Uani 1 1 d . . .
S5C S 0.54286(13) 0.86370(13) 0.05198(11) 0.0393(6) Uani 1 1 d . . .
S6C S 0.37110(14) 0.81873(13) 0.06870(11) 0.0400(6) Uani 1 1 d . . .
S7C S 0.54216(15) 1.01816(14) 0.08475(12) 0.0442(6) Uani 1 1 d . . .
S8C S 0.36686(15) 0.97030(15) 0.07370(12) 0.0482(7) Uani 1 1 d . . .
N1A N 0.2809(4) 0.8411(3) 0.2344(3) 0.0222(15) Uani 1 1 d . A .
N2A N 0.1534(4) 0.7548(3) 0.2402(3) 0.0349(19) Uani 1 1 d U A .
N3A N 0.1550(4) 0.8266(3) 0.2385(3) 0.0276(16) Uani 1 1 d U . .
N4A N 0.3730(4) 0.7627(3) 0.2208(3) 0.0278(16) Uani 1 1 d U A .
N5A N 0.4034(4) 0.8363(3) 0.2288(3) 0.0250(16) Uani 1 1 d U . .
N6A N 0.2449(14) 0.6230(8) 0.2434(5) 0.025(8) Uiso 0.64(2) 1 d PD A 3
N7A N 0.2161(7) 0.6693(10) 0.1408(5) 0.038(4) Uiso 0.64(2) 1 d PD A 3
N8A N 0.2033(7) 0.5955(9) 0.1397(5) 0.036(4) Uiso 0.64(2) 1 d PD A 3
N9A N 0.2846(10) 0.7335(6) 0.3287(6) 0.027(6) Uiso 0.64(2) 1 d PD A 3
N10A N 0.2826(9) 0.6675(5) 0.3473(5) 0.013(5) Uiso 0.64(2) 1 d PD A 3
C12A C 0.2618(8) 0.6069(6) 0.2984(6) 0.012(6) Uiso 0.64(2) 1 d PD A 3
C13A C 0.2583(11) 0.5379(7) 0.3102(9) 0.041(7) Uiso 0.64(2) 1 d PD A 3
H13A H 0.2691 0.5281 0.3515 0.049 Uiso 0.64(2) 1 calc PR A 3
C14A C 0.2382(9) 0.4834(7) 0.2582(8) 0.032(5) Uiso 0.64(2) 1 d PD A 3
H14A H 0.2371 0.4350 0.2632 0.039 Uiso 0.64(2) 1 calc PR A 3
C15A C 0.2198(9) 0.4993(8) 0.1994(8) 0.037(5) Uiso 0.64(2) 1 d PD A 3
H15A H 0.2047 0.4624 0.1636 0.044 Uiso 0.64(2) 1 calc PR A 3
C16A C 0.2240(9) 0.5690(9) 0.1942(7) 0.032(5) Uiso 0.64(2) 1 d PD A 3
C17A C 0.1689(8) 0.5573(9) 0.0829(6) 0.039(4) Uiso 0.64(2) 1 d PD A 3
H17A H 0.1556 0.5062 0.0708 0.047 Uiso 0.64(2) 1 calc PR A 3
C18A C 0.1576(8) 0.6065(9) 0.0475(6) 0.035(4) Uiso 0.64(2) 1 d PD A 3
H18A H 0.1345 0.5966 0.0051 0.042 Uiso 0.64(2) 1 calc PR A 3
C19A C 0.1856(9) 0.6746(10) 0.0838(6) 0.042(4) Uiso 0.64(2) 1 d PD A 3
H19A H 0.1833 0.7188 0.0699 0.050 Uiso 0.64(2) 1 calc PR A 3
C20A C 0.3056(15) 0.6741(9) 0.4083(7) 0.034(9) Uiso 0.64(2) 1 d PD A 3
H20A H 0.3070 0.6354 0.4309 0.040 Uiso 0.64(2) 1 calc PR A 3
C21A C 0.3263(9) 0.7439(7) 0.4326(5) 0.009(4) Uiso 0.64(2) 1 d PD A 3
H21A H 0.3454 0.7649 0.4751 0.010 Uiso 0.64(2) 1 calc PR A 3
C22A C 0.3136(12) 0.7808(7) 0.3812(8) 0.026(6) Uiso 0.64(2) 1 d PD A 3
H22A H 0.3243 0.8318 0.3839 0.031 Uiso 0.64(2) 1 calc PR A 3
N6D N 0.249(2) 0.6315(12) 0.2411(8) 0.026(14) Uiso 0.36(2) 1 d PD A 4
N7D N 0.2204(7) 0.6923(13) 0.1481(7) 0.026(7) Uiso 0.36(2) 1 d PD A 4
N8D N 0.2085(6) 0.6183(12) 0.1364(6) 0.017(5) Uiso 0.36(2) 1 d PD A 4
N9D N 0.2960(14) 0.7339(9) 0.3349(8) 0.013(9) Uiso 0.36(2) 1 d PD A 4
N10D N 0.2927(14) 0.6648(11) 0.3463(9) 0.043(16) Uiso 0.36(2) 1 d PD A 4
C12D C 0.2669(13) 0.6089(11) 0.2932(9) 0.05(2) Uiso 0.36(2) 1 d PD A 4
C13D C 0.2613(12) 0.5368(9) 0.2972(11) 0.015(8) Uiso 0.36(2) 1 d PD A 4
H13D H 0.2736 0.5209 0.3356 0.018 Uiso 0.36(2) 1 calc PR A 4
C14D C 0.2364(12) 0.4897(11) 0.2407(11) 0.023(8) Uiso 0.36(2) 1 d PD A 4
H14D H 0.2323 0.4396 0.2405 0.027 Uiso 0.36(2) 1 calc PR A 4
C15D C 0.2175(11) 0.5120(11) 0.1851(11) 0.027(8) Uiso 0.36(2) 1 d PD A 4
H15D H 0.2001 0.4786 0.1471 0.033 Uiso 0.36(2) 1 calc PR A 4
C16D C 0.2249(10) 0.5837(12) 0.1870(8) 0.020(8) Uiso 0.36(2) 1 d PD A 4
C17D C 0.1803(9) 0.5905(12) 0.0755(8) 0.020(6) Uiso 0.36(2) 1 d PD A 4
H17D H 0.1674 0.5412 0.0565 0.024 Uiso 0.36(2) 1 calc PR A 4
C18D C 0.1745(9) 0.6474(11) 0.0479(8) 0.015(6) Uiso 0.36(2) 1 d PD A 4
H18D H 0.1549 0.6453 0.0053 0.018 Uiso 0.36(2) 1 calc PR A 4
C19D C 0.2024(9) 0.7109(11) 0.0925(8) 0.010(5) Uiso 0.36(2) 1 d PD A 4
H19D H 0.2075 0.7590 0.0844 0.012 Uiso 0.36(2) 1 calc PR A 4
C20D C 0.312(2) 0.6653(13) 0.4071(9) 0.016(11) Uiso 0.36(2) 1 d PD A 4
H20D H 0.3100 0.6234 0.4261 0.019 Uiso 0.36(2) 1 calc PR A 4
C21D C 0.333(2) 0.7330(16) 0.4378(12) 0.056(15) Uiso 0.36(2) 1 d PD A 4
H21D H 0.3539 0.7491 0.4807 0.068 Uiso 0.36(2) 1 calc PR A 4
C22D C 0.318(2) 0.7755(12) 0.3916(12) 0.027(12) Uiso 0.36(2) 1 d PD A 4
H22D H 0.3231 0.8261 0.3998 0.032 Uiso 0.36(2) 1 calc PR A 4
N11A N 0.1294(4) 0.7250(3) 0.3950(3) 0.0311(17) Uani 1 1 d . . .
N12A N -0.0855(4) 0.6635(4) 0.4145(4) 0.041(2) Uani 1 1 d . . .
N13A N 0.1711(5) 0.2020(4) 0.4136(4) 0.051(2) Uani 1 1 d U . .
N14A N -0.0532(5) 0.1427(4) 0.4333(5) 0.068(3) Uani 1 1 d U . .
N15A N 0.4466(4) 0.6605(4) 0.3322(4) 0.046(2) Uani 1 1 d . . .
N16A N 0.6492(4) 0.7141(4) 0.2726(4) 0.0389(19) Uani 1 1 d . . .
N17A N 0.4464(4) 0.1220(4) 0.2349(4) 0.043(2) Uani 1 1 d . . .
N18A N 0.6716(4) 0.1840(4) 0.2389(4) 0.043(2) Uani 1 1 d . . .
N1B N 0.7202(6) 0.4906(8) 0.1033(7) 0.036(4) Uiso 0.583(17) 1 d PD B 1
N2B N 0.8500(6) 0.5734(8) 0.0971(6) 0.030(4) Uiso 0.583(17) 1 d PD B 1
N3B N 0.8448(6) 0.5034(8) 0.0994(6) 0.030(4) Uiso 0.583(17) 1 d PD B 1
N4B N 0.6265(6) 0.5676(8) 0.1152(6) 0.028(4) Uiso 0.583(17) 1 d PD B 1
N5B N 0.5981(6) 0.4931(9) 0.1068(7) 0.034(4) Uiso 0.583(17) 1 d PD B 1
C1B C 0.6502(7) 0.4519(10) 0.1026(7) 0.023(4) Uiso 0.583(17) 1 d PD B 1
C2B C 0.6321(8) 0.3784(10) 0.1070(9) 0.039(5) Uiso 0.583(17) 1 d PD B 1
H2B H 0.5820 0.3528 0.1107 0.047 Uiso 0.583(17) 1 calc PR B 1
C3B C 0.6891(8) 0.3449(11) 0.1058(9) 0.037(5) Uiso 0.583(17) 1 d PD B 1
H3B H 0.6786 0.2943 0.1063 0.044 Uiso 0.583(17) 1 calc PR B 1
C4B C 0.7626(8) 0.3841(10) 0.1037(8) 0.034(5) Uiso 0.583(17) 1 d PD B 1
H4B H 0.8032 0.3617 0.1049 0.041 Uiso 0.583(17) 1 calc PR B 1
C5B C 0.7745(8) 0.4548(11) 0.1001(9) 0.039(5) Uiso 0.583(17) 1 d PD B 1
C6B C 0.9153(8) 0.4882(10) 0.1002(7) 0.041(5) Uiso 0.583(17) 1 d PD B 1
H6B H 0.9260 0.4428 0.1021 0.049 Uiso 0.583(17) 1 calc PR B 1
C7B C 0.9648(8) 0.5516(9) 0.0976(7) 0.032(4) Uiso 0.583(17) 1 d PD B 1
H7B H 1.0177 0.5591 0.0969 0.039 Uiso 0.583(17) 1 calc PR B 1
C8B C 0.9253(8) 0.6036(9) 0.0962(8) 0.038(4) Uiso 0.583(17) 1 d PD B 1
H8B H 0.9471 0.6532 0.0948 0.045 Uiso 0.583(17) 1 calc PR B 1
C9B C 0.5233(7) 0.4745(9) 0.1066(7) 0.029(4) Uiso 0.583(17) 1 d PD B 1
H9B H 0.4919 0.4265 0.1007 0.035 Uiso 0.583(17) 1 calc PR B 1
C10B C 0.4998(8) 0.5355(10) 0.1164(8) 0.039(5) Uiso 0.583(17) 1 d PD B 1
H10B H 0.4497 0.5391 0.1198 0.047 Uiso 0.583(17) 1 calc PR B 1
C11B C 0.5643(7) 0.5919(9) 0.1203(7) 0.033(4) Uiso 0.583(17) 1 d PD B 1
H11B H 0.5645 0.6415 0.1260 0.040 Uiso 0.583(17) 1 calc PR B 1
N1E N 0.7249(7) 0.5109(7) 0.0967(9) 0.025(5) Uiso 0.417(17) 1 d PD B 2
N2E N 0.8478(7) 0.5999(10) 0.0862(8) 0.019(4) Uiso 0.417(17) 1 d PD B 2
N3E N 0.8496(8) 0.5316(11) 0.0933(9) 0.028(5) Uiso 0.417(17) 1 d PD B 2
N4E N 0.6340(8) 0.5913(10) 0.1063(8) 0.031(5) Uiso 0.417(17) 1 d PD B 2
N5E N 0.6027(7) 0.5168(10) 0.1004(7) 0.020(5) Uiso 0.417(17) 1 d PD B 2
C1E C 0.6549(8) 0.4753(12) 0.0979(11) 0.025(6) Uiso 0.417(17) 1 d PD B 2
C2E C 0.6379(10) 0.4009(12) 0.0997(11) 0.025(6) Uiso 0.417(17) 1 d PD B 2
H2E H 0.5873 0.3735 0.0988 0.030 Uiso 0.417(17) 1 calc PR B 2
C3E C 0.6967(10) 0.3688(13) 0.1029(14) 0.042(8) Uiso 0.417(17) 1 d PD B 2
H3E H 0.6872 0.3193 0.1077 0.050 Uiso 0.417(17) 1 calc PR B 2
C4E C 0.7704(10) 0.4082(12) 0.0990(11) 0.031(7) Uiso 0.417(17) 1 d PD B 2
H4E H 0.8105 0.3852 0.0966 0.038 Uiso 0.417(17) 1 calc PR B 2
C5E C 0.7823(8) 0.4799(12) 0.0990(10) 0.017(5) Uiso 0.417(17) 1 d PD B 2
C6E C 0.9239(9) 0.5262(12) 0.0965(10) 0.032(6) Uiso 0.417(17) 1 d PD B 2
H6E H 0.9411 0.4847 0.1023 0.039 Uiso 0.417(17) 1 calc PR B 2
C7E C 0.9666(10) 0.5914(12) 0.0897(10) 0.039(6) Uiso 0.417(17) 1 d PD B 2
H7E H 1.0197 0.6037 0.0889 0.047 Uiso 0.417(17) 1 calc PR B 2
C8E C 0.9202(10) 0.6374(11) 0.0839(10) 0.037(6) Uiso 0.417(17) 1 d PD B 2
H8E H 0.9362 0.6868 0.0792 0.044 Uiso 0.417(17) 1 calc PR B 2
C9E C 0.5282(8) 0.5028(11) 0.1025(9) 0.024(5) Uiso 0.417(17) 1 d PD B 2
H9E H 0.4947 0.4560 0.0983 0.029 Uiso 0.417(17) 1 calc PR B 2
C10E C 0.5080(10) 0.5657(12) 0.1114(10) 0.038(6) Uiso 0.417(17) 1 d PD B 2
H10E H 0.4591 0.5724 0.1156 0.046 Uiso 0.417(17) 1 calc PR B 2
C11E C 0.5757(10) 0.6191(11) 0.1129(9) 0.027(5) Uiso 0.417(17) 1 d PD B 2
H11E H 0.5792 0.6695 0.1181 0.032 Uiso 0.417(17) 1 calc PR B 2
N6B N 0.7560(3) 0.7141(3) 0.0890(3) 0.0220(15) Uani 1 1 d . B .
N7B N 0.7850(4) 0.6642(3) 0.1887(3) 0.0232(15) Uani 1 1 d U B .
N8B N 0.7967(3) 0.7374(3) 0.1933(3) 0.0223(15) Uani 1 1 d U . .
N9B N 0.7141(4) 0.6070(3) 0.0010(3) 0.0283(16) Uani 1 1 d U B .
N10B N 0.7178(4) 0.6734(3) -0.0155(3) 0.0253(16) Uani 1 1 d U . .
N11B N 0.8731(4) -0.0395(4) 0.2642(4) 0.043(2) Uani 1 1 d . . .
N12B N 1.0924(5) 0.0247(4) 0.2513(4) 0.050(2) Uani 1 1 d . . .
N13B N 0.8332(5) 0.4852(4) 0.2542(4) 0.045(2) Uani 1 1 d . . .
N14B N 1.0567(5) 0.5456(5) 0.2410(4) 0.063(3) Uani 1 1 d . . .
N15B N 0.5581(4) 0.0188(4) 0.3267(4) 0.041(2) Uani 1 1 d . . .
N16B N 0.3543(4) -0.0379(3) 0.3892(4) 0.0377(19) Uani 1 1 d . . .
N17B N 0.5669(4) 0.5573(4) 0.4314(3) 0.042(2) Uani 1 1 d . . .
N18B N 0.3411(5) 0.4977(4) 0.4342(4) 0.045(2) Uani 1 1 d . . .
N1C N 0.7236(3) 0.8440(3) 0.4309(3) 0.0142(13) Uiso 1 1 d . . .
N2C N 0.8431(3) 0.9305(3) 0.4206(3) 0.0129(13) Uiso 1 1 d . . .
N3C N 0.8475(3) 0.8606(3) 0.4256(3) 0.0136(13) Uiso 1 1 d . . .
N4C N 0.6342(3) 0.9202(3) 0.4393(3) 0.0187(14) Uani 1 1 d U . .
N5C N 0.6023(4) 0.8469(3) 0.4328(3) 0.0227(15) Uani 1 1 d U . .
N6C N 0.7565(4) 1.0397(3) 0.4260(3) 0.0233(15) Uani 1 1 d . . .
N7C N 0.7750(3) 0.9788(3) 0.5166(3) 0.0179(14) Uani 1 1 d U . .
N8C N 0.7910(4) 1.0544(3) 0.5299(3) 0.0240(16) Uani 1 1 d U . .
N9C N 0.7163(4) 0.9379(3) 0.3391(3) 0.0274(16) Uani 1 1 d U . .
N10C N 0.7207(4) 1.0053(3) 0.3222(3) 0.0261(16) Uani 1 1 d U . .
N11C N 0.1289(6) 0.3818(6) 0.0680(5) 0.080(4) Uani 1 1 d . . .
N12C N -0.0912(6) 0.3140(7) 0.0796(5) 0.085(4) Uani 1 1 d . . .
N13C N 0.1707(6) -0.1443(7) 0.0794(5) 0.078(3) Uani 1 1 d . . .
N14C N -0.0558(7) -0.2054(8) 0.0888(6) 0.090(4) Uani 1 1 d . . .
N15C N 0.5566(5) 0.6770(5) -0.0035(4) 0.061(3) Uani 1 1 d . . .
N16C N 0.3536(5) 0.6217(5) 0.0562(4) 0.054(2) Uani 1 1 d . . .
N17C N 0.5619(5) 1.2157(5) 0.1040(4) 0.055(2) Uani 1 1 d . . .
N18C N 0.3341(6) 1.1525(5) 0.1032(4) 0.064(3) Uani 1 1 d . . .
C1A C 0.3518(4) 0.8792(4) 0.2317(4) 0.0227(19) Uani 1 1 d . A .
C2A C 0.3697(5) 0.9520(4) 0.2296(4) 0.032(2) Uani 1 1 d . . .
H2A H 0.4200 0.9783 0.2277 0.038 Uiso 1 1 calc R A .
C3A C 0.3110(5) 0.9855(4) 0.2304(4) 0.034(2) Uani 1 1 d . A .
H3A H 0.3213 1.0359 0.2290 0.041 Uiso 1 1 calc R . .
C4A C 0.2384(4) 0.9471(4) 0.2332(4) 0.028(2) Uani 1 1 d . . .
H4A H 0.1979 0.9697 0.2341 0.034 Uiso 1 1 calc R A .
C5A C 0.2269(4) 0.8740(4) 0.2346(4) 0.0254(19) Uani 1 1 d . A .
C6A C 0.0849(5) 0.8365(5) 0.2364(4) 0.042(2) Uani 1 1 d . A .
H6A H 0.0723 0.8810 0.2337 0.051 Uiso 1 1 calc R . .
C7A C 0.0357(6) 0.7733(6) 0.2386(5) 0.065(3) Uani 1 1 d . . .
H7A H -0.0174 0.7640 0.2394 0.078 Uiso 1 1 calc R A .
C8A C 0.0803(5) 0.7245(6) 0.2396(5) 0.053(3) Uani 1 1 d . A .
H8A H 0.0603 0.6743 0.2398 0.064 Uiso 1 1 calc R . .
C9A C 0.4785(5) 0.8532(5) 0.2271(4) 0.036(2) Uani 1 1 d . A .
H9A H 0.5114 0.9004 0.2318 0.043 Uiso 1 1 calc R . .
C10A C 0.4984(5) 0.7895(5) 0.2172(4) 0.042(2) Uani 1 1 d . . .
H10A H 0.5476 0.7831 0.2135 0.050 Uiso 1 1 calc R A .
C11A C 0.4318(5) 0.7356(5) 0.2138(4) 0.032(2) Uani 1 1 d . A .
H11A H 0.4288 0.6853 0.2072 0.038 Uiso 1 1 calc R . .
C23A C 0.0689(4) 0.5924(4) 0.4089(4) 0.0209(18) Uani 1 1 d U . .
C24A C -0.0069(4) 0.5709(4) 0.4117(3) 0.0168(17) Uani 1 1 d U . .
C25A C 0.1032(5) 0.6645(4) 0.4011(4) 0.0256(19) Uani 1 1 d U . .
C26A C -0.0504(4) 0.6224(4) 0.4132(4) 0.027(2) Uani 1 1 d U . .
C27A C 0.0902(5) 0.2930(4) 0.4158(4) 0.0258(19) Uani 1 1 d U . .
C28A C 0.0158(4) 0.2728(4) 0.4213(3) 0.0192(17) Uiso 1 1 d U . .
C29A C 0.1364(5) 0.2424(4) 0.4143(4) 0.031(2) Uani 1 1 d U . .
C30A C -0.0230(5) 0.1994(4) 0.4265(4) 0.036(2) Uani 1 1 d U . .
C31A C 0.5090(5) 0.5629(4) 0.2876(4) 0.029(2) Uani 1 1 d . . .
C32A C 0.5830(5) 0.5828(4) 0.2786(4) 0.031(2) Uani 1 1 d . . .
C33A C 0.4725(5) 0.6157(5) 0.3114(4) 0.034(2) Uani 1 1 d . . .
C34A C 0.6215(5) 0.6559(4) 0.2771(4) 0.032(2) Uani 1 1 d . . .
C35A C 0.5165(5) 0.2559(4) 0.2469(3) 0.026(2) Uani 1 1 d . . .
C36A C 0.5938(5) 0.2777(4) 0.2510(4) 0.028(2) Uani 1 1 d . . .
C37A C 0.4770(5) 0.1809(5) 0.2396(4) 0.033(2) Uani 1 1 d . . .
C38A C 0.6382(5) 0.2255(4) 0.2445(4) 0.032(2) Uani 1 1 d . . .
C12B C 0.7400(4) 0.7333(4) 0.0334(4) 0.0218(18) Uani 1 1 d . B .
C13B C 0.7438(5) 0.8033(4) 0.0254(4) 0.030(2) Uani 1 1 d . . .
H13B H 0.7318 0.8154 -0.0148 0.036 Uiso 1 1 calc R B .
C14B C 0.7659(5) 0.8557(4) 0.0791(4) 0.034(2) Uani 1 1 d . B .
H14B H 0.7688 0.9049 0.0757 0.041 Uiso 1 1 calc R . .
C15B C 0.7838(4) 0.8371(4) 0.1377(4) 0.0264(19) Uani 1 1 d . . .
H15B H 0.7986 0.8724 0.1747 0.032 Uiso 1 1 calc R B .
C16B C 0.7793(4) 0.7659(4) 0.1394(4) 0.0200(18) Uani 1 1 d . B .
C17B C 0.8305(4) 0.7715(4) 0.2516(4) 0.030(2) Uani 1 1 d . B .
H17B H 0.8439 0.8221 0.2663 0.036 Uiso 1 1 calc R . .
C18B C 0.8415(5) 0.7187(5) 0.2848(4) 0.038(2) Uani 1 1 d . . .
H18B H 0.8647 0.7252 0.3269 0.046 Uiso 1 1 calc R B .
C19B C 0.8120(5) 0.6535(5) 0.2445(4) 0.035(2) Uani 1 1 d . B .
H19B H 0.8113 0.6073 0.2555 0.043 Uiso 1 1 calc R . .
C20B C 0.6945(5) 0.6682(5) -0.0776(4) 0.033(2) Uani 1 1 d . B .
H20B H 0.6923 0.7074 -0.0993 0.040 Uiso 1 1 calc R . .
C21B C 0.6751(5) 0.5985(5) -0.1027(4) 0.037(2) Uani 1 1 d . . .
H21B H 0.6558 0.5782 -0.1452 0.044 Uiso 1 1 calc R B .
C22B C 0.6892(5) 0.5606(4) -0.0527(4) 0.032(2) Uani 1 1 d . B .
H22B H 0.6820 0.5097 -0.0569 0.038 Uiso 1 1 calc R . .
C23B C 0.9342(5) 0.0923(4) 0.2543(4) 0.027(2) Uani 1 1 d U . .
C24B C 1.0088(5) 0.1140(4) 0.2530(4) 0.029(2) Uani 1 1 d U . .
C25B C 0.8974(5) 0.0175(5) 0.2587(4) 0.033(2) Uani 1 1 d U . .
C26B C 1.0559(5) 0.0649(5) 0.2511(4) 0.030(2) Uani 1 1 d U . .
C27B C 0.9128(5) 0.3926(4) 0.2528(4) 0.028(2) Uani 1 1 d U . .
C28B C 0.9877(5) 0.4129(4) 0.2477(4) 0.037(2) Uani 1 1 d U . .
C29B C 0.8688(5) 0.4441(4) 0.2543(4) 0.039(2) Uani 1 1 d U . .
C30B C 1.0260(5) 0.4864(5) 0.2449(5) 0.044(3) Uani 1 1 d U . .
C31B C 0.4969(5) 0.1159(4) 0.3775(4) 0.0258(19) Uani 1 1 d . . .
C32B C 0.4239(5) 0.0959(4) 0.3896(4) 0.0234(19) Uani 1 1 d . . .
C33B C 0.5318(5) 0.0616(4) 0.3507(4) 0.030(2) Uani 1 1 d . . .
C34B C 0.3839(5) 0.0214(4) 0.3886(4) 0.0268(19) Uani 1 1 d . . .
C35B C 0.4952(5) 0.4227(4) 0.4227(4) 0.0253(19) Uani 1 1 d . . .
C36B C 0.4189(5) 0.4034(4) 0.4201(4) 0.0252(19) Uani 1 1 d . . .
C37B C 0.5370(5) 0.4964(4) 0.4270(4) 0.030(2) Uani 1 1 d . . .
C38B C 0.3746(5) 0.4543(4) 0.4265(4) 0.031(2) Uani 1 1 d . . .
C1C C 0.6532(4) 0.8046(4) 0.4317(3) 0.0165(17) Uani 1 1 d . . .
C2C C 0.6367(4) 0.7306(4) 0.4343(3) 0.0215(18) Uiso 1 1 d . . .
H2C H 0.5868 0.7035 0.4368 0.026 Uiso 1 1 calc R . .
C3C C 0.6966(4) 0.6982(4) 0.4330(4) 0.0227(18) Uani 1 1 d . . .
H3C H 0.6871 0.6477 0.4334 0.027 Uiso 1 1 calc R . .
C4C C 0.7696(4) 0.7383(4) 0.4312(3) 0.0191(17) Uiso 1 1 d . . .
H4C H 0.8109 0.7168 0.4316 0.023 Uiso 1 1 calc R . .
C5C C 0.7796(4) 0.8114(3) 0.4287(3) 0.0163(17) Uani 1 1 d . . .
C6C C 0.9200(4) 0.8552(4) 0.4291(4) 0.0242(19) Uani 1 1 d . . .
H6C H 0.9363 0.8129 0.4337 0.029 Uiso 1 1 calc R . .
C7C C 0.9649(5) 0.9213(4) 0.4249(3) 0.0227(18) Uiso 1 1 d . . .
H7C H 1.0182 0.9349 0.4255 0.027 Uiso 1 1 calc R . .
C8C C 0.9136(4) 0.9654(4) 0.4195(3) 0.0156(16) Uiso 1 1 d . . .
H8C H 0.9289 1.0151 0.4155 0.019 Uiso 1 1 calc R . .
C9C C 0.5284(4) 0.8333(4) 0.4382(4) 0.0263(19) Uani 1 1 d U . .
H9C H 0.4950 0.7868 0.4365 0.032 Uiso 1 1 calc R . .
C10C C 0.5094(4) 0.8975(4) 0.4467(4) 0.031(2) Uani 1 1 d U . .
H10C H 0.4609 0.9052 0.4508 0.037 Uiso 1 1 calc R . .
C11C C 0.5778(4) 0.9496(4) 0.4480(4) 0.027(2) Uani 1 1 d U . .
H11C H 0.5827 1.0002 0.4545 0.033 Uiso 1 1 calc R . .
C12C C 0.7412(5) 1.0636(4) 0.3721(4) 0.031(2) Uani 1 1 d . . .
C13C C 0.7471(5) 1.1356(4) 0.3685(4) 0.030(2) Uani 1 1 d . . .
H13C H 0.7376 1.1512 0.3294 0.037 Uiso 1 1 calc R . .
C14C C 0.7671(5) 1.1838(4) 0.4238(4) 0.032(2) Uani 1 1 d . . .
H14C H 0.7700 1.2335 0.4232 0.039 Uiso 1 1 calc R . .
C15C C 0.7832(4) 1.1612(4) 0.4805(4) 0.0240(19) Uani 1 1 d . . .
H15C H 0.7982 1.1944 0.5188 0.029 Uiso 1 1 calc R . .
C16C C 0.7765(4) 1.0883(4) 0.4788(4) 0.0241(19) Uani 1 1 d . . .
C17C C 0.8256(4) 1.0813(4) 0.5889(3) 0.0200(18) Uani 1 1 d . . .
H17C H 0.8425 1.1310 0.6069 0.024 Uiso 1 1 calc R . .
C18C C 0.8319(4) 1.0246(4) 0.6178(3) 0.0193(17) Uani 1 1 d . . .
H18C H 0.8527 1.0260 0.6599 0.023 Uiso 1 1 calc R . .
C19C C 0.8001(4) 0.9619(4) 0.5709(3) 0.0191(17) Uani 1 1 d . . .
H19C H 0.7972 0.9138 0.5778 0.023 Uiso 1 1 calc R . .
C20C C 0.6993(5) 1.0008(5) 0.2598(4) 0.032(2) Uani 1 1 d . . .
H20C H 0.6973 1.0400 0.2379 0.039 Uiso 1 1 calc R . .
C21C C 0.6813(5) 0.9301(5) 0.2350(4) 0.037(2) Uani 1 1 d . . .
H21C H 0.6649 0.9098 0.1920 0.044 Uiso 1 1 calc R . .
C22C C 0.6916(5) 0.8915(5) 0.2854(4) 0.032(2) Uani 1 1 d . . .
H22C H 0.6822 0.8404 0.2815 0.038 Uiso 1 1 calc R . .
C23C C 0.0678(6) 0.2490(7) 0.0792(4) 0.054(3) Uani 1 1 d . . .
C24C C -0.0077(7) 0.2253(7) 0.0798(4) 0.062(3) Uani 1 1 d . . .
C25C C 0.1025(7) 0.3229(10) 0.0734(5) 0.071(4) Uani 1 1 d . . .
C26C C -0.0544(7) 0.2766(8) 0.0781(5) 0.068(4) Uani 1 1 d . . .
C27C C 0.0872(6) -0.0536(7) 0.0808(5) 0.061(3) Uani 1 1 d . . .
C28C C 0.0134(7) -0.0754(8) 0.0851(5) 0.071(4) Uani 1 1 d . . .
C29C C 0.1360(6) -0.1029(8) 0.0792(5) 0.067(4) Uani 1 1 d . . .
C30C C -0.0253(7) -0.1496(9) 0.0871(6) 0.070(4) Uani 1 1 d . . .
C31C C 0.4932(5) 0.7743(5) 0.0421(4) 0.036(2) Uani 1 1 d . . .
C32C C 0.4202(5) 0.7544(5) 0.0525(4) 0.035(2) Uani 1 1 d . . .
C33C C 0.5307(6) 0.7204(6) 0.0179(5) 0.046(3) Uani 1 1 d . . .
C34C C 0.3826(5) 0.6811(6) 0.0541(4) 0.040(2) Uani 1 1 d . . .
C35C C 0.4902(6) 1.0815(5) 0.0901(4) 0.045(3) Uani 1 1 d . . .
C36C C 0.4142(6) 1.0604(5) 0.0866(4) 0.043(3) Uani 1 1 d . . .
C37C C 0.5315(6) 1.1555(6) 0.0974(4) 0.047(3) Uani 1 1 d . . .
C38C C 0.3694(6) 1.1125(6) 0.0946(4) 0.050(3) Uani 1 1 d . . .
O1S O 0.2663(5) 0.3109(4) 0.2082(4) 0.088(3) Uani 1 1 d . . .
O2S O 0.2370(4) 0.3176(4) 0.2997(3) 0.063(2) Uani 1 1 d . . .
O3S O 0.7756(4) 0.3581(4) 0.3741(3) 0.067(2) Uani 1 1 d . . .
O4S O 0.7332(5) 0.3557(4) 0.4629(4) 0.081(3) Uani 1 1 d . . .
O5S O 0.7679(5) 0.0252(4) 0.0383(4) 0.065(2) Uani 1 1 d . . .
O6S O 0.7399(5) 0.0288(4) 0.1310(3) 0.077(3) Uani 1 1 d . . .
N1S N 0.2530(4) 0.2856(4) 0.2534(4) 0.0393(19) Uani 1 1 d . . .
N2S N 0.7530(5) 0.3860(4) 0.4190(4) 0.045(2) Uani 1 1 d . . .
N3S N 0.7523(5) 0.0561(4) 0.0853(4) 0.044(2) Uani 1 1 d . . .
C1S C 0.2560(6) 0.2088(5) 0.2538(5) 0.053(3) Uani 1 1 d . . .
H1S1 H 0.2065 0.1762 0.2368 0.079 Uiso 1 1 calc R . .
H1S2 H 0.2694 0.2019 0.2971 0.079 Uiso 1 1 calc R . .
H1S3 H 0.2941 0.1981 0.2277 0.079 Uiso 1 1 calc R . .
C2S C 0.7505(6) 0.4620(5) 0.4230(5) 0.059(3) Uani 1 1 d . . .
H2S1 H 0.7432 0.4737 0.3805 0.088 Uiso 1 1 calc R . .
H2S2 H 0.7982 0.4935 0.4456 0.088 Uiso 1 1 calc R . .
H2S3 H 0.7086 0.4696 0.4457 0.088 Uiso 1 1 calc R . .
C3S C 0.7473(6) 0.1326(5) 0.0883(5) 0.063(3) Uani 1 1 d . . .
H3S1 H 0.7191 0.1445 0.1229 0.095 Uiso 1 1 calc R . .
H3S2 H 0.7212 0.1382 0.0485 0.095 Uiso 1 1 calc R . .
H3S3 H 0.7983 0.1651 0.0956 0.095 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2A Ni1A S1A 93.02(9) . . ?
S2A Ni1A S4A 86.79(9) . . ?
S1A Ni1A S4A 178.38(10) . . ?
S2A Ni1A S3A 176.83(10) . . ?
S1A Ni1A S3A 87.22(9) . . ?
S4A Ni1A S3A 93.06(9) . . ?
S3B Ni1B S4B 93.07(10) . . ?
S3B Ni1B S2B 177.15(11) . . ?
S4B Ni1B S2B 86.50(10) . . ?
S3B Ni1B S1B 87.60(10) . . ?
S4B Ni1B S1B 178.09(11) . . ?
S2B Ni1B S1B 92.91(10) . . ?
S2C Ni1C S3C 176.37(13) . . ?
S2C Ni1C S1C 92.97(14) . . ?
S3C Ni1C S1C 87.80(14) . . ?
S2C Ni1C S4C 86.67(14) . . ?
S3C Ni1C S4C 92.67(15) . . ?
S1C Ni1C S4C 178.26(13) . . ?
S8A Ni2A S7A 92.62(10) . . ?
S8A Ni2A S6A 86.95(10) . . ?
S7A Ni2A S6A 173.57(11) . . ?
S8A Ni2A S5A 170.75(10) . . ?
S7A Ni2A S5A 87.99(10) . . ?
S6A Ni2A S5A 93.46(10) . . ?
S8B Ni2B S5B 170.58(10) . . ?
S8B Ni2B S7B 92.84(10) . . ?
S5B Ni2B S7B 87.75(10) . . ?
S8B Ni2B S6B 86.79(9) . . ?
S5B Ni2B S6B 93.49(9) . . ?
S7B Ni2B S6B 174.66(10) . . ?
S8C Ni2C S5C 171.01(11) . . ?
S8C Ni2C S7C 93.06(12) . . ?
S5C Ni2C S7C 87.78(11) . . ?
S8C Ni2C S6C 86.44(11) . . ?
S5C Ni2C S6C 93.78(11) . . ?
S7C Ni2C S6C 173.14(11) . . ?
N7D Fe1A N6D 82.0(8) . . ?
N7D Fe1A N9A 157.9(7) . . ?
N6D Fe1A N9A 76.6(6) . . ?
N7D Fe1A N1A 102.5(7) . . ?
N6D Fe1A N1A 173.3(10) . . ?
N9A Fe1A N1A 99.3(4) . . ?
N7D Fe1A N2A 85.2(4) . . ?
N6D Fe1A N2A 109.5(13) . . ?
N9A Fe1A N2A 96.7(5) . . ?
N1A Fe1A N2A 76.0(2) . . ?
N7D Fe1A N6A 82.6(7) . . ?
N6D Fe1A N6A 2.3(19) . . ?
N9A Fe1A N6A 75.8(4) . . ?
N1A Fe1A N6A 174.2(5) . . ?
N2A Fe1A N6A 107.4(7) . . ?
N7D Fe1A N4A 95.9(4) . . ?
N6D Fe1A N4A 99.1(13) . . ?
N9A Fe1A N4A 92.8(5) . . ?
N1A Fe1A N4A 75.7(2) . . ?
N2A Fe1A N4A 151.3(2) . . ?
N6A Fe1A N4A 101.2(7) . . ?
N7D Fe1A N9D 158.2(8) . . ?
N6D Fe1A N9D 76.2(6) . . ?
N9A Fe1A N9D 4.6(10) . . ?
N1A Fe1A N9D 99.2(5) . . ?
N2A Fe1A N9D 101.2(7) . . ?
N6A Fe1A N9D 75.6(5) . . ?
N4A Fe1A N9D 88.4(7) . . ?
N7D Fe1A N7A 9.6(5) . . ?
N6D Fe1A N7A 72.4(6) . . ?
N9A Fe1A N7A 148.6(5) . . ?
N1A Fe1A N7A 112.1(4) . . ?
N2A Fe1A N7A 89.1(4) . . ?
N6A Fe1A N7A 73.0(5) . . ?
N4A Fe1A N7A 96.7(4) . . ?
N9D Fe1A N7A 148.6(6) . . ?
N1E Fe1B N2E 83.0(6) . . ?
N1E Fe1B N4E 83.0(7) . . ?
N2E Fe1B N4E 166.0(8) . . ?
N1E Fe1B N6B 173.5(6) . . ?
N2E Fe1B N6B 100.6(6) . . ?
N4E Fe1B N6B 93.3(6) . . ?
N1E Fe1B N9B 98.6(6) . . ?
N2E Fe1B N9B 94.0(5) . . ?
N4E Fe1B N9B 87.3(6) . . ?
N6B Fe1B N9B 75.9(2) . . ?
N1E Fe1B N7B 109.7(6) . . ?
N2E Fe1B N7B 88.8(5) . . ?
N4E Fe1B N7B 96.6(5) . . ?
N6B Fe1B N7B 75.9(2) . . ?
N9B Fe1B N7B 151.7(2) . . ?
N1E Fe1B N4B 71.1(6) . . ?
N2E Fe1B N4B 153.8(7) . . ?
N4E Fe1B N4B 12.8(5) . . ?
N6B Fe1B N4B 105.6(4) . . ?
N9B Fe1B N4B 93.9(4) . . ?
N7B Fe1B N4B 95.9(4) . . ?
N1E Fe1B N2B 69.3(5) . . ?
N2E Fe1B N2B 15.2(4) . . ?
N4E Fe1B N2B 151.7(8) . . ?
N6B Fe1B N2B 114.8(4) . . ?
N9B Fe1B N2B 102.1(4) . . ?
N7B Fe1B N2B 87.6(4) . . ?
N4B Fe1B N2B 139.0(6) . . ?
N1E Fe1B N1B 3.7(9) . . ?
N2E Fe1B N1B 84.1(6) . . ?
N4E Fe1B N1B 81.9(6) . . ?
N6B Fe1B N1B 174.9(3) . . ?
N9B Fe1B N1B 102.1(4) . . ?
N7B Fe1B N1B 106.2(4) . . ?
N4B Fe1B N1B 69.8(5) . . ?
N2B Fe1B N1B 70.0(5) . . ?
N6C Fe1C N1C 178.6(3) . . ?
N6C Fe1C N9C 81.6(3) . . ?
N1C Fe1C N9C 99.2(3) . . ?
N6C Fe1C N7C 80.9(3) . . ?
N1C Fe1C N7C 98.4(2) . . ?
N9C Fe1C N7C 162.3(3) . . ?
N6C Fe1C N4C 98.4(3) . . ?
N1C Fe1C N4C 80.4(2) . . ?
N9C Fe1C N4C 91.0(3) . . ?
N7C Fe1C N4C 93.7(2) . . ?
N6C Fe1C N2C 101.1(3) . . ?
N1C Fe1C N2C 80.1(2) . . ?
N9C Fe1C N2C 94.2(3) . . ?
N7C Fe1C N2C 87.1(2) . . ?
N4C Fe1C N2C 160.4(2) . . ?
C23A S1A Ni1A 102.7(3) . . ?
C24A S2A Ni1A 103.0(3) . . ?
C27A S3A Ni1A 102.9(3) . . ?
C28A S4A Ni1A 102.4(3) . . ?
C31A S5A Ni2A 102.1(3) . . ?
C32A S6A Ni2A 102.6(3) . . ?
C35A S7A Ni2A 103.0(3) . . ?
C36A S8A Ni2A 103.5(3) . . ?
C23B S1B Ni1B 102.8(3) . . ?
C24B S2B Ni1B 102.5(3) . . ?
C27B S3B Ni1B 103.2(3) . . ?
C28B S4B Ni1B 102.0(3) . . ?
C31B S5B Ni2B 102.1(3) . . ?
C32B S6B Ni2B 102.0(3) . . ?
C35B S7B Ni2B 102.8(3) . . ?
C36B S8B Ni2B 103.4(3) . . ?
C23C S1C Ni1C 103.1(4) . . ?
C24C S2C Ni1C 102.8(4) . . ?
C27C S3C Ni1C 102.2(4) . . ?
C28C S4C Ni1C 104.0(5) . . ?
C31C S5C Ni2C 101.6(3) . . ?
C32C S6C Ni2C 102.1(3) . . ?
C35C S7C Ni2C 102.7(4) . . ?
C36C S8C Ni2C 102.8(4) . . ?
C5A N1A C1A 119.2(7) . . ?
C5A N1A Fe1A 121.1(5) . . ?
C1A N1A Fe1A 119.6(5) . . ?
C8A N2A N3A 102.4(8) . . ?
C8A N2A Fe1A 143.6(7) . . ?
N3A N2A Fe1A 113.7(5) . . ?
C6A N3A N2A 111.0(7) . . ?
C6A N3A C5A 132.5(7) . . ?
N2A N3A C5A 116.4(7) . . ?
C11A N4A N5A 103.8(6) . . ?
C11A N4A Fe1A 141.4(6) . . ?
N5A N4A Fe1A 114.0(5) . . ?
C9A N5A N4A 111.8(6) . . ?
C9A N5A C1A 131.7(7) . . ?
N4A N5A C1A 116.2(6) . . ?
C12A N6A C16A 118.1(14) . . ?
C12A N6A Fe1A 118.4(8) . . ?
C16A N6A Fe1A 123.4(11) . . ?
C19A N7A N8A 103.5(13) . . ?
C19A N7A Fe1A 142.2(13) . . ?
N8A N7A Fe1A 113.1(7) . . ?
C17A N8A N7A 112.2(12) . . ?
C17A N8A C16A 128.2(14) . . ?
N7A N8A C16A 119.6(11) . . ?
C22A N9A N10A 103.4(10) . . ?
C22A N9A Fe1A 139.6(10) . . ?
N10A N9A Fe1A 116.3(8) . . ?
C20A N10A N9A 112.0(10) . . ?
C20A N10A C12A 132.2(11) . . ?
N9A N10A C12A 115.6(9) . . ?
N6A C12A C13A 124.5(12) . . ?
N6A C12A N10A 113.7(10) . . ?
C13A C12A N10A 121.8(11) . . ?
C12A C13A C14A 116.1(14) . . ?
C15A C14A C13A 120.2(13) . . ?
C16A C15A C14A 118.0(12) . . ?
N6A C16A C15A 123.1(14) . . ?
N6A C16A N8A 110.2(14) . . ?
C15A C16A N8A 126.6(12) . . ?
C18A C17A N8A 105.6(14) . . ?
C17A C18A C19A 108.0(12) . . ?
N7A C19A C18A 110.6(14) . . ?
C21A C20A N10A 108.7(13) . . ?
C20A C21A C22A 105.1(10) . . ?
N9A C22A C21A 110.6(11) . . ?
C12D N6D C16D 120.1(18) . . ?
C12D N6D Fe1A 123.4(13) . . ?
C16D N6D Fe1A 116.4(14) . . ?
C19D N7D N8D 105.2(16) . . ?
C19D N7D Fe1A 142.4(17) . . ?
N8D N7D Fe1A 112.4(10) . . ?
C17D N8D N7D 112.0(15) . . ?
C17D N8D C16D 130.5(18) . . ?
N7D N8D C16D 117.6(13) . . ?
C22D N9D N10D 104.4(14) . . ?
C22D N9D Fe1A 145.2(14) . . ?
N10D N9D Fe1A 110.3(11) . . ?
C20D N10D N9D 110.3(14) . . ?
C20D N10D C12D 133.8(18) . . ?
N9D N10D C12D 115.7(15) . . ?
N6D C12D C13D 123.3(17) . . ?
N6D C12D N10D 114.3(16) . . ?
C13D C12D N10D 122.4(17) . . ?
C12D C13D C14D 114.9(17) . . ?
C15D C14D C13D 123.1(17) . . ?
C16D C15D C14D 116.7(16) . . ?
C15D C16D N6D 121.9(18) . . ?
C15D C16D N8D 126.5(16) . . ?
N6D C16D N8D 111.6(17) . . ?
C18D C17D N8D 105.5(17) . . ?
C17D C18D C19D 108.7(14) . . ?
N7D C19D C18D 108.5(16) . . ?
N10D C20D C21D 110.3(17) . . ?
C20D C21D C22D 104.2(16) . . ?
N9D C22D C21D 110.3(15) . . ?
C1B N1B C5B 117.3(16) . . ?
C1B N1B Fe1B 120.5(11) . . ?
C5B N1B Fe1B 121.6(11) . . ?
N3B N2B C8B 104.7(12) . . ?
N3B N2B Fe1B 117.2(8) . . ?
C8B N2B Fe1B 138.1(12) . . ?
N2B N3B C6B 111.7(12) . . ?
N2B N3B C5B 120.7(12) . . ?
C6B N3B C5B 127.6(15) . . ?
C11B N4B N5B 102.9(11) . . ?
C11B N4B Fe1B 138.5(12) . . ?
N5B N4B Fe1B 116.9(8) . . ?
C9B N5B N4B 111.5(12) . . ?
C9B N5B C1B 131.7(15) . . ?
N4B N5B C1B 116.8(11) . . ?
N1B C1B N5B 113.6(16) . . ?
N1B C1B C2B 122.9(13) . . ?
N5B C1B C2B 122.8(12) . . ?
C3B C2B C1B 117.3(15) . . ?
C2B C3B C4B 120.4(18) . . ?
C5B C4B C3B 117.8(14) . . ?
C4B C5B N1B 123.6(14) . . ?
C4B C5B N3B 125.9(13) . . ?
N1B C5B N3B 110.1(16) . . ?
C7B C6B N3B 105.4(15) . . ?
C6B C7B C8B 108.0(13) . . ?
N2B C8B C7B 110.2(15) . . ?
N5B C9B C10B 108.3(15) . . ?
C9B C10B C11B 105.4(13) . . ?
N4B C11B C10B 111.9(15) . . ?
C1E N1E C5E 122.9(16) . . ?
C1E N1E Fe1B 117.6(12) . . ?
C5E N1E Fe1B 119.4(12) . . ?
N3E N2E C8E 107.0(14) . . ?
N3E N2E Fe1B 107.4(10) . . ?
C8E N2E Fe1B 144.6(15) . . ?
N2E N3E C6E 109.4(14) . . ?
N2E N3E C5E 120.1(13) . . ?
C6E N3E C5E 130.4(18) . . ?
C11E N4E N5E 103.9(14) . . ?
C11E N4E Fe1B 147.5(15) . . ?
N5E N4E Fe1B 108.5(9) . . ?
C9E N5E C1E 135.0(18) . . ?
C9E N5E N4E 110.2(14) . . ?
C1E N5E N4E 114.7(13) . . ?
N1E C1E N5E 115.7(18) . . ?
N1E C1E C2E 119.5(15) . . ?
N5E C1E C2E 124.8(15) . . ?
C3E C2E C1E 118.0(17) . . ?
C2E C3E C4E 121(2) . . ?
C5E C4E C3E 117.4(17) . . ?
N1E C5E C4E 121.2(15) . . ?
N1E C5E N3E 109.1(16) . . ?
C4E C5E N3E 129.2(15) . . ?
C7E C6E N3E 106.6(18) . . ?
C6E C7E C8E 108.6(16) . . ?
N2E C8E C7E 108.4(17) . . ?
N5E C9E C10E 109.3(17) . . ?
C9E C10E C11E 104.3(15) . . ?
N4E C11E C10E 112.3(17) . . ?
C12B N6B C16B 118.5(6) . . ?
C12B N6B Fe1B 120.6(5) . . ?
C16B N6B Fe1B 120.9(5) . . ?
C19B N7B N8B 105.4(7) . . ?
C19B N7B Fe1B 141.1(6) . . ?
N8B N7B Fe1B 113.0(4) . . ?
C17B N8B N7B 111.0(6) . . ?
C17B N8B C16B 130.1(6) . . ?
N7B N8B C16B 118.6(6) . . ?
C22B N9B N10B 104.7(6) . . ?
C22B N9B Fe1B 140.9(5) . . ?
N10B N9B Fe1B 114.4(5) . . ?
C20B N10B N9B 111.4(7) . . ?
C20B N10B C12B 131.5(7) . . ?
N9B N10B C12B 116.9(6) . . ?
C5C N1C C1C 119.4(6) . . ?
C5C N1C Fe1C 120.9(5) . . ?
C1C N1C Fe1C 119.5(5) . . ?
C8C N2C N3C 103.4(5) . . ?
C8C N2C Fe1C 143.9(5) . . ?
N3C N2C Fe1C 112.1(4) . . ?
C6C N3C C5C 132.5(6) . . ?
C6C N3C N2C 111.7(5) . . ?
C5C N3C N2C 115.7(6) . . ?
C11C N4C N5C 104.5(6) . . ?
C11C N4C Fe1C 143.1(5) . . ?
N5C N4C Fe1C 112.2(5) . . ?
C9C N5C N4C 110.8(6) . . ?
C9C N5C C1C 133.3(6) . . ?
N4C N5C C1C 115.0(6) . . ?
C16C N6C C12C 117.7(7) . . ?
C16C N6C Fe1C 121.5(5) . . ?
C12C N6C Fe1C 120.5(6) . . ?
C19C N7C N8C 102.5(6) . . ?
C19C N7C Fe1C 144.6(5) . . ?
N8C N7C Fe1C 112.0(4) . . ?
C17C N8C C16C 131.5(6) . . ?
C17C N8C N7C 112.8(6) . . ?
C16C N8C N7C 115.3(6) . . ?
C22C N9C N10C 104.6(6) . . ?
C22C N9C Fe1C 142.7(6) . . ?
N10C N9C Fe1C 112.6(5) . . ?
C20C N10C N9C 112.0(7) . . ?
C20C N10C C12C 132.5(7) . . ?
N9C N10C C12C 115.4(6) . . ?
N1A C1A C2A 122.2(7) . . ?
N1A C1A N5A 113.0(6) . . ?
C2A C1A N5A 124.7(7) . . ?
C1A C2A C3A 117.1(7) . . ?
C4A C3A C2A 121.2(7) . . ?
C3A C4A C5A 116.7(8) . . ?
N1A C5A C4A 123.6(7) . . ?
N1A C5A N3A 112.7(7) . . ?
C4A C5A N3A 123.6(8) . . ?
C7A C6A N3A 108.9(9) . . ?
C6A C7A C8A 104.0(9) . . ?
N2A C8A C7A 113.7(9) . . ?
N5A C9A C10A 106.7(8) . . ?
C9A C10A C11A 105.6(8) . . ?
N4A C11A C10A 112.0(8) . . ?
C24A C23A C25A 120.2(7) . . ?
C24A C23A S1A 120.9(5) . . ?
C25A C23A S1A 118.9(6) . . ?
C23A C24A C26A 120.0(7) . . ?
C23A C24A S2A 120.4(5) . . ?
C26A C24A S2A 119.6(6) . . ?
N11A C25A C23A 177.7(9) . . ?
N12A C26A C24A 179.8(11) . . ?
C28A C27A C29A 122.0(7) . . ?
C28A C27A S3A 120.4(6) . . ?
C29A C27A S3A 117.6(6) . . ?
C27A C28A C30A 122.6(7) . . ?
C27A C28A S4A 121.3(6) . . ?
C30A C28A S4A 116.1(6) . . ?
N13A C29A C27A 178.5(10) . . ?
N14A C30A C28A 177.0(11) . . ?
C32A C31A C33A 120.3(8) . . ?
C32A C31A S5A 121.0(7) . . ?
C33A C31A S5A 118.3(6) . . ?
C31A C32A C34A 122.2(8) . . ?
C31A C32A S6A 120.7(6) . . ?
C34A C32A S6A 117.0(7) . . ?
N15A C33A C31A 176.4(10) . . ?
N16A C34A C32A 175.6(10) . . ?
C36A C35A C37A 121.4(8) . . ?
C36A C35A S7A 120.5(6) . . ?
C37A C35A S7A 118.0(6) . . ?
C35A C36A C38A 121.1(8) . . ?
C35A C36A S8A 120.3(7) . . ?
C38A C36A S8A 118.6(6) . . ?
N17A C37A C35A 178.8(10) . . ?
N18A C38A C36A 178.7(10) . . ?
N6B C12B C13B 123.4(7) . . ?
N6B C12B N10B 112.2(6) . . ?
C13B C12B N10B 124.4(7) . . ?
C12B C13B C14B 116.8(7) . . ?
C13B C14B C15B 120.9(7) . . ?
C16B C15B C14B 116.8(8) . . ?
N6B C16B C15B 123.6(7) . . ?
N6B C16B N8B 111.4(6) . . ?
C15B C16B N8B 125.0(7) . . ?
N8B C17B C18B 106.4(7) . . ?
C17B C18B C19B 106.2(8) . . ?
N7B C19B C18B 111.0(8) . . ?
C21B C20B N10B 107.9(8) . . ?
C20B C21B C22B 105.8(8) . . ?
N9B C22B C21B 110.1(7) . . ?
C24B C23B C25B 121.1(8) . . ?
C24B C23B S1B 120.8(6) . . ?
C25B C23B S1B 118.1(6) . . ?
C23B C24B C26B 122.5(8) . . ?
C23B C24B S2B 121.0(7) . . ?
C26B C24B S2B 116.4(6) . . ?
N11B C25B C23B 175.9(10) . . ?
N12B C26B C24B 177.7(10) . . ?
C28B C27B C29B 120.6(8) . . ?
C28B C27B S3B 120.2(7) . . ?
C29B C27B S3B 119.2(7) . . ?
C27B C28B C30B 122.0(8) . . ?
C27B C28B S4B 121.6(6) . . ?
C30B C28B S4B 116.5(7) . . ?
N13B C29B C27B 178.6(10) . . ?
N14B C30B C28B 178.3(11) . . ?
C32B C31B C33B 119.5(7) . . ?
C32B C31B S5B 121.4(6) . . ?
C33B C31B S5B 118.9(6) . . ?
C31B C32B C34B 122.6(7) . . ?
C31B C32B S6B 120.4(6) . . ?
C34B C32B S6B 116.9(6) . . ?
N15B C33B C31B 176.9(10) . . ?
N16B C34B C32B 177.6(9) . . ?
C36B C35B C37B 122.1(8) . . ?
C36B C35B S7B 121.6(6) . . ?
C37B C35B S7B 116.3(6) . . ?
C35B C36B C38B 123.2(7) . . ?
C35B C36B S8B 119.4(6) . . ?
C38B C36B S8B 117.3(6) . . ?
N17B C37B C35B 175.8(10) . . ?
N18B C38B C36B 176.7(10) . . ?
N1C C1C N5C 111.6(6) . . ?
N1C C1C C2C 122.0(7) . . ?
N5C C1C C2C 126.3(7) . . ?
C3C C2C C1C 117.2(7) . . ?
C4C C3C C2C 121.3(7) . . ?
C3C C4C C5C 116.8(7) . . ?
N1C C5C N3C 110.8(6) . . ?
N1C C5C C4C 123.2(6) . . ?
N3C C5C C4C 126.0(7) . . ?
C7C C6C N3C 107.5(6) . . ?
C6C C7C C8C 104.1(7) . . ?
N2C C8C C7C 113.2(6) . . ?
N5C C9C C10C 108.2(7) . . ?
C9C C10C C11C 104.3(7) . . ?
N4C C11C C10C 112.1(7) . . ?
N6C C12C C13C 123.3(8) . . ?
N6C C12C N10C 109.6(7) . . ?
C13C C12C N10C 127.1(8) . . ?
C14C C13C C12C 117.3(8) . . ?
C13C C14C C15C 121.2(7) . . ?
C16C C15C C14C 116.9(7) . . ?
N6C C16C C15C 123.7(7) . . ?
N6C C16C N8C 110.0(6) . . ?
C15C C16C N8C 126.3(7) . . ?
N8C C17C C18C 107.5(6) . . ?
C17C C18C C19C 104.9(6) . . ?
N7C C19C C18C 112.4(6) . . ?
C21C C20C N10C 106.6(8) . . ?
C20C C21C C22C 107.0(8) . . ?
N9C C22C C21C 109.9(8) . . ?
C24C C23C C25C 121.2(12) . . ?
C24C C23C S1C 119.3(11) . . ?
C25C C23C S1C 119.5(8) . . ?
C23C C24C C26C 119.4(12) . . ?
C23C C24C S2C 121.8(11) . . ?
C26C C24C S2C 118.8(9) . . ?
N11C C25C C23C 178.8(15) . . ?
N12C C26C C24C 176.2(15) . . ?
C28C C27C C29C 122.4(13) . . ?
C28C C27C S3C 122.6(11) . . ?
C29C C27C S3C 114.9(9) . . ?
C27C C28C C30C 123.4(13) . . ?
C27C C28C S4C 118.6(12) . . ?
C30C C28C S4C 118.0(9) . . ?
N13C C29C C27C 175.7(15) . . ?
N14C C30C C28C 178.8(17) . . ?
C32C C31C C33C 120.3(9) . . ?
C32C C31C S5C 121.9(7) . . ?
C33C C31C S5C 117.7(7) . . ?
C31C C32C C34C 122.0(8) . . ?
C31C C32C S6C 120.3(7) . . ?
C34C C32C S6C 117.6(7) . . ?
N15C C33C C31C 176.3(12) . . ?
N16C C34C C32C 178.5(11) . . ?
C36C C35C C37C 123.0(9) . . ?
C36C C35C S7C 120.3(8) . . ?
C37C C35C S7C 116.7(8) . . ?
C35C C36C C38C 121.5(10) . . ?
C35C C36C S8C 121.1(8) . . ?
C38C C36C S8C 117.4(8) . . ?
N17C C37C C35C 177.0(12) . . ?
N18C C38C C36C 177.3(11) . . ?
O1S N1S O2S 123.8(9) . . ?
O1S N1S C1S 118.1(9) . . ?
O2S N1S C1S 118.1(8) . . ?
O3S N2S O4S 124.0(9) . . ?
O3S N2S C2S 119.1(8) . . ?
O4S N2S C2S 116.8(9) . . ?
O6S N3S O5S 123.3(9) . . ?
O6S N3S C3S 116.8(10) . . ?
O5S N3S C3S 119.9(8) . . ?
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
Ni1A S2A 2.140(2) . ?
Ni1A S1A 2.146(2) . ?
Ni1A S4A 2.147(2) . ?
Ni1A S3A 2.149(2) . ?
Ni1B S3B 2.141(3) . ?
Ni1B S4B 2.141(2) . ?
Ni1B S2B 2.146(3) . ?
Ni1B S1B 2.150(2) . ?
Ni1C S2C 2.138(3) . ?
Ni1C S3C 2.143(3) . ?
Ni1C S1C 2.145(4) . ?
Ni1C S4C 2.146(4) . ?
Ni2A S8A 2.139(3) . ?
Ni2A S7A 2.144(2) . ?
Ni2A S6A 2.146(2) . ?
Ni2A S5A 2.155(3) . ?
Ni2B S8B 2.136(3) . ?
Ni2B S5B 2.146(3) . ?
Ni2B S7B 2.147(2) . ?
Ni2B S6B 2.155(2) . ?
Ni2C S8C 2.136(3) . ?
Ni2C S5C 2.143(3) . ?
Ni2C S7C 2.148(3) . ?
Ni2C S6C 2.149(3) . ?
Fe1A N7D 1.933(17) . ?
Fe1A N6D 1.94(2) . ?
Fe1A N9A 2.032(13) . ?
Fe1A N1A 2.043(6) . ?
Fe1A N2A 2.097(8) . ?
Fe1A N6A 2.098(15) . ?
Fe1A N4A 2.102(7) . ?
Fe1A N9D 2.198(19) . ?
Fe1A N7A 2.198(14) . ?
Fe1B N1E 1.833(14) . ?
Fe1B N2E 1.986(13) . ?
Fe1B N4E 2.005(14) . ?
Fe1B N6B 2.025(6) . ?
Fe1B N9B 2.090(7) . ?
Fe1B N7B 2.103(7) . ?
Fe1B N4B 2.206(12) . ?
Fe1B N2B 2.214(13) . ?
Fe1B N1B 2.240(16) . ?
Fe1C N6C 1.834(6) . ?
Fe1C N1C 1.861(6) . ?
Fe1C N9C 1.914(7) . ?
Fe1C N7C 1.945(6) . ?
Fe1C N4C 1.953(6) . ?
Fe1C N2C 1.965(6) . ?
S1A C23A 1.710(7) . ?
S2A C24A 1.712(7) . ?
S3A C27A 1.723(7) . ?
S4A C28A 1.728(8) . ?
S5A C31A 1.727(8) . ?
S6A C32A 1.726(9) . ?
S7A C35A 1.709(9) . ?
S8A C36A 1.698(8) . ?
S1B C23B 1.724(8) . ?
S2B C24B 1.733(8) . ?
S3B C27B 1.699(8) . ?
S4B C28B 1.717(9) . ?
S5B C31B 1.710(8) . ?
S6B C32B 1.723(8) . ?
S7B C35B 1.712(8) . ?
S8B C36B 1.733(7) . ?
S1C C23C 1.735(12) . ?
S2C C24C 1.714(13) . ?
S3C C27C 1.740(13) . ?
S4C C28C 1.736(14) . ?
S5C C31C 1.719(9) . ?
S6C C32C 1.724(9) . ?
S7C C35C 1.724(10) . ?
S8C C36C 1.718(10) . ?
N1A C5A 1.302(10) . ?
N1A C1A 1.343(9) . ?
N2A C8A 1.327(11) . ?
N2A N3A 1.386(8) . ?
N3A C6A 1.347(10) . ?
N3A C5A 1.430(10) . ?
N4A C11A 1.322(10) . ?
N4A N5A 1.375(8) . ?
N5A C9A 1.345(10) . ?
N5A C1A 1.405(10) . ?
N6A C12A 1.298(13) . ?
N6A C16A 1.341(13) . ?
N7A C19A 1.335(13) . ?
N7A N8A 1.382(16) . ?
N8A C17A 1.358(13) . ?
N8A C16A 1.404(16) . ?
N9A C22A 1.335(13) . ?
N9A N10A 1.379(11) . ?
N10A C20A 1.328(12) . ?
N10A C12A 1.417(11) . ?
C12A C13A 1.377(13) . ?
C13A C14A 1.388(16) . ?
C14A C15A 1.379(19) . ?
C15A C16A 1.349(19) . ?
C17A C18A 1.338(18) . ?
C18A C19A 1.389(18) . ?
C20A C21A 1.328(16) . ?
C21A C22A 1.428(17) . ?
N6D C12D 1.302(17) . ?
N6D C16D 1.354(15) . ?
N7D C19D 1.336(15) . ?
N7D N8D 1.375(19) . ?
N8D C17D 1.356(16) . ?
N8D C16D 1.402(19) . ?
N9D C22D 1.343(17) . ?
N9D N10D 1.377(15) . ?
N10D C20D 1.327(15) . ?
N10D C12D 1.425(15) . ?
C12D C13D 1.384(17) . ?
C13D C14D 1.389(19) . ?
C14D C15D 1.37(2) . ?
C15D C16D 1.35(2) . ?
C17D C18D 1.34(2) . ?
C18D C19D 1.41(2) . ?
C20D C21D 1.33(2) . ?
C21D C22D 1.42(2) . ?
N11A C25A 1.179(9) . ?
N12A C26A 1.139(10) . ?
N13A C29A 1.122(10) . ?
N14A C30A 1.135(11) . ?
N15A C33A 1.145(11) . ?
N16A C34A 1.135(10) . ?
N17A C37A 1.126(10) . ?
N18A C38A 1.122(10) . ?
N1B C1B 1.320(15) . ?
N1B C5B 1.347(15) . ?
N2B N3B 1.339(17) . ?
N2B C8B 1.368(15) . ?
N3B C6B 1.397(15) . ?
N3B C5B 1.404(17) . ?
N4B C11B 1.346(14) . ?
N4B N5B 1.388(16) . ?
N5B C9B 1.335(14) . ?
N5B C1B 1.388(16) . ?
C1B C2B 1.39(2) . ?
C2B C3B 1.361(16) . ?
C3B C4B 1.387(18) . ?
C4B C5B 1.34(2) . ?
C6B C7B 1.35(2) . ?
C7B C8B 1.376(19) . ?
C9B C10B 1.347(19) . ?
C10B C11B 1.389(19) . ?
N1E C1E 1.308(17) . ?
N1E C5E 1.336(16) . ?
N2E N3E 1.355(19) . ?
N2E C8E 1.362(17) . ?
N3E C6E 1.392(17) . ?
N3E C5E 1.414(19) . ?
N4E C11E 1.321(16) . ?
N4E N5E 1.398(18) . ?
N5E C9E 1.337(15) . ?
N5E C1E 1.392(17) . ?
C1E C2E 1.40(2) . ?
C2E C3E 1.372(18) . ?
C3E C4E 1.40(2) . ?
C4E C5E 1.35(2) . ?
C6E C7E 1.35(2) . ?
C7E C8E 1.38(2) . ?
C9E C10E 1.35(2) . ?
C10E C11E 1.40(2) . ?
N6B C12B 1.332(9) . ?
N6B C16B 1.336(9) . ?
N7B C19B 1.323(10) . ?
N7B N8B 1.365(8) . ?
N8B C17B 1.359(9) . ?
N8B C16B 1.398(9) . ?
N9B C22B 1.337(10) . ?
N9B N10B 1.362(8) . ?
N10B C20B 1.354(10) . ?
N10B C12B 1.411(9) . ?
N11B C25B 1.109(10) . ?
N12B C26B 1.144(11) . ?
N13B C29B 1.146(11) . ?
N14B C30B 1.162(11) . ?
N15B C33B 1.145(10) . ?
N16B C34B 1.144(10) . ?
N17B C37B 1.157(10) . ?
N18B C38B 1.159(11) . ?
N1C C5C 1.333(9) . ?
N1C C1C 1.336(9) . ?
N2C C8C 1.312(9) . ?
N2C N3C 1.387(7) . ?
N3C C6C 1.361(9) . ?
N3C C5C 1.385(8) . ?
N4C C11C 1.314(9) . ?
N4C N5C 1.377(8) . ?
N5C C9C 1.339(9) . ?
N5C C1C 1.383(9) . ?
N6C C16C 1.338(9) . ?
N6C C12C 1.339(10) . ?
N7C C19C 1.331(9) . ?
N7C N8C 1.400(7) . ?
N8C C17C 1.349(9) . ?
N8C C16C 1.394(9) . ?
N9C C22C 1.336(9) . ?
N9C N10C 1.383(8) . ?
N10C C20C 1.354(10) . ?
N10C C12C 1.405(10) . ?
N11C C25C 1.148(17) . ?
N12C C26C 1.105(15) . ?
N13C C29C 1.138(15) . ?
N14C C30C 1.093(17) . ?
N15C C33C 1.129(12) . ?
N16C C34C 1.149(12) . ?
N17C C37C 1.144(12) . ?
N18C C38C 1.132(12) . ?
C1A C2A 1.370(10) . ?
C2A C3A 1.387(11) . ?
C3A C4A 1.372(11) . ?
C4A C5A 1.381(10) . ?
C6A C7A 1.341(13) . ?
C7A C8A 1.393(15) . ?
C9A C10A 1.362(12) . ?
C10A C11A 1.390(12) . ?
C23A C24A 1.364(10) . ?
C23A C25A 1.422(9) . ?
C24A C26A 1.418(10) . ?
C27A C28A 1.349(11) . ?
C27A C29A 1.440(11) . ?
C28A C30A 1.446(11) . ?
C31A C32A 1.359(11) . ?
C31A C33A 1.418(12) . ?
C32A C34A 1.424(10) . ?
C35A C36A 1.372(11) . ?
C35A C37A 1.435(11) . ?
C36A C38A 1.446(12) . ?
C12B C13B 1.370(10) . ?
C13B C14B 1.391(11) . ?
C14B C15B 1.395(11) . ?
C15B C16B 1.362(10) . ?
C17B C18B 1.365(11) . ?
C18B C19B 1.389(12) . ?
C20B C21B 1.330(11) . ?
C21B C22B 1.421(11) . ?
C23B C24B 1.339(11) . ?
C23B C25B 1.458(10) . ?
C24B C26B 1.429(12) . ?
C27B C28B 1.356(12) . ?
C27B C29B 1.427(12) . ?
C28B C30B 1.435(11) . ?
C31B C32B 1.363(11) . ?
C31B C33B 1.441(11) . ?
C32B C34B 1.444(10) . ?
C35B C36B 1.355(11) . ?
C35B C37B 1.431(10) . ?
C36B C38B 1.423(12) . ?
C1C C2C 1.396(9) . ?
C2C C3C 1.392(10) . ?
C3C C4C 1.385(10) . ?
C4C C5C 1.388(9) . ?
C6C C7C 1.360(10) . ?
C7C C8C 1.423(10) . ?
C9C C10C 1.361(11) . ?
C10C C11C 1.401(10) . ?
C12C C13C 1.381(11) . ?
C13C C14C 1.374(11) . ?
C14C C15C 1.385(10) . ?
C15C C16C 1.377(10) . ?
C17C C18C 1.354(9) . ?
C18C C19C 1.434(9) . ?
C20C C21C 1.348(12) . ?
C21C C22C 1.421(12) . ?
C23C C24C 1.353(14) . ?
C23C C25C 1.443(18) . ?
C24C C26C 1.461(17) . ?
C27C C28C 1.334(15) . ?
C27C C29C 1.459(17) . ?
C28C C30C 1.445(18) . ?
C31C C32C 1.351(12) . ?
C31C C33C 1.449(13) . ?
C32C C34C 1.422(13) . ?
C35C C36C 1.351(13) . ?
C35C C37C 1.425(14) . ?
C36C C38C 1.451(14) . ?
O1S N1S 1.169(9) . ?
O2S N1S 1.201(9) . ?
O3S N2S 1.201(9) . ?
O4S N2S 1.217(9) . ?
O5S N3S 1.201(10) . ?
O6S N3S 1.193(9) . ?
N1S C1S 1.498(11) . ?
N2S C2S 1.471(12) . ?
N3S C3S 1.494(11) . ?
