#------------------------------------------------------------------------------
#$Date: 2017-10-28 05:33:50 +0300 (Sat, 28 Oct 2017) $
#$Revision: 202391 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/45/7044574.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_7044574
loop_
_publ_author_name
'Zhang, Yanpeng'
'Mei, Tao'
'Yang, Dawei'
'Zhang, Yixin'
'Wang, Baomin'
'Qu, Jingping'
_publ_section_title
;
 Synthesis and reactivity of thiolate-bridged multi-iron complexes
 supported by cyclic (alkyl)(amino)carbene
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03353B
_journal_year                    2017
_chemical_formula_moiety         'C42 H68 Fe2 N8 S2'
_chemical_formula_sum            'C42 H68 Fe2 N8 S2'
_chemical_formula_weight         860.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-09-01
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-09-06 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                91.2950(10)
_cell_angle_beta                 104.5310(10)
_cell_angle_gamma                110.9850(10)
_cell_formula_units_Z            1
_cell_length_a                   9.1221(7)
_cell_length_b                   9.6527(8)
_cell_length_c                   14.2111(11)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      27.280
_cell_measurement_theta_min      3.239
_cell_volume                     1122.17(15)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      220.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19905
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.238
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1272 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.6937.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.741
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4588
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0610P)²+2.8551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4104
_reflns_number_total             4588
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03353b2.cif
_cod_data_source_block           17jul19cq_0m
_cod_database_code               7044574
_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.
;
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 N1-N2
 1.2 with sigma of 0.02
 S1A-Fe1 \\sim Fe1-S1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N1A) \\sim
Ueq, Uanis(N2A) \\sim Ueq, Uanis(N3A) \\sim Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.002
Uanis(S1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Fe1, N1, N2, N3, N1A, N2A, N3A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, S1, S1A, Fe1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(N1A)=Sof(N2A)=Sof(N3A)=1-FVAR(1)
 Sof(N1)=Sof(N2)=Sof(N3)=FVAR(1)
 Sof(H1BD)=Sof(H1BE)=Sof(H1BF)=Sof(S1A)=1-FVAR(2)
 Sof(S1)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12)
6.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
6.c Me refined with riding coordinates:
 C1(H1AA,H1AB,H1AC), C1(H1BD,H1BE,H1BF)
6.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7)
6.e Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C)
;
_shelx_shelxl_version_number     2016/6
_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
Fe1 Fe 0.47694(6) 0.91216(6) 0.40087(4) 0.03939(19) Uani 1 1 d D U . . .
S1 S 0.6301(8) 0.9120(10) 0.5553(7) 0.109(2) Uani 0.60(2) 1 d D U P A 1
N1 N 0.5999(12) 1.0293(10) 0.3134(7) 0.0493(16) Uani 0.492(14) 1 d D U P A 1
N2 N 0.6584(10) 1.0740(9) 0.2764(6) 0.0391(15) Uani 0.492(14) 1 d D U P A 1
N3 N 0.7145(14) 1.1318(13) 0.2122(7) 0.074(2) Uani 0.492(14) 1 d . U P A 1
N4 N 0.2464(3) 0.6376(3) 0.25801(17) 0.0216(5) Uani 1 1 d . . . . .
C1 C 0.8373(8) 0.9423(9) 0.5729(5) 0.0910(18) Uani 1 1 d . U . . .
H1AA H 0.887019 0.939305 0.641285 0.136 Uiso 0.60(2) 1 calc R . P A 1
H1AB H 0.846476 0.864935 0.532642 0.136 Uiso 0.60(2) 1 calc R . P A 1
H1AC H 0.892814 1.039321 0.554411 0.136 Uiso 0.60(2) 1 calc R . P A 1
H1BD H 0.853676 0.850964 0.558761 0.136 Uiso 0.40(2) 1 calc R . P A 2
H1BE H 0.865450 1.008663 0.524457 0.136 Uiso 0.40(2) 1 calc R . P A 2
H1BF H 0.906349 0.991018 0.637570 0.136 Uiso 0.40(2) 1 calc R . P A 2
C2 C 0.2989(4) 0.7072(3) 0.3465(2) 0.0254(6) Uani 1 1 d . . . . .
C3 C 0.3159(4) 0.6959(3) 0.1790(2) 0.0254(6) Uani 1 1 d . . . . .
C4 C 0.2509(4) 0.7853(3) 0.1197(2) 0.0307(7) Uani 1 1 d . . . . .
C5 C 0.3117(5) 0.8291(4) 0.0403(2) 0.0429(9) Uani 1 1 d . . . . .
H5 H 0.269054 0.887927 -0.001492 0.051 Uiso 1 1 calc R . . . .
C6 C 0.4314(5) 0.7896(5) 0.0211(3) 0.0517(11) Uani 1 1 d . . . . .
H6 H 0.467965 0.818375 -0.034279 0.062 Uiso 1 1 calc R . . . .
C7 C 0.4986(5) 0.7071(5) 0.0833(3) 0.0476(9) Uani 1 1 d . . . . .
H7 H 0.583177 0.682506 0.070505 0.057 Uiso 1 1 calc R . . . .
C8 C 0.4443(4) 0.6595(4) 0.1644(2) 0.0342(7) Uani 1 1 d . . . . .
C9 C 0.5335(5) 0.5815(5) 0.2344(3) 0.0446(9) Uani 1 1 d . . . . .
H9 H 0.472924 0.546964 0.283667 0.054 Uiso 1 1 calc R . . . .
C10 C 0.7047(5) 0.6896(6) 0.2881(4) 0.0618(12) Uani 1 1 d . . . . .
H10A H 0.767263 0.723677 0.241340 0.093 Uiso 1 1 calc GR . . . .
H10B H 0.757932 0.639496 0.335353 0.093 Uiso 1 1 calc GR . . . .
H10C H 0.698098 0.774771 0.321826 0.093 Uiso 1 1 calc GR . . . .
C11 C 0.5422(6) 0.4444(6) 0.1830(4) 0.0686(14) Uani 1 1 d . . . . .
H11A H 0.433322 0.379189 0.145127 0.103 Uiso 1 1 calc GR . . . .
H11B H 0.587156 0.390677 0.231615 0.103 Uiso 1 1 calc GR . . . .
H11C H 0.611707 0.476561 0.139632 0.103 Uiso 1 1 calc GR . . . .
C12 C 0.1286(5) 0.8444(4) 0.1411(3) 0.0419(9) Uani 1 1 d . . . . .
H12 H 0.094325 0.798315 0.197472 0.050 Uiso 1 1 calc R . . . .
C13 C -0.0247(6) 0.8075(6) 0.0546(3) 0.0586(11) Uani 1 1 d . . . . .
H13A H 0.006192 0.851901 -0.001486 0.088 Uiso 1 1 calc GR . . . .
H13B H -0.098997 0.847251 0.072589 0.088 Uiso 1 1 calc GR . . . .
H13C H -0.078247 0.699833 0.038087 0.088 Uiso 1 1 calc GR . . . .
C14 C 0.2096(8) 1.0139(5) 0.1699(4) 0.0690(15) Uani 1 1 d . . . . .
H14A H 0.306232 1.037040 0.224823 0.104 Uiso 1 1 calc GR . . . .
H14B H 0.133439 1.050481 0.188492 0.104 Uiso 1 1 calc GR . . . .
H14C H 0.240650 1.061655 0.114780 0.104 Uiso 1 1 calc GR . . . .
C15 C 0.1053(4) 0.4868(3) 0.2396(2) 0.0274(6) Uani 1 1 d . . . . .
C16 C 0.0581(4) 0.4888(4) 0.3346(2) 0.0358(7) Uani 1 1 d . . . . .
H16A H 0.033967 0.390472 0.357943 0.043 Uiso 1 1 calc R . . . .
H16B H -0.039059 0.514264 0.324687 0.043 Uiso 1 1 calc R . . . .
C17 C 0.2035(4) 0.6069(4) 0.4091(2) 0.0361(8) Uani 1 1 d . . . . .
C18 C 0.1489(6) 0.6931(5) 0.4741(4) 0.0698(16) Uani 1 1 d . . . . .
H18A H 0.243941 0.766405 0.520538 0.105 Uiso 1 1 calc GR . . . .
H18B H 0.081860 0.624483 0.509294 0.105 Uiso 1 1 calc GR . . . .
H18C H 0.085787 0.743566 0.434120 0.105 Uiso 1 1 calc GR . . . .
C19 C 0.3152(7) 0.5356(6) 0.4709(4) 0.0746(16) Uani 1 1 d . . . . .
H19A H 0.355467 0.487239 0.428337 0.112 Uiso 1 1 calc GR . . . .
H19B H 0.253889 0.462095 0.506242 0.112 Uiso 1 1 calc GR . . . .
H19C H 0.406827 0.612570 0.517299 0.112 Uiso 1 1 calc GR . . . .
C20 C -0.0330(4) 0.4787(4) 0.1520(3) 0.0413(8) Uani 1 1 d . . . . .
H20A H -0.070199 0.558783 0.162186 0.062 Uiso 1 1 calc GR . . . .
H20B H -0.122630 0.383097 0.143849 0.062 Uiso 1 1 calc GR . . . .
H20C H 0.005051 0.489102 0.093643 0.062 Uiso 1 1 calc GR . . . .
C21 C 0.1588(5) 0.3591(4) 0.2223(3) 0.0452(9) Uani 1 1 d . . . . .
H21A H 0.196449 0.369028 0.163821 0.068 Uiso 1 1 calc GR . . . .
H21B H 0.067222 0.264787 0.213788 0.068 Uiso 1 1 calc GR . . . .
H21C H 0.246884 0.361778 0.278141 0.068 Uiso 1 1 calc GR . . . .
N1A N 0.6425(9) 0.9998(8) 0.3340(5) 0.0390(14) Uani 0.508(14) 1 d . U P A 2
N2A N 0.6898(9) 1.0491(8) 0.2708(5) 0.0356(14) Uani 0.508(14) 1 d . U P A 2
N3A N 0.7666(12) 1.0787(12) 0.2112(7) 0.069(2) Uani 0.508(14) 1 d . U P A 2
S1A S 0.6254(6) 0.8979(4) 0.5689(3) 0.0307(18) Uani 0.40(2) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Fe Fe 0.3460 0.8440 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 '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
S1 Fe1 Fe1 49.52(18) . 2_676
S1 Fe1 Fe1 47.0(2) 2_676 2_676
S1 Fe1 S1 96.5(3) . 2_676
S1 Fe1 S1A 5.8(3) 2_676 2_676
S1 Fe1 S1A 100.6(2) . 2_676
N1 Fe1 Fe1 115.4(2) . 2_676
N1 Fe1 S1 115.7(4) . .
N1 Fe1 S1 98.3(4) . 2_676
N1 Fe1 C2 119.2(2) . .
N1 Fe1 S1A 92.9(3) . 2_676
C2 Fe1 Fe1 124.04(8) . 2_676
C2 Fe1 S1 111.5(3) . .
C2 Fe1 S1 112.3(2) . 2_676
C2 Fe1 S1A 113.96(14) . 2_676
C2 Fe1 S1A 108.00(13) . .
N1A Fe1 C2 119.7(2) . .
N1A Fe1 S1A 105.9(3) . .
N1A Fe1 S1A 106.6(3) . 2_676
S1A Fe1 S1A 100.77(11) 2_676 .
Fe1 S1 Fe1 83.5(3) . 2_676
C1 S1 Fe1 126.5(4) . 2_676
C1 S1 Fe1 118.2(6) . .
N2 N1 Fe1 174.2(11) . .
N1 N2 N3 168.3(13) . .
C2 N4 C3 123.5(2) . .
C2 N4 C15 116.4(2) . .
C3 N4 C15 120.0(2) . .
S1 C1 H1AA 109.5 . .
S1 C1 H1AB 109.5 . .
S1 C1 H1AC 109.5 . .
H1AA C1 H1AB 109.5 . .
H1AA C1 H1AC 109.5 . .
H1AB C1 H1AC 109.5 . .
H1BD C1 H1BE 109.5 . .
H1BD C1 H1BF 109.5 . .
H1BE C1 H1BF 109.5 . .
S1A C1 H1BD 109.5 . .
S1A C1 H1BE 109.5 . .
S1A C1 H1BF 109.5 . .
N4 C2 Fe1 129.2(2) . .
N4 C2 C17 107.9(3) . .
C17 C2 Fe1 122.8(2) . .
C4 C3 N4 118.9(3) . .
C8 C3 N4 118.9(3) . .
C8 C3 C4 122.3(3) . .
C3 C4 C12 123.9(3) . .
C5 C4 C3 117.2(3) . .
C5 C4 C12 118.8(3) . .
C4 C5 H5 119.0 . .
C6 C5 C4 122.0(4) . .
C6 C5 H5 119.0 . .
C5 C6 H6 120.1 . .
C5 C6 C7 119.7(3) . .
C7 C6 H6 120.1 . .
C6 C7 H7 119.2 . .
C6 C7 C8 121.5(4) . .
C8 C7 H7 119.2 . .
C3 C8 C9 124.1(3) . .
C7 C8 C3 117.2(3) . .
C7 C8 C9 118.7(3) . .
C8 C9 H9 107.9 . .
C8 C9 C10 110.5(4) . .
C8 C9 C11 112.5(4) . .
C10 C9 H9 107.9 . .
C10 C9 C11 109.9(4) . .
C11 C9 H9 107.9 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C4 C12 H12 108.1 . .
C4 C12 C13 113.0(3) . .
C4 C12 C14 109.7(4) . .
C13 C12 H12 108.1 . .
C14 C12 H12 108.1 . .
C14 C12 C13 109.6(3) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 N4 100.2(2) . .
C20 C15 N4 111.5(3) . .
C20 C15 C16 111.6(3) . .
C20 C15 C21 108.2(3) . .
C21 C15 N4 111.8(3) . .
C21 C15 C16 113.4(3) . .
C15 C16 H16A 110.3 . .
C15 C16 H16B 110.3 . .
C15 C16 C17 106.9(3) . .
H16A C16 H16B 108.6 . .
C17 C16 H16A 110.3 . .
C17 C16 H16B 110.3 . .
C2 C17 C16 104.1(3) . .
C2 C17 C19 107.4(3) . .
C16 C17 C19 110.9(3) . .
C18 C17 C2 111.8(3) . .
C18 C17 C16 111.7(3) . .
C18 C17 C19 110.7(4) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C15 C20 H20A 109.5 . .
C15 C20 H20B 109.5 . .
C15 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C15 C21 H21A 109.5 . .
C15 C21 H21B 109.5 . .
C15 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N2A N1A Fe1 155.1(7) . .
N1A N2A N3A 161.8(10) . .
Fe1 S1A Fe1 79.23(11) 2_676 .
C1 S1A Fe1 108.0(3) . .
C1 S1A Fe1 122.2(3) . 2_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 Fe1 3.1096(9) 2_676
Fe1 S1 2.288(10) .
Fe1 S1 2.381(7) 2_676
Fe1 N1 1.983(9) .
Fe1 C2 2.037(3) .
Fe1 N1A 1.934(7) .
Fe1 S1A 2.466(4) .
Fe1 S1A 2.411(4) 2_676
S1 C1 1.756(9) .
N1 N2 0.857(9) .
N2 N3 1.208(12) .
N4 C2 1.300(4) .
N4 C3 1.452(3) .
N4 C15 1.522(4) .
C1 H1AA 0.9700 .
C1 H1AB 0.9700 .
C1 H1AC 0.9700 .
C1 H1BD 0.9700 .
C1 H1BE 0.9700 .
C1 H1BF 0.9700 .
C1 S1A 1.809(8) .
C2 C17 1.519(4) .
C3 C4 1.399(4) .
C3 C8 1.397(5) .
C4 C5 1.388(5) .
C4 C12 1.511(5) .
C5 H5 0.9400 .
C5 C6 1.362(6) .
C6 H6 0.9400 .
C6 C7 1.378(6) .
C7 H7 0.9400 .
C7 C8 1.390(5) .
C8 C9 1.512(5) .
C9 H9 0.9900 .
C9 C10 1.519(6) .
C9 C11 1.534(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 H10C 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 H11C 0.9700 .
C12 H12 0.9900 .
C12 C13 1.534(6) .
C12 C14 1.531(6) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 H13C 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 H14C 0.9700 .
C15 C16 1.519(4) .
C15 C20 1.512(5) .
C15 C21 1.514(4) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 C17 1.528(5) .
C17 C18 1.513(5) .
C17 C19 1.538(6) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 H18C 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 H19C 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 H20C 0.9700 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 H21C 0.9700 .
N1A N2A 1.134(10) .
N2A N3A 1.206(11) .
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
Fe1 C2 C17 C16 165.5(2)
Fe1 C2 C17 C18 44.9(4)
Fe1 C2 C17 C19 -76.7(4)
Fe1 N1A N2A N3A -141(2)
N4 C2 C17 C16 -15.0(4)
N4 C2 C17 C18 -135.7(4)
N4 C2 C17 C19 102.7(4)
N4 C3 C4 C5 -175.1(3)
N4 C3 C4 C12 9.3(5)
N4 C3 C8 C7 174.9(3)
N4 C3 C8 C9 -9.3(5)
N4 C15 C16 C17 -18.6(3)
C2 N4 C3 C4 -90.4(4)
C2 N4 C3 C8 90.2(4)
C2 N4 C15 C16 10.1(3)
C2 N4 C15 C20 128.4(3)
C2 N4 C15 C21 -110.4(3)
C3 N4 C2 Fe1 3.1(4)
C3 N4 C2 C17 -176.4(3)
C3 N4 C15 C16 -170.4(3)
C3 N4 C15 C20 -52.2(4)
C3 N4 C15 C21 69.1(4)
C3 C4 C5 C6 -1.0(5)
C3 C4 C12 C13 -126.9(4)
C3 C4 C12 C14 110.5(4)
C3 C8 C9 C10 -108.2(4)
C3 C8 C9 C11 128.5(4)
C4 C3 C8 C7 -4.5(5)
C4 C3 C8 C9 171.3(3)
C4 C5 C6 C7 -1.9(6)
C5 C4 C12 C13 57.5(5)
C5 C4 C12 C14 -65.1(4)
C5 C6 C7 C8 1.7(6)
C6 C7 C8 C3 1.5(6)
C6 C7 C8 C9 -174.6(4)
C7 C8 C9 C10 67.6(5)
C7 C8 C9 C11 -55.7(5)
C8 C3 C4 C5 4.3(5)
C8 C3 C4 C12 -171.3(3)
C12 C4 C5 C6 174.8(3)
C15 N4 C2 Fe1 -177.5(2)
C15 N4 C2 C17 3.1(4)
C15 N4 C3 C4 90.2(3)
C15 N4 C3 C8 -89.2(3)
C15 C16 C17 C2 21.1(4)
C15 C16 C17 C18 141.9(3)
C15 C16 C17 C19 -94.1(4)
C20 C15 C16 C17 -136.7(3)
C21 C15 C16 C17 100.6(3)
