# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mmk2001
_database_code_depnum_ccdc_archive 'CCDC 2035356'
loop_
_audit_author_name
_audit_author_address
'Frank W. Heinemann'
;Friedrich Alexander Universitaet Erlangen Nuernberg
Germany
;
_audit_update_record             
;
2020-10-05 deposited with the CCDC.	2021-02-27 downloaded from the CCDC.
;
_audit_creation_date             2020-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H20 N2 S2, H2 O'
_chemical_formula_sum            'C24 H22 N2 O S2'
_chemical_formula_weight         418.55
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 '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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           80
_space_group_name_H-M_alt        'I 41'
_space_group_name_Hall           'I 4bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'

_cell_length_a                   21.4320(9)
_cell_length_b                   21.4320(9)
_cell_length_c                   8.9094(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4092.4(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9296
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.28
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.934
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1221 before and 0.0738 after correction.
The Ratio of minimum to maximum transmission is 0.8221.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            75840
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         1.900
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_source         'ImuS high brilliance micro-focus tube'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_measurement_device_type  'Bruker Kappa ImuS Duo Photon II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.884
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4980
_reflns_number_total             5299
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_structure_solution    'SHELX XT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 2112 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.14(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5299
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²+5.8873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1108
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Sof(S1A)=Sof(S2A)=Sof(C1A)=Sof(H2BD)=Sof(H2BE)=Sof(H2BF)=Sof(C3A)=Sof(H4BD)=
 Sof(H4BE)=Sof(H4BF)=1-FVAR(1)
 Sof(S1)=Sof(S2)=Sof(C1)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C3)=Sof(H4AA)=
 Sof(H4AB)=Sof(H4AC)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C15(H15), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
3.b Idealised Me refined as rotating group:
 C2(H2AA,H2AB,H2AC), C2(H2BD,H2BE,H2BF), C4(H4AA,H4AB,H4AC), C4(H4BD,H4BE,
 H4BF), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
S1 S 0.3012(2) 0.0897(3) 0.7979(6) 0.0411(10) Uani 0.666(9) 1 d . . P A 1
S2 S 0.2676(3) 0.0238(3) 0.5231(7) 0.0396(11) Uani 0.666(9) 1 d . . P A 1
S1A S 0.3128(4) 0.0766(4) 0.8107(12) 0.0229(11) Uani 0.334(9) 1 d . . P A 2
S2A S 0.2772(5) 0.0096(4) 0.5367(13) 0.0226(11) Uani 0.334(9) 1 d . . P A 2
N1 N 0.60188(12) 0.12384(12) 0.1653(3) 0.0228(5) Uani 1 1 d . . . . .
N2 N 0.63883(14) 0.16456(16) 0.4328(3) 0.0333(7) Uani 1 1 d . . . . .
C1 C 0.3408(2) 0.0485(2) 0.6315(5) 0.0232(12) Uani 0.666(9) 1 d . . P A 1
C1A C 0.3186(4) 0.0890(4) 0.5906(10) 0.020(2) Uani 0.334(9) 1 d . . P A 2
C2 C 0.39321(17) 0.00012(16) 0.6634(4) 0.0299(7) Uani 1 1 d . . . . .
H2AA H 0.376062 -0.034612 0.721840 0.036 Uiso 0.666(9) 1 calc GR . P A 1
H2AB H 0.426838 0.020133 0.720280 0.036 Uiso 0.666(9) 1 calc GR . P A 1
H2AC H 0.409741 -0.015683 0.568129 0.036 Uiso 0.666(9) 1 calc GR . P A 1
H2BD H 0.436964 -0.013111 0.660453 0.036 Uiso 0.334(9) 1 calc GR . P A 2
H2BE H 0.367193 -0.031348 0.613860 0.036 Uiso 0.334(9) 1 calc GR . P A 2
H2BF H 0.379909 0.004809 0.768014 0.036 Uiso 0.334(9) 1 calc GR . P A 2
C3 C 0.3665(2) 0.1013(2) 0.5354(5) 0.0208(12) Uani 0.666(9) 1 d . . P A 1
C3A C 0.3859(4) 0.0665(4) 0.5768(10) 0.018(2) Uani 0.334(9) 1 d . . P A 2
C4 C 0.31513(18) 0.15209(17) 0.4992(4) 0.0326(8) Uani 1 1 d . . . . .
H4AA H 0.332694 0.183792 0.432179 0.039 Uiso 0.666(9) 1 calc GR . P A 1
H4AB H 0.301430 0.171879 0.592762 0.039 Uiso 0.666(9) 1 calc GR . P A 1
H4AC H 0.279397 0.132045 0.450379 0.039 Uiso 0.666(9) 1 calc GR . P A 1
H4BD H 0.272332 0.168163 0.501733 0.039 Uiso 0.334(9) 1 calc GR . P A 2
H4BE H 0.327504 0.144481 0.394940 0.039 Uiso 0.334(9) 1 calc GR . P A 2
H4BF H 0.343386 0.182752 0.544371 0.039 Uiso 0.334(9) 1 calc GR . P A 2
C5 C 0.30563(14) 0.00483(15) 0.3539(4) 0.0222(6) Uani 1 1 d . . . . .
C6 C 0.36007(16) 0.02997(18) 0.3077(4) 0.0335(8) Uani 1 1 d . . . . .
H6 H 0.374962 0.019293 0.210558 0.040 Uiso 1 1 calc R . . . .
C7 C 0.39671(18) 0.0719(2) 0.3970(4) 0.0407(10) Uani 1 1 d . . . . .
C8 C 0.45572(15) 0.09667(16) 0.3823(4) 0.0260(7) Uani 1 1 d . . . . .
C9 C 0.49883(14) 0.09683(13) 0.2552(3) 0.0205(6) Uani 1 1 d . . . . .
C10 C 0.55966(13) 0.12141(13) 0.2755(3) 0.0189(5) Uani 1 1 d . . . . .
C11 C 0.57902(14) 0.14685(14) 0.4218(3) 0.0204(6) Uani 1 1 d . . . . .
C12 C 0.53609(13) 0.15313(13) 0.5404(3) 0.0201(6) Uani 1 1 d . . . . .
C13 C 0.47320(15) 0.12878(16) 0.5222(4) 0.0260(6) Uani 1 1 d . . . . .
C14 C 0.42377(18) 0.1272(2) 0.6206(4) 0.0399(10) Uani 1 1 d . . . . .
C15 C 0.41214(16) 0.15275(18) 0.7680(4) 0.0341(8) Uani 1 1 d . . . . .
H15 H 0.441738 0.181364 0.807540 0.041 Uiso 1 1 calc R . . . .
C16 C 0.36267(15) 0.13887(16) 0.8522(4) 0.0257(7) Uani 1 1 d . . . . .
C17 C 0.26770(15) -0.03902(16) 0.2620(4) 0.0297(7) Uani 1 1 d . . . . .
H17A H 0.224365 -0.024495 0.258688 0.045 Uiso 1 1 calc GR . . . .
H17B H 0.269214 -0.080733 0.306889 0.045 Uiso 1 1 calc GR . . . .
H17C H 0.284547 -0.040722 0.159784 0.045 Uiso 1 1 calc GR . . . .
C18 C 0.34936(18) 0.16941(19) 1.0004(4) 0.0357(8) Uani 1 1 d . . . . .
H18A H 0.343581 0.137271 1.077387 0.054 Uiso 1 1 calc GR . . . .
H18B H 0.311339 0.194580 0.992279 0.054 Uiso 1 1 calc GR . . . .
H18C H 0.384477 0.196311 1.028239 0.054 Uiso 1 1 calc GR . . . .
C19 C 0.48356(16) 0.07665(16) 0.1106(4) 0.0261(7) Uani 1 1 d . . . . .
H19 H 0.442886 0.061186 0.090297 0.031 Uiso 1 1 calc R . . . .
C20 C 0.52742(16) 0.07913(16) -0.0029(4) 0.0267(7) Uani 1 1 d . . . . .
H20 H 0.517536 0.065045 -0.101129 0.032 Uiso 1 1 calc R . . . .
C21 C 0.58635(15) 0.10267(14) 0.0298(4) 0.0244(6) Uani 1 1 d . . . . .
H21 H 0.616772 0.103703 -0.047694 0.029 Uiso 1 1 calc R . . . .
C22 C 0.55840(15) 0.17985(17) 0.6730(4) 0.0274(7) Uani 1 1 d . . . . .
H22 H 0.531123 0.185166 0.756028 0.033 Uiso 1 1 calc R . . . .
C23 C 0.61947(17) 0.1985(2) 0.6838(4) 0.0364(9) Uani 1 1 d . . . . .
H23 H 0.634892 0.217212 0.773026 0.044 Uiso 1 1 calc R . . . .
C24 C 0.65796(18) 0.1892(2) 0.5613(4) 0.0428(10) Uani 1 1 d . . . . .
H24 H 0.700502 0.201140 0.569684 0.051 Uiso 1 1 calc R . . . .
O1 O 0.72329(12) 0.19916(11) 0.1761(3) 0.0268(5) Uani 1 1 d . . . . .
H1A H 0.696(2) 0.177(2) 0.210(6) 0.040 Uiso 1 1 d R . . . .
H1B H 0.740(2) 0.204(2) 0.257(6) 0.040 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S1 C1 1.922(7) . ?
S1 C16 1.755(7) . ?
S2 C1 1.916(8) . ?
S2 C5 1.762(7) . ?
S1A C1A 1.983(14) . ?
S1A C16 1.749(11) . ?
S2A C1A 1.978(15) . ?
S2A C5 1.742(12) . ?
N1 C10 1.336(4) . ?
N1 C21 1.332(4) . ?
N2 C11 1.341(4) . ?
N2 C24 1.326(5) . ?
C1 C2 1.555(6) . ?
C1 C3 1.522(7) . ?
C1A C3A 1.525(13) . ?
C1A C4 1.579(10) . ?
C2 H2AA 0.9800 . ?
C2 H2AB 0.9800 . ?
C2 H2AC 0.9800 . ?
C2 H2BD 0.9800 . ?
C2 H2BE 0.9800 . ?
C2 H2BF 0.9800 . ?
C2 C3A 1.626(10) . ?
C3 C4 1.582(6) . ?
C3 C7 1.529(6) . ?
C3 C14 1.545(5) . ?
C3A C7 1.623(9) . ?
C3A C14 1.583(9) . ?
C4 H4AA 0.9800 . ?
C4 H4AB 0.9800 . ?
C4 H4AC 0.9800 . ?
C4 H4BD 0.9800 . ?
C4 H4BE 0.9800 . ?
C4 H4BF 0.9800 . ?
C5 C6 1.350(5) . ?
C5 C17 1.488(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.434(5) . ?
C7 C8 1.378(5) . ?
C8 C9 1.462(4) . ?
C8 C13 1.472(4) . ?
C9 C10 1.418(4) . ?
C9 C19 1.397(4) . ?
C10 C11 1.472(4) . ?
C11 C12 1.407(4) . ?
C12 C13 1.454(4) . ?
C12 C22 1.397(4) . ?
C13 C14 1.376(5) . ?
C14 C15 1.445(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.332(5) . ?
C16 C18 1.501(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.381(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.372(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(5) . ?
C24 H24 0.9500 . ?
O1 H1A 0.81(5) . ?
O1 H1B 0.81(5) . ?

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
C16 S1 C1 99.0(3) . . ?
C5 S2 C1 96.7(3) . . ?
C16 S1A C1A 93.9(5) . . ?
C5 S2A C1A 96.9(6) . . ?
C21 N1 C10 118.9(3) . . ?
C24 N2 C11 118.2(3) . . ?
S2 C1 S1 98.9(3) . . ?
C2 C1 S1 118.9(3) . . ?
C2 C1 S2 119.9(4) . . ?
C3 C1 S1 104.6(4) . . ?
C3 C1 S2 102.6(4) . . ?
C3 C1 C2 109.7(4) . . ?
S2A C1A S1A 95.5(6) . . ?
C3A C1A S1A 95.5(6) . . ?
C3A C1A S2A 97.6(6) . . ?
C3A C1A C4 105.9(7) . . ?
C4 C1A S1A 128.4(6) . . ?
C4 C1A S2A 126.2(6) . . ?
C1 C2 H2AA 109.5 . . ?
C1 C2 H2AB 109.5 . . ?
C1 C2 H2AC 109.5 . . ?
H2AA C2 H2AB 109.5 . . ?
H2AA C2 H2AC 109.5 . . ?
H2AB C2 H2AC 109.5 . . ?
H2BD C2 H2BE 109.5 . . ?
H2BD C2 H2BF 109.5 . . ?
H2BE C2 H2BF 109.5 . . ?
C3A C2 H2BD 109.5 . . ?
C3A C2 H2BE 109.5 . . ?
C3A C2 H2BF 109.5 . . ?
C1 C3 C4 111.9(4) . . ?
C1 C3 C7 107.5(4) . . ?
C1 C3 C14 106.1(4) . . ?
C7 C3 C4 114.5(4) . . ?
C7 C3 C14 102.0(3) . . ?
C14 C3 C4 114.0(4) . . ?
C1A C3A C2 109.3(6) . . ?
C1A C3A C7 101.1(6) . . ?
C1A C3A C14 101.9(7) . . ?
C7 C3A C2 121.1(6) . . ?
C14 C3A C2 123.5(6) . . ?
C14 C3A C7 96.4(5) . . ?
C1A C4 H4BD 109.5 . . ?
C1A C4 H4BE 109.5 . . ?
C1A C4 H4BF 109.5 . . ?
C3 C4 H4AA 109.5 . . ?
C3 C4 H4AB 109.5 . . ?
C3 C4 H4AC 109.5 . . ?
H4AA C4 H4AB 109.5 . . ?
H4AA C4 H4AC 109.5 . . ?
H4AB C4 H4AC 109.5 . . ?
H4BD C4 H4BE 109.5 . . ?
H4BD C4 H4BF 109.5 . . ?
H4BE C4 H4BF 109.5 . . ?
C6 C5 S2 124.6(3) . . ?
C6 C5 S2A 124.3(5) . . ?
C6 C5 C17 123.8(3) . . ?
C17 C5 S2 111.4(3) . . ?
C17 C5 S2A 111.2(4) . . ?
C5 C6 H6 118.2 . . ?
C5 C6 C7 123.7(3) . . ?
C7 C6 H6 118.2 . . ?
C6 C7 C3 118.3(3) . . ?
C6 C7 C3A 115.1(4) . . ?
C8 C7 C3 107.8(3) . . ?
C8 C7 C3A 104.6(4) . . ?
C8 C7 C6 133.7(3) . . ?
C7 C8 C9 130.9(3) . . ?
C7 C8 C13 109.5(3) . . ?
C9 C8 C13 119.6(3) . . ?
C10 C9 C8 118.9(3) . . ?
C19 C9 C8 124.4(3) . . ?
C19 C9 C10 116.6(3) . . ?
N1 C10 C9 122.9(3) . . ?
N1 C10 C11 116.4(3) . . ?
C9 C10 C11 120.7(3) . . ?
N2 C11 C10 116.1(3) . . ?
N2 C11 C12 122.9(3) . . ?
C12 C11 C10 121.0(3) . . ?
C11 C12 C13 119.2(3) . . ?
C22 C12 C11 116.8(3) . . ?
C22 C12 C13 123.9(3) . . ?
C12 C13 C8 119.8(3) . . ?
C14 C13 C8 109.4(3) . . ?
C14 C13 C12 130.7(3) . . ?
C13 C14 C3 107.9(3) . . ?
C13 C14 C3A 105.0(4) . . ?
C13 C14 C15 134.7(3) . . ?
C15 C14 C3 116.5(3) . . ?
C15 C14 C3A 116.6(4) . . ?
C14 C15 H15 117.8 . . ?
C16 C15 C14 124.4(3) . . ?
C16 C15 H15 117.8 . . ?
C15 C16 S1 125.2(3) . . ?
C15 C16 S1A 122.5(4) . . ?
C15 C16 C18 123.3(3) . . ?
C18 C16 S1 111.2(3) . . ?
C18 C16 S1A 113.7(4) . . ?
C5 C17 H17A 109.5 . . ?
C5 C17 H17B 109.5 . . ?
C5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C19 H19 119.9 . . ?
C20 C19 C9 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.6(3) . . ?
C21 C20 H20 120.7 . . ?
N1 C21 C20 122.7(3) . . ?
N1 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C12 C22 H22 119.8 . . ?
C23 C22 C12 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.9 . . ?
C22 C23 C24 118.2(3) . . ?
C24 C23 H23 120.9 . . ?
N2 C24 C23 123.7(3) . . ?
N2 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
H1A O1 H1B 93(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A N1 0.81(5) 2.35(5) 3.064(4) 147(4) . yes
O1 H1A N2 0.81(5) 2.34(5) 3.010(4) 140(4) . yes

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
S1 C1 C3 C4 -51.3(4) . . . . ?
S1 C1 C3 C7 -177.9(3) . . . . ?
S1 C1 C3 C14 73.6(4) . . . . ?
S2 C1 C3 C4 51.4(4) . . . . ?
S2 C1 C3 C7 -75.1(4) . . . . ?
S2 C1 C3 C14 176.3(3) . . . . ?
S2 C5 C6 C7 5.3(6) . . . . ?
S1A C1A C3A C2 49.3(7) . . . . ?
S1A C1A C3A C7 178.1(5) . . . . ?
S1A C1A C3A C14 -82.8(6) . . . . ?
S2A C1A C3A C2 -47.0(7) . . . . ?
S2A C1A C3A C7 81.8(6) . . . . ?
S2A C1A C3A C14 -179.2(6) . . . . ?
S2A C5 C6 C7 -10.0(7) . . . . ?
N1 C10 C11 N2 -5.9(4) . . . . ?
N1 C10 C11 C12 172.7(3) . . . . ?
N2 C11 C12 C13 -175.8(3) . . . . ?
N2 C11 C12 C22 0.8(5) . . . . ?
C1 S1 C16 C15 16.7(5) . . . . ?
C1 S1 C16 C18 -169.6(3) . . . . ?
C1 S2 C5 C6 -26.5(5) . . . . ?
C1 S2 C5 C17 157.8(3) . . . . ?
C1 C3 C7 C6 53.9(6) . . . . ?
C1 C3 C7 C8 -129.7(4) . . . . ?
C1 C3 C14 C13 128.6(4) . . . . ?
C1 C3 C14 C15 -61.1(5) . . . . ?
C1A S1A C16 C15 -36.9(5) . . . . ?
C1A S1A C16 C18 150.6(4) . . . . ?
C1A S2A C5 C6 27.8(6) . . . . ?
C1A S2A C5 C17 -161.5(4) . . . . ?
C1A C3A C7 C6 -66.4(7) . . . . ?
C1A C3A C7 C8 137.9(6) . . . . ?
C1A C3A C14 C13 -139.4(6) . . . . ?
C1A C3A C14 C15 59.2(7) . . . . ?
C2 C1 C3 C4 180.0(3) . . . . ?
C2 C1 C3 C7 53.5(4) . . . . ?
C2 C1 C3 C14 -55.1(4) . . . . ?
C2 C3A C7 C6 54.4(8) . . . . ?
C2 C3A C7 C8 -101.3(6) . . . . ?
C2 C3A C14 C13 97.6(7) . . . . ?
C2 C3A C14 C15 -63.7(8) . . . . ?
C3 C7 C8 C9 -163.8(4) . . . . ?
C3 C7 C8 C13 14.2(5) . . . . ?
C3 C14 C15 C16 21.7(7) . . . . ?
C3A C7 C8 C9 160.7(5) . . . . ?
C3A C7 C8 C13 -21.2(6) . . . . ?
C3A C14 C15 C16 -17.1(7) . . . . ?
C4 C1A C3A C2 -178.1(5) . . . . ?
C4 C1A C3A C7 -49.3(7) . . . . ?
C4 C1A C3A C14 49.7(7) . . . . ?
C4 C3 C7 C6 -71.1(5) . . . . ?
C4 C3 C7 C8 105.3(4) . . . . ?
C4 C3 C14 C13 -107.8(4) . . . . ?
C4 C3 C14 C15 62.5(5) . . . . ?
C5 C6 C7 C3 -14.3(7) . . . . ?
C5 C6 C7 C3A 23.9(7) . . . . ?
C5 C6 C7 C8 170.5(5) . . . . ?
C6 C7 C8 C9 11.7(9) . . . . ?
C6 C7 C8 C13 -170.2(5) . . . . ?
C7 C3 C14 C13 16.2(5) . . . . ?
C7 C3 C14 C15 -173.5(4) . . . . ?
C7 C3A C14 C13 -36.7(6) . . . . ?
C7 C3A C14 C15 162.0(4) . . . . ?
C7 C8 C9 C10 -174.5(4) . . . . ?
C7 C8 C9 C19 8.4(7) . . . . ?
C7 C8 C13 C12 173.5(4) . . . . ?
C7 C8 C13 C14 -3.5(5) . . . . ?
C8 C9 C10 N1 -179.5(3) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C8 C9 C19 C20 179.4(3) . . . . ?
C8 C13 C14 C3 -8.6(5) . . . . ?
C8 C13 C14 C3A 27.3(6) . . . . ?
C8 C13 C14 C15 -176.4(5) . . . . ?
C9 C8 C13 C12 -8.2(5) . . . . ?
C9 C8 C13 C14 174.8(4) . . . . ?
C9 C10 C11 N2 175.1(3) . . . . ?
C9 C10 C11 C12 -6.3(4) . . . . ?
C9 C19 C20 C21 -0.7(5) . . . . ?
C10 N1 C21 C20 1.3(5) . . . . ?
C10 C9 C19 C20 2.2(5) . . . . ?
C10 C11 C12 C13 5.7(4) . . . . ?
C10 C11 C12 C22 -177.7(3) . . . . ?
C11 N2 C24 C23 -1.0(7) . . . . ?
C11 C12 C13 C8 1.5(5) . . . . ?
C11 C12 C13 C14 177.8(4) . . . . ?
C11 C12 C22 C23 -0.2(5) . . . . ?
C12 C13 C14 C3 174.8(4) . . . . ?
C12 C13 C14 C3A -149.3(5) . . . . ?
C12 C13 C14 C15 7.0(9) . . . . ?
C12 C22 C23 C24 -0.9(6) . . . . ?
C13 C8 C9 C10 7.6(5) . . . . ?
C13 C8 C9 C19 -169.5(3) . . . . ?
C13 C12 C22 C23 176.2(4) . . . . ?
C13 C14 C15 C16 -171.3(5) . . . . ?
C14 C3 C7 C6 165.3(4) . . . . ?
C14 C3 C7 C8 -18.3(5) . . . . ?
C14 C3A C7 C6 -169.8(4) . . . . ?
C14 C3A C7 C8 34.5(6) . . . . ?
C14 C15 C16 S1 -2.6(7) . . . . ?
C14 C15 C16 S1A 12.6(7) . . . . ?
C14 C15 C16 C18 -175.6(4) . . . . ?
C17 C5 C6 C7 -179.6(4) . . . . ?
C19 C9 C10 N1 -2.2(4) . . . . ?
C19 C9 C10 C11 176.8(3) . . . . ?
C19 C20 C21 N1 -1.1(5) . . . . ?
C21 N1 C10 C9 0.4(4) . . . . ?
C21 N1 C10 C11 -178.6(3) . . . . ?
C22 C12 C13 C8 -174.8(3) . . . . ?
C22 C12 C13 C14 1.5(6) . . . . ?
C22 C23 C24 N2 1.5(7) . . . . ?
C24 N2 C11 C10 178.3(4) . . . . ?
C24 N2 C11 C12 -0.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mmk2004_273k
_database_code_depnum_ccdc_archive 'CCDC 2035358'
loop_
_audit_author_name
_audit_author_address
'Frank W. Heinemann'
;Friedrich Alexander Universitaet Erlangen Nuernberg
Germany
;
_audit_update_record             
;
2020-10-05 deposited with the CCDC.	2021-02-27 downloaded from the CCDC.
;
_audit_creation_date             2020-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H36 B2 Fe N10 S2, 2(C7 H8)'
_chemical_formula_sum            'C50 H52 B2 Fe N10 S2'
_chemical_formula_weight         934.60
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.0723(7)
_cell_length_b                   20.5790(7)
_cell_length_c                   13.5331(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.072(2)
_cell_angle_gamma                90
_cell_volume                     4811.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.52
_cell_measurement_theta_min      3.08
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0785 before and 0.0560 after correction.
The Ratio of minimum to maximum transmission is 0.9322.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            80308
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.875
_diffrn_reflns_theta_min         1.979
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_source         'ImuS high brilliance micro-focus tube'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_measurement_device_type  'Bruker Kappa ImuS Duo Photon II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4305
_reflns_number_total             5701
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_structure_solution    'SHELX XT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5701
_refine_ls_number_restraints     237
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.135
_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)+(0.0538P)²+6.8647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1613
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H,H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Shared sites
{C106, C116}
3. Uiso/Uaniso restraints and constraints
C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106 \\sim C107 \\sim
C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116 \\sim C117: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C106) = Uanis(C116)
4. Same fragment restrains
{C101, C102, C103, C104, C105, C106, C107} sigma for 1-2: 0.02, 1-3: 0.04
as
{C111, C112, C113, C114, C115, C116, C117}
5. Others
 Sof(C111)=Sof(H111)=Sof(C112)=Sof(H112)=Sof(C113)=Sof(H113)=Sof(C114)=
 Sof(H114)=Sof(C115)=Sof(H115)=Sof(C116)=Sof(C117)=Sof(H11A)=Sof(H11B)=
 Sof(H11C)=1-FVAR(1)
 Sof(C101)=Sof(H101)=Sof(C102)=Sof(H102)=Sof(C103)=Sof(H103)=Sof(C104)=
 Sof(H104)=Sof(C105)=Sof(H105)=Sof(C106)=Sof(C107)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=FVAR(1)
 Fixed Sof: S1(0.5) S1A(0.5) C11(0.5) H12A(0.5) H12B(0.5) H12C(0.5) H12D(0.5)
 H12E(0.5) H12F(0.5) C13(0.5)
6.a Secondary CH2 refined with riding coordinates:
 B1(H1A,H1B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C101(H101), C102(H102), C103(H103), C104(H104), C105(H105),
  C111(H111), C112(H112), C113(H113), C114(H114), C115(H115)
6.c Fitted hexagon refined as free rotating group:
 C101(C102,C103,C104,C105,C106), C111(C112,C113,C114,C115,C116)
6.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C12(H12D,H12E,H12F), C107(H10D,H10E,
 H10F), C117(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.500000 0.83555(2) 0.750000 0.05036(18) Uani 1 2 d S T P . .
S1 S 0.4394(3) 0.3596(2) 0.6541(4) 0.0844(11) Uani 0.5 1 d . . . A 1
S1A S 0.4622(3) 0.3599(2) 0.6317(4) 0.0804(11) Uani 0.5 1 d . . . A 2
N1 N 0.44772(13) 0.75127(10) 0.65765(15) 0.0536(5) Uani 1 1 d . . . . .
N2 N 0.56238(12) 0.91000(11) 0.85165(17) 0.0533(5) Uani 1 1 d . . . . .
N3 N 0.63006(13) 0.93499(12) 0.84322(19) 0.0614(6) Uani 1 1 d . . . . .
N4 N 0.65625(14) 0.86902(13) 0.6987(2) 0.0681(7) Uani 1 1 d . . . . .
N5 N 0.58858(13) 0.83522(12) 0.66684(18) 0.0609(6) Uani 1 1 d . . . . .
B1 B 0.6894(2) 0.8925(2) 0.8125(3) 0.0796(11) Uani 1 1 d . . . . .
H1A H 0.702260 0.855173 0.858140 0.096 Uiso 1 1 calc R . . . .
H1B H 0.736419 0.917190 0.819818 0.096 Uiso 1 1 calc R . . . .
C1 C 0.47178(14) 0.69224(12) 0.69793(17) 0.0477(5) Uani 1 1 d . . . . .
C2 C 0.39659(17) 0.75460(14) 0.5640(2) 0.0623(7) Uani 1 1 d . . . . .
H2 H 0.380416 0.795267 0.535957 0.075 Uiso 1 1 calc R . . . .
C3 C 0.36693(18) 0.70018(15) 0.5075(2) 0.0681(8) Uani 1 1 d . . . . .
H3 H 0.331120 0.704021 0.442442 0.082 Uiso 1 1 calc R . . . .
C4 C 0.39079(18) 0.64036(14) 0.54811(19) 0.0628(7) Uani 1 1 d . . . . .
H4 H 0.370769 0.603190 0.510680 0.075 Uiso 1 1 calc R . . . .
C5 C 0.44542(16) 0.63446(12) 0.64617(18) 0.0518(6) Uani 1 1 d . . . . .
C6 C 0.4731(2) 0.57312(13) 0.69634(19) 0.0646(8) Uani 1 1 d . . . . .
C7 C 0.4577(3) 0.51054(15) 0.6631(2) 0.0880(12) Uani 1 1 d . . . . .
C8 C 0.4130(3) 0.48083(15) 0.5685(2) 0.0862(11) Uani 1 1 d . . . . .
H8 H 0.386756 0.508016 0.514709 0.103 Uiso 1 1 calc R . . . .
C9 C 0.4065(2) 0.41735(15) 0.5526(2) 0.0682(8) Uani 1 1 d . . . . .
C10 C 0.3602(3) 0.38741(19) 0.4528(3) 0.0961(12) Uani 1 1 d . . . . .
H10A H 0.319339 0.361523 0.464428 0.144 Uiso 1 1 calc GR . . . .
H10B H 0.393185 0.360416 0.426078 0.144 Uiso 1 1 calc GR . . . .
H10C H 0.338314 0.421087 0.403835 0.144 Uiso 1 1 calc GR . . . .
C11 C 0.4763(3) 0.4115(3) 0.7672(5) 0.0596(13) Uani 0.5 1 d . . . . .
C12 C 0.40806(19) 0.43911(17) 0.7996(3) 0.0741(9) Uani 1 1 d . . . . .
H12A H 0.381709 0.471217 0.750291 0.111 Uiso 0.5 1 calc GR . . B 1
H12B H 0.426932 0.458726 0.866637 0.111 Uiso 0.5 1 calc GR . . B 1
H12C H 0.372829 0.404651 0.801985 0.111 Uiso 0.5 1 calc GR . . B 1
H12D H 0.419292 0.483046 0.822996 0.111 Uiso 0.5 1 calc GR . . C 2
H12E H 0.399940 0.413184 0.854431 0.111 Uiso 0.5 1 calc GR . . C 2
H12F H 0.362239 0.438365 0.741486 0.111 Uiso 0.5 1 calc GR . . C 2
C13 C 0.5247(3) 0.4666(2) 0.7410(4) 0.0487(11) Uani 0.5 1 d . . . A .
C14 C 0.5823(2) 0.81571(16) 0.5708(2) 0.0718(8) Uani 1 1 d . . . . .
H14 H 0.541012 0.791792 0.529592 0.086 Uiso 1 1 calc R . . . .
C15 C 0.6452(2) 0.83578(19) 0.5406(3) 0.0842(10) Uani 1 1 d . . . . .
H15 H 0.654702 0.828158 0.477735 0.101 Uiso 1 1 calc R . . . .
C16 C 0.6903(2) 0.8692(2) 0.6233(3) 0.0825(10) Uani 1 1 d . . . . .
H16 H 0.737272 0.888998 0.626732 0.099 Uiso 1 1 calc R . . . .
C17 C 0.6343(2) 0.99739(17) 0.8721(3) 0.0826(10) Uani 1 1 d . . . . .
H17 H 0.674937 1.025274 0.872981 0.099 Uiso 1 1 calc R . . . .
C18 C 0.5707(2) 1.01408(17) 0.9000(3) 0.0837(10) Uani 1 1 d . . . . .
H18 H 0.559035 1.054223 0.923280 0.100 Uiso 1 1 calc R . . . .
C19 C 0.52736(18) 0.95810(15) 0.8860(2) 0.0639(7) Uani 1 1 d . . . . .
H19 H 0.479747 0.954343 0.898914 0.077 Uiso 1 1 calc R . . . .
C101 C 0.1218(2) 0.3661(3) 0.1804(5) 0.114(2) Uani 0.522(7) 1 d D U . D 1
H101 H 0.080549 0.394518 0.155232 0.136 Uiso 0.522(7) 1 calc R . . D 1
C102 C 0.1106(3) 0.3077(3) 0.2255(7) 0.126(2) Uani 0.522(7) 1 d DG U . D 1
H102 H 0.061805 0.297038 0.230607 0.151 Uiso 0.522(7) 1 calc R . . D 1
C103 C 0.1722(4) 0.2652(2) 0.2631(6) 0.105(2) Uani 0.522(7) 1 d DG U . D 1
H103 H 0.164707 0.226113 0.293321 0.126 Uiso 0.522(7) 1 calc R . . D 1
C104 C 0.2451(4) 0.2811(2) 0.2555(5) 0.091(2) Uani 0.522(7) 1 d DG U . D 1
H104 H 0.286356 0.252668 0.280662 0.110 Uiso 0.522(7) 1 calc R . . D 1
C105 C 0.2563(2) 0.3395(3) 0.2104(5) 0.100(2) Uani 0.522(7) 1 d DG U . D 1
H105 H 0.305102 0.350149 0.205288 0.120 Uiso 0.522(7) 1 calc R . . D 1
C106 C 0.1947(2) 0.38200(18) 0.1728(3) 0.0980(11) Uani 0.522(7) 1 d DG U . D 1
C107 C 0.1985(8) 0.4460(5) 0.1288(9) 0.137(4) Uani 0.522(7) 1 d D U . D 1
H10D H 0.219242 0.442212 0.071406 0.205 Uiso 0.522(7) 1 calc GR . . D 1
H10E H 0.231285 0.473740 0.180454 0.205 Uiso 0.522(7) 1 calc GR . . D 1
H10F H 0.147454 0.464359 0.105601 0.205 Uiso 0.522(7) 1 calc GR . . D 1
C111 C 0.1220(4) 0.3914(3) 0.1575(7) 0.111(2) Uani 0.478(7) 1 d D U . D 2
H111 H 0.097236 0.428410 0.124351 0.133 Uiso 0.478(7) 1 calc R . . D 2
C112 C 0.0822(3) 0.3433(4) 0.1932(7) 0.121(3) Uani 0.478(7) 1 d DG U . D 2
H112 H 0.029881 0.348652 0.186854 0.145 Uiso 0.478(7) 1 calc R . . D 2
C113 C 0.1205(5) 0.2874(4) 0.2384(8) 0.116(2) Uani 0.478(7) 1 d DG U . D 2
H113 H 0.093872 0.255214 0.262213 0.139 Uiso 0.478(7) 1 calc R . . D 2
C114 C 0.1987(5) 0.2794(3) 0.2478(7) 0.113(2) Uani 0.478(7) 1 d DG U . D 2
H114 H 0.224331 0.241956 0.278058 0.135 Uiso 0.478(7) 1 calc R . . D 2
C115 C 0.2385(3) 0.3275(4) 0.2122(8) 0.097(2) Uani 0.478(7) 1 d DG U . D 2
H115 H 0.290245 0.323355 0.214559 0.116 Uiso 0.478(7) 1 calc R . . D 2
C116 C 0.1947(2) 0.38200(18) 0.1728(3) 0.0980(11) Uani 0.478(7) 1 d DG U . D 2
C117 C 0.2463(8) 0.4295(7) 0.1399(12) 0.140(4) Uani 0.478(7) 1 d D U . D 2
H11A H 0.299371 0.416990 0.169431 0.209 Uiso 0.478(7) 1 calc GR . . D 2
H11B H 0.238456 0.472235 0.163288 0.209 Uiso 0.478(7) 1 calc GR . . D 2
H11C H 0.233868 0.429428 0.065847 0.209 Uiso 0.478(7) 1 calc GR . . D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Fe1 N1 2.184(2) 2_656 ?
Fe1 N1 2.184(2) . ?
Fe1 N2 2.145(2) 2_656 ?
Fe1 N2 2.145(2) . ?
Fe1 N5 2.211(2) 2_656 ?
Fe1 N5 2.211(2) . ?
S1 C9 1.781(6) . ?
S1 C11 1.825(8) . ?
S1 C11 1.908(8) 2_656 ?
S1A C9 1.710(7) . ?
S1A C11 1.828(8) 2_656 ?
S1A C11 2.070(7) . ?
N1 C1 1.350(3) . ?
N1 C2 1.333(3) . ?
N2 N3 1.362(3) . ?
N2 C19 1.330(4) . ?
N3 B1 1.533(5) . ?
N3 C17 1.338(4) . ?
N4 N5 1.362(3) . ?
N4 B1 1.556(5) . ?
N4 C16 1.338(4) . ?
N5 C14 1.333(4) . ?
B1 H1A 0.9700 . ?
B1 H1B 0.9700 . ?
C1 C1 1.477(4) 2_656 ?
C1 C5 1.391(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.408(3) . ?
C5 C6 1.451(4) . ?
C6 C6 1.492(5) 2_656 ?
C6 C7 1.366(4) . ?
C7 C8 1.434(4) . ?
C7 C13 1.537(6) 2_656 ?
C7 C13 1.627(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.323(4) . ?
C9 C10 1.497(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C11 1.090(11) 2_656 ?
C11 C12 1.533(6) . ?
C11 C13 1.138(7) 2_656 ?
C11 C13 1.536(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 H12D 0.9600 . ?
C12 H12E 0.9600 . ?
C12 H12F 0.9600 . ?
C13 C13 0.993(9) 2_656 ?
C14 H14 0.9300 . ?
C14 C15 1.379(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.361(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.354(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(4) . ?
C19 H19 0.9300 . ?
C101 H101 0.9300 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 H102 0.9300 . ?
C102 C103 1.3900 . ?
C103 H103 0.9300 . ?
C103 C104 1.3900 . ?
C104 H104 0.9300 . ?
C104 C105 1.3900 . ?
C105 H105 0.9300 . ?
C105 C106 1.3900 . ?
C106 C107 1.456(9) . ?
C107 H10D 0.9600 . ?
C107 H10E 0.9600 . ?
C107 H10F 0.9600 . ?
C111 H111 0.9300 . ?
C111 C112 1.3900 . ?
C111 C116 1.283(8) . ?
C112 H112 0.9300 . ?
C112 C113 1.3900 . ?
C113 H113 0.9300 . ?
C113 C114 1.3900 . ?
C114 H114 0.9300 . ?
C114 C115 1.3900 . ?
C115 H115 0.9300 . ?
C115 C116 1.387(8) . ?
C116 C117 1.505(11) . ?
C117 H11A 0.9600 . ?
C117 H11B 0.9600 . ?
C117 H11C 0.9600 . ?

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
N1 Fe1 N1 74.84(10) . 2_656 ?
N1 Fe1 N5 87.85(9) 2_656 2_656 ?
N1 Fe1 N5 91.86(9) 2_656 . ?
N1 Fe1 N5 91.87(9) . 2_656 ?
N1 Fe1 N5 87.85(9) . . ?
N2 Fe1 N1 172.74(8) 2_656 2_656 ?
N2 Fe1 N1 98.21(8) . 2_656 ?
N2 Fe1 N1 98.20(8) 2_656 . ?
N2 Fe1 N1 172.74(8) . . ?
N2 Fe1 N2 88.82(12) . 2_656 ?
N2 Fe1 N5 90.34(9) 2_656 2_656 ?
N2 Fe1 N5 89.91(8) . 2_656 ?
N2 Fe1 N5 89.91(9) 2_656 . ?
N2 Fe1 N5 90.34(9) . . ?
N5 Fe1 N5 179.64(13) 2_656 . ?
C9 S1 C11 95.1(3) . 2_656 ?
C9 S1 C11 102.3(3) . . ?
C11 S1 C11 33.9(3) . 2_656 ?
C9 S1A C11 100.6(3) . 2_656 ?
C9 S1A C11 95.5(3) . . ?
C11 S1A C11 31.7(3) 2_656 . ?
C1 N1 Fe1 116.72(15) . . ?
C2 N1 Fe1 124.46(18) . . ?
C2 N1 C1 118.8(2) . . ?
N3 N2 Fe1 122.12(17) . . ?
C19 N2 Fe1 122.78(18) . . ?
C19 N2 N3 106.2(2) . . ?
N2 N3 B1 121.6(3) . . ?
C17 N3 N2 108.2(3) . . ?
C17 N3 B1 130.0(3) . . ?
N5 N4 B1 121.4(3) . . ?
C16 N4 N5 109.3(3) . . ?
C16 N4 B1 128.6(3) . . ?
N4 N5 Fe1 123.63(18) . . ?
C14 N5 Fe1 129.1(2) . . ?
C14 N5 N4 105.9(3) . . ?
N3 B1 N4 110.4(2) . . ?
N3 B1 H1A 109.6 . . ?
N3 B1 H1B 109.6 . . ?
N4 B1 H1A 109.6 . . ?
N4 B1 H1B 109.6 . . ?
H1A B1 H1B 108.1 . . ?
N1 C1 C1 115.82(13) . 2_656 ?
N1 C1 C5 122.9(2) . . ?
C5 C1 C1 121.25(14) . 2_656 ?
N1 C2 H2 118.8 . . ?
N1 C2 C3 122.4(3) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C1 C5 C4 116.3(2) . . ?
C1 C5 C6 119.2(2) . . ?
C4 C5 C6 124.5(2) . . ?
C5 C6 C6 119.49(14) . 2_656 ?
C7 C6 C5 131.1(3) . . ?
C7 C6 C6 109.43(17) . 2_656 ?
C6 C7 C8 134.7(3) . . ?
C6 C7 C13 105.6(3) . . ?
C6 C7 C13 107.7(3) . 2_656 ?
C8 C7 C13 117.3(3) . . ?
C8 C7 C13 115.2(3) . 2_656 ?
C13 C7 C13 36.4(3) 2_656 . ?
C7 C8 H8 117.8 . . ?
C9 C8 C7 124.4(3) . . ?
C9 C8 H8 117.8 . . ?
C8 C9 S1 122.6(3) . . ?
C8 C9 S1A 125.0(3) . . ?
C8 C9 C10 123.5(3) . . ?
C10 C9 S1 113.2(3) . . ?
C10 C9 S1A 110.5(3) . . ?
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 . . ?
S1 C11 S1 100.1(4) . 2_656 ?
S1 C11 S1A 106.2(3) . 2_656 ?
S1A C11 S1A 104.7(4) 2_656 . ?
C11 C11 S1 68.9(5) 2_656 2_656 ?
C11 C11 S1 77.3(5) 2_656 . ?
C11 C11 S1A 86.4(6) 2_656 2_656 ?
C11 C11 S1A 61.8(5) 2_656 . ?
C11 C11 C12 157.2(3) 2_656 . ?
C11 C11 C13 87.1(4) 2_656 2_656 ?
C11 C11 C13 47.7(3) 2_656 . ?
C12 C11 S1 128.7(4) . 2_656 ?
C12 C11 S1 109.3(4) . . ?
C12 C11 S1A 111.4(4) . 2_656 ?
C12 C11 S1A 122.9(4) . . ?
C12 C11 C13 110.7(4) . . ?
C13 C11 S1 109.3(4) . . ?
C13 C11 S1 126.8(5) 2_656 2_656 ?
C13 C11 S1 120.6(5) 2_656 . ?
C13 C11 S1 97.3(4) . 2_656 ?
C13 C11 S1A 129.8(6) 2_656 2_656 ?
C13 C11 S1A 96.0(3) . . ?
C13 C11 S1A 115.5(5) 2_656 . ?
C13 C11 S1A 109.8(4) . 2_656 ?
C13 C11 C12 70.6(4) 2_656 . ?
C13 C11 C13 40.2(4) 2_656 . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
C11 C12 H12D 109.5 . . ?
C11 C12 H12E 109.5 . . ?
C11 C12 H12F 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C7 C13 C7 98.7(3) 2_656 . ?
C7 C13 C12 121.0(4) 2_656 2_656 ?
C11 C13 C7 101.2(4) . . ?
C11 C13 C7 103.2(4) . 2_656 ?
C11 C13 C7 120.2(5) 2_656 . ?
C11 C13 C7 131.4(5) 2_656 2_656 ?
C11 C13 C11 45.1(5) 2_656 . ?
C11 C13 C12 66.5(4) 2_656 2_656 ?
C11 C13 C12 111.4(4) . 2_656 ?
C12 C13 C7 118.5(4) 2_656 . ?
C13 C13 C7 66.9(5) 2_656 . ?
C13 C13 C7 76.7(5) 2_656 2_656 ?
C13 C13 C11 92.0(4) 2_656 2_656 ?
C13 C13 C11 47.8(3) 2_656 . ?
C13 C13 C12 157.8(3) 2_656 2_656 ?
N5 C14 H14 124.6 . . ?
N5 C14 C15 110.9(3) . . ?
C15 C14 H14 124.6 . . ?
C14 C15 H15 127.6 . . ?
C16 C15 C14 104.8(3) . . ?
C16 C15 H15 127.6 . . ?
N4 C16 C15 109.1(3) . . ?
N4 C16 H16 125.5 . . ?
C15 C16 H16 125.5 . . ?
N3 C17 H17 124.9 . . ?
N3 C17 C18 110.2(3) . . ?
C18 C17 H17 124.9 . . ?
C17 C18 H18 127.9 . . ?
C17 C18 C19 104.2(3) . . ?
C19 C18 H18 127.9 . . ?
N2 C19 C18 111.2(3) . . ?
N2 C19 H19 124.4 . . ?
C18 C19 H19 124.4 . . ?
C102 C101 H101 120.0 . . ?
C102 C101 C106 120.0 . . ?
C106 C101 H101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C102 C103 C104 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C104 C105 H105 120.0 . . ?
C104 C105 C106 120.0 . . ?
C106 C105 H105 120.0 . . ?
C101 C106 C107 113.8(7) . . ?
C105 C106 C101 120.0 . . ?
C105 C106 C107 126.2(7) . . ?
C106 C107 H10D 109.5 . . ?
C106 C107 H10E 109.5 . . ?
C106 C107 H10F 109.5 . . ?
H10D C107 H10E 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C112 C111 H111 121.7 . . ?
C112 C111 C116 116.6(3) . . ?
C116 C111 H111 121.7 . . ?
C111 C112 H112 120.0 . . ?
C111 C112 C113 120.0 . . ?
C113 C112 H112 120.0 . . ?
C112 C113 H113 120.0 . . ?
C114 C113 C112 120.0 . . ?
C114 C113 H113 120.0 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C114 C115 H115 122.8 . . ?
C114 C115 C116 114.4(3) . . ?
C116 C115 H115 122.8 . . ?
C111 C116 C117 123.3(7) . . ?
C115 C116 C111 128.7(6) . . ?
C115 C116 C117 107.8(7) . . ?
C116 C117 H11A 109.5 . . ?
C116 C117 H11B 109.5 . . ?
C116 C117 H11C 109.5 . . ?
H11A C117 H11B 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?

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
Fe1 N1 C1 C1 2.6(4) . . . 2_656 ?
Fe1 N1 C1 C5 -177.8(2) . . . . ?
Fe1 N1 C2 C3 178.0(2) . . . . ?
Fe1 N2 N3 B1 -36.1(3) . . . . ?
Fe1 N2 N3 C17 147.8(2) . . . . ?
Fe1 N2 C19 C18 -147.7(2) . . . . ?
Fe1 N5 C14 C15 167.4(2) . . . . ?
S1 C11 C13 C7 174.4(3) 2_656 . . . ?
S1 C11 C13 C7 -83.8(4) 2_656 . . 2_656 ?
S1 C11 C13 C7 172.8(4) . . . 2_656 ?
S1 C11 C13 C7 71.0(4) . . . . ?
S1 C11 C13 C11 -50.7(6) . . . 2_656 ?
S1 C11 C13 C11 52.6(6) 2_656 . . 2_656 ?
S1 C11 C13 C12 -55.8(5) . . . 2_656 ?
S1 C11 C13 C12 47.6(4) 2_656 . . 2_656 ?
S1 C11 C13 C13 115.0(8) . . . 2_656 ?
S1 C11 C13 C13 -141.6(8) 2_656 . . 2_656 ?
S1A C11 C13 C7 -179.1(3) . . . 2_656 ?
S1A C11 C13 C7 -172.8(3) 2_656 . . . ?
S1A C11 C13 C7 79.1(3) . . . . ?
S1A C11 C13 C7 -71.1(4) 2_656 . . 2_656 ?
S1A C11 C13 C11 -42.6(6) . . . 2_656 ?
S1A C11 C13 C11 65.4(6) 2_656 . . 2_656 ?
S1A C11 C13 C12 60.3(5) 2_656 . . 2_656 ?
S1A C11 C13 C12 -47.7(4) . . . 2_656 ?
S1A C11 C13 C13 123.1(7) . . . 2_656 ?
S1A C11 C13 C13 -128.9(8) 2_656 . . 2_656 ?
N1 C1 C5 C4 -0.5(4) . . . . ?
N1 C1 C5 C6 -178.6(3) . . . . ?
N1 C2 C3 C4 -0.3(5) . . . . ?
N2 N3 B1 N4 67.0(4) . . . . ?
N2 N3 C17 C18 0.3(4) . . . . ?
N3 N2 C19 C18 0.1(3) . . . . ?
N3 C17 C18 C19 -0.2(4) . . . . ?
N4 N5 C14 C15 0.7(3) . . . . ?
N5 N4 B1 N3 -56.7(4) . . . . ?
N5 N4 C16 C15 0.3(4) . . . . ?
N5 C14 C15 C16 -0.5(4) . . . . ?
B1 N3 C17 C18 -175.4(3) . . . . ?
B1 N4 N5 Fe1 20.1(4) . . . . ?
B1 N4 N5 C14 -172.2(3) . . . . ?
B1 N4 C16 C15 171.2(3) . . . . ?
C1 N1 C2 C3 0.7(5) . . . . ?
C1 C1 C5 C4 179.0(3) 2_656 . . . ?
C1 C1 C5 C6 1.0(5) 2_656 . . . ?
C1 C5 C6 C6 2.3(5) . . . 2_656 ?
C1 C5 C6 C7 -179.0(4) . . . . ?
C2 N1 C1 C1 -179.8(3) . . . 2_656 ?
C2 N1 C1 C5 -0.2(4) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C3 C4 C5 C1 0.9(5) . . . . ?
C3 C4 C5 C6 178.8(3) . . . . ?
C4 C5 C6 C6 -175.6(4) . . . 2_656 ?
C4 C5 C6 C7 3.1(6) . . . . ?
C5 C6 C7 C8 3.1(8) . . . . ?
C5 C6 C7 C13 -157.7(4) . . . 2_656 ?
C5 C6 C7 C13 164.3(4) . . . . ?
C6 C6 C7 C8 -178.1(5) 2_656 . . . ?
C6 C6 C7 C13 21.1(5) 2_656 . . 2_656 ?
C6 C6 C7 C13 -16.9(5) 2_656 . . . ?
C6 C7 C8 C9 179.4(5) . . . . ?
C6 C7 C13 C7 27.4(3) . . . 2_656 ?
C6 C7 C13 C11 132.8(4) . . . . ?
C6 C7 C13 C11 177.0(5) . . . 2_656 ?
C6 C7 C13 C12 -105.1(4) . . . 2_656 ?
C6 C7 C13 C13 98.8(4) . . . 2_656 ?
C7 C8 C9 S1 10.9(6) . . . . ?
C7 C8 C9 S1A -11.8(6) . . . . ?
C7 C8 C9 C10 -179.3(4) . . . . ?
C8 C7 C13 C7 -167.6(5) . . . 2_656 ?
C8 C7 C13 C11 -62.2(5) . . . . ?
C8 C7 C13 C11 -18.0(7) . . . 2_656 ?
C8 C7 C13 C12 59.9(5) . . . 2_656 ?
C8 C7 C13 C13 -96.2(5) . . . 2_656 ?
C9 S1 C11 S1 -146.0(3) . . . 2_656 ?
C9 S1 C11 C11 -80.6(4) . . . 2_656 ?
C9 S1 C11 C12 76.7(4) . . . . ?
C9 S1 C11 C13 -1.7(6) . . . 2_656 ?
C9 S1 C11 C13 -44.6(4) . . . . ?
C11 S1 C9 C8 1.2(5) . . . . ?
C11 S1 C9 C8 -32.3(4) 2_656 . . . ?
C11 S1 C9 C10 -169.7(3) . . . . ?
C11 S1 C9 C10 156.9(3) 2_656 . . . ?
C11 S1 C11 S1 -65.4(4) 2_656 . . 2_656 ?
C11 S1 C11 C12 157.2(6) 2_656 . . . ?
C11 S1 C11 C13 78.8(5) 2_656 . . 2_656 ?
C11 S1 C11 C13 36.0(4) 2_656 . . . ?
C11 S1A C9 C8 32.5(4) . . . . ?
C11 S1A C9 C8 0.9(4) 2_656 . . . ?
C11 S1A C9 C10 169.8(3) 2_656 . . . ?
C11 S1A C9 C10 -158.6(3) . . . . ?
C11 C11 C13 C7 -136.4(8) 2_656 . . 2_656 ?
C11 C11 C13 C7 121.8(7) 2_656 . . . ?
C11 C11 C13 C12 -5.1(8) 2_656 . . 2_656 ?
C11 C11 C13 C13 165.7(12) 2_656 . . 2_656 ?
C12 C11 C13 C7 -49.4(5) . . . . ?
C12 C11 C13 C7 52.4(5) . . . 2_656 ?
C12 C11 C13 C11 -171.2(10) . . . 2_656 ?
C12 C11 C13 C12 -176.2(3) . . . 2_656 ?
C12 C11 C13 C13 -5.4(7) . . . 2_656 ?
C13 C7 C8 C9 -20.8(7) 2_656 . . . ?
C13 C7 C8 C9 19.9(6) . . . . ?
C13 C7 C13 C7 -71.4(5) 2_656 . . 2_656 ?
C13 C7 C13 C11 34.0(4) 2_656 . . . ?
C13 C7 C13 C11 78.2(5) 2_656 . . 2_656 ?
C13 C7 C13 C12 156.1(6) 2_656 . . 2_656 ?
C13 C11 C13 C7 57.8(6) 2_656 . . 2_656 ?
C13 C11 C13 C7 -44.0(6) 2_656 . . . ?
C13 C11 C13 C11 -165.7(12) 2_656 . . 2_656 ?
C13 C11 C13 C12 -170.8(9) 2_656 . . 2_656 ?
C14 C15 C16 N4 0.1(4) . . . . ?
C16 N4 N5 Fe1 -168.3(2) . . . . ?
C16 N4 N5 C14 -0.6(3) . . . . ?
C16 N4 B1 N3 133.4(3) . . . . ?
C17 N3 B1 N4 -117.9(4) . . . . ?
C17 C18 C19 N2 0.0(4) . . . . ?
C19 N2 N3 B1 175.8(3) . . . . ?
C19 N2 N3 C17 -0.3(3) . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C101 C106 C105 0.0 . . . . ?
C102 C101 C106 C107 -176.9(7) . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C104 C105 C106 C107 176.5(8) . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C111 C116 C115 6.3(14) . . . . ?
C112 C111 C116 C117 -179.4(8) . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C116 2.6(6) . . . . ?
C114 C115 C116 C111 -6.2(14) . . . . ?
C114 C115 C116 C117 178.9(8) . . . . ?
C116 C111 C112 C113 -2.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'




#===END OF ALL DATA

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mmk2004_100k
_database_code_depnum_ccdc_archive 'CCDC 2035357'
loop_
_audit_author_name
_audit_author_address
'Frank W. Heinemann'
;Friedrich Alexander Universitaet Erlangen Nuernberg
Germany
;
_audit_update_record             
;
2020-10-05 deposited with the CCDC.	2021-02-27 downloaded from the CCDC.
;
_audit_creation_date             2020-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H36 B2 Fe N10 S2, 2(C7 H8)'
_chemical_formula_sum            'C50 H52 B2 Fe N10 S2'
_chemical_formula_weight         934.60
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2188(8)
_cell_length_b                   13.3326(8)
_cell_length_c                   13.6012(8)
_cell_angle_alpha                100.534(2)
_cell_angle_beta                 96.772(2)
_cell_angle_gamma                100.648(2)
_cell_volume                     2287.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9603
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0866 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.9550.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            81250
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.032
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_source         'ImuS high brilliance micro-focus tube'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_measurement_device_type  'Bruker Kappa ImuS Duo Photon II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9734
_reflns_number_total             11332
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_structure_solution    'SHELX XT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         11332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.096
_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)+(0.0402P)²+3.1547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1289
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H,H) groups, All C(H) groups, All C(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(S1A)=Sof(S2A)=Sof(C21A)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C23A)=Sof(H24D)=
 Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(S1)=Sof(S2)=Sof(C21)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23)=Sof(H24A)=
 Sof(H24B)=Sof(H24C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 B1(H1A,H1B), B2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C14(H14), C18(H18),
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36), C101(H101), C102(H102), C103(H103),
 C104(H104), C105(H105), C201(H201), C202(H202), C203(H203), C204(H204),
 C205(H205)
3.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C22(H22D,H22E,
 H22F), C24(H24A,H24B,H24C), C24(H24D,H24E,H24F), C107(H10A,H10B,H10C),
 C207(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.84317(2) 0.75208(2) 0.17160(2) 0.01946(8) Uani 1 1 d . . . . .
S1 S 0.3325(2) 0.6465(3) 0.6183(2) 0.0349(6) Uani 0.512(6) 1 d . . P A 1
S2 S 0.4396(2) 0.8597(2) 0.71881(18) 0.0411(6) Uani 0.512(6) 1 d . . P A 1
S1A S 0.3095(3) 0.6665(2) 0.5957(3) 0.0369(6) Uani 0.488(6) 1 d . . P A 2
S2A S 0.41201(19) 0.88270(16) 0.6871(2) 0.0355(6) Uani 0.488(6) 1 d . . P A 2
N1 N 0.71810(14) 0.66467(13) 0.19846(14) 0.0224(4) Uani 1 1 d . . . . .
N2 N 0.82857(14) 0.84121(13) 0.29813(14) 0.0225(4) Uani 1 1 d . . . . .
N3 N 0.85430(13) 0.65822(13) 0.04185(13) 0.0211(3) Uani 1 1 d . . . . .
N4 N 0.79822(15) 0.65396(15) -0.05018(14) 0.0274(4) Uani 1 1 d . . . . .
N5 N 0.71050(14) 0.80311(15) -0.00124(15) 0.0280(4) Uani 1 1 d . . . . .
N6 N 0.75662(14) 0.83374(14) 0.09776(14) 0.0251(4) Uani 1 1 d . . . . .
N7 N 0.92950(14) 0.67064(14) 0.24701(13) 0.0224(4) Uani 1 1 d . . . . .
N8 N 1.03399(14) 0.70090(15) 0.28154(13) 0.0254(4) Uani 1 1 d . . . . .
N9 N 1.07067(14) 0.84291(14) 0.18442(14) 0.0237(4) Uani 1 1 d . . . . .
N10 N 0.97163(13) 0.84389(13) 0.14449(13) 0.0207(3) Uani 1 1 d . . . . .
B1 B 0.6929(2) 0.6883(2) -0.0610(2) 0.0342(6) Uani 1 1 d . . . . .
H1A H 0.640796 0.642368 -0.033414 0.041 Uiso 1 1 calc R . . . .
H1B H 0.666700 0.683673 -0.133304 0.041 Uiso 1 1 calc R . . . .
B2 B 1.0975(2) 0.8127(2) 0.28678(19) 0.0286(5) Uani 1 1 d . . . . .
H2A H 1.079661 0.862823 0.341862 0.034 Uiso 1 1 calc R . . . .
H2B H 1.173091 0.814399 0.300870 0.034 Uiso 1 1 calc R . . . .
C1 C 0.68258(16) 0.70425(15) 0.28330(16) 0.0216(4) Uani 1 1 d . . . . .
C2 C 0.66800(17) 0.56971(17) 0.14465(18) 0.0274(5) Uani 1 1 d . . . . .
H2 H 0.692267 0.540880 0.084963 0.033 Uiso 1 1 calc R . . . .
C3 C 0.58237(18) 0.51302(17) 0.17373(18) 0.0298(5) Uani 1 1 d . . . . .
H3 H 0.548579 0.446221 0.134266 0.036 Uiso 1 1 calc R . . . .
C4 C 0.54601(18) 0.55356(17) 0.26014(18) 0.0291(5) Uani 1 1 d . . . . .
H4 H 0.487045 0.514781 0.280224 0.035 Uiso 1 1 calc R . . . .
C5 C 0.59610(17) 0.65197(16) 0.31824(17) 0.0257(4) Uani 1 1 d . . . . .
C6 C 0.5644(2) 0.70511(18) 0.4094(2) 0.0362(6) Uani 1 1 d . . . . .
C7 C 0.6218(2) 0.81173(16) 0.46151(18) 0.0307(5) Uani 1 1 d . . . . .
C8 C 0.71419(17) 0.86073(15) 0.42535(16) 0.0226(4) Uani 1 1 d . . . . .
C9 C 0.78026(18) 0.95728(16) 0.47225(17) 0.0254(4) Uani 1 1 d . . . . .
H9 H 0.765126 0.997466 0.531810 0.030 Uiso 1 1 calc R . . . .
C10 C 0.86683(18) 0.99321(16) 0.43151(17) 0.0269(4) Uani 1 1 d . . . . .
H10 H 0.911568 1.058428 0.462822 0.032 Uiso 1 1 calc R . . . .
C11 C 0.88884(17) 0.93418(17) 0.34462(17) 0.0260(4) Uani 1 1 d . . . . .
H11 H 0.948624 0.960485 0.317131 0.031 Uiso 1 1 calc R . . . .
C12 C 0.74296(16) 0.80568(15) 0.33832(15) 0.0207(4) Uani 1 1 d . . . . .
C13 C 0.4833(3) 0.6742(2) 0.4584(3) 0.0629(11) Uani 1 1 d . . . . .
C14 C 0.4042(3) 0.5804(2) 0.4436(3) 0.0632(11) Uani 1 1 d . . . . .
H14 H 0.404012 0.525263 0.388276 0.076 Uiso 1 1 calc R . . . .
C15 C 0.33114(18) 0.56583(18) 0.50251(18) 0.0297(5) Uani 1 1 d . . . . .
C16 C 0.2487(2) 0.4677(2) 0.4856(2) 0.0394(6) Uani 1 1 d . . . . .
H16A H 0.179659 0.485046 0.479020 0.059 Uiso 1 1 calc GR . . . .
H16B H 0.257735 0.433878 0.543327 0.059 Uiso 1 1 calc GR . . . .
H16C H 0.254888 0.420192 0.423595 0.059 Uiso 1 1 calc GR . . . .
C17 C 0.5743(2) 0.84681(19) 0.5413(2) 0.0447(7) Uani 1 1 d . . . . .
C18 C 0.5927(2) 0.94238(17) 0.61600(18) 0.0316(5) Uani 1 1 d . . . . .
H18 H 0.650729 0.995794 0.614549 0.038 Uiso 1 1 calc R . . . .
C19 C 0.5333(2) 0.96047(19) 0.68703(18) 0.0321(5) Uani 1 1 d . . . . .
C20 C 0.5510(2) 1.0622(2) 0.7623(2) 0.0467(7) Uani 1 1 d . . . . .
H20A H 0.562355 1.049560 0.831133 0.070 Uiso 1 1 calc GR . . . .
H20B H 0.489861 1.093349 0.753729 0.070 Uiso 1 1 calc GR . . . .
H20C H 0.612479 1.109867 0.751173 0.070 Uiso 1 1 calc GR . . . .
C21 C 0.4528(3) 0.7445(4) 0.6276(3) 0.0279(11) Uani 0.512(6) 1 d . . P A 1
C21A C 0.4016(4) 0.7793(3) 0.5754(3) 0.0250(11) Uani 0.488(6) 1 d . . P A 2
C22 C 0.5498(2) 0.7085(2) 0.6634(2) 0.0390(6) Uani 1 1 d . . . . .
H22A H 0.543369 0.686842 0.727895 0.047 Uiso 0.512(6) 1 calc GR . P A 1
H22B H 0.610625 0.765784 0.672741 0.047 Uiso 0.512(6) 1 calc GR . P A 1
H22C H 0.558333 0.649302 0.612856 0.047 Uiso 0.512(6) 1 calc GR . P A 1
H22D H 0.613329 0.683095 0.651988 0.047 Uiso 0.488(6) 1 calc GR . P A 2
H22E H 0.496619 0.651278 0.673857 0.047 Uiso 0.488(6) 1 calc GR . P A 2
H22F H 0.565352 0.765274 0.723488 0.047 Uiso 0.488(6) 1 calc GR . P A 2
C23 C 0.4612(3) 0.7738(3) 0.5249(3) 0.0224(11) Uani 0.512(6) 1 d . . P A 1
C23A C 0.5075(3) 0.7504(3) 0.5670(3) 0.0204(10) Uani 0.488(6) 1 d . . P A 2
C24 C 0.3625(2) 0.8165(2) 0.4824(2) 0.0343(5) Uani 1 1 d . . . . .
H24A H 0.368883 0.828587 0.414220 0.041 Uiso 0.512(6) 1 calc GR . P A 1
H24B H 0.360011 0.882188 0.527286 0.041 Uiso 0.512(6) 1 calc GR . P A 1
H24C H 0.298439 0.764925 0.479714 0.041 Uiso 0.512(6) 1 calc GR . P A 1
H24D H 0.296241 0.837613 0.490315 0.041 Uiso 0.488(6) 1 calc GR . P A 2
H24E H 0.352118 0.759887 0.422643 0.041 Uiso 0.488(6) 1 calc GR . P A 2
H24F H 0.413871 0.876239 0.473883 0.041 Uiso 0.488(6) 1 calc GR . P A 2
C25 C 0.93733(16) 0.61782(16) 0.02327(16) 0.0238(4) Uani 1 1 d . . . . .
H25 H 0.990208 0.611201 0.073923 0.029 Uiso 1 1 calc R . . . .
C26 C 0.93552(19) 0.58675(18) -0.08086(17) 0.0304(5) Uani 1 1 d . . . . .
H26 H 0.984686 0.555609 -0.114331 0.036 Uiso 1 1 calc R . . . .
C27 C 0.8464(2) 0.61148(19) -0.12387(17) 0.0331(5) Uani 1 1 d . . . . .
H27 H 0.822653 0.600318 -0.194484 0.040 Uiso 1 1 calc R . . . .
C28 C 0.67274(18) 0.8815(2) -0.0312(2) 0.0340(5) Uani 1 1 d . . . . .
H28 H 0.637799 0.879160 -0.097003 0.041 Uiso 1 1 calc R . . . .
C29 C 0.69288(19) 0.9654(2) 0.0487(2) 0.0348(5) Uani 1 1 d . . . . .
H29 H 0.674909 1.031365 0.049999 0.042 Uiso 1 1 calc R . . . .
C30 C 0.74549(18) 0.93245(17) 0.12761(19) 0.0290(5) Uani 1 1 d . . . . .
H30 H 0.770209 0.974063 0.193633 0.035 Uiso 1 1 calc R . . . .
C31 C 0.90094(19) 0.57359(17) 0.26317(16) 0.0271(4) Uani 1 1 d . . . . .
H31 H 0.832025 0.532586 0.245869 0.033 Uiso 1 1 calc R . . . .
C32 C 0.9853(2) 0.54128(18) 0.30840(17) 0.0307(5) Uani 1 1 d . . . . .
H32 H 0.985915 0.476550 0.328051 0.037 Uiso 1 1 calc R . . . .
C33 C 1.06836(19) 0.62412(19) 0.31851(16) 0.0293(5) Uani 1 1 d . . . . .
H33 H 1.138207 0.626583 0.346866 0.035 Uiso 1 1 calc R . . . .
C34 C 1.13701(18) 0.87788(18) 0.12393(18) 0.0292(5) Uani 1 1 d . . . . .
H34 H 1.210467 0.884527 0.135463 0.035 Uiso 1 1 calc R . . . .
C35 C 1.08132(18) 0.90235(18) 0.04300(18) 0.0291(5) Uani 1 1 d . . . . .
H35 H 1.107386 0.928740 -0.011487 0.035 Uiso 1 1 calc R . . . .
C36 C 0.97826(17) 0.87979(16) 0.05877(16) 0.0242(4) Uani 1 1 d . . . . .
H36 H 0.920468 0.888538 0.015001 0.029 Uiso 1 1 calc R . . . .
C101 C 0.2282(2) 0.6561(2) 0.0173(2) 0.0422(6) Uani 1 1 d . . . . .
H101 H 0.166219 0.623903 0.037976 0.051 Uiso 1 1 calc R . . . .
C102 C 0.2215(2) 0.6871(2) -0.0738(2) 0.0444(6) Uani 1 1 d . . . . .
H102 H 0.155788 0.676448 -0.115218 0.053 Uiso 1 1 calc R . . . .
C103 C 0.3107(2) 0.7338(2) -0.1045(2) 0.0474(7) Uani 1 1 d . . . . .
H103 H 0.306973 0.756526 -0.166803 0.057 Uiso 1 1 calc R . . . .
C104 C 0.4062(2) 0.7473(3) -0.0434(3) 0.0532(8) Uani 1 1 d . . . . .
H104 H 0.468132 0.778503 -0.064782 0.064 Uiso 1 1 calc R . . . .
C105 C 0.4120(2) 0.7159(2) 0.0475(2) 0.0457(7) Uani 1 1 d . . . . .
H105 H 0.477926 0.725479 0.088398 0.055 Uiso 1 1 calc R . . . .
C106 C 0.3226(2) 0.6704(2) 0.0799(2) 0.0382(6) Uani 1 1 d . . . . .
C107 C 0.3270(3) 0.6367(3) 0.1801(3) 0.0598(9) Uani 1 1 d . . . . .
H10A H 0.262783 0.643467 0.207634 0.090 Uiso 1 1 calc GR . . . .
H10B H 0.386977 0.681036 0.227470 0.090 Uiso 1 1 calc GR . . . .
H10C H 0.334083 0.563828 0.170132 0.090 Uiso 1 1 calc GR . . . .
C201 C 0.1005(2) 0.2192(2) 0.4056(2) 0.0409(6) Uani 1 1 d . . . . .
H201 H 0.166139 0.211904 0.436978 0.049 Uiso 1 1 calc R . . . .
C202 C 0.0361(2) 0.2620(2) 0.4650(2) 0.0452(7) Uani 1 1 d . . . . .
H202 H 0.057428 0.283999 0.536098 0.054 Uiso 1 1 calc R . . . .
C203 C -0.0584(3) 0.2730(2) 0.4223(2) 0.0463(7) Uani 1 1 d . . . . .
H203 H -0.103009 0.302679 0.463491 0.056 Uiso 1 1 calc R . . . .
C204 C -0.0895(3) 0.2410(3) 0.3190(2) 0.0531(8) Uani 1 1 d . . . . .
H204 H -0.155908 0.247876 0.289204 0.064 Uiso 1 1 calc R . . . .
C205 C -0.0237(3) 0.1986(3) 0.2585(2) 0.0528(8) Uani 1 1 d . . . . .
H205 H -0.045035 0.177953 0.187254 0.063 Uiso 1 1 calc R . . . .
C206 C 0.0736(2) 0.18600(19) 0.30125(19) 0.0359(5) Uani 1 1 d . . . . .
C207 C 0.1443(3) 0.1409(3) 0.2369(3) 0.0563(8) Uani 1 1 d . . . . .
H20D H 0.103567 0.082401 0.184270 0.084 Uiso 1 1 calc GR . . . .
H20E H 0.195867 0.116072 0.278843 0.084 Uiso 1 1 calc GR . . . .
H20F H 0.180238 0.194559 0.205018 0.084 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Fe1 N1 1.9521(18) . ?
Fe1 N2 1.9562(17) . ?
Fe1 N3 2.0058(17) . ?
Fe1 N6 2.0229(19) . ?
Fe1 N7 2.0303(19) . ?
Fe1 N10 2.0155(17) . ?
S1 C15 1.733(4) . ?
S1 C21 1.838(5) . ?
S2 C19 1.803(3) . ?
S2 C21 1.839(5) . ?
S1A C15 1.760(4) . ?
S1A C21A 1.836(5) . ?
S2A C19 1.741(3) . ?
S2A C21A 1.828(5) . ?
N1 C1 1.352(3) . ?
N1 C2 1.347(3) . ?
N2 C11 1.342(3) . ?
N2 C12 1.359(3) . ?
N3 N4 1.364(2) . ?
N3 C25 1.339(3) . ?
N4 B1 1.543(3) . ?
N4 C27 1.344(3) . ?
N5 N6 1.366(3) . ?
N5 B1 1.557(3) . ?
N5 C28 1.345(3) . ?
N6 C30 1.345(3) . ?
N7 N8 1.365(3) . ?
N7 C31 1.345(3) . ?
N8 B2 1.555(3) . ?
N8 C33 1.347(3) . ?
N9 N10 1.360(2) . ?
N9 B2 1.539(3) . ?
N9 C34 1.350(3) . ?
N10 C36 1.345(3) . ?
B1 H1A 0.9900 . ?
B1 H1B 0.9900 . ?
B2 H2A 0.9900 . ?
B2 H2B 0.9900 . ?
C1 C5 1.405(3) . ?
C1 C12 1.455(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(3) . ?
C5 C6 1.458(3) . ?
C6 C7 1.485(3) . ?
C6 C13 1.368(3) . ?
C7 C8 1.458(3) . ?
C7 C17 1.369(3) . ?
C8 C9 1.407(3) . ?
C8 C12 1.406(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(3) . ?
C11 H11 0.9500 . ?
C13 C14 1.439(4) . ?
C13 C23 1.559(5) . ?
C13 C23A 1.592(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.335(3) . ?
C15 C16 1.502(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.438(3) . ?
C17 C23 1.594(5) . ?
C17 C23A 1.540(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.331(3) . ?
C19 C20 1.503(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.510(5) . ?
C21 C23 1.528(6) . ?
C21A C23A 1.530(6) . ?
C21A C24 1.512(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C22 C23A 1.599(5) . ?
C23 C24 1.605(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.397(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.372(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.386(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.374(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(3) . ?
C36 H36 0.9500 . ?
C101 H101 0.9500 . ?
C101 C102 1.374(4) . ?
C101 C106 1.387(4) . ?
C102 H102 0.9500 . ?
C102 C103 1.375(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.390(5) . ?
C104 H104 0.9500 . ?
C104 C105 1.375(5) . ?
C105 H105 0.9500 . ?
C105 C106 1.384(4) . ?
C106 C107 1.508(5) . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C201 H201 0.9500 . ?
C201 C202 1.371(4) . ?
C201 C206 1.389(4) . ?
C202 H202 0.9500 . ?
C202 C203 1.358(5) . ?
C203 H203 0.9500 . ?
C203 C204 1.380(4) . ?
C204 H204 0.9500 . ?
C204 C205 1.390(5) . ?
C205 H205 0.9500 . ?
C205 C206 1.400(4) . ?
C206 C207 1.487(4) . ?
C207 H20D 0.9800 . ?
C207 H20E 0.9800 . ?
C207 H20F 0.9800 . ?

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
N1 Fe1 N2 82.24(7) . . ?
N1 Fe1 N3 96.20(7) . . ?
N1 Fe1 N6 91.33(8) . . ?
N1 Fe1 N7 88.42(7) . . ?
N1 Fe1 N10 179.30(7) . . ?
N2 Fe1 N3 178.42(7) . . ?
N2 Fe1 N6 87.66(8) . . ?
N2 Fe1 N7 91.79(7) . . ?
N2 Fe1 N10 97.21(7) . . ?
N3 Fe1 N6 92.14(7) . . ?
N3 Fe1 N7 88.40(7) . . ?
N3 Fe1 N10 84.35(7) . . ?
N6 Fe1 N7 179.42(7) . . ?
N10 Fe1 N6 88.21(7) . . ?
N10 Fe1 N7 92.04(7) . . ?
C15 S1 C21 101.2(2) . . ?
C19 S2 C21 100.92(17) . . ?
C15 S1A C21A 101.2(2) . . ?
C19 S2A C21A 101.59(18) . . ?
C1 N1 Fe1 114.61(13) . . ?
C2 N1 Fe1 127.16(15) . . ?
C2 N1 C1 118.17(18) . . ?
C11 N2 Fe1 127.61(15) . . ?
C11 N2 C12 117.80(18) . . ?
C12 N2 Fe1 114.45(13) . . ?
N4 N3 Fe1 124.88(14) . . ?
C25 N3 Fe1 125.28(14) . . ?
C25 N3 N4 106.38(17) . . ?
N3 N4 B1 122.26(19) . . ?
C27 N4 N3 109.44(19) . . ?
C27 N4 B1 128.2(2) . . ?
N6 N5 B1 122.37(19) . . ?
C28 N5 N6 109.88(19) . . ?
C28 N5 B1 127.2(2) . . ?
N5 N6 Fe1 124.90(14) . . ?
C30 N6 Fe1 128.65(16) . . ?
C30 N6 N5 105.71(19) . . ?
N8 N7 Fe1 125.25(14) . . ?
C31 N7 Fe1 128.49(16) . . ?
C31 N7 N8 105.87(18) . . ?
N7 N8 B2 123.15(18) . . ?
C33 N8 N7 109.78(18) . . ?
C33 N8 B2 126.74(19) . . ?
N10 N9 B2 122.67(18) . . ?
C34 N9 N10 109.30(18) . . ?
C34 N9 B2 127.90(19) . . ?
N9 N10 Fe1 124.19(14) . . ?
C36 N10 Fe1 124.23(14) . . ?
C36 N10 N9 106.39(17) . . ?
N4 B1 N5 107.99(18) . . ?
N4 B1 H1A 110.1 . . ?
N4 B1 H1B 110.1 . . ?
N5 B1 H1A 110.1 . . ?
N5 B1 H1B 110.1 . . ?
H1A B1 H1B 108.4 . . ?
N8 B2 H2A 110.0 . . ?
N8 B2 H2B 110.0 . . ?
N9 B2 N8 108.35(17) . . ?
N9 B2 H2A 110.0 . . ?
N9 B2 H2B 110.0 . . ?
H2A B2 H2B 108.4 . . ?
N1 C1 C5 123.62(18) . . ?
N1 C1 C12 114.56(18) . . ?
C5 C1 C12 121.80(18) . . ?
N1 C2 H2 119.0 . . ?
N1 C2 C3 121.9(2) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C1 C5 C6 117.87(19) . . ?
C4 C5 C1 116.49(19) . . ?
C4 C5 C6 125.6(2) . . ?
C5 C6 C7 120.2(2) . . ?
C13 C6 C5 130.3(2) . . ?
C13 C6 C7 109.5(2) . . ?
C8 C7 C6 119.90(19) . . ?
C17 C7 C6 109.3(2) . . ?
C17 C7 C8 130.8(2) . . ?
C9 C8 C7 125.69(19) . . ?
C12 C8 C7 117.77(18) . . ?
C12 C8 C9 116.49(19) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.71(19) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.99(19) . . ?
C11 C10 H10 120.0 . . ?
N2 C11 C10 122.2(2) . . ?
N2 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
N2 C12 C1 114.00(17) . . ?
N2 C12 C8 123.77(18) . . ?
C8 C12 C1 122.23(18) . . ?
C6 C13 C14 134.0(2) . . ?
C6 C13 C23 107.8(2) . . ?
C6 C13 C23A 105.9(3) . . ?
C14 C13 C23 116.1(3) . . ?
C14 C13 C23A 117.8(3) . . ?
C13 C14 H14 117.9 . . ?
C15 C14 C13 124.2(3) . . ?
C15 C14 H14 117.9 . . ?
C14 C15 S1 124.3(2) . . ?
C14 C15 S1A 123.0(2) . . ?
C14 C15 C16 123.6(2) . . ?
C16 C15 S1 111.22(19) . . ?
C16 C15 S1A 112.7(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 C17 C18 134.4(2) . . ?
C7 C17 C23 107.2(2) . . ?
C7 C17 C23A 107.2(2) . . ?
C18 C17 C23 116.4(2) . . ?
C18 C17 C23A 116.3(2) . . ?
C17 C18 H18 118.0 . . ?
C19 C18 C17 123.9(2) . . ?
C19 C18 H18 118.0 . . ?
C18 C19 S2 123.5(2) . . ?
C18 C19 S2A 124.0(2) . . ?
C18 C19 C20 123.4(2) . . ?
C20 C19 S2 112.07(19) . . ?
C20 C19 S2A 111.20(19) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S1 C21 S2 105.7(3) . . ?
C22 C21 S1 113.0(3) . . ?
C22 C21 S2 109.8(3) . . ?
C22 C21 C23 109.3(3) . . ?
C23 C21 S1 109.8(3) . . ?
C23 C21 S2 109.0(3) . . ?
S2A C21A S1A 105.8(3) . . ?
C23A C21A S1A 109.3(3) . . ?
C23A C21A S2A 110.3(3) . . ?
C24 C21A S1A 111.9(3) . . ?
C24 C21A S2A 108.9(3) . . ?
C24 C21A C23A 110.5(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
C23A C22 H22D 109.5 . . ?
C23A C22 H22E 109.5 . . ?
C23A C22 H22F 109.5 . . ?
C13 C23 C17 98.7(3) . . ?
C13 C23 C24 116.9(3) . . ?
C17 C23 C24 118.8(3) . . ?
C21 C23 C13 103.8(4) . . ?
C21 C23 C17 103.8(3) . . ?
C21 C23 C24 112.7(3) . . ?
C13 C23A C22 119.0(3) . . ?
C17 C23A C13 99.6(3) . . ?
C17 C23A C22 118.7(3) . . ?
C21A C23A C13 101.1(3) . . ?
C21A C23A C17 104.4(3) . . ?
C21A C23A C22 111.7(3) . . ?
C21A C24 H24D 109.5 . . ?
C21A C24 H24E 109.5 . . ?
C21A C24 H24F 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
N3 C25 H25 124.7 . . ?
N3 C25 C26 110.7(2) . . ?
C26 C25 H25 124.7 . . ?
C25 C26 H26 127.9 . . ?
C27 C26 C25 104.3(2) . . ?
C27 C26 H26 127.9 . . ?
N4 C27 C26 109.2(2) . . ?
N4 C27 H27 125.4 . . ?
C26 C27 H27 125.4 . . ?
N5 C28 H28 125.5 . . ?
N5 C28 C29 108.9(2) . . ?
C29 C28 H28 125.5 . . ?
C28 C29 H29 127.7 . . ?
C28 C29 C30 104.6(2) . . ?
C30 C29 H29 127.7 . . ?
N6 C30 C29 110.9(2) . . ?
N6 C30 H30 124.6 . . ?
C29 C30 H30 124.6 . . ?
N7 C31 H31 124.5 . . ?
N7 C31 C32 111.0(2) . . ?
C32 C31 H31 124.5 . . ?
C31 C32 H32 127.7 . . ?
C33 C32 C31 104.6(2) . . ?
C33 C32 H32 127.7 . . ?
N8 C33 C32 108.7(2) . . ?
N8 C33 H33 125.6 . . ?
C32 C33 H33 125.6 . . ?
N9 C34 H34 125.4 . . ?
N9 C34 C35 109.1(2) . . ?
C35 C34 H34 125.4 . . ?
C34 C35 H35 127.7 . . ?
C34 C35 C36 104.5(2) . . ?
C36 C35 H35 127.7 . . ?
N10 C36 C35 110.7(2) . . ?
N10 C36 H36 124.7 . . ?
C35 C36 H36 124.7 . . ?
C102 C101 H101 119.0 . . ?
C102 C101 C106 121.9(3) . . ?
C106 C101 H101 119.0 . . ?
C101 C102 H102 120.2 . . ?
C101 C102 C103 119.5(3) . . ?
C103 C102 H102 120.2 . . ?
C102 C103 H103 120.3 . . ?
C102 C103 C104 119.3(3) . . ?
C104 C103 H103 120.3 . . ?
C103 C104 H104 119.6 . . ?
C105 C104 C103 120.7(3) . . ?
C105 C104 H104 119.6 . . ?
C104 C105 H105 119.8 . . ?
C104 C105 C106 120.5(3) . . ?
C106 C105 H105 119.8 . . ?
C101 C106 C107 120.6(3) . . ?
C105 C106 C101 118.0(3) . . ?
C105 C106 C107 121.4(3) . . ?
C106 C107 H10A 109.5 . . ?
C106 C107 H10B 109.5 . . ?
C106 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C202 C201 H201 118.8 . . ?
C202 C201 C206 122.5(3) . . ?
C206 C201 H201 118.8 . . ?
C201 C202 H202 120.0 . . ?
C203 C202 C201 120.1(3) . . ?
C203 C202 H202 120.0 . . ?
C202 C203 H203 120.0 . . ?
C202 C203 C204 120.0(3) . . ?
C204 C203 H203 120.0 . . ?
C203 C204 H204 120.0 . . ?
C203 C204 C205 120.0(3) . . ?
C205 C204 H204 120.0 . . ?
C204 C205 H205 119.6 . . ?
C204 C205 C206 120.8(3) . . ?
C206 C205 H205 119.6 . . ?
C201 C206 C205 116.7(3) . . ?
C201 C206 C207 122.4(3) . . ?
C205 C206 C207 121.0(3) . . ?
C206 C207 H20D 109.5 . . ?
C206 C207 H20E 109.5 . . ?
C206 C207 H20F 109.5 . . ?
H20D C207 H20E 109.5 . . ?
H20D C207 H20F 109.5 . . ?
H20E C207 H20F 109.5 . . ?

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
Fe1 N1 C1 C5 -177.52(18) . . . . ?
Fe1 N1 C1 C12 1.0(2) . . . . ?
Fe1 N1 C2 C3 177.09(18) . . . . ?
Fe1 N2 C11 C10 176.06(17) . . . . ?
Fe1 N2 C12 C1 4.2(2) . . . . ?
Fe1 N2 C12 C8 -175.96(17) . . . . ?
Fe1 N3 N4 B1 -23.4(3) . . . . ?
Fe1 N3 N4 C27 159.85(16) . . . . ?
Fe1 N3 C25 C26 -159.93(16) . . . . ?
Fe1 N6 C30 C29 170.35(16) . . . . ?
Fe1 N7 N8 B2 12.7(3) . . . . ?
Fe1 N7 N8 C33 -173.59(14) . . . . ?
Fe1 N7 C31 C32 173.48(15) . . . . ?
Fe1 N10 C36 C35 -155.44(15) . . . . ?
S1 C21 C23 C13 -70.2(4) . . . . ?
S1 C21 C23 C17 -173.0(3) . . . . ?
S1 C21 C23 C24 57.2(4) . . . . ?
S2 C21 C23 C13 174.4(3) . . . . ?
S2 C21 C23 C17 71.6(3) . . . . ?
S2 C21 C23 C24 -58.2(4) . . . . ?
S1A C21A C23A C13 72.3(3) . . . . ?
S1A C21A C23A C17 175.4(3) . . . . ?
S1A C21A C23A C22 -55.2(4) . . . . ?
S2A C21A C23A C13 -171.8(3) . . . . ?
S2A C21A C23A C17 -68.7(4) . . . . ?
S2A C21A C23A C22 60.7(4) . . . . ?
N1 C1 C5 C4 0.1(3) . . . . ?
N1 C1 C5 C6 -178.2(2) . . . . ?
N1 C1 C12 N2 -3.4(3) . . . . ?
N1 C1 C12 C8 176.7(2) . . . . ?
N1 C2 C3 C4 0.0(4) . . . . ?
N3 N4 B1 N5 56.2(3) . . . . ?
N3 N4 C27 C26 0.2(3) . . . . ?
N3 C25 C26 C27 0.3(3) . . . . ?
N4 N3 C25 C26 -0.2(2) . . . . ?
N5 N6 C30 C29 -0.1(2) . . . . ?
N5 C28 C29 C30 0.4(3) . . . . ?
N6 N5 B1 N4 -52.7(3) . . . . ?
N6 N5 C28 C29 -0.5(3) . . . . ?
N7 N8 B2 N9 -48.5(3) . . . . ?
N7 N8 C33 C32 0.0(2) . . . . ?
N7 C31 C32 C33 -0.5(2) . . . . ?
N8 N7 C31 C32 0.5(2) . . . . ?
N9 N10 C36 C35 -0.1(2) . . . . ?
N9 C34 C35 C36 -0.1(3) . . . . ?
N10 N9 B2 N8 57.5(3) . . . . ?
N10 N9 C34 C35 0.0(3) . . . . ?
B1 N4 C27 C26 -176.3(2) . . . . ?
B1 N5 N6 Fe1 17.5(3) . . . . ?
B1 N5 N6 C30 -171.6(2) . . . . ?
B1 N5 C28 C29 171.0(2) . . . . ?
B2 N8 C33 C32 173.5(2) . . . . ?
B2 N9 N10 Fe1 -28.4(3) . . . . ?
B2 N9 N10 C36 176.30(19) . . . . ?
B2 N9 C34 C35 -176.0(2) . . . . ?
C1 N1 C2 C3 0.2(3) . . . . ?
C1 C5 C6 C7 0.9(4) . . . . ?
C1 C5 C6 C13 178.6(4) . . . . ?
C2 N1 C1 C5 -0.2(3) . . . . ?
C2 N1 C1 C12 178.3(2) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 C1 0.1(4) . . . . ?
C3 C4 C5 C6 178.3(3) . . . . ?
C4 C5 C6 C7 -177.3(3) . . . . ?
C4 C5 C6 C13 0.4(5) . . . . ?
C5 C1 C12 N2 175.1(2) . . . . ?
C5 C1 C12 C8 -4.7(3) . . . . ?
C5 C6 C7 C8 -4.0(4) . . . . ?
C5 C6 C7 C17 176.9(3) . . . . ?
C5 C6 C13 C14 3.3(8) . . . . ?
C5 C6 C13 C23 -159.3(3) . . . . ?
C5 C6 C13 C23A 165.1(3) . . . . ?
C6 C7 C8 C9 -174.6(2) . . . . ?
C6 C7 C8 C12 2.7(4) . . . . ?
C6 C7 C17 C18 -178.4(4) . . . . ?
C6 C7 C17 C23 -16.3(4) . . . . ?
C6 C7 C17 C23A 19.6(4) . . . . ?
C6 C13 C14 C15 179.3(4) . . . . ?
C6 C13 C23 C17 -26.1(4) . . . . ?
C6 C13 C23 C21 -132.7(4) . . . . ?
C6 C13 C23 C24 102.5(4) . . . . ?
C6 C13 C23A C17 26.9(4) . . . . ?
C6 C13 C23A C21A 133.7(3) . . . . ?
C6 C13 C23A C22 -103.7(4) . . . . ?
C7 C6 C13 C14 -178.8(5) . . . . ?
C7 C6 C13 C23 18.6(4) . . . . ?
C7 C6 C13 C23A -17.0(4) . . . . ?
C7 C8 C9 C10 178.2(2) . . . . ?
C7 C8 C12 N2 -178.4(2) . . . . ?
C7 C8 C12 C1 1.5(3) . . . . ?
C7 C17 C18 C19 178.3(3) . . . . ?
C7 C17 C23 C13 25.3(4) . . . . ?
C7 C17 C23 C21 131.9(3) . . . . ?
C7 C17 C23 C24 -102.0(3) . . . . ?
C7 C17 C23A C13 -27.8(4) . . . . ?
C7 C17 C23A C21A -132.0(3) . . . . ?
C7 C17 C23A C22 103.0(4) . . . . ?
C8 C7 C17 C18 2.6(6) . . . . ?
C8 C7 C17 C23 164.8(3) . . . . ?
C8 C7 C17 C23A -159.4(3) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C9 C8 C12 N2 -0.8(3) . . . . ?
C9 C8 C12 C1 179.1(2) . . . . ?
C9 C10 C11 N2 -0.6(4) . . . . ?
C11 N2 C12 C1 -179.75(19) . . . . ?
C11 N2 C12 C8 0.1(3) . . . . ?
C12 N2 C11 C10 0.6(3) . . . . ?
C12 C1 C5 C4 -178.3(2) . . . . ?
C12 C1 C5 C6 3.3(3) . . . . ?
C12 C8 C9 C10 0.8(3) . . . . ?
C13 C6 C7 C8 177.9(3) . . . . ?
C13 C6 C7 C17 -1.2(4) . . . . ?
C13 C14 C15 S1 -11.9(6) . . . . ?
C13 C14 C15 S1A 9.6(6) . . . . ?
C13 C14 C15 C16 179.6(4) . . . . ?
C14 C13 C23 C17 167.8(4) . . . . ?
C14 C13 C23 C21 61.1(5) . . . . ?
C14 C13 C23 C24 -63.6(5) . . . . ?
C14 C13 C23A C17 -167.8(4) . . . . ?
C14 C13 C23A C21A -61.0(5) . . . . ?
C14 C13 C23A C22 61.6(5) . . . . ?
C15 S1 C21 S2 158.9(2) . . . . ?
C15 S1 C21 C22 -80.9(3) . . . . ?
C15 S1 C21 C23 41.5(4) . . . . ?
C15 S1A C21A S2A -165.8(2) . . . . ?
C15 S1A C21A C23A -47.0(4) . . . . ?
C15 S1A C21A C24 75.7(3) . . . . ?
C17 C7 C8 C9 4.3(5) . . . . ?
C17 C7 C8 C12 -178.3(3) . . . . ?
C17 C18 C19 S2 14.4(4) . . . . ?
C17 C18 C19 S2A -12.2(4) . . . . ?
C17 C18 C19 C20 -177.7(3) . . . . ?
C18 C17 C23 C13 -168.8(3) . . . . ?
C18 C17 C23 C21 -62.2(4) . . . . ?
C18 C17 C23 C24 63.8(4) . . . . ?
C18 C17 C23A C13 166.5(3) . . . . ?
C18 C17 C23A C21A 62.4(4) . . . . ?
C18 C17 C23A C22 -62.7(4) . . . . ?
C19 S2 C21 S1 -160.0(2) . . . . ?
C19 S2 C21 C22 77.7(3) . . . . ?
C19 S2 C21 C23 -42.0(3) . . . . ?
C19 S2A C21A S1A 156.4(2) . . . . ?
C19 S2A C21A C23A 38.3(4) . . . . ?
C19 S2A C21A C24 -83.2(3) . . . . ?
C21 S1 C15 C14 0.3(4) . . . . ?
C21 S1 C15 C16 170.1(2) . . . . ?
C21 S2 C19 C18 -1.8(4) . . . . ?
C21 S2 C19 C20 -170.9(3) . . . . ?
C21A S1A C15 C14 4.0(4) . . . . ?
C21A S1A C15 C16 -167.0(2) . . . . ?
C21A S2A C19 C18 2.7(4) . . . . ?
C21A S2A C19 C20 169.8(3) . . . . ?
C22 C21 C23 C13 54.3(4) . . . . ?
C22 C21 C23 C17 -48.4(4) . . . . ?
C22 C21 C23 C24 -178.2(3) . . . . ?
C23 C13 C14 C15 -19.2(6) . . . . ?
C23 C17 C18 C19 17.3(5) . . . . ?
C23A C13 C14 C15 19.1(6) . . . . ?
C23A C17 C18 C19 -21.0(5) . . . . ?
C24 C21A C23A C13 -51.3(4) . . . . ?
C24 C21A C23A C17 51.8(4) . . . . ?
C24 C21A C23A C22 -178.8(3) . . . . ?
C25 N3 N4 B1 176.8(2) . . . . ?
C25 N3 N4 C27 0.0(2) . . . . ?
C25 C26 C27 N4 -0.3(3) . . . . ?
C27 N4 B1 N5 -127.8(3) . . . . ?
C28 N5 N6 Fe1 -170.52(15) . . . . ?
C28 N5 N6 C30 0.4(2) . . . . ?
C28 N5 B1 N4 136.7(2) . . . . ?
C28 C29 C30 N6 -0.2(3) . . . . ?
C31 N7 N8 B2 -174.08(19) . . . . ?
C31 N7 N8 C33 -0.3(2) . . . . ?
C31 C32 C33 N8 0.3(2) . . . . ?
C33 N8 B2 N9 138.8(2) . . . . ?
C34 N9 N10 Fe1 155.40(15) . . . . ?
C34 N9 N10 C36 0.1(2) . . . . ?
C34 N9 B2 N8 -127.0(2) . . . . ?
C34 C35 C36 N10 0.1(3) . . . . ?
C101 C102 C103 C104 1.0(4) . . . . ?
C102 C101 C106 C105 -1.0(4) . . . . ?
C102 C101 C106 C107 179.2(3) . . . . ?
C102 C103 C104 C105 -0.9(5) . . . . ?
C103 C104 C105 C106 -0.1(4) . . . . ?
C104 C105 C106 C101 1.1(4) . . . . ?
C104 C105 C106 C107 -179.1(3) . . . . ?
C106 C101 C102 C103 0.0(4) . . . . ?
C201 C202 C203 C204 0.0(4) . . . . ?
C202 C201 C206 C205 0.2(4) . . . . ?
C202 C201 C206 C207 179.1(3) . . . . ?
C202 C203 C204 C205 -0.8(5) . . . . ?
C203 C204 C205 C206 1.2(5) . . . . ?
C204 C205 C206 C201 -0.9(5) . . . . ?
C204 C205 C206 C207 -179.9(3) . . . . ?
C206 C201 C202 C203 0.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
