# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_Complex_1
_database_code_depnum_ccdc_archive 'CCDC 2376420'
loop_
_audit_author_name
_audit_author_address
'Sunita '
;Indian Institute of Technology Jodhpur
India
;
_audit_update_record             
;
2024-08-08 deposited with the CCDC.	2025-01-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_Complex_1           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 11 Note
RESPONSE: This is due to the fixed distance set between the crystal and
the detector in the diffractometer that leads to the omission of poor quality and
weak lower-order reflections effected by beamstop.
;
# end Validation Reply Form
_audit_creation_date             2023-01-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H36 Fe N10 S2, C H2 Cl2'
_chemical_formula_sum            'C61 H38 Cl2 Fe N10 S2'
_chemical_formula_weight         1101.88
_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'
Cl Cl 0.1484 0.1585 '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                   12.155(3)
_cell_length_b                   14.292(3)
_cell_length_c                   16.758(4)
_cell_angle_alpha                114.981(5)
_cell_angle_beta                 97.046(6)
_cell_angle_gamma                101.320(6)
_cell_volume                     2517.5(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.773
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6763
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1394 before and 0.0562 after correction.
The Ratio of minimum to maximum transmission is 0.9069.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1132
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39556
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.373
_diffrn_reflns_theta_min         2.650
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9921
_reflns_number_total             12571
_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_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.167
_refine_diff_density_min         -2.157
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         12571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0724
_refine_ls_restrained_S_all      1.037
_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)+(0.1088P)²+6.7088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2009
_refine_ls_wR_factor_ref         0.2203
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B)
1.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C22(H22), C23(H23), C2(H2), C5(H5), C60(H60), C10(H10), C9(H9),
 C50(H50), C3(H3), C26(H26), C4(H4), C12(H12), C36(H36), C13(H13), C58(H58),
 C59(H59), C57(H57), C29(H29), C49(H49), C32(H32), C39(H39), C33(H33), C17(H17),
  C15(H15), C16(H16), C27(H27), C34(H34), C35(H35), C28(H28), C42(H42),
 C40(H40), C47(H47), C46(H46), C43(H43), C45(H45)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Fe01 Fe 0.32645(4) 0.76084(3) 0.69021(3) 0.01862(13) Uani 1 1 d . . . . .
S2 S 0.61095(8) 1.03115(7) 0.72812(7) 0.0301(2) Uani 1 1 d . . . . .
S1 S 0.38118(9) 0.52086(7) 0.43882(6) 0.0330(2) Uani 1 1 d . . . . .
N2 N 0.3574(2) 0.7103(2) 0.83345(19) 0.0234(5) Uani 1 1 d . . . . .
N1 N 0.3475(2) 0.7892(2) 0.81587(18) 0.0211(5) Uani 1 1 d . . . . .
N3 N 0.3520(2) 0.6322(2) 0.68354(18) 0.0210(5) Uani 1 1 d . . . . .
N10 N 0.4839(2) 0.8516(2) 0.70971(18) 0.0211(5) Uani 1 1 d . . . . .
N6 N 0.1611(2) 0.7255(2) 0.67625(19) 0.0234(5) Uani 1 1 d . . . . .
N8 N 0.2955(2) 0.8883(2) 0.69838(18) 0.0214(5) Uani 1 1 d . . . . .
N5 N 0.3328(2) 0.6837(2) 0.56074(19) 0.0231(5) Uani 1 1 d . . . . .
N9 N 0.3791(2) 0.9736(2) 0.70816(19) 0.0242(6) Uani 1 1 d . . . . .
N7 N 0.1118(3) 0.8019(2) 0.6867(2) 0.0273(6) Uani 1 1 d . . . . .
N4 N 0.3627(3) 0.5533(2) 0.60644(19) 0.0245(6) Uani 1 1 d . . . . .
C7 C 0.3624(3) 0.6223(2) 0.7596(2) 0.0230(6) Uani 1 1 d . . . . .
C21 C 0.4738(3) 0.5366(2) 0.8325(2) 0.0225(6) Uani 1 1 d . . . . .
C1 C 0.3353(3) 0.8797(3) 0.8921(2) 0.0235(6) Uani 1 1 d . . . . .
C55 C 0.4777(3) 0.9454(2) 0.7128(2) 0.0225(6) Uani 1 1 d . . . . .
C8 C 0.3796(3) 0.5274(3) 0.7688(2) 0.0254(7) Uani 1 1 d . . . . .
C61 C 0.5955(3) 0.8420(3) 0.7177(2) 0.0229(6) Uani 1 1 d . . . . .
C37 C 0.1860(3) 0.8921(3) 0.6960(2) 0.0254(7) Uani 1 1 d . . . . .
C6 C 0.2687(3) 0.8641(3) 0.9494(2) 0.0288(7) Uani 1 1 d . . . . .
H6 H 0.229185 0.795091 0.937208 0.035 Uiso 1 1 calc R U . . .
C22 C 0.5641(3) 0.6346(3) 0.8860(2) 0.0247(6) Uani 1 1 d . . . . .
H22 H 0.563290 0.694152 0.876638 0.030 Uiso 1 1 calc R U . . .
C20 C 0.4806(3) 0.4448(3) 0.8442(2) 0.0240(6) Uani 1 1 d . . . . .
C23 C 0.6499(3) 0.6423(3) 0.9497(3) 0.0300(7) Uani 1 1 d . . . . .
H23 H 0.706814 0.707069 0.983142 0.036 Uiso 1 1 calc R U . . .
C31 C 0.0847(3) 0.6323(3) 0.6718(2) 0.0258(7) Uani 1 1 d . . . . .
C2 C 0.3943(3) 0.9824(3) 0.9091(2) 0.0259(7) Uani 1 1 d . . . . .
H2 H 0.438303 0.992099 0.870085 0.031 Uiso 1 1 calc R U . . .
C5 C 0.2619(4) 0.9528(3) 1.0252(2) 0.0333(8) Uani 1 1 d . . . . .
H5 H 0.217682 0.943251 1.064099 0.040 Uiso 1 1 calc R U . . .
C19 C 0.5718(3) 0.4534(3) 0.9118(2) 0.0257(7) Uani 1 1 d . . . . .
C60 C 0.6307(3) 0.7547(3) 0.7165(2) 0.0278(7) Uani 1 1 d . . . . .
H60 H 0.577171 0.693472 0.708630 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3965(3) 0.3445(3) 0.7894(2) 0.0285(7) Uani 1 1 d . . . . .
C10 C 0.3064(4) 0.3386(3) 0.7257(3) 0.0340(8) Uani 1 1 d . . . . .
H10 H 0.251180 0.273338 0.689431 0.041 Uiso 1 1 calc R U . . .
C56 C 0.6781(3) 0.9336(3) 0.7284(2) 0.0277(7) Uani 1 1 d . . . . .
C24 C 0.3556(3) 0.5902(3) 0.5447(2) 0.0253(7) Uani 1 1 d . . . . .
C25 C 0.3632(3) 0.6241(3) 0.4139(2) 0.0314(7) Uani 1 1 d . . . . .
C51 C 0.1059(3) 1.0455(3) 0.7794(3) 0.0274(7) Uani 1 1 d . . . . .
C30 C 0.3376(3) 0.7058(3) 0.4875(2) 0.0265(7) Uani 1 1 d . . . . .
C9 C 0.2979(4) 0.4282(3) 0.7156(2) 0.0316(8) Uani 1 1 d . . . . .
H9 H 0.237035 0.422392 0.672810 0.038 Uiso 1 1 calc R U . . .
C50 C 0.1167(3) 1.0297(3) 0.8586(3) 0.0311(7) Uani 1 1 d . . . . .
H50 H 0.147222 0.975072 0.859023 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3869(3) 1.0703(3) 0.9849(2) 0.0309(8) Uani 1 1 d . . . . .
H3 H 0.426330 1.139256 0.997069 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5759(3) 0.3620(3) 0.9256(3) 0.0306(8) Uani 1 1 d . . . . .
C26 C 0.3696(4) 0.6316(4) 0.3341(3) 0.0411(9) Uani 1 1 d . . . . .
H26 H 0.385287 0.577119 0.285614 0.049 Uiso 1 1 calc R U . . .
C18 C 0.6558(3) 0.5530(3) 0.9670(3) 0.0285(7) Uani 1 1 d . . . . .
C4 C 0.3208(4) 1.0556(3) 1.0428(3) 0.0343(8) Uani 1 1 d . . . . .
H4 H 0.316010 1.114723 1.093558 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4056(4) 0.2529(3) 0.8026(3) 0.0350(8) Uani 1 1 d . . . . .
H12 H 0.352144 0.186653 0.766013 0.042 Uiso 1 1 calc R U . . .
C38 C 0.1409(3) 0.9827(3) 0.7012(3) 0.0275(7) Uani 1 1 d . . . . .
C36 C 0.0118(3) 0.6432(3) 0.7312(3) 0.0361(8) Uani 1 1 d . . . . .
H36 H 0.014184 0.711059 0.775178 0.043 Uiso 1 1 calc R U . . .
C13 C 0.4908(4) 0.2617(3) 0.8676(3) 0.0341(8) Uani 1 1 d . . . . .
H13 H 0.494458 0.201299 0.874914 0.041 Uiso 1 1 calc R U . . .
C58 C 0.8287(3) 0.8505(3) 0.7367(3) 0.0412(10) Uani 1 1 d . . . . .
H58 H 0.906181 0.851970 0.742279 0.049 Uiso 1 1 calc R U . . .
C59 C 0.7479(3) 0.7606(3) 0.7272(3) 0.0347(8) Uani 1 1 d . . . . .
H59 H 0.772530 0.703286 0.727995 0.042 Uiso 1 1 calc R U . . .
C57 C 0.7941(3) 0.9382(3) 0.7380(3) 0.0379(9) Uani 1 1 d . . . . .
H57 H 0.847951 0.998938 0.745213 0.046 Uiso 1 1 calc R U . . .
C53 C 0.0560(3) 1.1283(3) 0.7792(3) 0.0288(7) Uani 1 1 d . . . . .
C29 C 0.3199(4) 0.7959(3) 0.4812(3) 0.0334(8) Uani 1 1 d . . . . .
H29 H 0.303527 0.850486 0.529200 0.040 Uiso 1 1 calc R U . . .
C49 C 0.0836(3) 1.0920(3) 0.9326(3) 0.0361(8) Uani 1 1 d . . . . .
H49 H 0.092533 1.079633 0.982886 0.043 Uiso 1 1 calc R U . . .
C32 C 0.0821(3) 0.5312(3) 0.6058(3) 0.0345(8) Uani 1 1 d . . . . .
H32 H 0.131896 0.523948 0.566942 0.041 Uiso 1 1 calc R U . . .
C39 C 0.1280(4) 1.0030(3) 0.6267(3) 0.0347(8) Uani 1 1 d . . . . .
H39 H 0.153445 0.962682 0.576295 0.042 Uiso 1 1 calc R U . . .
C33 C 0.0041(4) 0.4409(3) 0.5987(3) 0.0392(9) Uani 1 1 d . . . . .
H33 H 0.000413 0.373140 0.553897 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7397(3) 0.5605(4) 1.0361(3) 0.0358(8) Uani 1 1 d . . . . .
H17 H 0.794562 0.625809 1.073088 0.043 Uiso 1 1 calc R U . . .
C54 C 0.0421(3) 1.1457(3) 0.7019(3) 0.0343(8) Uani 1 1 d . . . . .
C52 C 0.0206(3) 1.1937(3) 0.8580(3) 0.0306(7) Uani 1 1 d . . . . .
C15 C 0.6625(4) 0.3745(4) 0.9956(3) 0.0373(9) Uani 1 1 d . . . . .
H15 H 0.666219 0.315746 1.005410 0.045 Uiso 1 1 calc R U . . .
C16 C 0.7424(4) 0.4723(4) 1.0504(3) 0.0382(9) Uani 1 1 d . . . . .
H16 H 0.798361 0.478963 1.097039 0.046 Uiso 1 1 calc R U . . .
C27 C 0.3521(4) 0.7208(4) 0.3287(3) 0.0458(10) Uani 1 1 d . . . . .
H27 H 0.356862 0.727331 0.276241 0.055 Uiso 1 1 calc R U . . .
C34 C -0.0678(3) 0.4516(3) 0.6578(3) 0.0400(9) Uani 1 1 d . . . . .
H34 H -0.119053 0.390929 0.653218 0.048 Uiso 1 1 calc R U . . .
C35 C -0.0639(4) 0.5532(4) 0.7245(3) 0.0425(10) Uani 1 1 d . . . . .
H35 H -0.112231 0.560243 0.764434 0.051 Uiso 1 1 calc R U . . .
C28 C 0.3270(4) 0.8028(4) 0.4017(3) 0.0435(10) Uani 1 1 d . . . . .
H28 H 0.315004 0.862496 0.396613 0.052 Uiso 1 1 calc R U . . .
C48 C 0.0351(3) 1.1768(3) 0.9354(3) 0.0352(8) Uani 1 1 d . . . . .
C42 C -0.0095(4) 1.2296(4) 0.7041(3) 0.0434(10) Uani 1 1 d . . . . .
H42 H -0.019706 1.241564 0.653622 0.052 Uiso 1 1 calc R U . . .
C40 C 0.0781(4) 1.0821(3) 0.6262(3) 0.0388(9) Uani 1 1 d . . . . .
H40 H 0.068516 1.092742 0.575024 0.047 Uiso 1 1 calc R U . . .
C47 C 0.0049(4) 1.2457(4) 1.0133(3) 0.0451(10) Uani 1 1 d . . . . .
H47 H 0.016464 1.236843 1.065277 0.054 Uiso 1 1 calc R U . . .
C46 C -0.0416(4) 1.3265(4) 1.0133(4) 0.0500(11) Uani 1 1 d . . . . .
H46 H -0.060737 1.371673 1.065330 0.060 Uiso 1 1 calc R U . . .
C43 C -0.0431(4) 1.2908(4) 0.7784(4) 0.0465(11) Uani 1 1 d . . . . .
H43 H -0.075859 1.344188 0.777800 0.056 Uiso 1 1 calc R U . . .
C44 C -0.0297(3) 1.2760(3) 0.8581(3) 0.0381(9) Uani 1 1 d . . . . .
C45 C -0.0600(4) 1.3409(4) 0.9372(3) 0.0448(10) Uani 1 1 d . . . . .
H45 H -0.093124 1.394602 0.938141 0.054 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1565(2) 0.2371(2) 0.48527(15) 0.1135(8) Uani 1 1 d . . . . .
Cl2 Cl 0.3407(3) 0.1431(3) 0.5095(2) 0.1606(14) Uani 1 1 d . . . . .
C41 C 0.3135(6) 0.2590(6) 0.4997(4) 0.0766(18) Uani 1 1 d . . . . .
H41A H 0.337705 0.262931 0.447891 0.092 Uiso 1 1 calc R U . . .
H41B H 0.354263 0.325014 0.553808 0.092 Uiso 1 1 calc R U . . .


_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
Fe01 N1 1.942(3) . ?
Fe01 N3 1.884(3) . ?
Fe01 N10 1.992(3) . ?
Fe01 N6 1.933(3) . ?
Fe01 N8 1.885(3) . ?
Fe01 N5 1.996(3) . ?
S2 C55 1.745(3) . ?
S2 C56 1.750(4) . ?
S1 C24 1.732(3) . ?
S1 C25 1.739(4) . ?
N2 N1 1.303(4) . ?
N2 C7 1.360(4) . ?
N1 C1 1.433(4) . ?
N3 N4 1.351(4) . ?
N3 C7 1.334(4) . ?
N10 C55 1.338(4) . ?
N10 C61 1.386(4) . ?
N6 N7 1.305(4) . ?
N6 C31 1.435(4) . ?
N8 N9 1.360(4) . ?
N8 C37 1.339(4) . ?
N5 C24 1.341(4) . ?
N5 C30 1.395(4) . ?
N9 C55 1.340(4) . ?
N7 C37 1.356(4) . ?
N4 C24 1.346(4) . ?
C7 C8 1.479(4) . ?
C21 C8 1.411(5) . ?
C21 C22 1.437(5) . ?
C21 C20 1.423(4) . ?
C1 C6 1.388(5) . ?
C1 C2 1.391(5) . ?
C8 C9 1.398(5) . ?
C61 C60 1.390(5) . ?
C61 C56 1.412(5) . ?
C37 C38 1.477(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.392(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.350(5) . ?
C20 C19 1.431(5) . ?
C20 C11 1.423(5) . ?
C23 H23 0.9300 . ?
C23 C18 1.435(5) . ?
C31 C36 1.392(5) . ?
C31 C32 1.392(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.387(6) . ?
C19 C14 1.428(5) . ?
C19 C18 1.418(5) . ?
C60 H60 0.9300 . ?
C60 C59 1.395(5) . ?
C11 C10 1.396(6) . ?
C11 C12 1.440(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.381(5) . ?
C56 C57 1.385(5) . ?
C25 C30 1.414(5) . ?
C25 C26 1.396(5) . ?
C51 C50 1.433(5) . ?
C51 C38 1.413(5) . ?
C51 C53 1.432(5) . ?
C30 C29 1.392(5) . ?
C9 H9 0.9300 . ?
C50 H50 0.9300 . ?
C50 C49 1.349(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(6) . ?
C14 C13 1.436(6) . ?
C14 C15 1.401(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.371(6) . ?
C18 C17 1.399(5) . ?
C4 H4 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.353(6) . ?
C38 C39 1.394(5) . ?
C36 H36 0.9300 . ?
C36 C35 1.380(6) . ?
C13 H13 0.9300 . ?
C58 H58 0.9300 . ?
C58 C59 1.390(6) . ?
C58 C57 1.392(6) . ?
C59 H59 0.9300 . ?
C57 H57 0.9300 . ?
C53 C54 1.416(6) . ?
C53 C52 1.434(5) . ?
C29 H29 0.9300 . ?
C29 C28 1.387(5) . ?
C49 H49 0.9300 . ?
C49 C48 1.434(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.393(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.386(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.381(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.384(6) . ?
C54 C42 1.448(5) . ?
C54 C40 1.396(6) . ?
C52 C48 1.415(6) . ?
C52 C44 1.427(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(7) . ?
C16 H16 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.408(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.396(7) . ?
C35 H35 0.9300 . ?
C28 H28 0.9300 . ?
C48 C47 1.408(6) . ?
C42 H42 0.9300 . ?
C42 C43 1.352(7) . ?
C40 H40 0.9300 . ?
C47 H47 0.9300 . ?
C47 C46 1.382(7) . ?
C46 H46 0.9300 . ?
C46 C45 1.373(7) . ?
C43 H43 0.9300 . ?
C43 C44 1.433(7) . ?
C44 C45 1.403(6) . ?
C45 H45 0.9300 . ?
Cl1 C41 1.840(8) . ?
Cl2 C41 1.820(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?

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 Fe01 N10 93.38(12) . . ?
N1 Fe01 N5 156.24(11) . . ?
N3 Fe01 N1 78.25(11) . . ?
N3 Fe01 N10 103.68(12) . . ?
N3 Fe01 N6 99.31(12) . . ?
N3 Fe01 N8 177.73(12) . . ?
N3 Fe01 N5 78.74(11) . . ?
N10 Fe01 N5 86.39(11) . . ?
N6 Fe01 N1 90.18(12) . . ?
N6 Fe01 N10 156.98(11) . . ?
N6 Fe01 N5 99.27(12) . . ?
N8 Fe01 N1 100.76(11) . . ?
N8 Fe01 N10 78.38(12) . . ?
N8 Fe01 N6 78.61(12) . . ?
N8 Fe01 N5 102.45(11) . . ?
C55 S2 C56 89.71(16) . . ?
C24 S1 C25 89.58(17) . . ?
N1 N2 C7 112.8(3) . . ?
N2 N1 Fe01 117.1(2) . . ?
N2 N1 C1 113.0(3) . . ?
C1 N1 Fe01 129.0(2) . . ?
N4 N3 Fe01 122.5(2) . . ?
C7 N3 Fe01 117.1(2) . . ?
C7 N3 N4 120.4(3) . . ?
C55 N10 Fe01 109.8(2) . . ?
C55 N10 C61 112.9(3) . . ?
C61 N10 Fe01 137.3(2) . . ?
N7 N6 Fe01 117.3(2) . . ?
N7 N6 C31 112.7(3) . . ?
C31 N6 Fe01 129.0(2) . . ?
N9 N8 Fe01 122.6(2) . . ?
C37 N8 Fe01 116.4(2) . . ?
C37 N8 N9 121.0(3) . . ?
C24 N5 Fe01 109.3(2) . . ?
C24 N5 C30 111.7(3) . . ?
C30 N5 Fe01 138.1(2) . . ?
C55 N9 N8 105.5(3) . . ?
N6 N7 C37 112.5(3) . . ?
C24 N4 N3 105.8(3) . . ?
N2 C7 C8 119.8(3) . . ?
N3 C7 N2 114.3(3) . . ?
N3 C7 C8 125.9(3) . . ?
C8 C21 C22 123.0(3) . . ?
C8 C21 C20 118.8(3) . . ?
C20 C21 C22 118.2(3) . . ?
C6 C1 N1 120.0(3) . . ?
C6 C1 C2 121.0(3) . . ?
C2 C1 N1 118.9(3) . . ?
N10 C55 S2 113.8(2) . . ?
N10 C55 N9 123.6(3) . . ?
N9 C55 S2 122.5(2) . . ?
C21 C8 C7 121.1(3) . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 C21 120.0(3) . . ?
N10 C61 C60 127.0(3) . . ?
N10 C61 C56 113.3(3) . . ?
C60 C61 C56 119.7(3) . . ?
N8 C37 N7 114.8(3) . . ?
N8 C37 C38 126.3(3) . . ?
N7 C37 C38 118.8(3) . . ?
C1 C6 H6 120.4 . . ?
C1 C6 C5 119.2(3) . . ?
C5 C6 H6 120.4 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 H22 119.2 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 C11 120.2(3) . . ?
C11 C20 C19 119.8(3) . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C18 121.7(3) . . ?
C18 C23 H23 119.1 . . ?
C36 C31 N6 120.3(3) . . ?
C36 C31 C32 120.6(3) . . ?
C32 C31 N6 119.1(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2 120.4 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 119.9 . . ?
C14 C19 C20 119.7(3) . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 C14 120.0(3) . . ?
C61 C60 H60 120.6 . . ?
C61 C60 C59 118.7(3) . . ?
C59 C60 H60 120.6 . . ?
C20 C11 C12 119.0(3) . . ?
C10 C11 C20 118.9(3) . . ?
C10 C11 C12 122.0(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C61 C56 S2 110.3(3) . . ?
C57 C56 S2 128.6(3) . . ?
C57 C56 C61 121.1(3) . . ?
N5 C24 S1 114.9(3) . . ?
N5 C24 N4 123.4(3) . . ?
N4 C24 S1 121.6(2) . . ?
C30 C25 S1 110.7(3) . . ?
C26 C25 S1 128.2(3) . . ?
C26 C25 C30 121.0(4) . . ?
C38 C51 C50 123.2(3) . . ?
C38 C51 C53 118.5(3) . . ?
C53 C51 C50 118.3(3) . . ?
N5 C30 C25 113.1(3) . . ?
C29 C30 N5 127.1(3) . . ?
C29 C30 C25 119.8(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(4) . . ?
C10 C9 H9 119.5 . . ?
C51 C50 H50 119.2 . . ?
C49 C50 C51 121.7(3) . . ?
C49 C50 H50 119.2 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C19 C14 C13 118.7(3) . . ?
C15 C14 C19 118.3(4) . . ?
C15 C14 C13 123.0(3) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 C25 118.6(4) . . ?
C27 C26 H26 120.7 . . ?
C19 C18 C23 118.2(3) . . ?
C17 C18 C23 122.9(4) . . ?
C17 C18 C19 118.9(3) . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(4) . . ?
C13 C12 H12 119.5 . . ?
C51 C38 C37 120.5(3) . . ?
C39 C38 C37 119.5(3) . . ?
C39 C38 C51 119.9(3) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.9(4) . . ?
C35 C36 H36 120.1 . . ?
C14 C13 H13 119.2 . . ?
C12 C13 C14 121.7(3) . . ?
C12 C13 H13 119.2 . . ?
C59 C58 H58 119.9 . . ?
C59 C58 C57 120.3(4) . . ?
C57 C58 H58 119.9 . . ?
C60 C59 H59 119.3 . . ?
C58 C59 C60 121.3(4) . . ?
C58 C59 H59 119.3 . . ?
C56 C57 C58 118.8(4) . . ?
C56 C57 H57 120.6 . . ?
C58 C57 H57 120.6 . . ?
C51 C53 C52 119.6(3) . . ?
C54 C53 C51 120.3(3) . . ?
C54 C53 C52 120.1(3) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 C30 118.6(4) . . ?
C28 C29 H29 120.7 . . ?
C50 C49 H49 119.2 . . ?
C50 C49 C48 121.6(4) . . ?
C48 C49 H49 119.2 . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.1(4) . . ?
C33 C32 H32 120.4 . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(4) . . ?
C40 C39 H39 119.3 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C18 C17 H17 119.5 . . ?
C16 C17 C18 121.0(4) . . ?
C16 C17 H17 119.5 . . ?
C53 C54 C42 118.6(4) . . ?
C40 C54 C53 119.4(3) . . ?
C40 C54 C42 122.0(4) . . ?
C48 C52 C53 120.2(3) . . ?
C48 C52 C44 119.9(4) . . ?
C44 C52 C53 119.9(4) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(4) . . ?
C16 C15 H15 119.3 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.3(4) . . ?
C15 C16 H16 119.8 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(4) . . ?
C28 C27 H27 119.6 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 119.9(4) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C52 C48 C49 118.7(4) . . ?
C47 C48 C49 122.4(4) . . ?
C47 C48 C52 118.9(4) . . ?
C54 C42 H42 119.5 . . ?
C43 C42 C54 121.0(4) . . ?
C43 C42 H42 119.5 . . ?
C39 C40 C54 120.4(4) . . ?
C39 C40 H40 119.8 . . ?
C54 C40 H40 119.8 . . ?
C48 C47 H47 119.7 . . ?
C46 C47 C48 120.6(5) . . ?
C46 C47 H47 119.7 . . ?
C47 C46 H46 119.6 . . ?
C45 C46 C47 120.8(4) . . ?
C45 C46 H46 119.6 . . ?
C42 C43 H43 119.0 . . ?
C42 C43 C44 122.0(4) . . ?
C44 C43 H43 119.0 . . ?
C52 C44 C43 118.4(4) . . ?
C45 C44 C52 118.5(4) . . ?
C45 C44 C43 123.1(4) . . ?
C46 C45 C44 121.2(4) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
Cl1 C41 H41A 110.8 . . ?
Cl1 C41 H41B 110.8 . . ?
Cl2 C41 Cl1 104.7(4) . . ?
Cl2 C41 H41A 110.8 . . ?
Cl2 C41 H41B 110.8 . . ?
H41A C41 H41B 108.9 . . ?

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
Fe01 N1 C1 C6 129.9(3) . . . . ?
Fe01 N1 C1 C2 -52.4(4) . . . . ?
Fe01 N3 N4 C24 2.2(4) . . . . ?
Fe01 N3 C7 N2 -2.5(4) . . . . ?
Fe01 N3 C7 C8 178.3(3) . . . . ?
Fe01 N10 C55 S2 -179.17(15) . . . . ?
Fe01 N10 C55 N9 3.4(4) . . . . ?
Fe01 N10 C61 C60 -2.3(5) . . . . ?
Fe01 N10 C61 C56 177.9(2) . . . . ?
Fe01 N6 N7 C37 7.0(4) . . . . ?
Fe01 N6 C31 C36 125.0(3) . . . . ?
Fe01 N6 C31 C32 -56.8(4) . . . . ?
Fe01 N8 N9 C55 -1.8(3) . . . . ?
Fe01 N8 C37 N7 -0.9(4) . . . . ?
Fe01 N8 C37 C38 -180.0(3) . . . . ?
Fe01 N5 C24 S1 -172.54(16) . . . . ?
Fe01 N5 C24 N4 5.1(4) . . . . ?
Fe01 N5 C30 C25 168.4(3) . . . . ?
Fe01 N5 C30 C29 -11.9(6) . . . . ?
S2 C56 C57 C58 179.6(3) . . . . ?
S1 C25 C30 N5 -0.2(4) . . . . ?
S1 C25 C30 C29 -179.9(3) . . . . ?
S1 C25 C26 C27 179.8(4) . . . . ?
N2 N1 C1 C6 -39.0(4) . . . . ?
N2 N1 C1 C2 138.6(3) . . . . ?
N2 C7 C8 C21 -54.5(5) . . . . ?
N2 C7 C8 C9 122.9(4) . . . . ?
N1 Fe01 N3 N4 -173.9(3) . . . . ?
N1 Fe01 N3 C7 4.4(2) . . . . ?
N1 Fe01 N8 N9 94.1(2) . . . . ?
N1 Fe01 N8 C37 -84.5(3) . . . . ?
N1 N2 C7 N3 -2.4(4) . . . . ?
N1 N2 C7 C8 176.9(3) . . . . ?
N1 C1 C6 C5 177.2(3) . . . . ?
N1 C1 C2 C3 -177.2(3) . . . . ?
N3 N4 C24 S1 172.6(2) . . . . ?
N3 N4 C24 N5 -4.9(4) . . . . ?
N3 C7 C8 C21 124.7(4) . . . . ?
N3 C7 C8 C9 -58.0(5) . . . . ?
N10 Fe01 N3 N4 -83.3(3) . . . . ?
N10 Fe01 N3 C7 95.0(2) . . . . ?
N10 Fe01 N8 N9 2.8(2) . . . . ?
N10 Fe01 N8 C37 -175.7(3) . . . . ?
N10 C61 C60 C59 -178.8(3) . . . . ?
N10 C61 C56 S2 0.0(4) . . . . ?
N10 C61 C56 C57 179.6(3) . . . . ?
N6 Fe01 N3 N4 97.8(3) . . . . ?
N6 Fe01 N3 C7 -83.9(3) . . . . ?
N6 Fe01 N8 N9 -177.9(3) . . . . ?
N6 Fe01 N8 C37 3.5(2) . . . . ?
N6 N7 C37 N8 -3.9(4) . . . . ?
N6 N7 C37 C38 175.3(3) . . . . ?
N6 C31 C36 C35 178.0(4) . . . . ?
N6 C31 C32 C33 -177.0(3) . . . . ?
N8 N9 C55 S2 -178.5(2) . . . . ?
N8 N9 C55 N10 -1.3(4) . . . . ?
N8 C37 C38 C51 -109.1(4) . . . . ?
N8 C37 C38 C39 73.8(5) . . . . ?
N5 Fe01 N3 N4 0.1(2) . . . . ?
N5 Fe01 N3 C7 178.4(3) . . . . ?
N5 Fe01 N8 N9 -80.8(3) . . . . ?
N5 Fe01 N8 C37 100.6(3) . . . . ?
N5 C30 C29 C28 -179.2(4) . . . . ?
N9 N8 C37 N7 -179.5(3) . . . . ?
N9 N8 C37 C38 1.4(5) . . . . ?
N7 N6 C31 C36 -43.0(4) . . . . ?
N7 N6 C31 C32 135.2(3) . . . . ?
N7 C37 C38 C51 71.9(5) . . . . ?
N7 C37 C38 C39 -105.2(4) . . . . ?
N4 N3 C7 N2 175.9(3) . . . . ?
N4 N3 C7 C8 -3.4(5) . . . . ?
C7 N2 N1 Fe01 6.1(4) . . . . ?
C7 N2 N1 C1 176.5(3) . . . . ?
C7 N3 N4 C24 -176.0(3) . . . . ?
C7 C8 C9 C10 -176.0(3) . . . . ?
C21 C8 C9 C10 1.4(6) . . . . ?
C21 C22 C23 C18 0.2(5) . . . . ?
C21 C20 C19 C14 177.7(3) . . . . ?
C21 C20 C19 C18 -0.2(5) . . . . ?
C21 C20 C11 C10 -1.4(5) . . . . ?
C21 C20 C11 C12 179.9(3) . . . . ?
C1 C6 C5 C4 0.2(6) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C55 S2 C56 C61 -0.6(3) . . . . ?
C55 S2 C56 C57 180.0(4) . . . . ?
C55 N10 C61 C60 -179.5(3) . . . . ?
C55 N10 C61 C56 0.7(4) . . . . ?
C8 C21 C22 C23 176.6(3) . . . . ?
C8 C21 C20 C19 -176.6(3) . . . . ?
C8 C21 C20 C11 3.0(5) . . . . ?
C61 N10 C55 S2 -1.2(4) . . . . ?
C61 N10 C55 N9 -178.6(3) . . . . ?
C61 C60 C59 C58 -1.6(6) . . . . ?
C61 C56 C57 C58 0.2(6) . . . . ?
C37 N8 N9 C55 176.7(3) . . . . ?
C37 C38 C39 C40 175.1(4) . . . . ?
C6 C1 C2 C3 0.4(5) . . . . ?
C6 C5 C4 C3 0.0(6) . . . . ?
C22 C21 C8 C7 -6.0(5) . . . . ?
C22 C21 C8 C9 176.7(3) . . . . ?
C22 C21 C20 C19 3.7(5) . . . . ?
C22 C21 C20 C11 -176.7(3) . . . . ?
C22 C23 C18 C19 3.4(5) . . . . ?
C22 C23 C18 C17 -176.0(3) . . . . ?
C20 C21 C8 C7 174.4(3) . . . . ?
C20 C21 C8 C9 -2.9(5) . . . . ?
C20 C21 C22 C23 -3.8(5) . . . . ?
C20 C19 C14 C13 3.1(5) . . . . ?
C20 C19 C14 C15 -176.5(3) . . . . ?
C20 C19 C18 C23 -3.4(5) . . . . ?
C20 C19 C18 C17 176.1(3) . . . . ?
C20 C11 C10 C9 -0.2(6) . . . . ?
C20 C11 C12 C13 1.6(5) . . . . ?
C23 C18 C17 C16 -179.8(4) . . . . ?
C31 N6 N7 C37 176.5(3) . . . . ?
C31 C36 C35 C34 -0.5(6) . . . . ?
C31 C32 C33 C34 -1.5(6) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C19 C20 C11 C10 178.2(3) . . . . ?
C19 C20 C11 C12 -0.5(5) . . . . ?
C19 C14 C13 C12 -2.0(5) . . . . ?
C19 C14 C15 C16 0.0(5) . . . . ?
C19 C18 C17 C16 0.7(6) . . . . ?
C60 C61 C56 S2 -179.7(3) . . . . ?
C60 C61 C56 C57 -0.2(5) . . . . ?
C11 C20 C19 C14 -1.9(5) . . . . ?
C11 C20 C19 C18 -179.8(3) . . . . ?
C11 C10 C9 C8 0.2(6) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C10 C11 C12 C13 -177.0(4) . . . . ?
C56 S2 C55 N10 1.0(3) . . . . ?
C56 S2 C55 N9 178.5(3) . . . . ?
C56 C61 C60 C59 0.9(5) . . . . ?
C24 S1 C25 C30 -0.5(3) . . . . ?
C24 S1 C25 C26 -179.4(4) . . . . ?
C24 N5 C30 C25 1.0(4) . . . . ?
C24 N5 C30 C29 -179.3(4) . . . . ?
C25 S1 C24 N5 1.2(3) . . . . ?
C25 S1 C24 N4 -176.5(3) . . . . ?
C25 C30 C29 C28 0.5(6) . . . . ?
C25 C26 C27 C28 -0.7(7) . . . . ?
C51 C50 C49 C48 0.5(6) . . . . ?
C51 C38 C39 C40 -1.9(6) . . . . ?
C51 C53 C54 C42 179.5(4) . . . . ?
C51 C53 C54 C40 -0.5(6) . . . . ?
C51 C53 C52 C48 0.2(5) . . . . ?
C51 C53 C52 C44 -179.7(3) . . . . ?
C30 N5 C24 S1 -1.5(4) . . . . ?
C30 N5 C24 N4 176.2(3) . . . . ?
C30 C25 C26 C27 1.0(6) . . . . ?
C30 C29 C28 C27 -0.2(7) . . . . ?
C50 C51 C38 C37 3.1(5) . . . . ?
C50 C51 C38 C39 -179.8(4) . . . . ?
C50 C51 C53 C54 -179.0(3) . . . . ?
C50 C51 C53 C52 1.1(5) . . . . ?
C50 C49 C48 C52 0.9(6) . . . . ?
C50 C49 C48 C47 -177.1(4) . . . . ?
C14 C19 C18 C23 178.7(3) . . . . ?
C14 C19 C18 C17 -1.8(5) . . . . ?
C14 C15 C16 C17 -1.0(6) . . . . ?
C26 C25 C30 N5 178.8(4) . . . . ?
C26 C25 C30 C29 -0.9(6) . . . . ?
C26 C27 C28 C29 0.4(8) . . . . ?
C18 C19 C14 C13 -179.0(3) . . . . ?
C18 C19 C14 C15 1.5(5) . . . . ?
C18 C17 C16 C15 0.7(6) . . . . ?
C12 C11 C10 C9 178.5(4) . . . . ?
C38 C51 C50 C49 179.2(4) . . . . ?
C38 C51 C53 C54 0.3(5) . . . . ?
C38 C51 C53 C52 -179.5(3) . . . . ?
C38 C39 C40 C54 1.8(7) . . . . ?
C36 C31 C32 C33 1.2(6) . . . . ?
C13 C14 C15 C16 -179.6(4) . . . . ?
C59 C58 C57 C56 -0.9(7) . . . . ?
C57 C58 C59 C60 1.6(7) . . . . ?
C53 C51 C50 C49 -1.5(5) . . . . ?
C53 C51 C38 C37 -176.2(3) . . . . ?
C53 C51 C38 C39 0.9(5) . . . . ?
C53 C54 C42 C43 0.5(7) . . . . ?
C53 C54 C40 C39 -0.5(6) . . . . ?
C53 C52 C48 C49 -1.2(5) . . . . ?
C53 C52 C48 C47 176.8(4) . . . . ?
C53 C52 C44 C43 -0.1(6) . . . . ?
C53 C52 C44 C45 -177.9(4) . . . . ?
C49 C48 C47 C46 -180.0(4) . . . . ?
C32 C31 C36 C35 -0.2(6) . . . . ?
C32 C33 C34 C35 0.8(6) . . . . ?
C33 C34 C35 C36 0.2(7) . . . . ?
C54 C53 C52 C48 -179.6(3) . . . . ?
C54 C53 C52 C44 0.5(5) . . . . ?
C54 C42 C43 C44 -0.1(7) . . . . ?
C52 C53 C54 C42 -0.6(6) . . . . ?
C52 C53 C54 C40 179.4(4) . . . . ?
C52 C48 C47 C46 2.1(7) . . . . ?
C52 C44 C45 C46 0.2(7) . . . . ?
C15 C14 C13 C12 177.5(4) . . . . ?
C48 C52 C44 C43 180.0(4) . . . . ?
C48 C52 C44 C45 2.2(6) . . . . ?
C48 C47 C46 C45 0.3(8) . . . . ?
C42 C54 C40 C39 179.5(4) . . . . ?
C42 C43 C44 C52 0.0(7) . . . . ?
C42 C43 C44 C45 177.6(5) . . . . ?
C40 C54 C42 C43 -179.6(4) . . . . ?
C47 C46 C45 C44 -1.5(7) . . . . ?
C43 C44 C45 C46 -177.4(4) . . . . ?
C44 C52 C48 C49 178.7(4) . . . . ?
C44 C52 C48 C47 -3.3(6) . . . . ?

_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_Complex_2
_database_code_depnum_ccdc_archive 'CCDC 2376421'
loop_
_audit_author_name
_audit_author_address
'Sunita '
;Indian Institute of Technology Jodhpur
India
;
_audit_update_record             
;
2024-08-08 deposited with the CCDC.	2025-01-16 downloaded from the CCDC.
;
_audit_creation_date             2023-01-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H34 Cl2 Fe N10 O2 S2'
_chemical_formula_sum            'C54 H34 Cl2 Fe N10 O2 S2'
_chemical_formula_weight         1045.78
_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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2395(4)
_cell_length_b                   31.2736(10)
_cell_length_c                   13.8511(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.7710(10)
_cell_angle_gamma                90
_cell_volume                     4521.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    73504
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.360
_cell_measurement_theta_min      2.391
_shelx_estimated_absorpt_T_max   0.753
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6438
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1212 before and 0.0654 after correction.
The Ratio of minimum to maximum transmission is 0.8633.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Vapour diffusion'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            73504
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.360
_diffrn_reflns_theta_min         2.391
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9060
_reflns_number_total             11259
_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_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         11259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+4.1460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0964
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C23(H23), C29(H29), C40(H40), C47(H47), C5(H5), C20(H20),
 C24(H24), C16(H16), C30(H30), C32(H32), C53(H53), C43(H43), C36(H36), C46(H46),
  C45(H45), C26(H26), C51(H51), C38(H38), C50(H50), C13(H13), C19(H19),
 C17(H17), C44(H44), C18(H18), C39(H39), C9(H9), C37(H37), C25(H25), C52(H52),
 C10(H10), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.66376(2) 0.61738(2) 0.63375(2) 0.01501(7) Uani 1 1 d . . . . .
S2 S 0.70341(5) 0.51313(2) 0.43390(4) 0.02356(11) Uani 1 1 d . . . . .
S1 S 0.41102(5) 0.70301(2) 0.39215(4) 0.02456(11) Uani 1 1 d . . . . .
Cl1 Cl 1.19046(5) 0.48230(2) 0.98795(4) 0.02981(12) Uani 1 1 d . . . . .
Cl2 Cl 0.49592(7) 0.77580(2) 0.96307(5) 0.04208(16) Uani 1 1 d . . . . .
O2 O 0.39538(15) 0.60504(5) 0.91568(12) 0.0275(3) Uani 1 1 d . . . . .
O1 O 1.14803(14) 0.65755(5) 0.95512(13) 0.0310(4) Uani 1 1 d . . . . .
N5 N 0.50706(15) 0.64040(5) 0.52147(12) 0.0171(3) Uani 1 1 d . . . . .
N3 N 0.71888(15) 0.67325(5) 0.61761(12) 0.0171(3) Uani 1 1 d . . . . .
N8 N 0.61624(14) 0.56098(5) 0.65206(12) 0.0162(3) Uani 1 1 d . . . . .
N6 N 0.58998(15) 0.62515(5) 0.74183(12) 0.0170(3) Uani 1 1 d . . . . .
N4 N 0.64029(15) 0.70103(5) 0.54891(13) 0.0197(3) Uani 1 1 d . . . . .
N10 N 0.69939(14) 0.58679(5) 0.51994(12) 0.0170(3) Uani 1 1 d . . . . .
N9 N 0.62513(15) 0.52863(5) 0.59078(13) 0.0183(3) Uani 1 1 d . . . . .
N1 N 0.84241(15) 0.61662(5) 0.73178(12) 0.0168(3) Uani 1 1 d . . . . .
N7 N 0.56084(15) 0.58990(5) 0.77871(13) 0.0176(3) Uani 1 1 d . . . . .
N2 N 0.90585(15) 0.65226(5) 0.74093(13) 0.0180(3) Uani 1 1 d . . . . .
C41 C 0.57927(17) 0.55364(6) 0.73263(15) 0.0175(4) Uani 1 1 d . . . . .
C35 C 0.27849(18) 0.60971(6) 0.73449(16) 0.0215(4) Uani 1 1 d . . . . .
C22 C 0.39081(18) 0.62545(6) 0.45066(15) 0.0193(4) Uani 1 1 d . . . . .
C15 C 0.90576(18) 0.72532(6) 0.68247(15) 0.0194(4) Uani 1 1 d . . . . .
C1 C 0.91988(17) 0.58459(6) 0.80026(15) 0.0180(4) Uani 1 1 d . . . . .
C34 C 0.38257(19) 0.62210(6) 0.83360(16) 0.0205(4) Uani 1 1 d . . . . .
C6 C 1.02151(18) 0.59548(6) 0.89346(16) 0.0197(4) Uani 1 1 d . . . . .
C3 C 0.98296(19) 0.51030(6) 0.82870(16) 0.0224(4) Uani 1 1 d . . . . .
H3 H 0.968765 0.481802 0.808535 0.027 Uiso 1 1 calc R U . . .
C27 C 0.32447(19) 0.65570(7) 0.37412(16) 0.0227(4) Uani 1 1 d . . . . .
C21 C 0.52989(18) 0.68012(6) 0.49846(15) 0.0187(4) Uani 1 1 d . . . . .
C2 C 0.90204(18) 0.54190(6) 0.76981(16) 0.0213(4) Uani 1 1 d . . . . .
H2 H 0.834676 0.534472 0.708911 0.026 Uiso 1 1 calc R U . . .
C48 C 0.67106(17) 0.54552(6) 0.52245(15) 0.0179(4) Uani 1 1 d . . . . .
C23 C 0.33843(19) 0.58515(7) 0.44914(17) 0.0232(4) Uani 1 1 d . . . . .
H23 H 0.381502 0.564756 0.498645 0.028 Uiso 1 1 calc R U . . .
C33 C 0.46431(19) 0.66024(6) 0.83321(16) 0.0202(4) Uani 1 1 d . . . . .
C42 C 0.55971(18) 0.51211(6) 0.77487(15) 0.0184(4) Uani 1 1 d . . . . .
C14 C 0.83984(18) 0.68419(6) 0.67731(15) 0.0175(4) Uani 1 1 d . . . . .
C29 C 0.6233(2) 0.70021(6) 0.79132(16) 0.0228(4) Uani 1 1 d . . . . .
H29 H 0.682633 0.701866 0.759187 0.027 Uiso 1 1 calc R U . . .
C49 C 0.75215(18) 0.55811(7) 0.38462(16) 0.0217(4) Uani 1 1 d . . . . .
C40 C 0.2447(2) 0.63546(7) 0.64656(17) 0.0262(4) Uani 1 1 d . . . . .
H40 H 0.289612 0.660588 0.648143 0.031 Uiso 1 1 calc R U . . .
C47 C 0.49520(19) 0.51067(6) 0.84393(15) 0.0208(4) Uani 1 1 d . . . . .
H47 H 0.463659 0.535735 0.861659 0.025 Uiso 1 1 calc R U . . .
C5 C 1.10406(19) 0.56376(6) 0.95087(16) 0.0226(4) Uani 1 1 d . . . . .
H5 H 1.172246 0.570764 1.011616 0.027 Uiso 1 1 calc R U . . .
C20 C 0.84454(19) 0.76239(6) 0.63125(16) 0.0220(4) Uani 1 1 d . . . . .
H20 H 0.757513 0.761691 0.590739 0.026 Uiso 1 1 calc R U . . .
C24 C 0.2208(2) 0.57588(7) 0.37248(18) 0.0273(5) Uani 1 1 d . . . . .
H24 H 0.183624 0.549266 0.371915 0.033 Uiso 1 1 calc R U . . .
C54 C 0.74396(18) 0.59506(6) 0.44066(15) 0.0195(4) Uani 1 1 d . . . . .
C16 C 1.03774(19) 0.72740(7) 0.74372(17) 0.0248(4) Uani 1 1 d . . . . .
H16 H 1.080348 0.703147 0.778436 0.030 Uiso 1 1 calc R U . . .
C7 C 1.04693(19) 0.63979(6) 0.94067(16) 0.0226(4) Uani 1 1 d . . . . .
C30 C 0.6023(2) 0.73557(7) 0.84268(17) 0.0259(4) Uani 1 1 d . . . . .
H30 H 0.646641 0.760887 0.844850 0.031 Uiso 1 1 calc R U . . .
C4 C 1.08454(18) 0.52150(6) 0.91732(16) 0.0215(4) Uani 1 1 d . . . . .
C28 C 0.55714(18) 0.66205(6) 0.78686(15) 0.0184(4) Uani 1 1 d . . . . .
C32 C 0.4453(2) 0.69594(7) 0.88588(17) 0.0245(4) Uani 1 1 d . . . . .
H32 H 0.385814 0.694894 0.917864 0.029 Uiso 1 1 calc R U . . .
C53 C 0.77918(19) 0.63448(7) 0.41288(16) 0.0225(4) Uani 1 1 d . . . . .
H53 H 0.775031 0.659219 0.448758 0.027 Uiso 1 1 calc R U . . .
C43 C 0.6062(2) 0.47387(7) 0.75063(17) 0.0255(4) Uani 1 1 d . . . . .
H43 H 0.649733 0.474158 0.705122 0.031 Uiso 1 1 calc R U . . .
C36 C 0.2094(2) 0.57229(7) 0.73132(18) 0.0267(5) Uani 1 1 d . . . . .
H36 H 0.230341 0.555130 0.790140 0.032 Uiso 1 1 calc R U . . .
C8 C 0.95224(19) 0.65784(6) 0.98203(16) 0.0227(4) Uani 1 1 d . . . . .
C46 C 0.4782(2) 0.47204(7) 0.88598(17) 0.0252(4) Uani 1 1 d . . . . .
H46 H 0.435144 0.471434 0.931813 0.030 Uiso 1 1 calc R U . . .
C45 C 0.5242(2) 0.43433(7) 0.86080(17) 0.0267(5) Uani 1 1 d . . . . .
H45 H 0.511802 0.408539 0.889139 0.032 Uiso 1 1 calc R U . . .
C31 C 0.5146(2) 0.73284(6) 0.89076(17) 0.0259(4) Uani 1 1 d . . . . .
C26 C 0.2069(2) 0.64617(7) 0.29607(17) 0.0279(5) Uani 1 1 d . . . . .
H26 H 0.163690 0.666270 0.245817 0.034 Uiso 1 1 calc R U . . .
C51 C 0.8271(2) 0.59928(8) 0.27509(17) 0.0277(5) Uani 1 1 d . . . . .
H51 H 0.854056 0.601445 0.219413 0.033 Uiso 1 1 calc R U . . .
C38 C 0.0777(2) 0.58613(8) 0.55348(19) 0.0321(5) Uani 1 1 d . . . . .
H38 H 0.011504 0.578011 0.492546 0.039 Uiso 1 1 calc R U . . .
C50 C 0.79396(19) 0.55994(7) 0.30199(16) 0.0258(4) Uani 1 1 d . . . . .
H50 H 0.799385 0.535360 0.266042 0.031 Uiso 1 1 calc R U . . .
C13 C 0.8480(2) 0.63429(7) 0.98498(17) 0.0255(4) Uani 1 1 d . . . . .
H13 H 0.832370 0.607094 0.955828 0.031 Uiso 1 1 calc R U . . .
C19 C 0.9128(2) 0.80032(7) 0.64043(17) 0.0261(4) Uani 1 1 d . . . . .
H19 H 0.870866 0.824701 0.605894 0.031 Uiso 1 1 calc R U . . .
C17 C 1.1041(2) 0.76541(7) 0.75233(19) 0.0296(5) Uani 1 1 d . . . . .
H17 H 1.190911 0.766542 0.793225 0.036 Uiso 1 1 calc R U . . .
C44 C 0.5885(2) 0.43530(7) 0.79359(17) 0.0276(5) Uani 1 1 d . . . . .
H44 H 0.620202 0.410096 0.776735 0.033 Uiso 1 1 calc R U . . .
C18 C 1.0418(2) 0.80210(7) 0.70019(18) 0.0285(5) Uani 1 1 d . . . . .
H18 H 1.086989 0.827479 0.705735 0.034 Uiso 1 1 calc R U . . .
C39 C 0.1438(2) 0.62373(8) 0.55630(18) 0.0313(5) Uani 1 1 d . . . . .
H39 H 0.120752 0.641147 0.497797 0.038 Uiso 1 1 calc R U . . .
C9 C 0.9739(2) 0.69871(7) 1.02624(18) 0.0303(5) Uani 1 1 d . . . . .
H9 H 1.042001 0.714990 1.023925 0.036 Uiso 1 1 calc R U . . .
C37 C 0.1098(2) 0.56067(8) 0.64066(19) 0.0313(5) Uani 1 1 d . . . . .
H37 H 0.064326 0.535619 0.638648 0.038 Uiso 1 1 calc R U . . .
C25 C 0.1569(2) 0.60587(8) 0.29598(18) 0.0311(5) Uani 1 1 d . . . . .
H25 H 0.079368 0.598520 0.244067 0.037 Uiso 1 1 calc R U . . .
C52 C 0.8207(2) 0.63588(7) 0.33019(17) 0.0270(5) Uani 1 1 d . . . . .
H52 H 0.844876 0.661999 0.311061 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8947(2) 0.71503(8) 1.07328(19) 0.0368(6) Uani 1 1 d . . . . .
H10 H 0.910900 0.741996 1.103716 0.044 Uiso 1 1 calc R U . . .
C11 C 0.7916(3) 0.69151(8) 1.07538(18) 0.0360(6) Uani 1 1 d . . . . .
H11 H 0.738042 0.702746 1.106564 0.043 Uiso 1 1 calc R U . . .
C12 C 0.7680(2) 0.65105(8) 1.03083(18) 0.0321(5) Uani 1 1 d . . . . .
H12 H 0.698339 0.635243 1.031849 0.038 Uiso 1 1 calc R U . . .


_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 N5 2.0018(16) . ?
Fe1 N3 1.8946(16) . ?
Fe1 N8 1.8869(16) . ?
Fe1 N6 1.9770(16) . ?
Fe1 N10 2.0071(16) . ?
Fe1 N1 1.9631(16) . ?
S2 C48 1.7302(19) . ?
S2 C49 1.738(2) . ?
S1 C27 1.737(2) . ?
S1 C21 1.7339(19) . ?
Cl1 C4 1.7359(19) . ?
Cl2 C31 1.734(2) . ?
O2 C34 1.215(2) . ?
O1 C7 1.213(2) . ?
N5 C22 1.392(2) . ?
N5 C21 1.331(2) . ?
N3 N4 1.348(2) . ?
N3 C14 1.347(2) . ?
N8 N9 1.348(2) . ?
N8 C41 1.347(2) . ?
N6 N7 1.307(2) . ?
N6 C28 1.424(2) . ?
N4 C21 1.346(2) . ?
N10 C48 1.333(2) . ?
N10 C54 1.390(2) . ?
N9 C48 1.343(3) . ?
N1 N2 1.304(2) . ?
N1 C1 1.431(2) . ?
N7 C41 1.354(2) . ?
N2 C14 1.356(2) . ?
C41 C42 1.474(3) . ?
C35 C34 1.487(3) . ?
C35 C40 1.390(3) . ?
C35 C36 1.396(3) . ?
C22 C27 1.410(3) . ?
C22 C23 1.388(3) . ?
C15 C14 1.473(3) . ?
C15 C20 1.400(3) . ?
C15 C16 1.411(3) . ?
C1 C6 1.412(3) . ?
C1 C2 1.392(3) . ?
C34 C33 1.507(3) . ?
C6 C5 1.389(3) . ?
C6 C7 1.514(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.385(3) . ?
C3 C4 1.376(3) . ?
C27 C26 1.394(3) . ?
C2 H2 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.385(3) . ?
C33 C28 1.414(3) . ?
C33 C32 1.393(3) . ?
C42 C47 1.399(3) . ?
C42 C43 1.395(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.382(3) . ?
C29 C28 1.396(3) . ?
C49 C54 1.414(3) . ?
C49 C50 1.390(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.390(3) . ?
C47 H47 0.9300 . ?
C47 C46 1.385(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.391(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.392(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.397(3) . ?
C54 C53 1.392(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(3) . ?
C7 C8 1.494(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.382(3) . ?
C32 H32 0.9300 . ?
C32 C31 1.380(3) . ?
C53 H53 0.9300 . ?
C53 C52 1.388(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.392(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.386(3) . ?
C8 C13 1.397(3) . ?
C8 C9 1.399(3) . ?
C46 H46 0.9300 . ?
C46 C45 1.383(3) . ?
C45 H45 0.9300 . ?
C45 C44 1.374(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.380(3) . ?
C51 H51 0.9300 . ?
C51 C50 1.376(3) . ?
C51 C52 1.392(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.383(3) . ?
C38 C37 1.378(3) . ?
C50 H50 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.383(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.379(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.397(3) . ?
C44 H44 0.9300 . ?
C18 H18 0.9300 . ?
C39 H39 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.381(3) . ?
C37 H37 0.9300 . ?
C25 H25 0.9300 . ?
C52 H52 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.383(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.390(3) . ?
C12 H12 0.9300 . ?

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
N5 Fe1 N10 86.31(6) . . ?
N3 Fe1 N5 78.96(7) . . ?
N3 Fe1 N6 102.90(7) . . ?
N3 Fe1 N10 100.23(7) . . ?
N3 Fe1 N1 78.31(7) . . ?
N8 Fe1 N5 103.26(7) . . ?
N8 Fe1 N3 177.55(7) . . ?
N8 Fe1 N6 78.11(7) . . ?
N8 Fe1 N10 78.99(7) . . ?
N8 Fe1 N1 99.42(7) . . ?
N6 Fe1 N5 92.80(7) . . ?
N6 Fe1 N10 156.24(7) . . ?
N1 Fe1 N5 157.10(7) . . ?
N1 Fe1 N6 94.95(7) . . ?
N1 Fe1 N10 94.97(7) . . ?
C48 S2 C49 89.10(10) . . ?
C21 S1 C27 89.11(9) . . ?
C22 N5 Fe1 138.77(13) . . ?
C21 N5 Fe1 109.25(12) . . ?
C21 N5 C22 111.03(16) . . ?
N4 N3 Fe1 121.36(12) . . ?
C14 N3 Fe1 117.49(13) . . ?
C14 N3 N4 121.15(16) . . ?
N9 N8 Fe1 121.75(12) . . ?
C41 N8 Fe1 117.41(13) . . ?
C41 N8 N9 120.75(16) . . ?
N7 N6 Fe1 115.38(12) . . ?
N7 N6 C28 111.66(15) . . ?
C28 N6 Fe1 132.92(13) . . ?
C21 N4 N3 106.84(15) . . ?
C48 N10 Fe1 108.77(13) . . ?
C48 N10 C54 111.12(16) . . ?
C54 N10 Fe1 140.11(13) . . ?
C48 N9 N8 106.63(15) . . ?
N2 N1 Fe1 116.05(12) . . ?
N2 N1 C1 110.95(15) . . ?
C1 N1 Fe1 132.96(12) . . ?
N6 N7 C41 114.69(16) . . ?
N1 N2 C14 114.75(15) . . ?
N8 C41 N7 113.32(17) . . ?
N8 C41 C42 128.04(17) . . ?
N7 C41 C42 118.63(17) . . ?
C40 C35 C34 121.58(19) . . ?
C40 C35 C36 119.3(2) . . ?
C36 C35 C34 119.02(19) . . ?
N5 C22 C27 113.63(17) . . ?
C23 C22 N5 126.71(18) . . ?
C23 C22 C27 119.66(18) . . ?
C20 C15 C14 123.70(17) . . ?
C20 C15 C16 118.44(18) . . ?
C16 C15 C14 117.85(17) . . ?
C6 C1 N1 121.61(17) . . ?
C2 C1 N1 119.12(17) . . ?
C2 C1 C6 119.02(17) . . ?
O2 C34 C35 121.94(19) . . ?
O2 C34 C33 119.35(19) . . ?
C35 C34 C33 118.34(17) . . ?
C1 C6 C7 125.10(17) . . ?
C5 C6 C1 119.55(18) . . ?
C5 C6 C7 115.31(17) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C4 C3 C2 119.35(19) . . ?
C22 C27 S1 110.59(14) . . ?
C26 C27 S1 127.78(17) . . ?
C26 C27 C22 121.62(19) . . ?
N5 C21 S1 115.62(14) . . ?
N5 C21 N4 123.47(17) . . ?
N4 C21 S1 120.79(15) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.09(19) . . ?
C3 C2 H2 119.5 . . ?
N10 C48 S2 115.68(14) . . ?
N10 C48 N9 123.86(17) . . ?
N9 C48 S2 120.41(14) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.7(2) . . ?
C24 C23 H23 120.6 . . ?
C28 C33 C34 125.92(18) . . ?
C32 C33 C34 114.88(18) . . ?
C32 C33 C28 119.19(18) . . ?
C47 C42 C41 119.42(17) . . ?
C43 C42 C41 122.36(18) . . ?
C43 C42 C47 118.20(18) . . ?
N3 C14 N2 113.33(16) . . ?
N3 C14 C15 128.80(17) . . ?
N2 C14 C15 117.87(16) . . ?
C30 C29 H29 119.4 . . ?
C30 C29 C28 121.13(19) . . ?
C28 C29 H29 119.4 . . ?
C54 C49 S2 110.59(15) . . ?
C50 C49 S2 127.48(17) . . ?
C50 C49 C54 121.9(2) . . ?
C35 C40 H40 119.9 . . ?
C39 C40 C35 120.1(2) . . ?
C39 C40 H40 119.9 . . ?
C42 C47 H47 119.9 . . ?
C46 C47 C42 120.21(19) . . ?
C46 C47 H47 119.9 . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C4 119.87(18) . . ?
C4 C5 H5 120.1 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.58(19) . . ?
C19 C20 H20 119.7 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.1(2) . . ?
C25 C24 H24 119.4 . . ?
N10 C54 C49 113.43(17) . . ?
N10 C54 C53 127.29(19) . . ?
C53 C54 C49 119.28(19) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.24(19) . . ?
C17 C16 H16 119.9 . . ?
O1 C7 C6 120.37(19) . . ?
O1 C7 C8 121.40(19) . . ?
C8 C7 C6 117.67(17) . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.18(19) . . ?
C31 C30 H30 120.4 . . ?
C3 C4 Cl1 119.46(16) . . ?
C3 C4 C5 121.04(18) . . ?
C5 C4 Cl1 119.50(16) . . ?
C33 C28 N6 121.41(17) . . ?
C29 C28 N6 119.46(17) . . ?
C29 C28 C33 119.01(18) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 C33 120.20(19) . . ?
C31 C32 H32 119.9 . . ?
C54 C53 H53 120.9 . . ?
C52 C53 C54 118.2(2) . . ?
C52 C53 H53 120.9 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 120.9(2) . . ?
C44 C43 H43 119.5 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(2) . . ?
C37 C36 H36 120.0 . . ?
C13 C8 C7 122.44(19) . . ?
C13 C8 C9 118.7(2) . . ?
C9 C8 C7 118.7(2) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 C47 121.0(2) . . ?
C45 C46 H46 119.5 . . ?
C46 C45 H45 120.3 . . ?
C44 C45 C46 119.46(19) . . ?
C44 C45 H45 120.3 . . ?
C30 C31 Cl2 119.43(17) . . ?
C32 C31 Cl2 119.30(17) . . ?
C32 C31 C30 121.22(19) . . ?
C27 C26 H26 121.2 . . ?
C25 C26 C27 117.7(2) . . ?
C25 C26 H26 121.2 . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.8(2) . . ?
C52 C51 H51 119.6 . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(2) . . ?
C49 C50 H50 121.1 . . ?
C51 C50 C49 117.9(2) . . ?
C51 C50 H50 121.1 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.6(2) . . ?
C12 C13 H13 119.7 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.7(2) . . ?
C18 C19 H19 119.7 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.7(2) . . ?
C18 C17 H17 119.7 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(2) . . ?
C45 C44 H44 119.9 . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 120.0(2) . . ?
C38 C39 H39 120.0 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(2) . . ?
C38 C37 H37 119.9 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(2) . . ?
C26 C25 H25 119.4 . . ?
C53 C52 C51 121.9(2) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.9(2) . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?

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 N5 C22 C27 -168.40(15) . . . . ?
Fe1 N5 C22 C23 11.1(3) . . . . ?
Fe1 N5 C21 S1 172.78(9) . . . . ?
Fe1 N5 C21 N4 -3.3(2) . . . . ?
Fe1 N3 N4 C21 -2.8(2) . . . . ?
Fe1 N3 C14 N2 0.7(2) . . . . ?
Fe1 N3 C14 C15 -178.42(16) . . . . ?
Fe1 N8 N9 C48 0.0(2) . . . . ?
Fe1 N8 C41 N7 10.7(2) . . . . ?
Fe1 N8 C41 C42 -168.25(15) . . . . ?
Fe1 N6 N7 C41 -3.5(2) . . . . ?
Fe1 N6 C28 C33 156.01(15) . . . . ?
Fe1 N6 C28 C29 -28.0(3) . . . . ?
Fe1 N10 C48 S2 -176.78(9) . . . . ?
Fe1 N10 C48 N9 0.6(2) . . . . ?
Fe1 N10 C54 C49 178.02(15) . . . . ?
Fe1 N10 C54 C53 -2.1(3) . . . . ?
Fe1 N1 N2 C14 -2.8(2) . . . . ?
Fe1 N1 C1 C6 -151.07(16) . . . . ?
Fe1 N1 C1 C2 34.8(3) . . . . ?
S2 C49 C54 N10 -0.2(2) . . . . ?
S2 C49 C54 C53 179.92(15) . . . . ?
S2 C49 C50 C51 179.39(16) . . . . ?
S1 C27 C26 C25 178.75(18) . . . . ?
O2 C34 C33 C28 115.4(2) . . . . ?
O2 C34 C33 C32 -63.2(3) . . . . ?
O1 C7 C8 C13 -166.9(2) . . . . ?
O1 C7 C8 C9 8.4(3) . . . . ?
N5 Fe1 N3 N4 1.05(14) . . . . ?
N5 Fe1 N3 C14 -178.83(15) . . . . ?
N5 Fe1 N8 N9 83.72(14) . . . . ?
N5 Fe1 N8 C41 -99.76(14) . . . . ?
N5 C22 C27 S1 0.4(2) . . . . ?
N5 C22 C27 C26 179.33(19) . . . . ?
N5 C22 C23 C24 179.82(19) . . . . ?
N3 N4 C21 S1 -171.90(14) . . . . ?
N3 N4 C21 N5 4.0(3) . . . . ?
N8 N9 C48 S2 176.83(13) . . . . ?
N8 N9 C48 N10 -0.4(2) . . . . ?
N8 C41 C42 C47 -166.32(18) . . . . ?
N8 C41 C42 C43 15.4(3) . . . . ?
N6 Fe1 N3 N4 -89.31(15) . . . . ?
N6 Fe1 N3 C14 90.81(15) . . . . ?
N6 Fe1 N8 N9 173.82(15) . . . . ?
N6 Fe1 N8 C41 -9.66(13) . . . . ?
N6 N7 C41 N8 -4.3(2) . . . . ?
N6 N7 C41 C42 174.80(16) . . . . ?
N4 N3 C14 N2 -179.18(16) . . . . ?
N4 N3 C14 C15 1.7(3) . . . . ?
N10 Fe1 N3 N4 85.20(15) . . . . ?
N10 Fe1 N3 C14 -94.68(15) . . . . ?
N10 Fe1 N8 N9 0.22(13) . . . . ?
N10 Fe1 N8 C41 176.74(15) . . . . ?
N10 C54 C53 C52 -179.56(18) . . . . ?
N9 N8 C41 N7 -172.72(16) . . . . ?
N9 N8 C41 C42 8.3(3) . . . . ?
N1 Fe1 N3 N4 178.22(15) . . . . ?
N1 Fe1 N3 C14 -1.66(14) . . . . ?
N1 Fe1 N8 N9 -93.06(14) . . . . ?
N1 Fe1 N8 C41 83.46(14) . . . . ?
N1 N2 C14 N3 1.4(2) . . . . ?
N1 N2 C14 C15 -179.39(16) . . . . ?
N1 C1 C6 C5 -171.95(18) . . . . ?
N1 C1 C6 C7 10.7(3) . . . . ?
N1 C1 C2 C3 173.57(18) . . . . ?
N7 N6 C28 C33 -21.6(2) . . . . ?
N7 N6 C28 C29 154.34(18) . . . . ?
N7 C41 C42 C47 14.8(3) . . . . ?
N7 C41 C42 C43 -163.56(19) . . . . ?
N2 N1 C1 C6 26.7(2) . . . . ?
N2 N1 C1 C2 -147.42(18) . . . . ?
C41 N8 N9 C48 -176.39(16) . . . . ?
C41 C42 C47 C46 -178.73(18) . . . . ?
C41 C42 C43 C44 178.62(19) . . . . ?
C35 C34 C33 C28 -71.4(3) . . . . ?
C35 C34 C33 C32 109.9(2) . . . . ?
C35 C40 C39 C38 -0.7(3) . . . . ?
C35 C36 C37 C38 -0.5(3) . . . . ?
C22 N5 C21 S1 1.8(2) . . . . ?
C22 N5 C21 N4 -174.25(18) . . . . ?
C22 C27 C26 C25 0.0(3) . . . . ?
C22 C23 C24 C25 1.8(3) . . . . ?
C15 C20 C19 C18 -0.1(3) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C1 N1 N2 C14 178.99(16) . . . . ?
C1 C6 C5 C4 -1.3(3) . . . . ?
C1 C6 C7 O1 -120.8(2) . . . . ?
C1 C6 C7 C8 67.7(3) . . . . ?
C34 C35 C40 C39 -177.62(19) . . . . ?
C34 C35 C36 C37 178.27(19) . . . . ?
C34 C33 C28 N6 -5.4(3) . . . . ?
C34 C33 C28 C29 178.64(19) . . . . ?
C34 C33 C32 C31 -179.91(19) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
C6 C5 C4 Cl1 178.48(16) . . . . ?
C6 C5 C4 C3 -1.2(3) . . . . ?
C6 C7 C8 C13 4.6(3) . . . . ?
C6 C7 C8 C9 179.86(18) . . . . ?
C27 S1 C21 N5 -1.35(16) . . . . ?
C27 S1 C21 N4 174.81(17) . . . . ?
C27 C22 C23 C24 -0.7(3) . . . . ?
C27 C26 C25 C24 1.1(3) . . . . ?
C21 S1 C27 C22 0.49(16) . . . . ?
C21 S1 C27 C26 -178.4(2) . . . . ?
C21 N5 C22 C27 -1.4(2) . . . . ?
C21 N5 C22 C23 178.1(2) . . . . ?
C2 C1 C6 C5 2.2(3) . . . . ?
C2 C1 C6 C7 -175.19(19) . . . . ?
C2 C3 C4 Cl1 -177.00(16) . . . . ?
C2 C3 C4 C5 2.7(3) . . . . ?
C48 S2 C49 C54 1.54(15) . . . . ?
C48 S2 C49 C50 -178.25(19) . . . . ?
C48 N10 C54 C49 -1.8(2) . . . . ?
C48 N10 C54 C53 178.08(19) . . . . ?
C23 C22 C27 S1 -179.14(16) . . . . ?
C23 C22 C27 C26 -0.2(3) . . . . ?
C23 C24 C25 C26 -2.1(4) . . . . ?
C33 C32 C31 Cl2 -176.32(16) . . . . ?
C33 C32 C31 C30 1.0(3) . . . . ?
C42 C47 C46 C45 0.0(3) . . . . ?
C42 C43 C44 C45 0.1(3) . . . . ?
C14 N3 N4 C21 177.09(17) . . . . ?
C14 C15 C20 C19 179.39(19) . . . . ?
C14 C15 C16 C17 -179.2(2) . . . . ?
C29 C30 C31 Cl2 175.47(17) . . . . ?
C29 C30 C31 C32 -1.8(3) . . . . ?
C49 S2 C48 N10 -2.73(15) . . . . ?
C49 S2 C48 N9 179.78(16) . . . . ?
C49 C54 C53 C52 0.3(3) . . . . ?
C40 C35 C34 O2 164.3(2) . . . . ?
C40 C35 C34 C33 -8.6(3) . . . . ?
C40 C35 C36 C37 1.2(3) . . . . ?
C47 C42 C43 C44 0.3(3) . . . . ?
C47 C46 C45 C44 0.4(3) . . . . ?
C5 C6 C7 O1 61.7(3) . . . . ?
C5 C6 C7 C8 -109.8(2) . . . . ?
C20 C15 C14 N3 7.5(3) . . . . ?
C20 C15 C14 N2 -171.62(19) . . . . ?
C20 C15 C16 C17 0.0(3) . . . . ?
C20 C19 C18 C17 -0.3(4) . . . . ?
C54 N10 C48 S2 3.1(2) . . . . ?
C54 N10 C48 N9 -179.52(17) . . . . ?
C54 C49 C50 C51 -0.4(3) . . . . ?
C54 C53 C52 C51 0.3(3) . . . . ?
C16 C15 C14 N3 -173.4(2) . . . . ?
C16 C15 C14 N2 7.5(3) . . . . ?
C16 C15 C20 C19 0.2(3) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C7 C6 C5 C4 176.37(19) . . . . ?
C7 C8 C13 C12 175.21(19) . . . . ?
C7 C8 C9 C10 -174.4(2) . . . . ?
C30 C29 C28 N6 -174.10(19) . . . . ?
C30 C29 C28 C33 1.9(3) . . . . ?
C4 C3 C2 C1 -1.7(3) . . . . ?
C28 N6 N7 C41 174.52(16) . . . . ?
C28 C33 C32 C31 1.3(3) . . . . ?
C28 C29 C30 C31 0.3(3) . . . . ?
C32 C33 C28 N6 173.21(18) . . . . ?
C32 C33 C28 C29 -2.7(3) . . . . ?
C43 C42 C47 C46 -0.3(3) . . . . ?
C36 C35 C34 O2 -12.7(3) . . . . ?
C36 C35 C34 C33 174.33(18) . . . . ?
C36 C35 C40 C39 -0.6(3) . . . . ?
C8 C13 C12 C11 -0.6(3) . . . . ?
C8 C9 C10 C11 -1.3(3) . . . . ?
C46 C45 C44 C43 -0.5(3) . . . . ?
C50 C49 C54 N10 179.61(18) . . . . ?
C50 C49 C54 C53 -0.3(3) . . . . ?
C50 C51 C52 C53 -1.0(3) . . . . ?
C13 C8 C9 C10 1.0(3) . . . . ?
C39 C38 C37 C36 -0.8(3) . . . . ?
C9 C8 C13 C12 -0.1(3) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C37 C38 C39 C40 1.4(3) . . . . ?
C52 C51 C50 C49 1.0(3) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
