# Electronic Supplementary Material (ESI) for ChemComm.
# 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 
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data_jsh09-1
_database_code_depnum_ccdc_archive 'CCDC 2083139'
loop_
_audit_author_name
_audit_author_address
'Junhyeok Seo'
;Gwangju Institute of Science and Technology
South Korea
;
_audit_update_record             
;
2021-05-12 deposited with the CCDC.	2021-07-01 downloaded from the CCDC.
;
_audit_creation_date             2021-01-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H56 Fe N8, 2(Cl O4), C2 H3.001 N1'
_chemical_formula_sum            'C34 H59 Cl2 Fe N9 O8'
_chemical_formula_weight         848.65
_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'

_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.5619(4)
_cell_length_b                   16.3532(4)
_cell_length_c                   39.3827(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8734.3(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4037
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.043
_cell_measurement_theta_min      3.67
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0904 before and 0.0723 after correction.
The Ratio of minimum to maximum transmission is 0.8684.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1747
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            117724
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.788
_diffrn_reflns_theta_min         3.088
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_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           30.0
_diffrn_source_power             1.5
_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                5035
_reflns_number_total             8335
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         8335
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.115
_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)+(0.0615P)²+9.9646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1541
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 Cl2A-O8A = Cl2A-O6A = Cl2A-O5A = Cl2A-O7A
 1.5 with sigma of 0.02
 Cl2B-O6B = Cl2B-O7B = Cl2B-O8B = Cl2B-O5B
 1.5 with sigma of 0.02
 Cl2A-O8A \\sim Cl2A-O6A \\sim Cl2A-O5A \\sim Cl2A-O7A
 with sigma of 0.02
 O8A-O5A \\sim O6A-O7A \\sim O8A-O7A \\sim O6A-O5A \\sim O8A-O6A \\sim O5A-O7A
 with sigma of 0.04
 Cl2B-O6B \\sim Cl2B-O7B \\sim Cl2B-O8B \\sim Cl2B-O5B
 with sigma of 0.02
 O6B-O8B \\sim O7B-O5B \\sim O6B-O5B \\sim O7B-O8B \\sim O6B-O7B \\sim O8B-O5B
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl2A \\sim O5A \\sim O6A \\sim O7A \\sim O8A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl2B \\sim O5B \\sim O6B \\sim O7B \\sim O8B: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C34B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Cl2A, O5A, O6A, O7A, O8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2B, O5B, O6B, O7B, O8B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Cl2B)=Sof(O5B)=Sof(O6B)=Sof(O7B)=Sof(O8B)=1-FVAR(1)
 Sof(Cl2A)=Sof(O5A)=Sof(O6A)=Sof(O7A)=Sof(O8A)=FVAR(1)
 Fixed Sof: H33A(0.667) H33B(0.667) H33C(0.667) H33D(0.33333) H33E(0.33333)
 H33F(0.33333) N9A(0.667) C34A(0.667) N9B(0.33333) C34B(0.33333)
6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C12(H12A,
 H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4)
6.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C33(H33D,H33E,H33F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 -0.00718(4) 0.30767(3) 0.12482(2) 0.02153(15) Uani 1 1 d . . . . .
N1 N -0.1386(2) 0.30455(18) 0.14273(7) 0.0230(7) Uani 1 1 d . . . . .
N2 N -0.0834(2) 0.36087(18) 0.08403(7) 0.0241(7) Uani 1 1 d . . . . .
N3 N -0.0957(2) 0.4765(2) 0.02689(8) 0.0346(8) Uani 1 1 d . . . . .
N4 N 0.0237(2) 0.25517(18) 0.17292(7) 0.0239(7) Uani 1 1 d . . . . .
N5 N 0.1424(2) 0.14972(19) 0.21742(8) 0.0301(8) Uani 1 1 d . . . . .
N6 N -0.0290(2) 0.1442(2) 0.08848(8) 0.0281(7) Uani 1 1 d . . . . .
N7 N 0.1972(2) 0.2994(2) 0.09484(8) 0.0302(8) Uani 1 1 d . . . . .
N8 N 0.0551(2) 0.4714(2) 0.15472(8) 0.0285(8) Uani 1 1 d . . . . .
C1 C -0.2148(3) 0.3108(2) 0.12136(9) 0.0261(8) Uani 1 1 d . . . . .
C2 C -0.3103(3) 0.3028(2) 0.13327(10) 0.0355(10) Uani 1 1 d . . . . .
H2 H -0.3648 0.3077 0.1182 0.043 Uiso 1 1 calc R U . . .
C3 C -0.3251(3) 0.2875(3) 0.16737(11) 0.0410(11) Uani 1 1 d . . . . .
H3 H -0.3901 0.2813 0.1759 0.049 Uiso 1 1 calc R U . . .
C4 C -0.2455(3) 0.2811(3) 0.18905(10) 0.0372(10) Uani 1 1 d . . . . .
H4 H -0.2551 0.2710 0.2126 0.045 Uiso 1 1 calc R U . . .
C5 C -0.1514(3) 0.2898(2) 0.17592(9) 0.0264(9) Uani 1 1 d . . . . .
C6 C -0.1838(3) 0.3222(2) 0.08523(9) 0.0297(9) Uani 1 1 d . . . . .
H6A H -0.2320 0.3575 0.0733 0.036 Uiso 1 1 calc R U . . .
H6B H -0.1821 0.2686 0.0736 0.036 Uiso 1 1 calc R U . . .
C7 C -0.0370(3) 0.3469(2) 0.05007(9) 0.0294(9) Uani 1 1 d . . . . .
H7A H -0.0345 0.2874 0.0457 0.035 Uiso 1 1 calc R U . . .
H7B H 0.0317 0.3673 0.0507 0.035 Uiso 1 1 calc R U . . .
C8 C -0.0902(3) 0.3880(3) 0.02095(10) 0.0371(10) Uani 1 1 d . . . . .
H8A H -0.0546 0.3773 -0.0005 0.045 Uiso 1 1 calc R U . . .
H8B H -0.1575 0.3653 0.0188 0.045 Uiso 1 1 calc R U . . .
C9 C -0.1470(3) 0.4928(2) 0.05845(10) 0.0337(10) Uani 1 1 d . . . . .
H9A H -0.2154 0.4718 0.0569 0.040 Uiso 1 1 calc R U . . .
H9B H -0.1502 0.5525 0.0623 0.040 Uiso 1 1 calc R U . . .
C10 C -0.0946(3) 0.4522(2) 0.08798(9) 0.0285(9) Uani 1 1 d . . . . .
H10A H -0.0283 0.4769 0.0905 0.034 Uiso 1 1 calc R U . . .
H10B H -0.1318 0.4635 0.1091 0.034 Uiso 1 1 calc R U . . .
C11 C -0.1462(3) 0.5167(3) -0.00156(10) 0.0457(12) Uani 1 1 d . . . . .
H11A H -0.1086 0.5079 -0.0225 0.069 Uiso 1 1 calc R U . . .
H11B H -0.1513 0.5755 0.0030 0.069 Uiso 1 1 calc R U . . .
H11C H -0.2124 0.4936 -0.0041 0.069 Uiso 1 1 calc R U . . .
C12 C -0.0567(3) 0.2890(2) 0.19521(9) 0.0269(9) Uani 1 1 d . . . . .
H12A H -0.0638 0.2547 0.2158 0.032 Uiso 1 1 calc R U . . .
H12B H -0.0397 0.3452 0.2024 0.032 Uiso 1 1 calc R U . . .
C13 C 0.1229(3) 0.2780(2) 0.18688(9) 0.0292(9) Uani 1 1 d . . . . .
H13A H 0.1258 0.3381 0.1896 0.035 Uiso 1 1 calc R U . . .
H13B H 0.1742 0.2621 0.1703 0.035 Uiso 1 1 calc R U . . .
C14 C 0.1460(3) 0.2381(2) 0.22065(9) 0.0298(9) Uani 1 1 d . . . . .
H14A H 0.2124 0.2551 0.2283 0.036 Uiso 1 1 calc R U . . .
H14B H 0.0975 0.2562 0.2379 0.036 Uiso 1 1 calc R U . . .
C15 C 0.0443(3) 0.1242(2) 0.20644(9) 0.0288(9) Uani 1 1 d . . . . .
H15A H -0.0050 0.1403 0.2237 0.035 Uiso 1 1 calc R U . . .
H15B H 0.0424 0.0639 0.2041 0.035 Uiso 1 1 calc R U . . .
C16 C 0.0189(3) 0.1635(2) 0.17267(9) 0.0259(9) Uani 1 1 d . . . . .
H16A H 0.0649 0.1427 0.1552 0.031 Uiso 1 1 calc R U . . .
H16B H -0.0485 0.1466 0.1661 0.031 Uiso 1 1 calc R U . . .
C17 C 0.1678(3) 0.1111(3) 0.24964(10) 0.0395(11) Uani 1 1 d . . . . .
H17A H 0.2351 0.1265 0.2561 0.059 Uiso 1 1 calc R U . . .
H17B H 0.1637 0.0516 0.2473 0.059 Uiso 1 1 calc R U . . .
H17C H 0.1217 0.1293 0.2672 0.059 Uiso 1 1 calc R U . . .
C18 C -0.0240(3) 0.2050(2) 0.10317(9) 0.0246(8) Uani 1 1 d . . . . .
C19 C -0.0379(3) 0.0665(2) 0.07021(10) 0.0352(10) Uani 1 1 d . . . . .
C20 C 0.0646(4) 0.0421(3) 0.05879(14) 0.0665(16) Uani 1 1 d . . . . .
H20A H 0.0898 0.0827 0.0427 0.100 Uiso 1 1 calc R U . . .
H20B H 0.0619 -0.0116 0.0478 0.100 Uiso 1 1 calc R U . . .
H20C H 0.1084 0.0393 0.0785 0.100 Uiso 1 1 calc R U . . .
C21 C -0.1049(3) 0.0813(3) 0.03993(10) 0.0436(11) Uani 1 1 d . . . . .
H21A H -0.1696 0.1000 0.0479 0.065 Uiso 1 1 calc R U . . .
H21B H -0.1127 0.0304 0.0271 0.065 Uiso 1 1 calc R U . . .
H21C H -0.0757 0.1232 0.0252 0.065 Uiso 1 1 calc R U . . .
C22 C -0.0821(4) 0.0053(3) 0.09550(12) 0.0583(15) Uani 1 1 d . . . . .
H22A H -0.0367 -0.0020 0.1147 0.087 Uiso 1 1 calc R U . . .
H22B H -0.0923 -0.0474 0.0842 0.087 Uiso 1 1 calc R U . . .
H22C H -0.1454 0.0260 0.1038 0.087 Uiso 1 1 calc R U . . .
C23 C 0.1201(3) 0.3048(2) 0.10646(9) 0.0246(8) Uani 1 1 d . . . . .
C24 C 0.2954(3) 0.2921(2) 0.07946(9) 0.0304(9) Uani 1 1 d . . . . .
C25 C 0.3693(3) 0.3189(3) 0.10639(11) 0.0513(13) Uani 1 1 d . . . . .
H25A H 0.4364 0.3140 0.0973 0.077 Uiso 1 1 calc R U . . .
H25B H 0.3627 0.2840 0.1265 0.077 Uiso 1 1 calc R U . . .
H25C H 0.3566 0.3759 0.1127 0.077 Uiso 1 1 calc R U . . .
C26 C 0.2972(3) 0.3476(3) 0.04873(10) 0.0453(12) Uani 1 1 d . . . . .
H26A H 0.2859 0.4042 0.0559 0.068 Uiso 1 1 calc R U . . .
H26B H 0.2454 0.3311 0.0328 0.068 Uiso 1 1 calc R U . . .
H26C H 0.3616 0.3436 0.0376 0.068 Uiso 1 1 calc R U . . .
C27 C 0.3094(4) 0.2033(3) 0.06922(12) 0.0500(12) Uani 1 1 d . . . . .
H27A H 0.3745 0.1965 0.0588 0.075 Uiso 1 1 calc R U . . .
H27B H 0.2582 0.1878 0.0529 0.075 Uiso 1 1 calc R U . . .
H27C H 0.3046 0.1684 0.0894 0.075 Uiso 1 1 calc R U . . .
C28 C 0.0258(3) 0.4106(2) 0.14398(9) 0.0245(8) Uani 1 1 d . . . . .
C29 C 0.0956(3) 0.5485(2) 0.16766(10) 0.0334(10) Uani 1 1 d . . . . .
C30 C 0.0949(4) 0.5431(3) 0.20639(10) 0.0520(13) Uani 1 1 d . . . . .
H30A H 0.0282 0.5298 0.2142 0.078 Uiso 1 1 calc R U . . .
H30B H 0.1151 0.5958 0.2160 0.078 Uiso 1 1 calc R U . . .
H30C H 0.1408 0.5004 0.2138 0.078 Uiso 1 1 calc R U . . .
C31 C 0.2011(3) 0.5534(3) 0.15431(12) 0.0487(12) Uani 1 1 d . . . . .
H31A H 0.2393 0.5071 0.1630 0.073 Uiso 1 1 calc R U . . .
H31B H 0.2314 0.6047 0.1619 0.073 Uiso 1 1 calc R U . . .
H31C H 0.2004 0.5518 0.1294 0.073 Uiso 1 1 calc R U . . .
C32 C 0.0307(3) 0.6171(2) 0.15464(12) 0.0473(12) Uani 1 1 d . . . . .
H32A H 0.0329 0.6181 0.1298 0.071 Uiso 1 1 calc R U . . .
H32B H 0.0545 0.6694 0.1636 0.071 Uiso 1 1 calc R U . . .
H32C H -0.0373 0.6080 0.1622 0.071 Uiso 1 1 calc R U . . .
Cl1 Cl 0.40168(8) 0.36993(7) 0.21401(3) 0.0383(3) Uani 1 1 d . . . . .
O1 O 0.4082(3) 0.2834(2) 0.21607(10) 0.0720(11) Uani 1 1 d . . . . .
O2 O 0.4607(3) 0.4074(2) 0.23941(8) 0.0698(11) Uani 1 1 d . . . . .
O3 O 0.4360(4) 0.3992(3) 0.18230(9) 0.0979(16) Uani 1 1 d . . . . .
O4 O 0.3031(3) 0.3943(2) 0.21805(15) 0.1105(18) Uani 1 1 d . . . . .
C33 C -0.3340(4) 0.4757(3) 0.20824(13) 0.0598(14) Uani 1 1 d . . . . .
H33A H -0.3901 0.4501 0.1967 0.090 Uiso 0.667 1 calc R U P A 1
H33B H -0.3558 0.5261 0.2194 0.090 Uiso 0.667 1 calc R U P A 1
H33C H -0.3075 0.4379 0.2253 0.090 Uiso 0.667 1 calc R U P A 1
H33D H -0.3698 0.4288 0.1988 0.090 Uiso 0.3333 1 calc R U P B 2
H33E H -0.3811 0.5149 0.2178 0.090 Uiso 0.3333 1 calc R U P B 2
H33F H -0.2892 0.4569 0.2261 0.090 Uiso 0.3333 1 calc R U P B 2
N9A N -0.2024(15) 0.5127(12) 0.1647(6) 0.079(5) Uani 0.667 1 d . . P C 1
C34A C -0.2619(13) 0.4938(8) 0.1849(4) 0.045(3) Uani 0.667 1 d . . P C 1
N9B N -0.233(4) 0.547(3) 0.1580(13) 0.119(16) Uani 0.3333 1 d . . P C 2
C34B C -0.271(2) 0.5195(16) 0.1784(8) 0.036(7) Uani 0.3333 1 d . U P C 2
Cl2A Cl 0.6038(3) 0.2799(3) 0.02868(12) 0.0447(16) Uani 0.660(9) 1 d D U P D 1
O5A O 0.5270(7) 0.2687(6) 0.0060(2) 0.095(3) Uani 0.660(9) 1 d D U P D 1
O6A O 0.6912(5) 0.2388(5) 0.0221(2) 0.091(3) Uani 0.660(9) 1 d D U P D 1
O7A O 0.5753(7) 0.2522(8) 0.06036(19) 0.160(4) Uani 0.660(9) 1 d D U P D 1
O8A O 0.6085(7) 0.3581(5) 0.0408(3) 0.117(3) Uani 0.660(9) 1 d D U P D 1
Cl2B Cl 0.6049(8) 0.2863(6) 0.0256(3) 0.053(3) Uani 0.340(9) 1 d D U P D 2
O5B O 0.5034(10) 0.2674(14) 0.0234(5) 0.110(6) Uani 0.340(9) 1 d D U P D 2
O6B O 0.6489(10) 0.3650(6) 0.0229(4) 0.063(4) Uani 0.340(9) 1 d D U P D 2
O7B O 0.6554(14) 0.2219(8) 0.0420(4) 0.101(6) Uani 0.340(9) 1 d D U P D 2
O8B O 0.6220(12) 0.2745(9) -0.0106(3) 0.108(5) Uani 0.340(9) 1 d D U P 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 1.918(3) . ?
Fe1 N2 2.099(3) . ?
Fe1 N4 2.122(3) . ?
Fe1 C18 1.897(4) . ?
Fe1 C23 1.872(4) . ?
Fe1 C28 1.897(4) . ?
N1 C1 1.337(4) . ?
N1 C5 1.340(4) . ?
N2 C6 1.503(5) . ?
N2 C7 1.496(4) . ?
N2 C10 1.510(5) . ?
N3 C8 1.468(5) . ?
N3 C9 1.449(5) . ?
N3 C11 1.468(5) . ?
N4 C12 1.506(4) . ?
N4 C13 1.499(5) . ?
N4 C16 1.501(5) . ?
N5 C14 1.452(5) . ?
N5 C15 1.460(5) . ?
N5 C17 1.458(5) . ?
N6 C18 1.152(4) . ?
N6 C19 1.467(5) . ?
N7 C23 1.145(5) . ?
N7 C24 1.468(5) . ?
N8 C28 1.152(4) . ?
N8 C29 1.466(5) . ?
C1 C2 1.384(5) . ?
C1 C6 1.495(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(5) . ?
C5 C12 1.492(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.512(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.516(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.514(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.517(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 C20 1.514(6) . ?
C19 C21 1.519(6) . ?
C19 C22 1.534(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 C25 1.524(6) . ?
C24 C26 1.514(5) . ?
C24 C27 1.519(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C30 1.528(6) . ?
C29 C31 1.526(6) . ?
C29 C32 1.515(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Cl1 O1 1.421(3) . ?
Cl1 O2 1.421(3) . ?
Cl1 O3 1.416(4) . ?
Cl1 O4 1.405(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 H33D 0.9800 . ?
C33 H33E 0.9800 . ?
C33 H33F 0.9800 . ?
C33 C34A 1.376(18) . ?
C33 C34B 1.62(3) . ?
N9A C34A 1.17(3) . ?
N9B C34B 1.06(6) . ?
Cl2A O5A 1.384(6) . ?
Cl2A O6A 1.387(7) . ?
Cl2A O7A 1.382(8) . ?
Cl2A O8A 1.366(7) . ?
Cl2B O5B 1.413(11) . ?
Cl2B O6B 1.424(10) . ?
Cl2B O7B 1.412(11) . ?
Cl2B O8B 1.460(11) . ?

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 80.50(12) . . ?
N1 Fe1 N4 81.05(12) . . ?
N2 Fe1 N4 161.51(12) . . ?
C18 Fe1 N1 91.72(14) . . ?
C18 Fe1 N2 87.93(13) . . ?
C18 Fe1 N4 93.83(13) . . ?
C18 Fe1 C28 172.77(16) . . ?
C23 Fe1 N1 176.81(14) . . ?
C23 Fe1 N2 99.72(13) . . ?
C23 Fe1 N4 98.77(13) . . ?
C23 Fe1 C18 85.12(15) . . ?
C23 Fe1 C28 87.65(15) . . ?
C28 Fe1 N1 95.51(14) . . ?
C28 Fe1 N2 93.03(13) . . ?
C28 Fe1 N4 87.53(13) . . ?
C1 N1 Fe1 119.0(2) . . ?
C1 N1 C5 121.9(3) . . ?
C5 N1 Fe1 118.9(2) . . ?
C6 N2 Fe1 104.4(2) . . ?
C6 N2 C10 108.8(3) . . ?
C7 N2 Fe1 114.5(2) . . ?
C7 N2 C6 110.2(3) . . ?
C7 N2 C10 106.6(3) . . ?
C10 N2 Fe1 112.4(2) . . ?
C8 N3 C11 110.1(3) . . ?
C9 N3 C8 110.0(3) . . ?
C9 N3 C11 110.4(3) . . ?
C12 N4 Fe1 103.2(2) . . ?
C13 N4 Fe1 113.8(2) . . ?
C13 N4 C12 110.2(3) . . ?
C13 N4 C16 106.9(3) . . ?
C16 N4 Fe1 112.9(2) . . ?
C16 N4 C12 109.8(3) . . ?
C14 N5 C15 110.0(3) . . ?
C14 N5 C17 110.3(3) . . ?
C17 N5 C15 110.4(3) . . ?
C18 N6 C19 178.4(4) . . ?
C23 N7 C24 179.1(4) . . ?
C28 N8 C29 177.9(4) . . ?
N1 C1 C2 120.2(3) . . ?
N1 C1 C6 113.0(3) . . ?
C2 C1 C6 126.7(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 120.1(4) . . ?
N1 C5 C12 112.8(3) . . ?
C4 C5 C12 127.0(3) . . ?
N2 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C1 C6 N2 109.7(3) . . ?
C1 C6 H6A 109.7 . . ?
C1 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 H7A 108.7 . . ?
N2 C7 H7B 108.7 . . ?
N2 C7 C8 114.2(3) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
N3 C8 C7 110.0(3) . . ?
N3 C8 H8A 109.7 . . ?
N3 C8 H8B 109.7 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 C10 110.6(3) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
N2 C10 C9 113.6(3) . . ?
N2 C10 H10A 108.8 . . ?
N2 C10 H10B 108.8 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.8 . . ?
N4 C12 H12B 109.8 . . ?
C5 C12 N4 109.3(3) . . ?
C5 C12 H12A 109.8 . . ?
C5 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
N4 C13 H13A 108.8 . . ?
N4 C13 H13B 108.8 . . ?
N4 C13 C14 113.6(3) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
N5 C14 C13 110.2(3) . . ?
N5 C14 H14A 109.6 . . ?
N5 C14 H14B 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N5 C15 H15A 109.6 . . ?
N5 C15 H15B 109.6 . . ?
N5 C15 C16 110.2(3) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
N4 C16 C15 114.1(3) . . ?
N4 C16 H16A 108.7 . . ?
N4 C16 H16B 108.7 . . ?
C15 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
N5 C17 H17A 109.5 . . ?
N5 C17 H17B 109.5 . . ?
N5 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N6 C18 Fe1 175.2(3) . . ?
N6 C19 C20 107.4(3) . . ?
N6 C19 C21 107.2(3) . . ?
N6 C19 C22 106.2(3) . . ?
C20 C19 C21 111.0(4) . . ?
C20 C19 C22 112.3(4) . . ?
C21 C19 C22 112.4(4) . . ?
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 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 Fe1 177.0(3) . . ?
N7 C24 C25 106.7(3) . . ?
N7 C24 C26 107.2(3) . . ?
N7 C24 C27 107.6(3) . . ?
C26 C24 C25 111.9(4) . . ?
C26 C24 C27 111.1(3) . . ?
C27 C24 C25 112.2(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N8 C28 Fe1 173.4(3) . . ?
N8 C29 C30 107.2(3) . . ?
N8 C29 C31 106.1(3) . . ?
N8 C29 C32 107.5(3) . . ?
C31 C29 C30 110.7(4) . . ?
C32 C29 C30 112.1(4) . . ?
C32 C29 C31 112.9(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O2 Cl1 O1 110.8(2) . . ?
O3 Cl1 O1 111.6(3) . . ?
O3 Cl1 O2 106.8(2) . . ?
O4 Cl1 O1 109.6(2) . . ?
O4 Cl1 O2 109.5(3) . . ?
O4 Cl1 O3 108.5(3) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H33D C33 H33E 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 109.5 . . ?
C34A C33 H33A 109.5 . . ?
C34A C33 H33B 109.5 . . ?
C34A C33 H33C 109.5 . . ?
C34B C33 H33D 109.5 . . ?
C34B C33 H33E 109.5 . . ?
C34B C33 H33F 109.5 . . ?
N9A C34A C33 176.9(17) . . ?
N9B C34B C33 177(4) . . ?
O5A Cl2A O6A 117.3(6) . . ?
O7A Cl2A O5A 109.2(6) . . ?
O7A Cl2A O6A 104.3(7) . . ?
O8A Cl2A O5A 112.7(6) . . ?
O8A Cl2A O6A 118.6(6) . . ?
O8A Cl2A O7A 90.2(7) . . ?
O5B Cl2B O6B 127.0(13) . . ?
O5B Cl2B O8B 93.8(10) . . ?
O6B Cl2B O8B 88.7(9) . . ?
O7B Cl2B O5B 109.7(13) . . ?
O7B Cl2B O6B 120.4(11) . . ?
O7B Cl2B O8B 105.8(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_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 C2 175.3(3) . . . . ?
Fe1 N1 C1 C6 -1.7(4) . . . . ?
Fe1 N1 C5 C4 -175.2(3) . . . . ?
Fe1 N1 C5 C12 7.9(4) . . . . ?
Fe1 N2 C6 C1 37.4(3) . . . . ?
Fe1 N2 C7 C8 -177.9(3) . . . . ?
Fe1 N2 C10 C9 178.5(3) . . . . ?
Fe1 N4 C12 C5 40.0(3) . . . . ?
Fe1 N4 C13 C14 -178.1(3) . . . . ?
Fe1 N4 C16 C15 177.9(2) . . . . ?
N1 C1 C2 C3 -0.6(6) . . . . ?
N1 C1 C6 N2 -25.7(4) . . . . ?
N1 C5 C12 N4 -33.7(4) . . . . ?
N2 C7 C8 N3 58.0(5) . . . . ?
N3 C9 C10 N2 -57.6(4) . . . . ?
N4 C13 C14 N5 58.6(4) . . . . ?
N5 C15 C16 N4 -56.9(4) . . . . ?
C1 N1 C5 C4 -0.4(5) . . . . ?
C1 N1 C5 C12 -177.4(3) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C2 C1 C6 N2 157.6(4) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 N1 0.4(6) . . . . ?
C3 C4 C5 C12 176.9(4) . . . . ?
C4 C5 C12 N4 149.5(4) . . . . ?
C5 N1 C1 C2 0.5(5) . . . . ?
C5 N1 C1 C6 -176.4(3) . . . . ?
C6 N2 C7 C8 64.9(4) . . . . ?
C6 N2 C10 C9 -66.5(4) . . . . ?
C6 C1 C2 C3 175.9(4) . . . . ?
C7 N2 C6 C1 160.7(3) . . . . ?
C7 N2 C10 C9 52.3(4) . . . . ?
C8 N3 C9 C10 58.9(4) . . . . ?
C9 N3 C8 C7 -58.8(4) . . . . ?
C10 N2 C6 C1 -82.8(3) . . . . ?
C10 N2 C7 C8 -53.0(4) . . . . ?
C11 N3 C8 C7 179.3(3) . . . . ?
C11 N3 C9 C10 -179.3(3) . . . . ?
C12 N4 C13 C14 66.5(4) . . . . ?
C12 N4 C16 C15 -67.5(4) . . . . ?
C13 N4 C12 C5 161.9(3) . . . . ?
C13 N4 C16 C15 52.0(4) . . . . ?
C14 N5 C15 C16 58.9(4) . . . . ?
C15 N5 C14 C13 -59.8(4) . . . . ?
C16 N4 C12 C5 -80.7(4) . . . . ?
C16 N4 C13 C14 -52.7(4) . . . . ?
C17 N5 C14 C13 178.1(3) . . . . ?
C17 N5 C15 C16 -179.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
