# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_m_ir_lt_040_1_172_c1_col1_
_database_code_depnum_ccdc_archive 'CCDC 2112326'
loop_
_audit_author_name
_audit_author_address
'Inigo J. Vitorica-Yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2021-09-27 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT084_m_ir_lt_040_1_172_c1_col1_ 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.42 Report
RESPONSE: 
Large amount of disorder caused high values of R1 and wR2

;
_vrf_PLAT341_m_ir_lt_040_1_172_c1_col1_ 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01586 Ang.  
RESPONSE: 
Large amount of disorder cause the C-C low bond precision
;
# end Validation Reply Form



_audit_creation_date             2021-05-04
_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        C1
_chemical_formula_moiety         
'C114 H84 Fe4 N25, 7.999(Cl O4), 3.182(C2 H3 N1), H1 O1'
_chemical_formula_sum            'C120.39 H94.58 Cl8 Fe4 N28.20 O32.99'
_chemical_formula_weight         2971.07
_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 0.0032 0.0015 '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 0.1418 0.1507 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3525 0.8017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0108 0.0057 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   21.1400(7)
_cell_length_b                   21.1400(7)
_cell_length_c                   67.0247(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     25940.3(18)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    7566
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.6570
_cell_measurement_theta_min      1.6050
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9109
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       78
_diffrn_reflns_limit_l_min       -80
_diffrn_reflns_number            60877
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         24.517
_diffrn_reflns_theta_min         1.597
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean 0.0350
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 179.00   1.00    0.20   0.00   0.00   0.00    --   179
  2  ω   -145.00  24.00   1.00    0.20    --   30.00   0.00   0.00  169
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_measurement_method       'omega rotation'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0343958000
_diffrn_orient_matrix_UB_12      -0.0237389000
_diffrn_orient_matrix_UB_13      -0.0036567000
_diffrn_orient_matrix_UB_21      0.0030649000
_diffrn_orient_matrix_UB_22      0.0264952000
_diffrn_orient_matrix_UB_23      -0.0065474000
_diffrn_orient_matrix_UB_31      0.0150038000
_diffrn_orient_matrix_UB_32      -0.0123730000
_diffrn_orient_matrix_UB_33      -0.0070272000
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   Synchrotron
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4295
_reflns_number_total             10558
_reflns_odcompleteness_completeness 88.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.16
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 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         0.948
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         10558
_refine_ls_number_restraints     283
_refine_ls_R_factor_all          0.1947
_refine_ls_R_factor_gt           0.1384
_refine_ls_restrained_S_all      1.356
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3692
_refine_ls_wR_factor_ref         0.4153
_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 O(H,H) groups
2. Restrained distances
 O12A-O13A = O14A-O13A = O14A-O15A = O13A-O15A = O12A-O15A = O12A-O14A = O8A-
 O10A = O8A-O9A = O10A-O9A = O8A-O7A = O7A-O10A = O7A-O9A
 2.375 with sigma of 0.02
 C2S-C3S
 1.456 with sigma of 0.01
 C3S-N1S
 2.593 with sigma of 0.02
 C2S-N1S
 1.137 with sigma of 0.01
 Cl1A-O3A \\sim Cl1A-O4A \\sim Cl1A-O5A \\sim Cl1A-O2A \\sim Cl6A-O7A \\sim
Cl6A-O8A \\sim Cl6A-O10A ~
 Cl6A-O9A \\sim Cl11-O12A \\sim Cl11-O13A \\sim Cl11-O15A \\sim Cl11-O14A
 with sigma of 0.02
 C5S-C6S \\sim C3S-C2S
 with sigma of 0.002
 N1S-C2S \\sim N4S-C5S
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
N4S \\sim C5S \\sim C6S \\sim N1S \\sim C2S \\sim C3S: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
O10A \\sim O9A \\sim Cl6A \\sim O8A \\sim O7A: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
N1S \\sim C2S \\sim C3S: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
N1S: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004 within
2A
C4 \\sim C3 \\sim C2 \\sim N1 \\sim C6 \\sim C5: within 2A with sigma of 0.002
and sigma for terminal atoms of 0.004 within 2A
Uanis(N4S) \\sim Ueq, Uanis(C5S) \\sim Ueq, Uanis(C6S) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 Cl11, O15A, O14A, O12A, O13A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N1S, C2S, C3S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7A, Cl6A, O9A, O8A, O10A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N37, C42, C41, C40, C39, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(Cl11)+Sof(O15A)+Sof(O14A)+Sof(O12A)+Sof(O13A)]+1*[Sof(Cl1A)+Sof(O4A)+
 Sof(O5A)+Sof(O2A)+Sof(O3A)]+1*[Sof(Cl6A)+Sof(O9A)+Sof(O8A)+Sof(O10A)+Sof(O7A)]=
 2.6667 with esd of 0.001
 Sof(Cl11)=Sof(O15A)=Sof(O14A)=Sof(O12A)=Sof(O13A)=FVAR(1)
 Sof(Cl1A)=Sof(O4A)=Sof(O5A)=Sof(O2A)=Sof(O3A)=FVAR(2)
 Sof(Cl6A)=Sof(O9A)=Sof(O8A)=Sof(O10A)=Sof(O7A)=FVAR(3)
 Sof(N1S)=Sof(C2S)=Sof(C3S)=Sof(H3SA)=Sof(H3SB)=Sof(H3SC)=FVAR(4)
 Sof(C6S)=Sof(H6SA)=Sof(H6SB)=Sof(H6SC)=Sof(N4S)=Sof(C5S)=0.33333*FVAR(6)
 Fixed Sof: H7SA(0.16667) H7SB(0.16667)
6.a Riding coordinates:
 C3S(H3SA,H3SB,H3SC), O7S(H7SA,H7SB), C6S(H6SA,H6SB,H6SC)
6.b Free rotating group:
 N1S(C2S,C3S)
6.c Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C46(H46A,H46B)
6.d Aromatic/amide H refined with riding coordinates:
 C36(H36), C14(H14), C42(H42), C34(H34), C17(H17), C5(H5), C33(H33), C10(H10),
 C23(H23), C16(H16), C27(H27), C2(H2), C22(H22), C3(H3), C26(H26), C43(H43),
 C9(H9), C39(H39), C4(H4), C20(H20), C21(H21), C28(H28), C29(H29), C40(H40)
;
_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
Fe1 Fe 0.76320(6) 0.62310(6) 0.59906(2) 0.1362(6) Uani 1 1 d . . . . .
Fe2 Fe 0.666667 0.333333 0.48483(2) 0.1454(8) Uani 1 3 d S T P . .
Cl6A Cl 0.3373(2) 0.4467(2) 0.56769(5) 0.2169(16) Uani 0.967(5) 1 d D U P . .
Cl1A Cl 0.6185(3) 0.6748(3) 0.51656(5) 0.1861(16) Uani 0.817(6) 1 d D . P . .
Cl11 Cl 0.53931(19) 0.3858(2) 0.69526(6) 0.226(2) Uani 0.882(7) 1 d D . P . .
N7 N 0.6585(3) 0.5499(4) 0.59641(9) 0.1341(19) Uani 1 1 d . . . . .
N31 N 0.7915(4) 0.6101(4) 0.57224(8) 0.1322(17) Uani 1 1 d . . . . .
N13 N 0.4441(3) 0.2359(4) 0.61161(8) 0.1278(17) Uani 1 1 d . . . . .
N37 N 0.6717(4) 0.4150(4) 0.50019(8) 0.1380(19) Uani 1 1 d . . . . .
N25 N 0.8655(4) 0.6986(3) 0.59968(11) 0.144(2) Uani 1 1 d . . . . .
N1 N 0.7283(5) 0.6855(4) 0.58774(10) 0.1681(17) Uani 1 1 d . U . . .
C12 C 0.6278(5) 0.4816(5) 0.60392(10) 0.132(2) Uani 1 1 d . . . . .
C11 C 0.5523(5) 0.4350(5) 0.60273(11) 0.134(2) Uani 1 1 d . . . . .
N19 N 0.3643(4) 0.1084(5) 0.62681(10) 0.146(2) Uani 1 1 d . . . . .
C18 C 0.4499(4) 0.2347(5) 0.63197(11) 0.138(2) Uani 1 1 d . . . . .
C36 C 0.7451(5) 0.5646(4) 0.55806(11) 0.133(2) Uani 1 1 d . . . . .
H36 H 0.695518 0.537794 0.560980 0.160 Uiso 1 1 calc R U . . .
N44 N 0.5961(5) 0.3445(5) 0.47008(9) 0.159(2) Uani 1 1 d . . . . .
C14 C 0.4784(4) 0.3004(5) 0.60318(11) 0.129(2) Uani 1 1 d . . . . .
H14 H 0.474179 0.302781 0.589429 0.155 Uiso 1 1 calc R U . . .
C15 C 0.5198(4) 0.3640(5) 0.61321(11) 0.135(2) Uani 1 1 d . . . . .
N47 N 0.666667 0.333333 0.43298(18) 0.175(5) Uani 1 3 d S T P . .
C8 C 0.6166(6) 0.5747(5) 0.58868(11) 0.140(2) Uani 1 1 d . . . . .
C35 C 0.7691(6) 0.5564(5) 0.53903(10) 0.136(2) Uani 1 1 d . . . . .
C32 C 0.8611(5) 0.6496(4) 0.56807(12) 0.135(2) Uani 1 1 d . . . . .
C38 C 0.6245(6) 0.4352(5) 0.49412(12) 0.157(3) Uani 1 1 d . . . . .
C24 C 0.4086(5) 0.1627(6) 0.64030(12) 0.152(3) Uani 1 1 d . . . . .
C42 C 0.7153(4) 0.4538(4) 0.51521(10) 0.133(2) Uani 1 1 d . . . . .
H42 H 0.747844 0.440275 0.520236 0.160 Uiso 1 1 calc R U . . .
C6 C 0.6560(7) 0.6517(6) 0.58299(14) 0.1681(17) Uani 1 1 d . U . . .
O15A O 0.4963(4) 0.3118(4) 0.68910(10) 0.204(3) Uani 0.882(7) 1 d D . P . .
C30 C 0.9042(6) 0.7002(5) 0.58371(16) 0.156(3) Uani 1 1 d . . . . .
C34 C 0.8413(6) 0.5938(5) 0.53540(12) 0.153(3) Uani 1 1 d . . . . .
H34 H 0.859944 0.587057 0.523538 0.184 Uiso 1 1 calc R U . . .
C41 C 0.7147(5) 0.5114(5) 0.52345(11) 0.140(2) Uani 1 1 d . . . . .
C17 C 0.4909(6) 0.2964(7) 0.64223(13) 0.171(3) Uani 1 1 d . . . . .
H17 H 0.493074 0.293955 0.656051 0.205 Uiso 1 1 calc R U . . .
C5 C 0.6255(6) 0.6873(5) 0.57406(13) 0.1725(17) Uani 1 1 d . U . . .
H5 H 0.576703 0.662215 0.570166 0.207 Uiso 1 1 calc R U . . .
C33 C 0.8869(6) 0.6421(5) 0.54945(17) 0.174(3) Uani 1 1 d . . . . .
H33 H 0.936416 0.670628 0.546569 0.208 Uiso 1 1 calc R U . . .
O9A O 0.3549(5) 0.3900(5) 0.57149(15) 0.258(4) Uani 0.967(5) 1 d D U P . .
C10 C 0.5119(5) 0.4583(7) 0.59320(14) 0.158(3) Uani 1 1 d . . . . .
H10 H 0.461976 0.427058 0.591552 0.189 Uiso 1 1 calc R U . . .
C23 C 0.4110(6) 0.1457(6) 0.66051(15) 0.178(3) Uani 1 1 d . . . . .
H23 H 0.444801 0.181140 0.669073 0.214 Uiso 1 1 calc R U . . .
C16 C 0.5283(5) 0.3603(5) 0.63347(13) 0.159(3) Uani 1 1 d . . . . .
H16 H 0.559563 0.401872 0.640736 0.191 Uiso 1 1 calc R U . . .
C27 C 0.9726(8) 0.7929(5) 0.61442(18) 0.200(5) Uani 1 1 d . . . . .
H27 H 0.996095 0.823040 0.625276 0.240 Uiso 1 1 calc R U . . .
C2 C 0.7714(6) 0.7585(5) 0.58441(13) 0.1703(17) Uani 1 1 d . U . . .
H2 H 0.820063 0.782781 0.588406 0.204 Uiso 1 1 calc R U . . .
C22 C 0.3650(7) 0.0791(9) 0.66737(16) 0.209(5) Uani 1 1 d . . . . .
H22 H 0.361133 0.068807 0.680947 0.250 Uiso 1 1 calc R U . . .
C3 C 0.7408(7) 0.7975(6) 0.57466(14) 0.1736(17) Uani 1 1 d . U . . .
H3 H 0.769780 0.846243 0.571051 0.208 Uiso 1 1 calc R U . . .
C26 C 0.8993(7) 0.7458(5) 0.61466(13) 0.165(3) Uani 1 1 d . . . . .
H26 H 0.871950 0.746350 0.625457 0.198 Uiso 1 1 calc R U . . .
C43 C 0.5816(6) 0.3909(6) 0.47617(12) 0.160(3) Uani 1 1 d . . . . .
H43 H 0.546232 0.398289 0.470093 0.192 Uiso 1 1 calc R U . . .
C9 C 0.5449(7) 0.5293(8) 0.58579(13) 0.166(3) Uani 1 1 d . . . . .
H9 H 0.517355 0.545195 0.578859 0.199 Uiso 1 1 calc R U . . .
C39 C 0.6184(7) 0.4893(7) 0.50169(13) 0.195(4) Uani 1 1 d . . . . .
H39 H 0.584290 0.501157 0.496921 0.233 Uiso 1 1 calc R U . . .
C4 C 0.6669(7) 0.7599(6) 0.57086(14) 0.1744(18) Uani 1 1 d . U . . .
H4 H 0.644882 0.785345 0.565940 0.209 Uiso 1 1 calc R U . . .
C45 C 0.5510(6) 0.2985(6) 0.45236(11) 0.185(4) Uani 1 1 d . . . . .
H45A H 0.506007 0.299941 0.451152 0.222 Uiso 1 1 calc R U . . .
H45B H 0.539035 0.248075 0.453886 0.222 Uiso 1 1 calc R U . . .
C20 C 0.3227(5) 0.0396(6) 0.63381(15) 0.172(3) Uani 1 1 d . . . . .
H20 H 0.293704 0.001512 0.625166 0.206 Uiso 1 1 calc R U . . .
O4A O 0.5924(7) 0.7235(6) 0.51870(19) 0.248(5) Uani 0.817(6) 1 d D . P . .
C21 C 0.3239(7) 0.0267(6) 0.6538(2) 0.203(4) Uani 1 1 d . . . . .
H21 H 0.294696 -0.020836 0.658351 0.244 Uiso 1 1 calc R U . . .
C28 C 1.0105(7) 0.7946(6) 0.5980(2) 0.223(5) Uani 1 1 d . . . . .
H28 H 1.060207 0.828215 0.597334 0.268 Uiso 1 1 calc R U . . .
C29 C 0.9780(7) 0.7488(6) 0.58224(18) 0.195(4) Uani 1 1 d . . . . .
H29 H 1.004478 0.750173 0.571007 0.234 Uiso 1 1 calc R U . . .
C40 C 0.6657(7) 0.5279(6) 0.51723(13) 0.194(4) Uani 1 1 d . . . . .
H40 H 0.662729 0.565827 0.523298 0.233 Uiso 1 1 calc R U . . .
C46 C 0.6022(7) 0.3349(7) 0.43317(13) 0.202(4) Uani 1 1 d . . . . .
H46A H 0.574467 0.310052 0.421335 0.242 Uiso 1 1 calc R U . . .
H46B H 0.613854 0.385426 0.432303 0.242 Uiso 1 1 calc R U . . .
O5A O 0.5781(8) 0.6129(7) 0.5290(3) 0.324(9) Uani 0.817(6) 1 d D . P . .
O14A O 0.5953(5) 0.4246(5) 0.68291(12) 0.236(4) Uani 0.882(7) 1 d D . P . .
O12A O 0.5026(6) 0.4189(6) 0.7046(2) 0.298(5) Uani 0.882(7) 1 d D . P . .
O8A O 0.2663(5) 0.4291(8) 0.57194(16) 0.291(5) Uani 0.967(5) 1 d D U P . .
O13A O 0.5689(8) 0.3748(7) 0.71516(14) 0.334(6) Uani 0.882(7) 1 d D . P . .
O2A O 0.6863(7) 0.6961(10) 0.5255(2) 0.317(9) Uani 0.817(6) 1 d D . P . .
O3A O 0.6131(13) 0.6480(11) 0.49780(17) 0.366(11) Uani 0.817(6) 1 d D . P . .
O10A O 0.3766(8) 0.4931(8) 0.5862(2) 0.397(8) Uani 0.967(5) 1 d D U P . .
O7A O 0.3752(7) 0.4932(7) 0.5532(2) 0.338(6) Uani 0.967(5) 1 d D U P . .
N1S N 0.5717(6) 0.3956(6) 0.55326(14) 0.197(5) Uani 0.862(18) 1 d DG U P A 1
C2S C 0.5342(5) 0.4140(4) 0.54654(12) 0.204(6) Uani 0.862(18) 1 d DG U P A 1
C3S C 0.4864(8) 0.4383(8) 0.5382(2) 0.219(6) Uani 0.862(18) 1 d DG U P A 1
H3SA H 0.479516 0.427115 0.524209 0.329 Uiso 0.862(18) 1 d R U P A 1
H3SB H 0.439960 0.413794 0.544849 0.329 Uiso 0.862(18) 1 d R U P A 1
H3SC H 0.508063 0.490106 0.540037 0.329 Uiso 0.862(18) 1 d R U P A 1
O7S O 0.666667 0.333333 0.5761(3) 0.270(7) Uiso 1 3 d S . P . .
H7SA H 0.661290 0.333840 0.588616 0.405 Uiso 0.1667 1 d R U P B -1
H7SB H 0.638500 0.347320 0.571226 0.405 Uiso 0.1667 1 d R U P B -1
C6S C 0.666667 0.333333 0.6602(3) 0.173(10) Uani 0.60(2) 3 d DS TU P . .
H6SA H 0.623850 0.333330 0.665023 0.259 Uiso 0.199(8) 1 d R U P C -1
H6SB H 0.666670 0.290520 0.665023 0.259 Uiso 0.199(8) 1 d R U P C -1
H6SC H 0.709480 0.376150 0.665023 0.259 Uiso 0.199(8) 1 d R U P C -1
N4S N 0.666667 0.333333 0.6215(3) 0.241(13) Uani 0.60(2) 3 d DS TU P . .
C5S C 0.666667 0.333333 0.6385(3) 0.199(11) Uani 0.60(2) 3 d DS TU P . .


_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 N7 1.974(6) . ?
Fe1 N31 1.957(6) . ?
Fe1 N13 1.988(6) 3_665 ?
Fe1 N25 1.942(7) . ?
Fe1 N1 1.958(7) . ?
Fe1 N19 1.949(7) 3_665 ?
Fe2 N37 1.966(7) . ?
Fe2 N37 1.966(7) 2_655 ?
Fe2 N37 1.966(7) 3_665 ?
Fe2 N44 1.900(8) . ?
Fe2 N44 1.900(8) 3_665 ?
Fe2 N44 1.900(8) 2_655 ?
Cl6A O9A 1.445(8) . ?
Cl6A O8A 1.385(7) . ?
Cl6A O10A 1.541(10) . ?
Cl6A O7A 1.326(8) . ?
Cl1A O4A 1.395(8) . ?
Cl1A O5A 1.421(12) . ?
Cl1A O2A 1.405(10) . ?
Cl1A O3A 1.360(10) . ?
Cl11 O15A 1.422(7) . ?
Cl11 O14A 1.338(7) . ?
Cl11 O12A 1.423(9) . ?
Cl11 O13A 1.539(9) . ?
N7 C12 1.350(9) . ?
N7 C8 1.338(10) . ?
N31 C36 1.359(9) . ?
N31 C32 1.309(9) . ?
N13 C18 1.372(9) . ?
N13 C14 1.308(9) . ?
N37 C38 1.330(10) . ?
N37 C42 1.334(9) . ?
N25 C30 1.338(11) . ?
N25 C26 1.342(10) . ?
N1 C6 1.362(12) . ?
N1 C2 1.363(12) . ?
C12 C11 1.398(11) . ?
C11 C15 1.478(11) . ?
C11 C10 1.341(12) . ?
N19 C24 1.392(11) . ?
N19 C20 1.353(11) . ?
C18 C24 1.436(12) . ?
C18 C17 1.341(12) . ?
C36 H36 0.9300 . ?
C36 C35 1.415(10) . ?
N44 C43 1.235(10) . ?
N44 C45 1.530(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.360(10) . ?
C15 C16 1.377(11) . ?
N47 C46 1.380(12) . ?
N47 C46 1.380(12) 2_655 ?
N47 C46 1.380(12) 3_665 ?
C8 C6 1.462(13) . ?
C8 C9 1.342(12) . ?
C35 C34 1.345(11) . ?
C35 C41 1.491(12) . ?
C32 C30 1.449(12) . ?
C32 C33 1.402(12) . ?
C38 C43 1.516(12) . ?
C38 C39 1.317(12) . ?
C24 C23 1.409(12) . ?
C42 H42 0.9300 . ?
C42 C41 1.342(10) . ?
C6 C5 1.351(13) . ?
C30 C29 1.376(14) . ?
C34 H34 0.9300 . ?
C34 C33 1.368(13) . ?
C41 C40 1.315(12) . ?
C17 H17 0.9300 . ?
C17 C16 1.314(12) . ?
C5 H5 0.9300 . ?
C5 C4 1.351(13) . ?
C33 H33 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.393(13) . ?
C23 H23 0.9300 . ?
C23 C22 1.330(14) . ?
C16 H16 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.361(14) . ?
C27 C28 1.353(14) . ?
C2 H2 0.9300 . ?
C2 C3 1.434(13) . ?
C22 H22 0.9300 . ?
C22 C21 1.360(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(14) . ?
C26 H26 0.9300 . ?
C43 H43 0.9300 . ?
C9 H9 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.391(13) . ?
C4 H4 0.9300 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.608(14) . ?
C20 H20 0.9300 . ?
C20 C21 1.369(15) . ?
C21 H21 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.362(15) . ?
C29 H29 0.9300 . ?
C40 H40 0.9300 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
N1S C2S 1.1371 . ?
C2S C3S 1.4562 . ?
C3S H3SA 0.9603 . ?
C3S H3SB 0.9598 . ?
C3S H3SC 0.9601 . ?
O7S H7SA 0.8503 . ?
O7S H7SB 0.8502 . ?
C6S H6SA 0.9601 . ?
C6S H6SB 0.9601 . ?
C6S H6SC 0.9601 . ?
C6S C5S 1.456(2) . ?
N4S C5S 1.138(2) . ?

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
N7 Fe1 N13 95.8(3) . 3_665 ?
N31 Fe1 N7 96.2(3) . . ?
N31 Fe1 N13 93.7(3) . 3_665 ?
N31 Fe1 N1 89.1(3) . . ?
N25 Fe1 N7 175.4(3) . . ?
N25 Fe1 N31 80.9(3) . . ?
N25 Fe1 N13 88.0(3) . 3_665 ?
N25 Fe1 N1 95.4(3) . . ?
N25 Fe1 N19 95.1(3) . 3_665 ?
N1 Fe1 N7 80.8(4) . . ?
N1 Fe1 N13 175.9(3) . 3_665 ?
N19 Fe1 N7 88.0(3) 3_665 . ?
N19 Fe1 N31 173.9(3) 3_665 . ?
N19 Fe1 N13 81.5(3) 3_665 3_665 ?
N19 Fe1 N1 96.0(3) 3_665 . ?
N37 Fe2 N37 95.1(2) . 3_665 ?
N37 Fe2 N37 95.1(2) . 2_655 ?
N37 Fe2 N37 95.1(2) 3_665 2_655 ?
N44 Fe2 N37 87.4(3) 2_655 3_665 ?
N44 Fe2 N37 87.4(3) 3_665 . ?
N44 Fe2 N37 82.2(3) 2_655 2_655 ?
N44 Fe2 N37 176.5(3) 3_665 2_655 ?
N44 Fe2 N37 82.2(3) . . ?
N44 Fe2 N37 82.2(3) 3_665 3_665 ?
N44 Fe2 N37 87.4(3) . 2_655 ?
N44 Fe2 N37 176.5(3) . 3_665 ?
N44 Fe2 N37 176.5(3) 2_655 . ?
N44 Fe2 N44 95.4(3) 3_665 . ?
N44 Fe2 N44 95.4(3) 2_655 . ?
N44 Fe2 N44 95.4(3) 2_655 3_665 ?
O9A Cl6A O10A 96.1(7) . . ?
O8A Cl6A O9A 115.8(7) . . ?
O8A Cl6A O10A 100.0(8) . . ?
O7A Cl6A O9A 115.7(6) . . ?
O7A Cl6A O8A 121.4(6) . . ?
O7A Cl6A O10A 100.5(9) . . ?
O4A Cl1A O5A 110.1(8) . . ?
O4A Cl1A O2A 115.8(9) . . ?
O2A Cl1A O5A 95.2(12) . . ?
O3A Cl1A O4A 114.9(7) . . ?
O3A Cl1A O5A 105.7(12) . . ?
O3A Cl1A O2A 112.8(10) . . ?
O15A Cl11 O12A 117.6(6) . . ?
O15A Cl11 O13A 99.8(6) . . ?
O14A Cl11 O15A 112.2(5) . . ?
O14A Cl11 O12A 120.2(7) . . ?
O14A Cl11 O13A 109.1(7) . . ?
O12A Cl11 O13A 93.3(7) . . ?
C12 N7 Fe1 123.8(6) . . ?
C8 N7 Fe1 115.5(7) . . ?
C8 N7 C12 120.3(7) . . ?
C36 N31 Fe1 125.4(6) . . ?
C32 N31 Fe1 115.6(5) . . ?
C32 N31 C36 119.0(7) . . ?
C18 N13 Fe1 115.2(6) . 2_655 ?
C14 N13 Fe1 128.3(5) . 2_655 ?
C14 N13 C18 116.2(7) . . ?
C38 N37 Fe2 113.7(5) . . ?
C38 N37 C42 115.6(7) . . ?
C42 N37 Fe2 130.8(6) . . ?
C30 N25 Fe1 114.8(6) . . ?
C30 N25 C26 119.2(8) . . ?
C26 N25 Fe1 126.0(7) . . ?
C6 N1 Fe1 116.1(7) . . ?
C6 N1 C2 119.7(9) . . ?
C2 N1 Fe1 124.2(7) . . ?
N7 C12 C11 120.1(8) . . ?
C12 C11 C15 118.4(8) . . ?
C10 C11 C12 118.8(9) . . ?
C10 C11 C15 122.7(9) . . ?
C24 N19 Fe1 114.6(6) . 2_655 ?
C20 N19 Fe1 127.2(6) . 2_655 ?
C20 N19 C24 118.0(7) . . ?
N13 C18 C24 113.3(8) . . ?
C17 C18 N13 120.8(8) . . ?
C17 C18 C24 126.0(8) . . ?
N31 C36 H36 118.6 . . ?
N31 C36 C35 122.8(8) . . ?
C35 C36 H36 118.6 . . ?
C43 N44 Fe2 116.7(6) . . ?
C43 N44 C45 116.0(8) . . ?
C45 N44 Fe2 127.1(7) . . ?
N13 C14 H14 117.8 . . ?
N13 C14 C15 124.4(7) . . ?
C15 C14 H14 117.8 . . ?
C14 C15 C11 120.8(7) . . ?
C14 C15 C16 117.9(8) . . ?
C16 C15 C11 121.2(8) . . ?
C46 N47 C46 119.99(3) 2_655 3_665 ?
C46 N47 C46 119.99(3) 3_665 . ?
C46 N47 C46 119.99(4) 2_655 . ?
N7 C8 C6 114.7(10) . . ?
N7 C8 C9 120.5(9) . . ?
C9 C8 C6 124.7(10) . . ?
C36 C35 C41 120.1(9) . . ?
C34 C35 C36 117.5(8) . . ?
C34 C35 C41 122.3(7) . . ?
N31 C32 C30 114.1(8) . . ?
N31 C32 C33 119.7(8) . . ?
C33 C32 C30 126.2(10) . . ?
N37 C38 C43 111.0(8) . . ?
C39 C38 N37 125.2(9) . . ?
C39 C38 C43 123.6(9) . . ?
N19 C24 C18 115.0(7) . . ?
N19 C24 C23 120.7(9) . . ?
C23 C24 C18 124.3(9) . . ?
N37 C42 H42 118.3 . . ?
N37 C42 C41 123.5(8) . . ?
C41 C42 H42 118.3 . . ?
N1 C6 C8 112.8(9) . . ?
C5 C6 N1 122.3(11) . . ?
C5 C6 C8 124.9(11) . . ?
N25 C30 C32 114.1(9) . . ?
N25 C30 C29 121.8(9) . . ?
C29 C30 C32 123.9(10) . . ?
C35 C34 H34 120.5 . . ?
C35 C34 C33 119.0(8) . . ?
C33 C34 H34 120.5 . . ?
C42 C41 C35 120.9(8) . . ?
C40 C41 C35 120.7(8) . . ?
C40 C41 C42 118.4(9) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 C18 122.4(8) . . ?
C16 C17 H17 118.8 . . ?
C6 C5 H5 120.5 . . ?
C6 C5 C4 118.9(12) . . ?
C4 C5 H5 120.5 . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.8(10) . . ?
C34 C33 H33 119.1 . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.8(9) . . ?
C9 C10 H10 120.1 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.1(10) . . ?
C22 C23 H23 120.0 . . ?
C15 C16 H16 121.0 . . ?
C17 C16 C15 118.1(8) . . ?
C17 C16 H16 121.0 . . ?
C26 C27 H27 121.0 . . ?
C28 C27 H27 121.0 . . ?
C28 C27 C26 118.1(11) . . ?
N1 C2 H2 120.4 . . ?
N1 C2 C3 119.1(10) . . ?
C3 C2 H2 120.4 . . ?
C23 C22 H22 121.2 . . ?
C23 C22 C21 117.5(10) . . ?
C21 C22 H22 121.2 . . ?
C2 C3 H3 121.3 . . ?
C4 C3 C2 117.4(10) . . ?
C4 C3 H3 121.3 . . ?
N25 C26 C27 121.6(9) . . ?
N25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
N44 C43 C38 116.2(8) . . ?
N44 C43 H43 121.9 . . ?
C38 C43 H43 121.9 . . ?
C8 C9 C10 119.8(9) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C38 C39 H39 121.9 . . ?
C38 C39 C40 116.3(9) . . ?
C40 C39 H39 121.9 . . ?
C5 C4 C3 122.0(11) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
N44 C45 H45A 110.7 . . ?
N44 C45 H45B 110.7 . . ?
N44 C45 C46 105.1(8) . . ?
H45A C45 H45B 108.8 . . ?
C46 C45 H45A 110.7 . . ?
C46 C45 H45B 110.7 . . ?
N19 C20 H20 120.5 . . ?
N19 C20 C21 119.1(10) . . ?
C21 C20 H20 120.5 . . ?
C22 C21 C20 124.1(10) . . ?
C22 C21 H21 117.9 . . ?
C20 C21 H21 117.9 . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 122.1(11) . . ?
C29 C28 H28 119.0 . . ?
C30 C29 H29 121.5 . . ?
C28 C29 C30 117.1(11) . . ?
C28 C29 H29 121.5 . . ?
C41 C40 C39 120.9(9) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
N47 C46 C45 115.6(9) . . ?
N47 C46 H46A 108.4 . . ?
N47 C46 H46B 108.4 . . ?
C45 C46 H46A 108.4 . . ?
C45 C46 H46B 108.4 . . ?
H46A C46 H46B 107.4 . . ?
N1S C2S C3S 179.1 . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.4 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.4 . . ?
H7SA O7S H7SB 104.6 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
N4S C5S C6S 180.0 . . ?

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 N7 C12 C11 175.0(5) . . . . ?
Fe1 N7 C8 C6 1.5(8) . . . . ?
Fe1 N7 C8 C9 178.5(6) . . . . ?
Fe1 N31 C36 C35 -178.7(5) . . . . ?
Fe1 N31 C32 C30 -4.3(9) . . . . ?
Fe1 N31 C32 C33 177.8(6) . . . . ?
Fe1 N13 C18 C24 3.0(8) 2_655 . . . ?
Fe1 N13 C18 C17 -177.0(7) 2_655 . . . ?
Fe1 N13 C14 C15 175.5(5) 2_655 . . . ?
Fe1 N25 C30 C32 5.4(9) . . . . ?
Fe1 N25 C30 C29 -177.6(8) . . . . ?
Fe1 N25 C26 C27 174.5(8) . . . . ?
Fe1 N1 C6 C8 4.0(10) . . . . ?
Fe1 N1 C6 C5 -176.2(7) . . . . ?
Fe1 N1 C2 C3 175.4(6) . . . . ?
Fe1 N19 C24 C18 6.8(9) 2_655 . . . ?
Fe1 N19 C24 C23 -173.1(7) 2_655 . . . ?
Fe1 N19 C20 C21 176.1(8) 2_655 . . . ?
Fe2 N37 C38 C43 -2.5(9) . . . . ?
Fe2 N37 C38 C39 -178.4(9) . . . . ?
Fe2 N37 C42 C41 175.9(6) . . . . ?
Fe2 N44 C43 C38 2.6(12) . . . . ?
Fe2 N44 C45 C46 -85.3(9) . . . . ?
N7 C12 C11 C15 -172.8(6) . . . . ?
N7 C12 C11 C10 3.2(10) . . . . ?
N7 C8 C6 N1 -3.6(11) . . . . ?
N7 C8 C6 C5 176.7(8) . . . . ?
N7 C8 C9 C10 8.3(13) . . . . ?
N31 C36 C35 C34 2.2(11) . . . . ?
N31 C36 C35 C41 -173.9(7) . . . . ?
N31 C32 C30 N25 -0.7(11) . . . . ?
N31 C32 C30 C29 -177.7(9) . . . . ?
N31 C32 C33 C34 -0.5(14) . . . . ?
N13 C18 C24 N19 -6.4(10) . . . . ?
N13 C18 C24 C23 173.6(9) . . . . ?
N13 C18 C17 C16 -1.2(15) . . . . ?
N13 C14 C15 C11 -175.5(7) . . . . ?
N13 C14 C15 C16 2.4(12) . . . . ?
N37 Fe2 N44 C43 -3.2(8) . . . . ?
N37 Fe2 N44 C43 92.3(8) 2_655 . . . ?
N37 Fe2 N44 C45 -178.2(8) . . . . ?
N37 Fe2 N44 C45 -82.7(7) 2_655 . . . ?
N37 C38 C43 N44 0.0(13) . . . . ?
N37 C38 C39 C40 0.2(17) . . . . ?
N37 C42 C41 C35 -174.8(7) . . . . ?
N37 C42 C41 C40 4.2(13) . . . . ?
N25 C30 C29 C28 1.1(16) . . . . ?
N1 C6 C5 C4 -4.4(14) . . . . ?
N1 C2 C3 C4 6.1(13) . . . . ?
C12 N7 C8 C6 173.9(6) . . . . ?
C12 N7 C8 C9 -9.1(11) . . . . ?
C12 C11 C15 C14 -124.2(8) . . . . ?
C12 C11 C15 C16 58.0(10) . . . . ?
C12 C11 C10 C9 -3.9(12) . . . . ?
C11 C15 C16 C17 172.0(9) . . . . ?
C11 C10 C9 C8 -1.7(13) . . . . ?
N19 C24 C23 C22 -7.4(16) . . . . ?
N19 C20 C21 C22 -0.4(19) . . . . ?
C18 N13 C14 C15 1.7(10) . . . . ?
C18 C24 C23 C22 172.6(11) . . . . ?
C18 C17 C16 C15 5.4(15) . . . . ?
C36 N31 C32 C30 175.2(7) . . . . ?
C36 N31 C32 C33 -2.8(11) . . . . ?
C36 C35 C34 C33 -5.3(12) . . . . ?
C36 C35 C41 C42 -121.8(8) . . . . ?
C36 C35 C41 C40 59.2(11) . . . . ?
N44 Fe2 N44 C43 174.3(8) 2_655 . . . ?
N44 Fe2 N44 C43 -89.8(9) 3_665 . . . ?
N44 Fe2 N44 C45 95.2(6) 3_665 . . . ?
N44 Fe2 N44 C45 -0.8(8) 2_655 . . . ?
N44 C45 C46 N47 62.7(11) . . . . ?
C14 N13 C18 C24 177.6(7) . . . . ?
C14 N13 C18 C17 -2.4(11) . . . . ?
C14 C15 C16 C17 -5.8(13) . . . . ?
C15 C11 C10 C9 171.9(8) . . . . ?
C8 N7 C12 C11 3.3(9) . . . . ?
C8 C6 C5 C4 175.4(9) . . . . ?
C35 C34 C33 C32 4.7(14) . . . . ?
C35 C41 C40 C39 175.3(10) . . . . ?
C32 N31 C36 C35 1.9(11) . . . . ?
C32 C30 C29 C28 177.8(11) . . . . ?
C38 N37 C42 C41 -2.4(11) . . . . ?
C38 C39 C40 C41 1.6(18) . . . . ?
C24 N19 C20 C21 2.2(14) . . . . ?
C24 C18 C17 C16 178.8(9) . . . . ?
C24 C23 C22 C21 9.0(19) . . . . ?
C42 N37 C38 C43 176.1(7) . . . . ?
C42 N37 C38 C39 0.2(14) . . . . ?
C42 C41 C40 C39 -3.7(16) . . . . ?
C6 N1 C2 C3 -4.3(12) . . . . ?
C6 C8 C9 C10 -175.0(8) . . . . ?
C6 C5 C4 C3 6.3(14) . . . . ?
C30 N25 C26 C27 -3.2(13) . . . . ?
C30 C32 C33 C34 -178.2(9) . . . . ?
C34 C35 C41 C42 62.2(11) . . . . ?
C34 C35 C41 C40 -116.7(11) . . . . ?
C41 C35 C34 C33 170.7(8) . . . . ?
C17 C18 C24 N19 173.6(9) . . . . ?
C17 C18 C24 C23 -6.4(15) . . . . ?
C33 C32 C30 N25 177.1(8) . . . . ?
C33 C32 C30 C29 0.1(15) . . . . ?
C10 C11 C15 C14 60.0(11) . . . . ?
C10 C11 C15 C16 -117.8(10) . . . . ?
C23 C22 C21 C20 -5(2) . . . . ?
C27 C28 C29 C30 0(2) . . . . ?
C2 N1 C6 C8 -176.3(7) . . . . ?
C2 N1 C6 C5 3.5(14) . . . . ?
C2 C3 C4 C5 -7.2(14) . . . . ?
C26 N25 C30 C32 -176.7(7) . . . . ?
C26 N25 C30 C29 0.3(13) . . . . ?
C26 C27 C28 C29 -3(2) . . . . ?
C43 N44 C45 C46 99.6(10) . . . . ?
C43 C38 C39 C40 -175.3(10) . . . . ?
C9 C8 C6 N1 179.5(8) . . . . ?
C9 C8 C6 C5 -0.2(14) . . . . ?
C39 C38 C43 N44 176.0(10) . . . . ?
C45 N44 C43 C38 178.2(8) . . . . ?
C20 N19 C24 C18 -178.5(8) . . . . ?
C20 N19 C24 C23 1.5(13) . . . . ?
C28 C27 C26 N25 4.5(17) . . . . ?
C46 N47 C46 C45 61.0(15) 2_655 . . . ?
C46 N47 C46 C45 -117.1(12) 3_665 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 1588.4 381.0 ?
2 0.000 0.000 0.500 1272.9 310.4 ?
3 0.333 0.667 0.167 1272.9 310.4 ?
4 0.333 0.667 0.667 1588.4 381.0 ?
5 -0.333 0.333 0.333 1588.4 381.0 ?
6 -0.333 0.333 0.833 1272.9 310.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.609
_oxdiff_exptl_absorpt_empirical_full_min 0.621
####################################################################### 
# 
# 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_lir29
_database_code_depnum_ccdc_archive 'CCDC 2112329'
loop_
_audit_author_name
_audit_author_address
'Inigo J. Vitorica-Yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2021-09-27 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT601_lir29               
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        148 Ang**3
RESPONSE: 
The remaining electron density couldn't be assigned to any sensible
chemical compound

;
# end Validation Reply Form
_audit_creation_date             2021-04-27
_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        040(1.230)
_chemical_formula_moiety         
'C54 H45 Fe1 N13, 0.667(Cl3 O12.001), 3(C2 H3 N)'
_chemical_formula_sum            'C60 H54 Cl2 Fe N16 O8'
_chemical_formula_weight         1253.94
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   14.7047(2)
_cell_length_b                   14.7047(2)
_cell_length_c                   99.8911(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     18705.5(5)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    11178
_cell_measurement_temperature    99.96(10)
_cell_measurement_theta_max      74.5170
_cell_measurement_theta_min      2.6230
_shelx_estimated_absorpt_T_max   0.735
_shelx_estimated_absorpt_T_min   0.735
_exptl_absorpt_coefficient_mu    3.279
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7800
_exptl_crystal_preparation       MeCN/EtOEt
_exptl_crystal_recrystallization_method MeCN/EtOEt
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       123
_diffrn_reflns_limit_l_min       -122
_diffrn_reflns_number            41454
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.180
_diffrn_reflns_theta_min         2.654
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.96(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     37.00 113.00   0.50    1.00    --   42.40  50.00  60.00  152
  2  ω     55.00 126.00   0.50    1.00    --   42.40  30.00  90.00  142
  3  ω     25.00  51.00   0.50    1.00    --   42.40  30.00  90.00   52
  4  ω    -47.00   5.00   0.50    1.00    --   42.40  50.00  60.00  104
  5  ω    -41.00  32.00   0.50    1.00    --   44.40  60.00 120.00  146
  6  ω     55.00 134.00   0.50    1.00    --   44.40  60.00 120.00  158
  7  ω    139.00 199.00   0.50    5.00    --  110.00  30.00  90.00  120
  8  ω     42.00 199.00   0.50    5.00    --  110.00   0.00  90.00  314
  9  ω    170.00 196.00   0.50    5.00    --  110.00  44.00  42.61   52
 10  ω     63.00 192.00   0.50    5.00    --  110.00  50.00  30.00  258
 11  ω     22.00  48.00   0.50    5.00    --  110.00  40.00  60.00   52
 12  ω     87.00 113.00   0.50    5.00    --  110.00  40.00  60.00   52
 13  ω     21.00  46.00   0.50    5.00    --  110.00  50.00  30.00   50
 14  ω     56.00 195.00   0.50    5.00    --  110.00  20.00  90.00  278
 15  ω    174.00 199.00   0.50    5.00    --  110.00  10.00 -90.00   50
 16  ω     76.00 136.00   0.50    5.00    --  110.00  44.00  42.61  120
 17  ω     21.00  53.00   0.50    5.00    --  110.00  30.00  60.00   64
 18  ω     25.00  67.00   0.50    5.00    --  110.00  50.00  60.00   84
 19  ω     21.00  47.00   0.50    5.00    --  110.00  44.00  42.61   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0972915000
_diffrn_orient_matrix_UB_12      -0.0771462000
_diffrn_orient_matrix_UB_13      -0.0081626000
_diffrn_orient_matrix_UB_21      0.0045956000
_diffrn_orient_matrix_UB_22      0.0929437000
_diffrn_orient_matrix_UB_23      -0.0077361000
_diffrn_orient_matrix_UB_31      0.0715510000
_diffrn_orient_matrix_UB_32      -0.0085809000
_diffrn_orient_matrix_UB_33      -0.0105500000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3844
_reflns_number_total             4330
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 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         2.199
_refine_diff_density_min         -2.214
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.611
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4330
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.1052
_refine_ls_restrained_S_all      1.635
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3256
_refine_ls_wR_factor_ref         0.3372
_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
2. Restrained distances
 C6-C1
 1.5 with sigma of 0.02
 N3-C6
 2.7 with sigma of 0.02
 N3-C1
 1.2 with sigma of 0.02
 N3-C1 \\sim N00W-C00U
 with sigma of 0.002
 C6-C1 \\sim C2-C00U
 with sigma of 0.002
 Cl02-O00R \\sim Cl02-O1
 with sigma of 0.02
 Cl02-O00T \\sim Cl02-O00U
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O00T \\sim Cl02 \\sim O00R: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004 within 2A
N00W \\sim C00U \\sim C1 \\sim N3 \\sim C2 \\sim C6: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
O00U \\sim O00T \\sim O1 \\sim O00R: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
O00U \\sim O00T \\sim O00R \\sim O1: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004 within 2A
4. Rigid body (RIGU) restrains
 O00T, Cl02, O00R
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(O00U)=Sof(O1)=0.66667*(1-FVAR(2))
 Sof(O00R)=Sof(O00T)=0.66667*FVAR(2)
 Sof(N3)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C1)=1-FVAR(2)
 Sof(C00U)=Sof(N00W)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(2)
 Fixed Sof: Cl02(0.3333)
6.a Riding coordinates:
 C6(H6A,H6B,H6C)
6.b Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00C), C00K(H00H,H00I)
6.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00J(H00J),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q)
6.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_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
Fe01 Fe 1.000000 1.000000 0.38852(2) 0.0355(4) Uani 1 3 d S T P . .
Cl02 Cl 0.61085(12) 0.94418(12) 0.416667 0.0623(7) Uani 0.6666 2 d DS TU P . .
Cl00 Cl 1.000000 1.000000 0.30875(4) 0.0834(8) Uani 1 3 d S T P . .
N004 N 0.8681(2) 0.9481(2) 0.37816(3) 0.0375(6) Uani 1 1 d . . . . .
N005 N 0.9367(2) 1.0685(2) 0.39880(3) 0.0416(7) Uani 1 1 d . . . . .
N006 N 0.7568(2) 0.7460(3) 0.32811(3) 0.0449(7) Uani 1 1 d . . . . .
N007 N 1.000000 1.000000 0.42330(7) 0.0506(14) Uani 1 3 d S T P . .
C008 C 0.8010(3) 0.9761(3) 0.38362(3) 0.0405(7) Uani 1 1 d . . . . .
C009 C 0.7365(3) 0.8471(3) 0.36166(3) 0.0399(7) Uani 1 1 d . . . . .
N00A N 0.5402(3) 0.5297(3) 0.31165(4) 0.0615(10) Uani 1 1 d . . . . .
C00B C 0.8358(3) 0.8851(3) 0.36740(3) 0.0375(7) Uani 1 1 d . . . . .
H00B H 0.881470 0.865879 0.363586 0.045 Uiso 1 1 calc R U . . .
C00C C 0.7070(3) 0.7815(3) 0.34955(3) 0.0400(7) Uani 1 1 d . . . . .
C00D C 0.6670(3) 0.8719(3) 0.36782(4) 0.0470(8) Uani 1 1 d . . . . .
H00D H 0.599093 0.844870 0.364548 0.056 Uiso 1 1 calc R U . . .
C00E C 0.8463(3) 1.0482(3) 0.39483(3) 0.0429(8) Uani 1 1 d . . . . .
H00E H 0.810713 1.078057 0.398927 0.052 Uiso 1 1 calc R U . . .
C00F C 0.7776(3) 0.8040(3) 0.33911(3) 0.0429(7) Uani 1 1 d . . . . .
H00F H 0.843758 0.863382 0.339878 0.052 Uiso 1 1 calc R U . . .
C00G C 0.7002(3) 0.9380(3) 0.37898(3) 0.0460(8) Uani 1 1 d . . . . .
H00G H 0.655007 0.955876 0.383207 0.055 Uiso 1 1 calc R U . . .
C00H C 0.9845(3) 1.1383(3) 0.41031(3) 0.0463(8) Uani 1 1 d . . . . .
H00A H 0.954287 1.183486 0.411213 0.056 Uiso 1 1 calc R U . . .
H00C H 1.059241 1.182680 0.408749 0.056 Uiso 1 1 calc R U . . .
C00I C 0.6618(3) 0.6612(3) 0.32690(4) 0.0445(8) Uani 1 1 d . . . . .
C00J C 0.6065(3) 0.6941(3) 0.34803(4) 0.0477(8) Uani 1 1 d . . . . .
H00J H 0.555896 0.676551 0.354646 0.057 Uiso 1 1 calc R U . . .
C00K C 0.9675(4) 1.0771(4) 0.42329(4) 0.0527(9) Uani 1 1 d . . . . .
H00H H 1.004786 1.126953 0.430402 0.063 Uiso 1 1 calc R U . . .
H00I H 0.893307 1.042078 0.425463 0.063 Uiso 1 1 calc R U . . .
C00L C 0.6416(3) 0.5946(3) 0.31488(4) 0.0499(9) Uani 1 1 d . . . . .
C00M C 0.5838(3) 0.6343(3) 0.33657(4) 0.0494(9) Uani 1 1 d . . . . .
H00M H 0.517205 0.576572 0.335292 0.059 Uiso 1 1 calc R U . . .
C00N C 0.7258(3) 0.6029(4) 0.30733(4) 0.0545(9) Uani 1 1 d . . . . .
H00N H 0.794726 0.650146 0.309751 0.065 Uiso 1 1 calc R U . . .
C00O C 0.5982(5) 0.4690(4) 0.29286(5) 0.0708(13) Uani 1 1 d . . . . .
H00O H 0.580376 0.423334 0.285626 0.085 Uiso 1 1 calc R U . . .
C00P C 0.7039(4) 0.5385(4) 0.29609(4) 0.0626(11) Uani 1 1 d . . . . .
H00P H 0.757859 0.541535 0.290895 0.075 Uiso 1 1 calc R U . . .
C00Q C 0.5197(4) 0.4702(4) 0.30087(6) 0.0685(14) Uani 1 1 d . . . . .
H00Q H 0.449826 0.426910 0.298436 0.082 Uiso 1 1 calc R U . . .
O00R O 0.6918(7) 0.9584(8) 0.42758(11) 0.0551(16) Uani 0.330(7) 1 d D U P A 1
O00S O 1.000000 1.000000 0.32243(15) 0.123(4) Uani 1 3 d S T P . .
O00T O 0.6213(9) 0.8703(7) 0.40800(10) 0.0617(17) Uani 0.330(7) 1 d D U P A 1
C00U C 0.2833(12) 0.2569(13) 0.27418(12) 0.083(3) Uani 0.754(12) 1 d D U P B 1
O00V O 0.9292(5) 0.8990(5) 0.30364(7) 0.1157(19) Uani 1 1 d . . . . .
N00W N 0.3611(6) 0.3369(6) 0.27520(9) 0.092(2) Uani 0.754(12) 1 d D U P B 1
C2 C 0.1833(8) 0.1569(7) 0.27473(13) 0.106(3) Uani 0.754(12) 1 d D U P B 1
H2A H 0.176202 0.116433 0.266861 0.159 Uiso 0.754(12) 1 calc R U P B 1
H2B H 0.126124 0.170809 0.275160 0.159 Uiso 0.754(12) 1 calc R U P B 1
H2C H 0.182263 0.118306 0.282535 0.159 Uiso 0.754(12) 1 calc R U P B 1
O00U O 0.5592(10) 0.8553(7) 0.40829(10) 0.067(2) Uani 0.337(7) 1 d D U P A 2
O1 O 0.7067(7) 0.9705(9) 0.42242(13) 0.0590(17) Uani 0.337(7) 1 d D U P A 2
N3 N 0.319(4) 0.283(4) 0.2849(3) 0.170(13) Uani 0.246(12) 1 d D U P B -2
C6 C 0.250(2) 0.221(2) 0.2603(2) 0.087(7) Uani 0.246(12) 1 d D U P B -2
H6A H 0.231848 0.268342 0.256066 0.130 Uiso 0.246(12) 1 d R U P B -2
H6B H 0.303028 0.217103 0.255286 0.130 Uiso 0.246(12) 1 d R U P B -2
H6C H 0.188248 0.152353 0.260846 0.130 Uiso 0.246(12) 1 d R U P B -2
C1 C 0.287(5) 0.255(5) 0.2741(3) 0.101(10) Uani 0.246(12) 1 d D U P B -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
Fe01 N004 1.983(3) . ?
Fe01 N004 1.983(3) 2_765 ?
Fe01 N004 1.983(3) 3_675 ?
Fe01 N005 1.967(4) . ?
Fe01 N005 1.967(4) 3_675 ?
Fe01 N005 1.967(4) 2_765 ?
Cl02 O00R 1.549(11) 10_455 ?
Cl02 O00R 1.549(11) . ?
Cl02 O00T 1.456(8) . ?
Cl02 O00T 1.456(8) 10_455 ?
Cl02 O00U 1.412(7) . ?
Cl02 O00U 1.412(7) 10_455 ?
Cl02 O1 1.386(10) . ?
Cl02 O1 1.386(10) 10_455 ?
Cl00 O00S 1.366(15) . ?
Cl00 O00V 1.415(6) 2_765 ?
Cl00 O00V 1.415(6) 3_675 ?
Cl00 O00V 1.415(6) . ?
N004 C008 1.359(4) . ?
N004 C00B 1.341(4) . ?
N005 C00E 1.271(5) . ?
N005 C00H 1.466(4) . ?
N006 C00F 1.330(4) . ?
N006 C00I 1.334(5) . ?
N007 C00K 1.433(5) 3_675 ?
N007 C00K 1.433(5) . ?
N007 C00K 1.433(5) 2_765 ?
C008 C00E 1.455(5) . ?
C008 C00G 1.377(5) . ?
C009 C00B 1.400(5) . ?
C009 C00C 1.471(5) . ?
C009 C00D 1.389(5) . ?
N00A C00L 1.347(6) . ?
N00A C00Q 1.324(6) . ?
C00B H00B 0.9300 . ?
C00C C00F 1.390(5) . ?
C00C C00J 1.400(5) . ?
C00D H00D 0.9300 . ?
C00D C00G 1.396(5) . ?
C00E H00E 0.9300 . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00H H00A 0.9700 . ?
C00H H00C 0.9700 . ?
C00H C00K 1.526(5) . ?
C00I C00L 1.482(5) . ?
C00I C00M 1.397(5) . ?
C00J H00J 0.9300 . ?
C00J C00M 1.379(5) . ?
C00K H00H 0.9700 . ?
C00K H00I 0.9700 . ?
C00L C00N 1.402(6) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00P 1.399(6) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.406(8) . ?
C00O C00Q 1.412(8) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00U N00W 1.165(13) . ?
C00U C2 1.471(14) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
N3 C1 1.166(12) . ?
C6 H6A 0.9589 . ?
C6 H6B 0.9595 . ?
C6 H6C 0.9601 . ?
C6 C1 1.472(13) . ?

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
N004 Fe01 N004 95.28(12) . 3_675 ?
N004 Fe01 N004 95.28(12) . 2_765 ?
N004 Fe01 N004 95.28(12) 2_765 3_675 ?
N005 Fe01 N004 175.15(12) . 2_765 ?
N005 Fe01 N004 88.43(13) . 3_675 ?
N005 Fe01 N004 88.44(13) 2_765 . ?
N005 Fe01 N004 175.15(12) 2_765 3_675 ?
N005 Fe01 N004 81.24(13) 3_675 3_675 ?
N005 Fe01 N004 81.24(14) . . ?
N005 Fe01 N004 175.15(12) 3_675 . ?
N005 Fe01 N004 81.24(13) 2_765 2_765 ?
N005 Fe01 N004 88.44(13) 3_675 2_765 ?
N005 Fe01 N005 95.23(14) . 3_675 ?
N005 Fe01 N005 95.22(14) 3_675 2_765 ?
N005 Fe01 N005 95.23(14) . 2_765 ?
O00R Cl02 O00R 126.3(9) . 10_455 ?
O00T Cl02 O00R 97.5(6) 10_455 . ?
O00T Cl02 O00R 99.1(6) 10_455 10_455 ?
O00T Cl02 O00R 97.5(6) . 10_455 ?
O00T Cl02 O00R 99.1(6) . . ?
O00T Cl02 O00T 142.6(9) 10_455 . ?
O00U Cl02 O00R 95.6(6) . 10_455 ?
O00U Cl02 O00R 124.3(7) 10_455 10_455 ?
O00U Cl02 O00U 85.9(10) 10_455 . ?
O1 Cl02 O00R 110.5(7) . 10_455 ?
O1 Cl02 O00R 20.8(4) 10_455 10_455 ?
O1 Cl02 O00U 120.4(7) 10_455 10_455 ?
O1 Cl02 O00U 120.4(7) . . ?
O1 Cl02 O00U 116.3(7) 10_455 . ?
O1 Cl02 O00U 116.3(7) . 10_455 ?
O1 Cl02 O1 99.2(10) . 10_455 ?
O00S Cl00 O00V 111.1(3) . . ?
O00S Cl00 O00V 111.1(3) . 3_675 ?
O00S Cl00 O00V 111.1(3) . 2_765 ?
O00V Cl00 O00V 107.8(3) 2_765 3_675 ?
O00V Cl00 O00V 107.8(3) 2_765 . ?
O00V Cl00 O00V 107.8(4) . 3_675 ?
C008 N004 Fe01 113.1(2) . . ?
C00B N004 Fe01 128.6(2) . . ?
C00B N004 C008 118.1(3) . . ?
C00E N005 Fe01 115.1(2) . . ?
C00E N005 C00H 119.1(3) . . ?
C00H N005 Fe01 125.8(3) . . ?
C00I N006 C00F 118.2(3) . . ?
C00K N007 C00K 119.999(9) . 2_765 ?
C00K N007 C00K 120.001(10) . 3_675 ?
C00K N007 C00K 120.000(9) 2_765 3_675 ?
N004 C008 C00E 113.1(3) . . ?
N004 C008 C00G 122.6(3) . . ?
C00G C008 C00E 124.3(3) . . ?
C00B C009 C00C 120.4(3) . . ?
C00D C009 C00B 118.1(3) . . ?
C00D C009 C00C 121.5(3) . . ?
C00Q N00A C00L 118.0(4) . . ?
N004 C00B C009 122.8(3) . . ?
N004 C00B H00B 118.6 . . ?
C009 C00B H00B 118.6 . . ?
C00F C00C C009 121.4(3) . . ?
C00F C00C C00J 117.2(3) . . ?
C00J C00C C009 121.4(3) . . ?
C009 C00D H00D 120.4 . . ?
C009 C00D C00G 119.3(3) . . ?
C00G C00D H00D 120.4 . . ?
N005 C00E C008 117.1(3) . . ?
N005 C00E H00E 121.5 . . ?
C008 C00E H00E 121.5 . . ?
N006 C00F C00C 124.2(3) . . ?
N006 C00F H00F 117.9 . . ?
C00C C00F H00F 117.9 . . ?
C008 C00G C00D 118.9(3) . . ?
C008 C00G H00G 120.6 . . ?
C00D C00G H00G 120.6 . . ?
N005 C00H H00A 109.2 . . ?
N005 C00H H00C 109.2 . . ?
N005 C00H C00K 111.9(3) . . ?
H00A C00H H00C 107.9 . . ?
C00K C00H H00A 109.2 . . ?
C00K C00H H00C 109.2 . . ?
N006 C00I C00L 117.5(3) . . ?
N006 C00I C00M 122.0(3) . . ?
C00M C00I C00L 120.5(3) . . ?
C00C C00J H00J 120.6 . . ?
C00M C00J C00C 118.9(3) . . ?
C00M C00J H00J 120.6 . . ?
N007 C00K C00H 116.5(4) . . ?
N007 C00K H00H 108.2 . . ?
N007 C00K H00I 108.2 . . ?
C00H C00K H00H 108.2 . . ?
C00H C00K H00I 108.2 . . ?
H00H C00K H00I 107.3 . . ?
N00A C00L C00I 116.6(3) . . ?
N00A C00L C00N 123.3(4) . . ?
C00N C00L C00I 120.1(4) . . ?
C00I C00M H00M 120.3 . . ?
C00J C00M C00I 119.4(4) . . ?
C00J C00M H00M 120.3 . . ?
C00L C00N H00N 120.7 . . ?
C00P C00N C00L 118.6(4) . . ?
C00P C00N H00N 120.7 . . ?
C00P C00O H00O 120.8 . . ?
C00P C00O C00Q 118.3(4) . . ?
C00Q C00O H00O 120.8 . . ?
C00N C00P C00O 118.2(4) . . ?
C00N C00P H00P 120.9 . . ?
C00O C00P H00P 120.9 . . ?
N00A C00Q C00O 123.5(5) . . ?
N00A C00Q H00Q 118.3 . . ?
C00O C00Q H00Q 118.3 . . ?
N00W C00U C2 172.7(14) . . ?
C00U C2 H2A 109.5 . . ?
C00U C2 H2B 109.5 . . ?
C00U C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H6A C6 H6B 109.6 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C6 H6A 111.1 . . ?
C1 C6 H6B 109.7 . . ?
C1 C6 H6C 107.5 . . ?
N3 C1 C6 178(7) . . ?

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 N004 C008 C00E 7.0(4) . . . . ?
Fe01 N004 C008 C00G -172.0(3) . . . . ?
Fe01 N004 C00B C009 174.6(3) . . . . ?
Fe01 N005 C00E C008 1.5(4) . . . . ?
Fe01 N005 C00H C00K -82.6(4) . . . . ?
N004 C008 C00E N005 -5.7(5) . . . . ?
N004 C008 C00G C00D -3.3(6) . . . . ?
N005 C00H C00K N007 54.0(5) . . . . ?
N006 C00I C00L N00A -160.5(4) . . . . ?
N006 C00I C00L C00N 18.0(6) . . . . ?
N006 C00I C00M C00J -3.0(6) . . . . ?
C008 N004 C00B C009 -0.3(5) . . . . ?
C009 C00C C00F N006 177.9(3) . . . . ?
C009 C00C C00J C00M -178.8(4) . . . . ?
C009 C00D C00G C008 -0.4(6) . . . . ?
N00A C00L C00N C00P -1.9(7) . . . . ?
C00B N004 C008 C00E -177.4(3) . . . . ?
C00B N004 C008 C00G 3.6(5) . . . . ?
C00B C009 C00C C00F -40.8(5) . . . . ?
C00B C009 C00C C00J 139.4(4) . . . . ?
C00B C009 C00D C00G 3.5(5) . . . . ?
C00C C009 C00B N004 177.7(3) . . . . ?
C00C C009 C00D C00G -177.4(3) . . . . ?
C00C C00J C00M C00I 1.1(6) . . . . ?
C00D C009 C00B N004 -3.2(5) . . . . ?
C00D C009 C00C C00F 140.1(4) . . . . ?
C00D C009 C00C C00J -39.7(5) . . . . ?
C00E N005 C00H C00K 97.2(4) . . . . ?
C00E C008 C00G C00D 177.8(3) . . . . ?
C00F N006 C00I C00L -177.1(3) . . . . ?
C00F N006 C00I C00M 2.2(6) . . . . ?
C00F C00C C00J C00M 1.3(6) . . . . ?
C00G C008 C00E N005 173.3(4) . . . . ?
C00H N005 C00E C008 -178.3(3) . . . . ?
C00I N006 C00F C00C 0.5(6) . . . . ?
C00I C00L C00N C00P 179.7(4) . . . . ?
C00J C00C C00F N006 -2.3(5) . . . . ?
C00K N007 C00K C00H -108.3(6) 2_765 . . . ?
C00K N007 C00K C00H 71.5(7) 3_675 . . . ?
C00L N00A C00Q C00O 2.0(9) . . . . ?
C00L C00I C00M C00J 176.3(4) . . . . ?
C00L C00N C00P C00O 0.4(7) . . . . ?
C00M C00I C00L N00A 20.1(6) . . . . ?
C00M C00I C00L C00N -161.3(4) . . . . ?
C00P C00O C00Q N00A -3.4(10) . . . . ?
C00Q N00A C00L C00I 179.2(5) . . . . ?
C00Q N00A C00L C00N 0.7(7) . . . . ?
C00Q C00O C00P C00N 2.0(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.106
_oxdiff_exptl_absorpt_empirical_full_min 0.727
####################################################################### 
# 
# 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_air18
_database_code_depnum_ccdc_archive 'CCDC 2112327'
loop_
_audit_author_name
_audit_author_address
'Inigo J. Vitorica-Yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2021-09-27 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2021-05-07
_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         'C120 H84 Fe4 N24, 8(C F3 O3 S), 2(C2 H3 N)'
_chemical_formula_sum            'C132 H90 F24 Fe4 N26 O24 S8'
_chemical_formula_weight         3360.17
_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'
F F 0.0171 0.0103 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   31.990(3)
_cell_length_b                   18.5196(12)
_cell_length_c                   28.075(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.492(11)
_cell_angle_gamma                90
_cell_volume                     15136(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3054
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      19.9260
_cell_measurement_theta_min      3.0280
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6816
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1191
_diffrn_reflns_av_unetI/netI     0.1327
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27222
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        20.814
_diffrn_reflns_theta_max         20.814
_diffrn_reflns_theta_min         2.717
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  77.00   2.00  129.96    --    9.09  57.00-150.00   45
  2  ω    -10.00  52.00   2.00  129.96    --    9.09 -99.00 -30.00   31
  3  ω    -64.00  42.00   2.00  129.96    --    9.09 -19.00  30.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0201066000
_diffrn_orient_matrix_UB_12      0.0141057000
_diffrn_orient_matrix_UB_13      0.0013478000
_diffrn_orient_matrix_UB_21      0.0134117000
_diffrn_orient_matrix_UB_22      0.0138830000
_diffrn_orient_matrix_UB_23      0.0253586000
_diffrn_orient_matrix_UB_31      0.0029549000
_diffrn_orient_matrix_UB_32      0.0328013000
_diffrn_orient_matrix_UB_33      -0.0112264000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4281
_reflns_number_total             7890
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     20.77
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.198
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         7890
_refine_ls_number_restraints     586
_refine_ls_R_factor_all          0.2015
_refine_ls_R_factor_gt           0.1348
_refine_ls_restrained_S_all      1.279
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3475
_refine_ls_wR_factor_ref         0.3981
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C13A(0.5) F14A(0.5) F16A(0.5) F15A(0.5) S9A(0.5) O10A(0.5)
 O11A(0.5) O12A(0.5)
 Fixed Uiso: H9(0.061) H68(0.061) H33(0.061) H50(0.061) H38(0.056) H14(0.065)
 H35(0.07) H17(0.08) H48(0.108) H57(0.088) H36(0.078) H42(0.089) H61(0.091)
 H18(0.082) H45(0.071) H12(0.078) H11(0.083) H70(0.09) H21(0.094) H46(0.096)
 H41(0.085) H24(0.088) H71(0.102) H2(0.104) H58(0.106) H47(0.11) H26(0.096)
 H59(0.099) H23(0.1) H60(0.109) H29(0.097) H22(0.103) H53(0.152) H64(0.108)
 H63(0.124) H5(0.13) H28(0.099) H52(0.138) H62(0.114) H27(0.099) H3(0.128)
 H4(0.158) H8A(0.24) H8B(0.24) H8C(0.24)
 Fixed X: H9(0.333575) H68(0.280914) H33(0.379807) H50(0.26231) H38(0.364885)
 H14(0.201331) H35(0.432167) H17(0.316158) H48(0.423348) H57(0.440384)
 H36(0.443752) H42(0.434711) H61(0.4828) H18(0.333454) H45(0.34905)
 H12(0.249716) H11(0.230438) H70(0.286834) H21(0.136335) H46(0.379792)
 H41(0.430396) H24(0.290669) H71(0.365603) H2(0.405026) H58(0.504036)
 H47(0.418249) H26(0.423805) H59(0.505699) H23(0.256996) H60(0.440874)
 H29(0.460369) H22(0.177648) H53(0.374506) H64(0.438376) H63(0.515481)
 H5(0.272236) H28(0.481831) H52(0.306124) H62(0.534682) H27(0.456462)
 H3(0.369285) H4(0.300152) H8A(0.374714) H8B(0.3703) H8C(0.353202)
 Fixed Y: H9(0.433828) H68(0.27267) H33(0.363758) H50(0.656562) H38(0.5761)
 H14(0.502754) H35(0.558855) H17(0.659847) H48(0.467216) H57(0.681605)
 H36(0.524706) H42(0.394159) H61(0.246146) H18(0.540063) H45(0.681135)
 H12(0.272038) H11(0.393236) H70(0.164723) H21(0.802414) H46(0.632338)
 H41(0.426045) H24(0.771911) H71(0.156047) H2(0.124561) H58(0.743451)
 H47(0.52151) H26(0.240872) H59(0.793033) H23(0.883371) H60(0.788844)
 H29(0.47814) H22(0.896449) H53(0.777941) H64(0.14763) H63(0.132702)
 H5(0.158807) H28(0.41656) H52(0.763627) H62(0.185481) H27(0.299892)
 H3(0.02741) H4(0.042587) H8A(0.428663) H8B(0.444894) H8C(0.370865)
 Fixed Z: H9(0.428319) H68(0.453612) H33(0.562783) H50(0.574599) H38(0.596131)
 H14(0.336697) H35(0.561146) H17(0.354085) H48(0.809549) H57(0.764913)
 H36(0.489677) H42(0.6613) H61(0.505438) H18(0.369037) H45(0.789632)
 H12(0.299706) H11(0.290361) H70(0.578732) H21(0.274547) H46(0.867822)
 H41(0.737693) H24(0.324101) H71(0.606349) H2(0.460449) H58(0.770951)
 H47(0.882913) H26(0.388777) H59(0.69482) H23(0.295503) H60(0.620715)
 H29(0.427763) H22(0.264562) H53(0.548756) H64(0.624991) H63(0.634721)
 H5(0.319236) H28(0.366138) H52(0.481655) H62(0.571512) H27(0.345276)
 H3(0.412428) H4(0.33416) H8A(0.263213) H8B(0.315737) H8C(0.287216)
;
_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
Fe2 Fe 0.34482(6) 0.64907(11) 0.68118(7) 0.0509(8) Uani 1 1 d . . . . .
Fe1 Fe 0.38120(6) 0.28542(11) 0.46611(8) 0.0547(8) Uani 1 1 d . . . . .
S1A S 0.13108(16) 0.3077(3) 0.2400(2) 0.094(2) Uani 0.977(10) 1 d D . P . .
N32 N 0.3997(4) 0.3765(6) 0.5056(4) 0.043(3) Uani 1 1 d . . . . .
N49 N 0.3260(4) 0.6877(6) 0.6086(4) 0.050(3) Uani 1 1 d . . . . .
N39 N 0.3738(4) 0.5614(6) 0.6688(5) 0.046(3) Uani 1 1 d . . . . .
N15 N 0.2148(4) 0.6020(7) 0.3330(4) 0.047(3) Uani 1 1 d . . . . .
N20 N 0.1869(4) 0.7325(6) 0.3052(5) 0.060(3) Uani 1 1 d . U . . .
N8 N 0.3289(4) 0.3311(7) 0.4080(4) 0.052(3) Uani 1 1 d . . . . .
N67 N 0.3445(4) 0.2500(6) 0.5022(5) 0.051(3) Uani 1 1 d . . . . .
N44 N 0.3691(4) 0.6087(8) 0.7525(4) 0.052(3) Uani 1 1 d . . . . .
N56 N 0.4017(4) 0.7018(6) 0.6917(5) 0.052(3) Uani 1 1 d . . . . .
N1 N 0.3607(4) 0.1997(6) 0.4217(5) 0.059(3) Uani 1 1 d . . . . .
N60 N 0.4302(4) 0.2345(6) 0.5241(5) 0.060(3) Uani 1 1 d . U . . .
N25 N 0.4205(4) 0.3231(7) 0.4326(5) 0.079(2) Uani 1 1 d . U . . .
C16 C 0.2483(5) 0.6499(8) 0.3347(5) 0.050(4) Uani 1 1 d . . . . .
O2A O 0.0841(3) 0.3158(7) 0.2074(4) 0.100(4) Uani 0.977(10) 1 d D . P . .
C9 C 0.3164(5) 0.4015(9) 0.4022(6) 0.050(4) Uani 1 1 d . . . . .
H9 H 0.333575 0.433828 0.428319 0.061 Uiso 1 1 calc R U . . .
C68 C 0.2981(5) 0.2498(7) 0.4852(6) 0.051(4) Uani 1 1 d . . . . .
H68 H 0.280914 0.272670 0.453612 0.061 Uiso 1 1 calc R U . . .
C31 C 0.4213(4) 0.4217(9) 0.4872(5) 0.050(4) Uani 1 1 d . . . . .
C33 C 0.3932(4) 0.3963(8) 0.5481(5) 0.051(4) Uani 1 1 d . . . . .
H33 H 0.379807 0.363758 0.562783 0.061 Uiso 1 1 calc R U . . .
C34 C 0.4061(4) 0.4650(8) 0.5709(5) 0.049(4) Uani 1 1 d . . . . .
C50 C 0.2848(5) 0.6826(7) 0.5692(6) 0.051(4) Uani 1 1 d . . . . .
H50 H 0.262310 0.656562 0.574599 0.061 Uiso 1 1 calc R U . . .
C43 C 0.3909(5) 0.5470(10) 0.7586(6) 0.054(4) Uani 1 1 d . . . . .
C13 C 0.2692(5) 0.5035(9) 0.3534(5) 0.054(4) Uani 1 1 d . . . . .
C7 C 0.3038(5) 0.2833(9) 0.3685(7) 0.061(4) Uani 1 1 d . . . . .
C19 C 0.2334(5) 0.7231(8) 0.3210(6) 0.057(4) Uani 1 1 d . U . . .
C10 C 0.2793(5) 0.4274(8) 0.3594(6) 0.052(4) Uani 1 1 d . . . . .
C38 C 0.3775(4) 0.5453(7) 0.6247(5) 0.047(4) Uani 1 1 d . . . . .
H38 H 0.364885 0.576100 0.596131 0.056 Uiso 1 1 calc R U . . .
C65 C 0.4185(5) 0.2060(8) 0.5577(7) 0.067(4) Uani 1 1 d . U . . .
C37 C 0.4006(5) 0.4811(8) 0.6207(5) 0.049(4) Uani 1 1 d . . . . .
C14 C 0.2251(5) 0.5344(10) 0.3403(5) 0.054(4) Uani 1 1 d . . . . .
H14 H 0.201331 0.502754 0.336697 0.065 Uiso 1 1 calc R U . . .
O3A O 0.1590(4) 0.2659(7) 0.2229(5) 0.121(5) Uani 0.977(10) 1 d D . P . .
C40 C 0.3948(5) 0.5188(9) 0.7126(6) 0.061(4) Uani 1 1 d . . . . .
C69 C 0.2745(5) 0.2181(8) 0.5112(6) 0.061(4) Uani 1 1 d . . . . .
C66 C 0.3684(5) 0.2085(9) 0.5460(7) 0.063(4) Uani 1 1 d . . . . .
F6A F 0.1027(5) 0.2812(8) 0.3127(5) 0.160(5) Uani 0.977(10) 1 d D . P . .
C54 C 0.3600(5) 0.7243(9) 0.6012(6) 0.067(5) Uani 1 1 d . . . . .
C30 C 0.4330(6) 0.3905(9) 0.4463(7) 0.079(2) Uani 1 1 d . U . . .
C35 C 0.4246(5) 0.5123(8) 0.5479(6) 0.058(4) Uani 1 1 d . . . . .
H35 H 0.432167 0.558855 0.561146 0.070 Uiso 1 1 calc R U . . .
C17 C 0.2931(5) 0.6267(10) 0.3500(6) 0.067(4) Uani 1 1 d . . . . .
H17 H 0.316158 0.659847 0.354085 0.080 Uiso 1 1 calc R U . . .
C51 C 0.2732(5) 0.7144(9) 0.5194(6) 0.065(4) Uani 1 1 d . . . . .
C48 C 0.4091(6) 0.5118(10) 0.8065(7) 0.090(6) Uani 1 1 d . . . . .
H48 H 0.423348 0.467216 0.809549 0.108 Uiso 1 1 calc R U . . .
C57 C 0.4399(5) 0.7047(9) 0.7353(7) 0.073(5) Uani 1 1 d . . . . .
H57 H 0.440384 0.681605 0.764913 0.088 Uiso 1 1 calc R U . . .
C6 C 0.3221(5) 0.2080(9) 0.3785(6) 0.065(4) Uani 1 1 d . . . . .
C36 C 0.4318(5) 0.4921(9) 0.5060(6) 0.065(4) Uani 1 1 d . . . . .
H36 H 0.443752 0.524706 0.489677 0.078 Uiso 1 1 calc R U . . .
C42 C 0.4200(6) 0.4366(9) 0.6633(7) 0.074(5) Uani 1 1 d . . . . .
H42 H 0.434711 0.394159 0.661300 0.089 Uiso 1 1 calc R U . . .
C61 C 0.4741(5) 0.2257(9) 0.5302(7) 0.076(4) Uani 1 1 d . U . . .
H61 H 0.482800 0.246146 0.505438 0.091 Uiso 1 1 calc R U . . .
O4A O 0.1508(4) 0.3748(6) 0.2609(6) 0.134(5) Uani 0.977(10) 1 d D . P . .
C18 C 0.3033(5) 0.5552(10) 0.3590(6) 0.069(5) Uani 1 1 d . . . . .
H18 H 0.333454 0.540063 0.369037 0.082 Uiso 1 1 calc R U . . .
C45 C 0.3651(5) 0.6380(9) 0.7940(6) 0.060(4) Uani 1 1 d . . . . .
H45 H 0.349050 0.681135 0.789632 0.071 Uiso 1 1 calc R U . . .
C55 C 0.4021(6) 0.7297(9) 0.6475(8) 0.071(5) Uani 1 1 d . . . . .
C12 C 0.2668(6) 0.3051(9) 0.3254(7) 0.065(4) Uani 1 1 d . . . . .
H12 H 0.249716 0.272038 0.299706 0.078 Uiso 1 1 calc R U . . .
C11 C 0.2551(5) 0.3775(11) 0.3204(6) 0.069(5) Uani 1 1 d . . . . .
H11 H 0.230438 0.393236 0.290361 0.083 Uiso 1 1 calc R U . . .
C70 C 0.3008(6) 0.1841(9) 0.5585(7) 0.075(5) Uani 1 1 d . . . . .
H70 H 0.286834 0.164723 0.578732 0.090 Uiso 1 1 calc R U . . .
C21 C 0.1678(6) 0.7968(9) 0.2851(7) 0.078(4) Uani 1 1 d . U . . .
H21 H 0.136335 0.802414 0.274547 0.094 Uiso 1 1 calc R U . . .
C46 C 0.3828(6) 0.6085(11) 0.8402(8) 0.080(5) Uani 1 1 d . . . . .
H46 H 0.379792 0.632338 0.867822 0.096 Uiso 1 1 calc R U . . .
C41 C 0.4171(5) 0.4557(9) 0.7085(7) 0.071(5) Uani 1 1 d . . . . .
H41 H 0.430396 0.426045 0.737693 0.085 Uiso 1 1 calc R U . . .
C24 C 0.2595(6) 0.7786(9) 0.3154(6) 0.074(4) Uani 1 1 d . U . . .
H24 H 0.290669 0.771911 0.324101 0.088 Uiso 1 1 calc R U . . .
C71 C 0.3479(6) 0.1794(9) 0.5751(8) 0.085(5) Uani 1 1 d . . . . .
H71 H 0.365603 0.156047 0.606349 0.102 Uiso 1 1 calc R U . . .
C2 C 0.3773(6) 0.1317(8) 0.4316(7) 0.086(5) Uani 1 1 d . . . . .
H2 H 0.405026 0.124561 0.460449 0.104 Uiso 1 1 calc R U . . .
C58 C 0.4786(6) 0.7400(11) 0.7390(8) 0.089(6) Uani 1 1 d . . . . .
H58 H 0.504036 0.743451 0.770951 0.106 Uiso 1 1 calc R U . . .
C47 C 0.4059(7) 0.5429(11) 0.8500(7) 0.091(6) Uani 1 1 d . . . . .
H47 H 0.418249 0.521510 0.882913 0.110 Uiso 1 1 calc R U . . .
C26 C 0.4311(6) 0.2894(9) 0.3962(6) 0.080(2) Uani 1 1 d . U . . .
H26 H 0.423805 0.240872 0.388777 0.096 Uiso 1 1 calc R U . . .
C59 C 0.4795(6) 0.7706(10) 0.6942(9) 0.083(5) Uani 1 1 d . . . . .
H59 H 0.505699 0.793033 0.694820 0.099 Uiso 1 1 calc R U . . .
C23 C 0.2390(6) 0.8445(9) 0.2966(7) 0.083(5) Uani 1 1 d . U . . .
H23 H 0.256996 0.883371 0.295503 0.100 Uiso 1 1 calc R U . . .
C60 C 0.4415(7) 0.7664(10) 0.6506(8) 0.091(6) Uani 1 1 d . . . . .
H60 H 0.440874 0.788844 0.620715 0.109 Uiso 1 1 calc R U . . .
C29 C 0.4539(5) 0.4294(9) 0.4206(6) 0.081(2) Uani 1 1 d . U . . .
H29 H 0.460369 0.478140 0.427763 0.097 Uiso 1 1 calc R U . . .
C22 C 0.1920(6) 0.8533(9) 0.2794(7) 0.086(5) Uani 1 1 d . U . . .
H22 H 0.177648 0.896449 0.264562 0.103 Uiso 1 1 calc R U . . .
C53 C 0.3514(7) 0.7531(13) 0.5538(8) 0.127(9) Uani 1 1 d . . . . .
H53 H 0.374506 0.777941 0.548756 0.152 Uiso 1 1 calc R U . . .
C64 C 0.4483(6) 0.1671(9) 0.6009(7) 0.090(4) Uani 1 1 d . U . . .
H64 H 0.438376 0.147630 0.624991 0.108 Uiso 1 1 calc R U . . .
C63 C 0.4940(7) 0.1584(10) 0.6069(8) 0.103(5) Uani 1 1 d . U . . .
H63 H 0.515481 0.132702 0.634721 0.124 Uiso 1 1 calc R U . . .
C5 C 0.2999(7) 0.1499(10) 0.3479(8) 0.108(6) Uani 1 1 d . . . . .
H5 H 0.272236 0.158807 0.319236 0.130 Uiso 1 1 calc R U . . .
C28 C 0.4655(6) 0.3935(9) 0.3825(7) 0.083(2) Uani 1 1 d . U . . .
H28 H 0.481831 0.416560 0.366138 0.099 Uiso 1 1 calc R U . . .
C52 C 0.3102(7) 0.7462(12) 0.5144(8) 0.115(8) Uani 1 1 d . . . . .
H52 H 0.306124 0.763627 0.481655 0.138 Uiso 1 1 calc R U . . .
C62 C 0.5050(6) 0.1897(10) 0.5693(8) 0.095(4) Uani 1 1 d . U . . .
H62 H 0.534682 0.185481 0.571512 0.114 Uiso 1 1 calc R U . . .
C27 C 0.4514(6) 0.3238(9) 0.3715(7) 0.082(2) Uani 1 1 d . U . . .
H27 H 0.456462 0.299892 0.345276 0.099 Uiso 1 1 calc R U . . .
C3 C 0.3564(7) 0.0730(10) 0.4023(8) 0.107(6) Uani 1 1 d . . . . .
H3 H 0.369285 0.027410 0.412428 0.128 Uiso 1 1 calc R U . . .
C5A C 0.1295(5) 0.2635(9) 0.2888(7) 0.166(8) Uani 0.977(10) 1 d D . P . .
C4 C 0.3151(8) 0.0808(12) 0.3562(10) 0.132(8) Uani 1 1 d . . . . .
H4 H 0.300152 0.042587 0.334160 0.158 Uiso 1 1 calc R U . . .
F8A F 0.1132(9) 0.1964(8) 0.2801(10) 0.290(11) Uani 0.977(10) 1 d D . P . .
F7A F 0.1698(6) 0.2442(18) 0.3261(8) 0.356(15) Uani 0.977(10) 1 d D . P . .
C37A C 0.5104(9) 0.1046(14) 0.4379(9) 0.35(2) Uiso 1 1 d D U . . .
F40A F 0.4832(9) 0.0653(17) 0.4544(11) 0.353(14) Uiso 1 1 d D U . . .
F38A F 0.5052(8) 0.0805(13) 0.3898(8) 0.280(10) Uiso 1 1 d D U . . .
F39A F 0.5168(14) 0.1760(14) 0.4471(17) 0.64(4) Uiso 1 1 d D U . . .
S33A S 0.5667(8) 0.0639(13) 0.4781(8) 0.488(14) Uiso 1 1 d D U . . .
O36A O 0.5713(8) 0.0769(13) 0.5316(8) 0.255(11) Uiso 1 1 d D U . . .
O34A O 0.5538(13) -0.0101(14) 0.4567(14) 0.44(2) Uiso 1 1 d D U . . .
O35A O 0.5972(9) 0.1070(18) 0.4626(12) 0.356(17) Uiso 1 1 d D U . . .
C29A C 0.4461(6) -0.0359(8) 0.7086(8) 0.232(13) Uani 0.523(10) 1 d DG U P . .
F32A F 0.4282(9) -0.0468(13) 0.6572(8) 0.318(19) Uani 0.523(10) 1 d DG U P . .
F31A F 0.4134(7) -0.0502(11) 0.7249(12) 0.303(18) Uani 0.523(10) 1 d DG U P . .
F30A F 0.4797(8) -0.0830(7) 0.7310(10) 0.216(13) Uani 0.523(10) 1 d DG U P . .
S25A S 0.4666(5) 0.0566(7) 0.7247(6) 0.185(7) Uani 0.523(10) 1 d DG U P . .
O27A O 0.5021(6) 0.0627(9) 0.7061(9) 0.172(12) Uani 0.523(10) 1 d DG U P . .
O28A O 0.4261(6) 0.0988(10) 0.6962(9) 0.259(18) Uani 0.523(10) 1 d DG U P . .
O26A O 0.4825(8) 0.0590(10) 0.7808(6) 0.206(13) Uani 0.523(10) 1 d DG U P . .
C21A C 0.5355(2) 0.3780(4) 0.6576(3) 0.161(6) Uani 1 1 d DG U . . .
F24A F 0.5589(4) 0.3700(7) 0.7089(3) 0.260(7) Uani 1 1 d DG U . . .
F23A F 0.5033(3) 0.3272(5) 0.6414(4) 0.155(4) Uani 1 1 d DG U . . .
F22A F 0.5146(3) 0.4415(4) 0.6487(4) 0.146(4) Uani 1 1 d DG U . . .
S17A S 0.5733(2) 0.3704(4) 0.6239(4) 0.214(4) Uani 1 1 d DG U . . .
O18A O 0.6048(3) 0.4297(5) 0.6442(6) 0.209(9) Uani 1 1 d DG U . . .
O19A O 0.5933(3) 0.3000(4) 0.6391(5) 0.198(8) Uani 1 1 d DG U . . .
O20A O 0.5422(4) 0.3770(6) 0.5695(3) 0.234(9) Uani 1 1 d DG U . . .
C13A C 0.2335(5) 0.4296(7) 0.4713(5) 0.129(7) Uani 0.5 1 d DG U P A -1
F14A F 0.2656(7) 0.3827(7) 0.4734(8) 0.219(11) Uani 0.5 1 d DG U P A -1
F16A F 0.2080(6) 0.4437(10) 0.4212(5) 0.189(11) Uani 0.5 1 d DG U P A -1
F15A F 0.2068(6) 0.3982(9) 0.4908(7) 0.153(9) Uani 0.5 1 d DG U P A -1
S9A S 0.2591(5) 0.5121(6) 0.5069(5) 0.191(6) Uani 0.5 1 d DG U P A -1
O10A O 0.2840(6) 0.4882(11) 0.5600(5) 0.185(13) Uani 0.5 1 d DG U P A -1
O11A O 0.2872(6) 0.5366(9) 0.4813(7) 0.122(9) Uani 0.5 1 d DG U P A -1
O12A O 0.2197(7) 0.5568(8) 0.4984(8) 0.210(16) Uani 0.5 1 d DG U P A -1
N2 N 0.2751(7) 0.4762(10) 0.2304(7) 0.170(8) Uiso 1 1 d DG U . . .
C32 C 0.3108(6) 0.4525(7) 0.2529(6) 0.119(7) Uiso 1 1 d DG U . . .
C8 C 0.3561(7) 0.4216(12) 0.2823(9) 0.160(10) Uiso 1 1 d DG U . . .
H8A H 0.374714 0.428663 0.263213 0.240 Uiso 1 1 d R U . . .
H8B H 0.370300 0.444894 0.315737 0.240 Uiso 1 1 d R U . . .
H8C H 0.353202 0.370865 0.287216 0.240 Uiso 1 1 d 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
Fe2 N49 2.004(11) . ?
Fe2 N39 1.970(10) . ?
Fe2 N15 1.982(11) 2_556 ?
Fe2 N20 1.971(11) 2_556 ?
Fe2 N44 1.970(12) . ?
Fe2 N56 1.976(11) . ?
Fe1 N32 1.971(11) . ?
Fe1 N8 1.979(12) . ?
Fe1 N67 1.955(12) . ?
Fe1 N1 1.956(11) . ?
Fe1 N60 1.971(12) . ?
Fe1 N25 1.982(13) . ?
S1A O2A 1.407(7) . ?
S1A O3A 1.408(7) . ?
S1A O4A 1.408(7) . ?
S1A C5A 1.61(2) . ?
N32 C31 1.319(17) . ?
N32 C33 1.343(15) . ?
N49 C50 1.326(16) . ?
N49 C54 1.367(16) . ?
N39 C38 1.325(16) . ?
N39 C40 1.377(17) . ?
N15 C16 1.375(16) . ?
N15 C14 1.290(16) . ?
N20 C19 1.374(17) . ?
N20 C21 1.351(18) . ?
N8 C9 1.353(16) . ?
N8 C7 1.386(17) . ?
N67 C68 1.358(16) . ?
N67 C66 1.380(18) . ?
N44 C43 1.313(17) . ?
N44 C45 1.338(17) . ?
N56 C57 1.326(18) . ?
N56 C55 1.348(18) . ?
N1 C6 1.331(17) . ?
N1 C2 1.351(18) . ?
N60 C65 1.265(18) . ?
N60 C61 1.350(18) . ?
N25 C30 1.320(19) . ?
N25 C26 1.357(18) . ?
C16 C19 1.436(19) . ?
C16 C17 1.382(19) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(18) . ?
C68 H68 0.9300 . ?
C68 C69 1.381(19) . ?
C31 C30 1.46(2) . ?
C31 C36 1.39(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.408(19) . ?
C34 C37 1.508(19) . ?
C34 C35 1.361(18) . ?
C50 H50 0.9300 . ?
C50 C51 1.417(19) . ?
C43 C40 1.45(2) . ?
C43 C48 1.39(2) . ?
C13 C10 1.440(19) . ?
C13 C14 1.423(19) . ?
C13 C18 1.41(2) . ?
C7 C6 1.49(2) . ?
C7 C12 1.36(2) . ?
C19 C24 1.38(2) . ?
C10 C11 1.40(2) . ?
C38 H38 0.9300 . ?
C38 C37 1.430(18) . ?
C65 C66 1.50(2) . ?
C65 C64 1.39(2) . ?
C37 C42 1.372(19) . ?
C14 H14 0.9300 . ?
C40 C41 1.40(2) . ?
C69 C69 1.42(3) 2_556 ?
C69 C70 1.39(2) . ?
C66 C71 1.35(2) . ?
F6A C5A 1.331(10) . ?
C54 C55 1.43(2) . ?
C54 C53 1.35(2) . ?
C30 C29 1.37(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.342(18) . ?
C17 H17 0.9300 . ?
C17 C18 1.36(2) . ?
C51 C51 1.43(3) 2_556 ?
C51 C52 1.38(2) . ?
C48 H48 0.9300 . ?
C48 C47 1.39(2) . ?
C57 H57 0.9300 . ?
C57 C58 1.37(2) . ?
C6 C5 1.38(2) . ?
C36 H36 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.357(19) . ?
C61 H61 0.9300 . ?
C61 C62 1.31(2) . ?
C18 H18 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.30(2) . ?
C55 C60 1.40(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.38(2) . ?
C11 H11 0.9300 . ?
C70 H70 0.9300 . ?
C70 C71 1.38(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.35(2) . ?
C46 H46 0.9300 . ?
C46 C47 1.39(2) . ?
C41 H41 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.38(2) . ?
C71 H71 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.36(2) . ?
C58 H58 0.9300 . ?
C58 C59 1.39(2) . ?
C47 H47 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.29(2) . ?
C59 H59 0.9300 . ?
C59 C60 1.32(2) . ?
C23 H23 0.9300 . ?
C23 C22 1.39(2) . ?
C60 H60 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.43(2) . ?
C22 H22 0.9300 . ?
C53 H53 0.9300 . ?
C53 C52 1.33(2) . ?
C64 H64 0.9300 . ?
C64 C63 1.41(2) . ?
C63 H63 0.9300 . ?
C63 C62 1.37(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.36(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.36(2) . ?
C52 H52 0.9300 . ?
C62 H62 0.9300 . ?
C27 H27 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.42(3) . ?
C5A F8A 1.331(10) . ?
C5A F7A 1.331(10) . ?
C4 H4 0.9300 . ?
C37A F40A 1.356(14) . ?
C37A F38A 1.364(14) . ?
C37A F39A 1.346(14) . ?
C37A S33A 1.844(19) . ?
S33A O36A 1.468(14) . ?
S33A O34A 1.483(15) . ?
S33A O35A 1.461(14) . ?
C29A F32A 1.3286 . ?
C29A F31A 1.3303 . ?
C29A F30A 1.3247 . ?
C29A S25A 1.8233 . ?
S25A O27A 1.4371 . ?
S25A O28A 1.4382 . ?
S25A O26A 1.4421 . ?
C21A F24A 1.3280 . ?
C21A F23A 1.3283 . ?
C21A F22A 1.3251 . ?
C21A S17A 1.8253 . ?
S17A O18A 1.4383 . ?
S17A O19A 1.4378 . ?
S17A O20A 1.4419 . ?
C13A F14A 1.3277 . ?
C13A F16A 1.3286 . ?
C13A F15A 1.3258 . ?
C13A S9A 1.8234 . ?
S9A O10A 1.4382 . ?
S9A O11A 1.4382 . ?
S9A O12A 1.4427 . ?
N2 C32 1.1378 . ?
C32 C8 1.4554 . ?
C8 H8A 0.9602 . ?
C8 H8B 0.9597 . ?
C8 H8C 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
N39 Fe2 N49 94.6(5) . . ?
N39 Fe2 N15 94.9(5) . 2_556 ?
N39 Fe2 N56 87.9(4) . . ?
N15 Fe2 N49 95.4(5) 2_556 . ?
N20 Fe2 N49 87.5(4) 2_556 . ?
N20 Fe2 N39 176.1(5) 2_556 . ?
N20 Fe2 N15 81.6(5) 2_556 2_556 ?
N20 Fe2 N56 95.7(5) 2_556 . ?
N44 Fe2 N49 174.4(5) . . ?
N44 Fe2 N39 81.4(5) . . ?
N44 Fe2 N15 88.8(4) . 2_556 ?
N44 Fe2 N20 96.8(5) . 2_556 ?
N44 Fe2 N56 94.9(5) . . ?
N56 Fe2 N49 81.0(5) . . ?
N56 Fe2 N15 175.7(5) . 2_556 ?
N32 Fe1 N8 93.0(5) . . ?
N32 Fe1 N25 82.2(5) . . ?
N8 Fe1 N25 86.8(5) . . ?
N67 Fe1 N32 95.8(4) . . ?
N67 Fe1 N8 95.0(5) . . ?
N67 Fe1 N1 86.8(4) . . ?
N67 Fe1 N60 81.6(5) . . ?
N67 Fe1 N25 177.4(5) . . ?
N1 Fe1 N32 175.3(5) . . ?
N1 Fe1 N8 82.8(5) . . ?
N1 Fe1 N60 94.7(5) . . ?
N1 Fe1 N25 95.4(5) . . ?
N60 Fe1 N32 89.6(4) . . ?
N60 Fe1 N8 175.9(5) . . ?
N60 Fe1 N25 96.7(5) . . ?
O2A S1A O3A 119.7(8) . . ?
O2A S1A O4A 110.6(8) . . ?
O2A S1A C5A 101.8(8) . . ?
O3A S1A C5A 104.9(8) . . ?
O4A S1A O3A 112.9(8) . . ?
O4A S1A C5A 105.1(10) . . ?
C31 N32 Fe1 113.9(9) . . ?
C31 N32 C33 118.3(12) . . ?
C33 N32 Fe1 127.8(10) . . ?
C50 N49 Fe2 126.7(10) . . ?
C50 N49 C54 119.2(13) . . ?
C54 N49 Fe2 114.1(9) . . ?
C38 N39 Fe2 125.5(10) . . ?
C38 N39 C40 120.3(12) . . ?
C40 N39 Fe2 114.0(10) . . ?
C16 N15 Fe2 113.2(9) . 2_556 ?
C14 N15 Fe2 128.2(9) . 2_556 ?
C14 N15 C16 118.6(12) . . ?
C19 N20 Fe2 114.4(10) . 2_556 ?
C21 N20 Fe2 126.3(10) . 2_556 ?
C21 N20 C19 119.2(12) . . ?
C9 N8 Fe1 128.2(10) . . ?
C9 N8 C7 118.4(12) . . ?
C7 N8 Fe1 113.4(11) . . ?
C68 N67 Fe1 128.5(10) . . ?
C68 N67 C66 115.7(12) . . ?
C66 N67 Fe1 114.7(10) . . ?
C43 N44 Fe2 115.2(10) . . ?
C43 N44 C45 118.5(13) . . ?
C45 N44 Fe2 126.3(12) . . ?
C57 N56 Fe2 126.7(11) . . ?
C57 N56 C55 118.5(13) . . ?
C55 N56 Fe2 114.3(10) . . ?
C6 N1 Fe1 115.2(10) . . ?
C6 N1 C2 115.6(13) . . ?
C2 N1 Fe1 128.7(11) . . ?
C65 N60 Fe1 115.8(10) . . ?
C65 N60 C61 117.9(14) . . ?
C61 N60 Fe1 126.2(11) . . ?
C30 N25 Fe1 111.7(10) . . ?
C30 N25 C26 121.0(14) . . ?
C26 N25 Fe1 127.1(11) . . ?
N15 C16 C19 115.6(12) . . ?
C17 C16 N15 120.2(14) . . ?
C17 C16 C19 124.2(14) . . ?
N8 C9 H9 118.5 . . ?
N8 C9 C10 123.0(13) . . ?
C10 C9 H9 118.5 . . ?
N67 C68 H68 117.5 . . ?
N67 C68 C69 125.0(14) . . ?
C69 C68 H68 117.5 . . ?
N32 C31 C30 113.7(14) . . ?
N32 C31 C36 121.9(12) . . ?
C36 C31 C30 124.3(15) . . ?
N32 C33 H33 119.1 . . ?
N32 C33 C34 121.8(12) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C37 118.4(13) . . ?
C35 C34 C33 117.9(13) . . ?
C35 C34 C37 123.6(13) . . ?
N49 C50 H50 118.1 . . ?
N49 C50 C51 123.8(13) . . ?
C51 C50 H50 118.1 . . ?
N44 C43 C40 115.9(14) . . ?
N44 C43 C48 121.4(14) . . ?
C48 C43 C40 122.7(17) . . ?
C14 C13 C10 125.1(14) . . ?
C18 C13 C10 121.7(14) . . ?
C18 C13 C14 113.2(14) . . ?
N8 C7 C6 113.2(14) . . ?
C12 C7 N8 121.7(14) . . ?
C12 C7 C6 125.1(15) . . ?
N20 C19 C16 113.6(12) . . ?
N20 C19 C24 119.8(14) . . ?
C24 C19 C16 125.9(14) . . ?
C9 C10 C13 120.9(14) . . ?
C9 C10 C11 116.8(14) . . ?
C11 C10 C13 122.1(15) . . ?
N39 C38 H38 119.6 . . ?
N39 C38 C37 120.7(12) . . ?
C37 C38 H38 119.6 . . ?
N60 C65 C66 116.4(15) . . ?
N60 C65 C64 124.0(15) . . ?
C64 C65 C66 119.4(16) . . ?
C38 C37 C34 120.1(13) . . ?
C42 C37 C34 120.4(13) . . ?
C42 C37 C38 119.4(13) . . ?
N15 C14 C13 126.2(13) . . ?
N15 C14 H14 116.9 . . ?
C13 C14 H14 116.9 . . ?
N39 C40 C43 113.5(14) . . ?
N39 C40 C41 118.9(14) . . ?
C41 C40 C43 127.6(16) . . ?
C68 C69 C69 120.5(17) . 2_556 ?
C68 C69 C70 116.6(13) . . ?
C70 C69 C69 122.9(17) . 2_556 ?
N67 C66 C65 111.1(14) . . ?
C71 C66 N67 122.1(14) . . ?
C71 C66 C65 126.7(17) . . ?
N49 C54 C55 113.9(13) . . ?
C53 C54 N49 119.5(14) . . ?
C53 C54 C55 126.5(15) . . ?
N25 C30 C31 117.2(15) . . ?
N25 C30 C29 119.8(15) . . ?
C29 C30 C31 123.0(16) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(14) . . ?
C36 C35 H35 119.9 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(14) . . ?
C18 C17 H17 120.1 . . ?
C50 C51 C51 121.2(17) . 2_556 ?
C52 C51 C50 113.1(14) . . ?
C52 C51 C51 125.7(18) . 2_556 ?
C43 C48 H48 119.9 . . ?
C43 C48 C47 120.2(17) . . ?
C47 C48 H48 119.9 . . ?
N56 C57 H57 118.3 . . ?
N56 C57 C58 123.4(16) . . ?
C58 C57 H57 118.3 . . ?
N1 C6 C7 115.0(13) . . ?
N1 C6 C5 121.5(16) . . ?
C5 C6 C7 123.4(16) . . ?
C31 C36 H36 120.3 . . ?
C35 C36 C31 119.3(14) . . ?
C35 C36 H36 120.3 . . ?
C37 C42 H42 120.7 . . ?
C41 C42 C37 118.5(14) . . ?
C41 C42 H42 120.7 . . ?
N60 C61 H61 118.4 . . ?
C62 C61 N60 123.3(17) . . ?
C62 C61 H61 118.4 . . ?
C13 C18 H18 119.2 . . ?
C17 C18 C13 121.7(14) . . ?
C17 C18 H18 119.2 . . ?
N44 C45 H45 118.7 . . ?
C46 C45 N44 122.7(16) . . ?
C46 C45 H45 118.7 . . ?
N56 C55 C54 116.3(13) . . ?
N56 C55 C60 118.6(16) . . ?
C60 C55 C54 124.9(17) . . ?
C7 C12 H12 120.7 . . ?
C7 C12 C11 118.6(15) . . ?
C11 C12 H12 120.7 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.5(14) . . ?
C12 C11 H11 119.3 . . ?
C69 C70 H70 120.2 . . ?
C71 C70 C69 119.7(15) . . ?
C71 C70 H70 120.2 . . ?
N20 C21 H21 118.3 . . ?
C22 C21 N20 123.4(16) . . ?
C22 C21 H21 118.3 . . ?
C45 C46 H46 118.7 . . ?
C45 C46 C47 122.6(16) . . ?
C47 C46 H46 118.7 . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 121.9(15) . . ?
C42 C41 H41 119.0 . . ?
C19 C24 H24 120.4 . . ?
C19 C24 C23 119.2(15) . . ?
C23 C24 H24 120.4 . . ?
C66 C71 C70 120.2(17) . . ?
C66 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
N1 C2 H2 117.7 . . ?
N1 C2 C3 124.7(18) . . ?
C3 C2 H2 117.7 . . ?
C57 C58 H58 120.6 . . ?
C57 C58 C59 118.9(16) . . ?
C59 C58 H58 120.6 . . ?
C48 C47 H47 122.7 . . ?
C46 C47 C48 114.6(16) . . ?
C46 C47 H47 122.7 . . ?
N25 C26 H26 119.5 . . ?
C27 C26 N25 121.0(16) . . ?
C27 C26 H26 119.5 . . ?
C58 C59 H59 121.4 . . ?
C60 C59 C58 117.3(16) . . ?
C60 C59 H59 121.4 . . ?
C24 C23 H23 119.6 . . ?
C24 C23 C22 120.8(15) . . ?
C22 C23 H23 119.6 . . ?
C55 C60 H60 118.5 . . ?
C59 C60 C55 123.0(17) . . ?
C59 C60 H60 118.5 . . ?
C30 C29 H29 120.5 . . ?
C30 C29 C28 118.9(16) . . ?
C28 C29 H29 120.5 . . ?
C21 C22 C23 117.4(16) . . ?
C21 C22 H22 121.3 . . ?
C23 C22 H22 121.3 . . ?
C54 C53 H53 119.7 . . ?
C52 C53 C54 120.6(16) . . ?
C52 C53 H53 119.7 . . ?
C65 C64 H64 121.2 . . ?
C65 C64 C63 117.6(18) . . ?
C63 C64 H64 121.2 . . ?
C64 C63 H63 121.8 . . ?
C62 C63 C64 116.4(19) . . ?
C62 C63 H63 121.8 . . ?
C6 C5 H5 117.5 . . ?
C4 C5 C6 125(2) . . ?
C4 C5 H5 117.5 . . ?
C29 C28 H28 121.8 . . ?
C27 C28 C29 116.4(16) . . ?
C27 C28 H28 121.8 . . ?
C51 C52 H52 118.3 . . ?
C53 C52 C51 123.4(16) . . ?
C53 C52 H52 118.3 . . ?
C61 C62 C63 120.9(19) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
C26 C27 C28 122.7(17) . . ?
C26 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(19) . . ?
C4 C3 H3 119.8 . . ?
F6A C5A S1A 123.9(12) . . ?
F8A C5A S1A 117.7(14) . . ?
F8A C5A F6A 92.1(14) . . ?
F8A C5A F7A 94(2) . . ?
F7A C5A S1A 116.3(12) . . ?
F7A C5A F6A 106.6(17) . . ?
C5 C4 C3 112.6(19) . . ?
C5 C4 H4 123.7 . . ?
C3 C4 H4 123.7 . . ?
F40A C37A F38A 109.3(18) . . ?
F40A C37A S33A 100.0(17) . . ?
F38A C37A S33A 99.2(16) . . ?
F39A C37A F40A 122(2) . . ?
F39A C37A F38A 117(2) . . ?
F39A C37A S33A 104.6(15) . . ?
O36A S33A C37A 102.6(15) . . ?
O36A S33A O34A 117.4(18) . . ?
O34A S33A C37A 95.3(15) . . ?
O35A S33A C37A 101.4(16) . . ?
O35A S33A O36A 114.8(17) . . ?
O35A S33A O34A 119.4(19) . . ?
F32A C29A F31A 107.4 . . ?
F32A C29A S25A 111.1 . . ?
F31A C29A S25A 110.8 . . ?
F30A C29A F32A 108.4 . . ?
F30A C29A F31A 107.7 . . ?
F30A C29A S25A 111.3 . . ?
O27A S25A C29A 104.0 . . ?
O27A S25A O28A 115.0 . . ?
O27A S25A O26A 114.8 . . ?
O28A S25A C29A 102.9 . . ?
O28A S25A O26A 114.7 . . ?
O26A S25A C29A 103.1 . . ?
F24A C21A F23A 107.5 . . ?
F24A C21A S17A 111.0 . . ?
F23A C21A S17A 110.7 . . ?
F22A C21A F24A 108.4 . . ?
F22A C21A F23A 107.8 . . ?
F22A C21A S17A 111.2 . . ?
O18A S17A C21A 103.9 . . ?
O18A S17A O20A 114.8 . . ?
O19A S17A C21A 102.9 . . ?
O19A S17A O18A 115.0 . . ?
O19A S17A O20A 114.8 . . ?
O20A S17A C21A 103.1 . . ?
F14A C13A F16A 107.5 . . ?
F14A C13A S9A 111.1 . . ?
F16A C13A S9A 110.8 . . ?
F15A C13A F14A 108.3 . . ?
F15A C13A F16A 107.8 . . ?
F15A C13A S9A 111.1 . . ?
O10A S9A C13A 104.0 . . ?
O10A S9A O12A 114.7 . . ?
O11A S9A C13A 102.8 . . ?
O11A S9A O10A 115.0 . . ?
O11A S9A O12A 114.8 . . ?
O12A S9A C13A 103.2 . . ?
N2 C32 C8 179.07(9) . . ?
C32 C8 H8A 109.5 . . ?
C32 C8 H8B 109.5 . . ?
C32 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
Fe2 N49 C50 C51 176.6(10) . . . . ?
Fe2 N49 C54 C55 -1.9(17) . . . . ?
Fe2 N49 C54 C53 -179.8(16) . . . . ?
Fe2 N39 C38 C37 177.9(9) . . . . ?
Fe2 N39 C40 C43 0.5(15) . . . . ?
Fe2 N39 C40 C41 -179.0(11) . . . . ?
Fe2 N15 C16 C19 -5.8(14) 2_556 . . . ?
Fe2 N15 C16 C17 172.7(10) 2_556 . . . ?
Fe2 N15 C14 C13 -176.1(10) 2_556 . . . ?
Fe2 N20 C19 C16 11.8(15) 2_556 . . . ?
Fe2 N20 C19 C24 -177.6(11) 2_556 . . . ?
Fe2 N20 C21 C22 176.1(13) 2_556 . . . ?
Fe2 N44 C43 C40 1.3(16) . . . . ?
Fe2 N44 C43 C48 -178.7(12) . . . . ?
Fe2 N44 C45 C46 -178.9(11) . . . . ?
Fe2 N56 C57 C58 177.2(12) . . . . ?
Fe2 N56 C55 C54 6.7(18) . . . . ?
Fe2 N56 C55 C60 -178.2(12) . . . . ?
Fe1 N32 C31 C30 -8.5(15) . . . . ?
Fe1 N32 C31 C36 171.8(10) . . . . ?
Fe1 N32 C33 C34 -176.6(9) . . . . ?
Fe1 N8 C9 C10 179.2(9) . . . . ?
Fe1 N8 C7 C6 -0.4(14) . . . . ?
Fe1 N8 C7 C12 -179.7(11) . . . . ?
Fe1 N67 C68 C69 174.2(10) . . . . ?
Fe1 N67 C66 C65 4.8(14) . . . . ?
Fe1 N67 C66 C71 -179.4(12) . . . . ?
Fe1 N1 C6 C7 6.3(16) . . . . ?
Fe1 N1 C6 C5 -169.9(13) . . . . ?
Fe1 N1 C2 C3 168.7(14) . . . . ?
Fe1 N60 C65 C66 5.8(17) . . . . ?
Fe1 N60 C65 C64 179.1(12) . . . . ?
Fe1 N60 C61 C62 -178.4(13) . . . . ?
Fe1 N25 C30 C31 7.4(19) . . . . ?
Fe1 N25 C30 C29 -169.4(13) . . . . ?
Fe1 N25 C26 C27 169.5(13) . . . . ?
N32 C31 C30 N25 1(2) . . . . ?
N32 C31 C30 C29 177.3(15) . . . . ?
N32 C31 C36 C35 8(2) . . . . ?
N32 C33 C34 C37 -175.9(11) . . . . ?
N32 C33 C34 C35 2(2) . . . . ?
N49 C50 C51 C51 -172.4(11) . . . 2_556 ?
N49 C50 C51 C52 5(2) . . . . ?
N49 C54 C55 N56 -3(2) . . . . ?
N49 C54 C55 C60 -177.9(15) . . . . ?
N49 C54 C53 C52 0(3) . . . . ?
N39 C38 C37 C34 -177.6(12) . . . . ?
N39 C38 C37 C42 -1(2) . . . . ?
N39 C40 C41 C42 2(2) . . . . ?
N15 C16 C19 N20 -3.9(17) . . . . ?
N15 C16 C19 C24 -173.8(14) . . . . ?
N15 C16 C17 C18 6(2) . . . . ?
N20 C19 C24 C23 4(2) . . . . ?
N20 C21 C22 C23 -2(3) . . . . ?
N8 C9 C10 C13 -175.9(12) . . . . ?
N8 C9 C10 C11 -1.6(19) . . . . ?
N8 C7 C6 N1 -3.9(18) . . . . ?
N8 C7 C6 C5 172.3(15) . . . . ?
N8 C7 C12 C11 2(2) . . . . ?
N67 C68 C69 C69 -177.1(12) . . . 2_556 ?
N67 C68 C69 C70 0(2) . . . . ?
N67 C66 C71 C70 7(2) . . . . ?
N44 C43 C40 N39 -1.2(18) . . . . ?
N44 C43 C40 C41 178.2(14) . . . . ?
N44 C43 C48 C47 -2(3) . . . . ?
N44 C45 C46 C47 -2(3) . . . . ?
N56 C57 C58 C59 -4(3) . . . . ?
N56 C55 C60 C59 5(3) . . . . ?
N1 C6 C5 C4 -3(3) . . . . ?
N1 C2 C3 C4 3(3) . . . . ?
N60 C65 C66 N67 -7.0(18) . . . . ?
N60 C65 C66 C71 177.4(16) . . . . ?
N60 C65 C64 C63 -1(3) . . . . ?
N60 C61 C62 C63 0(3) . . . . ?
N25 C30 C29 C28 -6(3) . . . . ?
N25 C26 C27 C28 4(3) . . . . ?
C16 N15 C14 C13 4(2) . . . . ?
C16 C19 C24 C23 173.1(15) . . . . ?
C16 C17 C18 C13 0(2) . . . . ?
O2A S1A C5A F6A -47.4(17) . . . . ?
O2A S1A C5A F8A 66.4(15) . . . . ?
O2A S1A C5A F7A 177(2) . . . . ?
C9 N8 C7 C6 177.8(11) . . . . ?
C9 N8 C7 C12 -1.6(19) . . . . ?
C9 C10 C11 C12 2(2) . . . . ?
C68 N67 C66 C65 173.7(11) . . . . ?
C68 N67 C66 C71 -11(2) . . . . ?
C68 C69 C70 C71 -4(2) . . . . ?
C31 N32 C33 C34 4.1(18) . . . . ?
C31 C30 C29 C28 177.7(15) . . . . ?
C33 N32 C31 C30 170.9(12) . . . . ?
C33 N32 C31 C36 -8.8(19) . . . . ?
C33 C34 C37 C38 -129.7(13) . . . . ?
C33 C34 C37 C42 54.1(19) . . . . ?
C33 C34 C35 C36 -3(2) . . . . ?
C34 C37 C42 C41 175.2(14) . . . . ?
C34 C35 C36 C31 -2(2) . . . . ?
C50 N49 C54 C55 176.5(12) . . . . ?
C50 N49 C54 C53 -1(2) . . . . ?
C50 C51 C52 C53 -7(3) . . . . ?
C43 N44 C45 C46 1(2) . . . . ?
C43 C40 C41 C42 -177.2(15) . . . . ?
C43 C48 C47 C46 2(3) . . . . ?
C13 C10 C11 C12 176.3(13) . . . . ?
C7 N8 C9 C10 1.4(18) . . . . ?
C7 C6 C5 C4 -179(2) . . . . ?
C7 C12 C11 C10 -2(2) . . . . ?
C19 N20 C21 C22 0(2) . . . . ?
C19 C16 C17 C18 -175.9(14) . . . . ?
C19 C24 C23 C22 -5(2) . . . . ?
C10 C13 C14 N15 -177.4(13) . . . . ?
C10 C13 C18 C17 175.6(14) . . . . ?
C38 N39 C40 C43 174.8(12) . . . . ?
C38 N39 C40 C41 -4.7(19) . . . . ?
C38 C37 C42 C41 -1(2) . . . . ?
C65 N60 C61 C62 -1(2) . . . . ?
C65 C66 C71 C70 -178.1(15) . . . . ?
C65 C64 C63 C62 0(3) . . . . ?
C37 C34 C35 C36 174.6(13) . . . . ?
C37 C42 C41 C40 1(2) . . . . ?
C14 N15 C16 C19 174.0(12) . . . . ?
C14 N15 C16 C17 -7.5(19) . . . . ?
C14 C13 C10 C9 -132.3(14) . . . . ?
C14 C13 C10 C11 54(2) . . . . ?
C14 C13 C18 C17 -3(2) . . . . ?
O3A S1A C5A F6A -172.8(15) . . . . ?
O3A S1A C5A F8A -59.0(15) . . . . ?
O3A S1A C5A F7A 51(2) . . . . ?
C40 N39 C38 C37 4.3(18) . . . . ?
C40 C43 C48 C47 177.5(16) . . . . ?
C69 C69 C70 C71 172.8(14) 2_556 . . . ?
C69 C70 C71 C66 1(3) . . . . ?
C66 N67 C68 C69 7.1(19) . . . . ?
C66 C65 C64 C63 172.1(15) . . . . ?
C54 N49 C50 C51 -1.5(19) . . . . ?
C54 C55 C60 C59 179.5(18) . . . . ?
C54 C53 C52 C51 5(4) . . . . ?
C30 N25 C26 C27 -4(3) . . . . ?
C30 C31 C36 C35 -171.9(14) . . . . ?
C30 C29 C28 C27 5(2) . . . . ?
C35 C34 C37 C38 52.9(19) . . . . ?
C35 C34 C37 C42 -123.3(17) . . . . ?
C17 C16 C19 N20 177.6(13) . . . . ?
C17 C16 C19 C24 8(2) . . . . ?
C51 C51 C52 C53 171(2) 2_556 . . . ?
C48 C43 C40 N39 178.9(14) . . . . ?
C48 C43 C40 C41 -2(3) . . . . ?
C57 N56 C55 C54 179.1(14) . . . . ?
C57 N56 C55 C60 -6(2) . . . . ?
C57 C58 C59 C60 3(3) . . . . ?
C6 N1 C2 C3 -3(2) . . . . ?
C6 C7 C12 C11 -177.2(13) . . . . ?
C6 C5 C4 C3 3(3) . . . . ?
C36 C31 C30 N25 -179.7(14) . . . . ?
C36 C31 C30 C29 -3(2) . . . . ?
C61 N60 C65 C66 -172.2(12) . . . . ?
C61 N60 C65 C64 1(2) . . . . ?
O4A S1A C5A F6A 67.9(16) . . . . ?
O4A S1A C5A F8A -178.3(14) . . . . ?
O4A S1A C5A F7A -68(2) . . . . ?
C18 C13 C10 C9 49.4(19) . . . . ?
C18 C13 C10 C11 -124.6(16) . . . . ?
C18 C13 C14 N15 1(2) . . . . ?
C45 N44 C43 C40 -179.0(12) . . . . ?
C45 N44 C43 C48 1(2) . . . . ?
C45 C46 C47 C48 1(3) . . . . ?
C55 N56 C57 C58 6(2) . . . . ?
C55 C54 C53 C52 -178(2) . . . . ?
C12 C7 C6 N1 175.5(14) . . . . ?
C12 C7 C6 C5 -8(2) . . . . ?
C21 N20 C19 C16 -171.7(13) . . . . ?
C21 N20 C19 C24 -1(2) . . . . ?
C24 C23 C22 C21 4(3) . . . . ?
C2 N1 C6 C7 179.3(13) . . . . ?
C2 N1 C6 C5 3(2) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C58 C59 C60 C55 -3(3) . . . . ?
C26 N25 C30 C31 -178.0(14) . . . . ?
C26 N25 C30 C29 5(2) . . . . ?
C29 C28 C27 C26 -4(3) . . . . ?
C53 C54 C55 N56 174.6(19) . . . . ?
C53 C54 C55 C60 0(3) . . . . ?
C64 C65 C66 N67 179.4(13) . . . . ?
C64 C65 C66 C71 4(2) . . . . ?
C64 C63 C62 C61 0(3) . . . . ?
F40A C37A S33A O36A -59(2) . . . . ?
F40A C37A S33A O34A 60(2) . . . . ?
F40A C37A S33A O35A -178(2) . . . . ?
F38A C37A S33A O36A -170.7(19) . . . . ?
F38A C37A S33A O34A -51(2) . . . . ?
F38A C37A S33A O35A 70(2) . . . . ?
F39A C37A S33A O36A 68(2) . . . . ?
F39A C37A S33A O34A -173(2) . . . . ?
F39A C37A S33A O35A -51(2) . . . . ?
F32A C29A S25A O27A -62.4 . . . . ?
F32A C29A S25A O28A 57.8 . . . . ?
F32A C29A S25A O26A 177.5 . . . . ?
F31A C29A S25A O27A 178.3 . . . . ?
F31A C29A S25A O28A -61.5 . . . . ?
F31A C29A S25A O26A 58.2 . . . . ?
F30A C29A S25A O27A 58.4 . . . . ?
F30A C29A S25A O28A 178.7 . . . . ?
F30A C29A S25A O26A -61.7 . . . . ?
F24A C21A S17A O18A -62.4 . . . . ?
F24A C21A S17A O19A 57.8 . . . . ?
F24A C21A S17A O20A 177.5 . . . . ?
F23A C21A S17A O18A 178.2 . . . . ?
F23A C21A S17A O19A -61.6 . . . . ?
F23A C21A S17A O20A 58.1 . . . . ?
F22A C21A S17A O18A 58.3 . . . . ?
F22A C21A S17A O19A 178.6 . . . . ?
F22A C21A S17A O20A -61.7 . . . . ?
F14A C13A S9A O10A -62.4 . . . . ?
F14A C13A S9A O11A 57.9 . . . . ?
F14A C13A S9A O12A 177.6 . . . . ?
F16A C13A S9A O10A 178.2 . . . . ?
F16A C13A S9A O11A -61.6 . . . . ?
F16A C13A S9A O12A 58.1 . . . . ?
F15A C13A S9A O10A 58.4 . . . . ?
F15A C13A S9A O11A 178.6 . . . . ?
F15A C13A S9A O12A -61.7 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.250 0.393 0.000 496.5 82.0 ?
2 -0.250 0.107 0.500 496.5 82.6 ?
3 0.250 0.893 0.500 496.5 82.0 ?
4 0.250 0.607 1.000 496.5 82.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id C3
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.988
_oxdiff_exptl_absorpt_empirical_full_min 0.401
_vrf_PLAT084_air18               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.39 Report
RESPONSE: 
Large amount of disorder caused high values of R1 and wR2
;
_vrf_PLAT231_air18               
;
PROBLEM: Hirshfeld Test (Solvent)   S17A     --O20A     .       11.5 s.u.  
RESPONSE: 
atomic displacement parameters of the SO3CF3 anions were large as the anions
are placed in open space of the crystal structure. 
;
_vrf_PLAT234_air18               
;
PROBLEM: Large Hirshfeld Difference S17A     --O18A     .       0.26 Ang.  
RESPONSE: 
atomic displacement parameters of the SO3CF3 anions were large as the anions
are placed in open space of the crystal structure. 
;
_vrf_PLAT341_air18               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0249 Ang.  
RESPONSE: 
Large amount of disorder cause the C-C low bond precision
;
_vrf_PLAT910_air18               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note  
RESPONSE: 
Beam stop position mask the presence of the missing reflexions. 
;
# start Validation Reply Form
_vrf_THETM01_air18               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: 
No diffraction was observed beyond 1 A of resolution, so the data
were trimmed accordingly. 
;
####################################################################### 
# 
# 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_m_ir_lt_040_1235_c2_col1_
_database_code_depnum_ccdc_archive 'CCDC 2112640'
loop_
_audit_author_name
_audit_author_address
'Inigo J. Vitorica-Yrezabal'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2021-09-28 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_audit_creation_date             2021-09-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C54 H45 Fe N13, 2(C2 F6 N O4 S2), 3.929(C2 H3 N)'
_chemical_formula_sum            'C65.86 H56.79 F12 Fe N18.93 O8 S4'
_chemical_formula_weight         1653.52
_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 0.0019 0.0015 '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'
F F 0.0124 0.0097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.2961 0.8007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0037 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0071 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1048 0.1164 '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                   12.5031(2)
_cell_length_b                   15.5665(3)
_cell_length_c                   19.8576(4)
_cell_angle_alpha                80.413(2)
_cell_angle_beta                 72.158(2)
_cell_angle_gamma                77.821(2)
_cell_volume                     3574.56(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39020
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.0570
_cell_measurement_theta_min      1.5750
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1693
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            77550
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         36.267
_diffrn_reflns_theta_min         1.683
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 179.00   1.00    0.20   0.00   0.00   0.00    --   179
  2  ω   -145.00  24.00   1.00    0.20    --   30.00   0.00   0.00  169
  3  ω   -145.00  24.00   1.00    0.20    --   30.00   0.00 120.00  169
  4  ω   -145.00  24.00   1.00    0.20    --   30.00   0.00 240.00  169
;
_diffrn_measurement_device       'CrystalLogic Kappa (4 circle)'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0059181000
_diffrn_orient_matrix_UB_12      -0.0437456000
_diffrn_orient_matrix_UB_13      0.0042606000
_diffrn_orient_matrix_UB_21      0.0286072000
_diffrn_orient_matrix_UB_22      -0.0089261000
_diffrn_orient_matrix_UB_23      0.0256842000
_diffrn_orient_matrix_UB_31      -0.0509619000
_diffrn_orient_matrix_UB_32      0.0090156000
_diffrn_orient_matrix_UB_33      0.0258168000
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   Synchrotron
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                27666
_reflns_number_total             32879
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1168
_refine_ls_number_reflns         32879
_refine_ls_number_restraints     724
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0673P)²+0.4660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1277
_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
2. Restrained distances
 S3-O6 \\sim S5-O10
 with sigma of 0.02
 S3-C69 \\sim S5-C67
 with sigma of 0.02
 O6-N20 \\sim O10-N21
 with sigma of 0.04
 O5-C69 \\sim O9-C67
 with sigma of 0.04
 F7-F9 \\sim F15-F13
 with sigma of 0.04
 F10-F11 \\sim F17-F18
 with sigma of 0.04
 S3-O5 \\sim S5-O9
 with sigma of 0.02
 F8-C69 \\sim F14-C67
 with sigma of 0.02
 N20-C68 \\sim N21-C66
 with sigma of 0.04
 F7-C69 \\sim F15-C67
 with sigma of 0.02
 S3-N20 \\sim S5-N21
 with sigma of 0.02
 F9-C69 \\sim F13-C67
 with sigma of 0.02
 O7-N20 \\sim O12-N21
 with sigma of 0.04
 O6-C69 \\sim O10-C67
 with sigma of 0.04
 S4-O7 \\sim S6-O12
 with sigma of 0.02
 S3-F8 \\sim S5-F14
 with sigma of 0.04
 S3-F7 \\sim S5-F15
 with sigma of 0.04
 S4-O8 \\sim S6-O11
 with sigma of 0.02
 S4-N20 \\sim S6-N21
 with sigma of 0.02
 S3-F9 \\sim S5-F13
 with sigma of 0.04
 N20-C69 \\sim N21-C67
 with sigma of 0.04
 S4-C68 \\sim S6-C66
 with sigma of 0.02
 F8-F7 \\sim F14-F15
 with sigma of 0.04
 F8-F9 \\sim F14-F13
 with sigma of 0.04
 F10-C68 \\sim F17-C66
 with sigma of 0.02
 F12-C68 \\sim F16-C66
 with sigma of 0.02
 O8-N20 \\sim O11-N21
 with sigma of 0.04
 F12-F11 \\sim F16-F18
 with sigma of 0.04
 F11-C68 \\sim F18-C66
 with sigma of 0.02
 O7-O8 \\sim O12-O11
 with sigma of 0.04
 O7-C68 \\sim O12-C66
 with sigma of 0.04
 O6-O5 \\sim O10-O9
 with sigma of 0.04
 S3-S4 \\sim S5-S6
 with sigma of 0.04
 O5-N20 \\sim O9-N21
 with sigma of 0.04
 O8-C68 \\sim O11-C66
 with sigma of 0.04
 S4-F10 \\sim S6-F17
 with sigma of 0.04
 S4-F12 \\sim S6-F16
 with sigma of 0.04
 S4-F11 \\sim S6-F18
 with sigma of 0.04
 F10-F12 \\sim F17-F16
 with sigma of 0.04
 N15-C30 \\sim N12-C33 \\sim N14-C35 \\sim N13-C37
 with sigma of 0.02
 N15-C32 \\sim N12-C32 \\sim N14-C019 \\sim N13-C019
 with sigma of 0.02
 C39-C37 \\sim C35-C34 \\sim C38-C33 \\sim C30-C31
 with sigma of 0.02
 C34-C019 \\sim C39-C019 \\sim C32-C31 \\sim C38-C32
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C67 \\sim S3 \\sim O6 \\sim O5 \\sim N20 \\sim C69 \\sim S4 \\sim F8 \\sim F7
\\sim F9 \\sim S5 \\sim O9 \\sim F12 \\sim C68 \\sim C66 \\sim F17 \\sim O7
\\sim O8 \\sim O10 \\sim N21 \\sim F11 \\sim F10 \\sim S6 \\sim F18 \\sim F16
\\sim O12 \\sim O11 \\sim F14 \\sim F15 \\sim F13: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C34 \\sim N14 \\sim N13 \\sim C39 \\sim N15 \\sim C31 \\sim N12 \\sim C38:
within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
4. Rigid body (RIGU) restrains
 N21, C67, S5, F14, F15, F13, O10, O9, S6, O12, O11, C66, F18, F17, F16, F8,
 S3, O6, O5, N20, C69, S4, F7, F9, O7, O8, C68, F11, F10, F12
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C65, S2, O3, O4, N19, C64, F4, F6, F5, O1, O2, F2, F3, F1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C67)=Sof(S5)=Sof(O10)=Sof(O9)=Sof(N21)=Sof(S6)=Sof(F14)=Sof(F15)=Sof(F13)=
 Sof(O12)=Sof(O11)=Sof(C66)=Sof(F18)=Sof(F17)=Sof(F16)=1-FVAR(1)
 Sof(S3)=Sof(S4)=Sof(F8)=Sof(F10)=Sof(F12)=Sof(F7)=Sof(O7)=Sof(F9)=Sof(O6)=
 Sof(O5)=Sof(O8)=Sof(F11)=Sof(N20)=Sof(N18)=Sof(C58)=Sof(C69)=Sof(C59)=
 Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C68)=FVAR(1)
 Sof(H30A)=Sof(H33A)=Sof(H35A)=Sof(H37A)=Sof(N14)=Sof(N15)=Sof(C39)=Sof(H39)=
 Sof(C38)=Sof(H38)=1-FVAR(2)
 Sof(N12)=Sof(N13)=Sof(C31)=Sof(H31)=Sof(C34)=Sof(H34)=Sof(H30)=Sof(H33)=
 Sof(H35)=Sof(H37)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C1(H1A,H1B), C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C2(H2A,H2B)
6.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C16(H16), C40(H40), C28(H28), C31(H31), C34(H34), C26(H26),
 C45(H45), C25(H25), C23(H23), C19(H19), C42(H42), C7(H7), C15(H15), C14(H14),
 C30(H30), C30(H30A), C10(H10), C33(H33), C33(H33A), C20(H20), C9(H9), C49(H49),
  C48(H48), C36(H36), C43(H43), C21(H21), C22(H22), C52(H52), C47(H47),
 C35(H35A), C35(H35), C37(H37), C37(H37A), C54(H54), C55(H55), C53(H53),
 C39(H39), C38(H38)
6.c Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C57(H57A,H57B,H57C), C61(H61A,H61B,H61C), C63(H63A,H63B,
 H63C)
;
_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 1.03496(2) 0.28104(2) 0.21779(2) 0.01296(3) Uani 1 1 d . . . . .
S2 S 0.24676(2) 0.54831(2) 0.34019(2) 0.02401(5) Uani 1 1 d . . . . .
S3 S 0.76663(2) 0.99578(2) -0.00263(2) 0.02149(5) Uani 0.9294(7) 1 d D U P A 1
S1 S 0.13145(3) 0.69500(2) 0.27389(2) 0.02771(6) Uani 1 1 d . . . . .
S4 S 0.71110(2) 0.87347(2) 0.11712(2) 0.02348(6) Uani 0.9294(7) 1 d D U P A 1
F4 F 0.17759(7) 0.45638(5) 0.46210(4) 0.03569(16) Uani 1 1 d . . . . .
F6 F 0.09406(8) 0.44415(6) 0.38547(5) 0.04021(19) Uani 1 1 d . . . . .
F8 F 0.60243(8) 1.09578(6) 0.08228(4) 0.03398(17) Uani 0.9294(7) 1 d D U P A 1
O3 O 0.28311(8) 0.60583(6) 0.37466(5) 0.02957(16) Uani 1 1 d . . . . .
F5 F 0.05104(8) 0.56298(6) 0.43707(5) 0.0448(2) Uani 1 1 d . . . . .
F2 F 0.34464(8) 0.71059(7) 0.21400(5) 0.0453(2) Uani 1 1 d . . . . .
F10 F 0.49231(8) 0.93442(7) 0.14297(6) 0.0434(2) Uani 0.9294(7) 1 d D U P A 1
F12 F 0.54198(8) 0.80350(6) 0.11005(6) 0.0431(2) Uani 0.9294(7) 1 d D U P A 1
N5 N 0.99205(6) 0.39755(5) 0.16885(4) 0.01504(12) Uani 1 1 d . . . . .
F3 F 0.25351(10) 0.69794(7) 0.14097(5) 0.0519(2) Uani 1 1 d . . . . .
F1 F 0.22494(10) 0.82009(6) 0.18626(6) 0.0528(3) Uani 1 1 d . . . . .
N4 N 0.91139(6) 0.22948(5) 0.20488(4) 0.01501(12) Uani 1 1 d . . . . .
N3 N 1.07458(6) 0.17019(5) 0.27493(4) 0.01602(12) Uani 1 1 d . . . . .
F7 F 0.67341(10) 1.15883(6) -0.02262(6) 0.0488(3) Uani 0.9294(7) 1 d D U P A 1
N2 N 1.15311(6) 0.34014(5) 0.22637(4) 0.01578(12) Uani 1 1 d . . . . .
O4 O 0.32701(8) 0.47399(6) 0.31177(5) 0.03341(18) Uani 1 1 d . . . . .
O7 O 0.71929(10) 0.93444(7) 0.16105(6) 0.0305(2) Uani 0.9294(7) 1 d D U P A 1
F9 F 0.55981(9) 1.06608(8) -0.00687(6) 0.0524(3) Uani 0.9294(7) 1 d D U P A 1
N1 N 1.11407(7) 0.23763(5) 0.12631(4) 0.01654(12) Uani 1 1 d . . . . .
N6 N 0.94520(6) 0.31428(5) 0.31293(4) 0.01492(12) Uani 1 1 d . . . . .
O6 O 0.84591(8) 1.02225(6) 0.02514(5) 0.02831(17) Uani 0.9294(7) 1 d D U P A 1
O5 O 0.79544(9) 0.99193(6) -0.07769(5) 0.02940(18) Uani 0.9294(7) 1 d D U P A 1
O1 O 0.12337(9) 0.74591(6) 0.32908(5) 0.0368(2) Uani 1 1 d . . . . .
N7 N 1.30871(8) 0.17543(6) 0.18279(5) 0.02140(15) Uani 1 1 d . . . . .
O8 O 0.77247(9) 0.78526(6) 0.12272(7) 0.0357(2) Uani 0.9294(7) 1 d D U P A 1
F11 F 0.53903(10) 0.82347(9) 0.21492(6) 0.0555(3) Uani 0.9294(7) 1 d D U P A 1
N8 N 0.45778(7) 0.10922(6) 0.35053(5) 0.02226(15) Uani 1 1 d . . . . .
O2 O 0.03636(9) 0.70695(7) 0.24514(6) 0.0418(2) Uani 1 1 d . . . . .
N9 N 0.24049(8) 0.25147(6) 0.46717(5) 0.02550(17) Uani 1 1 d . . . . .
N10 N 0.58525(8) 0.58996(6) 0.47405(6) 0.02873(19) Uani 1 1 d . . . . .
N010 N 0.67654(10) 0.45082(7) 0.26114(6) 0.0320(2) Uani 1 1 d . . . . .
N12 N 0.6335(7) 0.6166(7) 0.0401(5) 0.0186(9) Uani 0.512(8) 1 d D U P B 1
N11 N 0.59508(10) 0.82128(7) 0.42020(6) 0.0329(2) Uani 1 1 d . . . . .
C12 C 0.80584(7) 0.22798(6) 0.24776(5) 0.01611(14) Uani 1 1 d . . . . .
H12 H 0.781417 0.259504 0.288386 0.019 Uiso 1 1 calc R U . . .
N19 N 0.17904(10) 0.59332(7) 0.28482(5) 0.0305(2) Uani 1 1 d . . . . .
N13 N 0.5756(8) 0.5510(4) -0.1090(5) 0.0195(9) Uani 0.512(8) 1 d D U P B 1
C44 C 0.82164(8) 0.40967(6) 0.39906(5) 0.01851(15) Uani 1 1 d . . . . .
C24 C 1.04781(8) 0.46054(6) 0.17552(5) 0.01621(14) Uani 1 1 d . . . . .
C16 C 0.44582(8) 0.26195(7) 0.36219(5) 0.02095(16) Uani 1 1 d . . . . .
H16 H 0.403026 0.314078 0.382595 0.025 Uiso 1 1 calc R U . . .
C019 C 0.55501(8) 0.58926(6) -0.05106(5) 0.01891(15) Uani 1 1 d D . . . .
C18 C 0.28856(8) 0.18003(6) 0.43189(5) 0.01956(15) Uani 1 1 d . . . . .
C41 C 0.94935(8) 0.24784(6) 0.36627(5) 0.01680(14) Uani 1 1 d . . . . .
C40 C 1.02224(8) 0.16672(6) 0.34182(5) 0.01761(14) Uani 1 1 d . . . . .
H40 H 1.030743 0.114294 0.373305 0.021 Uiso 1 1 calc R U . . .
C28 C 0.91264(8) 0.42199(6) 0.13390(5) 0.01648(14) Uani 1 1 d . . . . .
H28 H 0.876330 0.377832 0.126759 0.020 Uiso 1 1 calc R U . . .
C31 C 0.7227(9) 0.4901(6) -0.0243(6) 0.0176(8) Uani 0.512(8) 1 d D U P B 1
H31 H 0.726082 0.452322 -0.058091 0.021 Uiso 0.512(8) 1 calc R U P B 1
C11 C 0.72957(8) 0.18223(6) 0.23574(5) 0.01727(14) Uani 1 1 d . . . . .
C34 C 0.4596(9) 0.6579(8) -0.0280(6) 0.0217(9) Uani 0.512(8) 1 d D U P B 1
H34 H 0.446120 0.687703 0.012601 0.026 Uiso 0.512(8) 1 calc R U P B 1
C26 C 0.93161(9) 0.57435(6) 0.11985(5) 0.02075(16) Uani 1 1 d . . . . .
H26 H 0.907797 0.634965 0.105683 0.025 Uiso 1 1 calc R U . . .
N20 N 0.72185(9) 0.90868(7) 0.03660(6) 0.02614(19) Uani 0.9294(7) 1 d D U P A 1
N17 N 0.84296(11) 0.04872(8) 0.35625(7) 0.0377(2) Uani 1 1 d . . . . .
C45 C 0.88285(7) 0.39277(6) 0.32948(5) 0.01617(14) Uani 1 1 d . . . . .
H45 H 0.880000 0.439347 0.292163 0.019 Uiso 1 1 calc R U . . .
C29 C 0.79449(8) 0.52963(6) 0.06781(5) 0.01966(15) Uani 1 1 d . . . . .
C25 C 1.01796(8) 0.54914(6) 0.15335(5) 0.02007(16) Uani 1 1 d . . . . .
H25 H 1.055832 0.592044 0.160872 0.024 Uiso 1 1 calc R U . . .
C27 C 0.88055(8) 0.50946(6) 0.10740(5) 0.01731(14) Uani 1 1 d . . . . .
C17 C 0.40171(8) 0.18367(6) 0.37944(5) 0.01962(15) Uani 1 1 d . . . . .
C23 C 1.13917(8) 0.42422(6) 0.20826(5) 0.01751(14) Uani 1 1 d . . . . .
H23 H 1.185930 0.460355 0.215880 0.021 Uiso 1 1 calc R U . . .
C32 C 0.63757(8) 0.56687(6) -0.00803(5) 0.01842(15) Uani 1 1 d D . . . .
C5 C 1.15056(8) 0.09049(6) 0.24737(5) 0.01985(15) Uani 1 1 d . . . . .
H5A H 1.135197 0.080319 0.203556 0.024 Uiso 1 1 calc R U . . .
H5B H 1.134866 0.038740 0.283019 0.024 Uiso 1 1 calc R U . . .
C19 C 0.23755(9) 0.10567(7) 0.44391(5) 0.02170(16) Uani 1 1 d . . . . .
H19 H 0.272780 0.056936 0.417116 0.026 Uiso 1 1 calc R U . . .
C1 C 1.22889(8) 0.24981(7) 0.08341(5) 0.02049(16) Uani 1 1 d . . . . .
H1A H 1.241254 0.309333 0.087321 0.025 Uiso 1 1 calc R U . . .
H1B H 1.236970 0.245769 0.032806 0.025 Uiso 1 1 calc R U . . .
C8 C 0.94495(8) 0.18568(6) 0.14614(5) 0.01720(14) Uani 1 1 d . . . . .
C42 C 0.88900(9) 0.25864(7) 0.43663(5) 0.02153(16) Uani 1 1 d . . . . .
H42 H 0.891745 0.210641 0.472866 0.026 Uiso 1 1 calc R U . . .
C3 C 1.24534(8) 0.30009(6) 0.25870(5) 0.01829(15) Uani 1 1 d . . . . .
H3A H 1.214962 0.262333 0.302975 0.022 Uiso 1 1 calc R U . . .
H3B H 1.275349 0.347270 0.271421 0.022 Uiso 1 1 calc R U . . .
C46 C 0.75603(8) 0.49909(6) 0.41142(5) 0.02023(16) Uani 1 1 d . . . . .
C7 C 1.05769(8) 0.19702(6) 0.10122(5) 0.01884(15) Uani 1 1 d . . . . .
H7 H 1.088226 0.175700 0.055864 0.023 Uiso 1 1 calc R U . . .
C15 C 0.55280(8) 0.26255(7) 0.31493(5) 0.02089(16) Uani 1 1 d . . . . .
H15 H 0.584663 0.315235 0.302671 0.025 Uiso 1 1 calc R U . . .
C4 C 1.34240(8) 0.24415(7) 0.20770(5) 0.02020(16) Uani 1 1 d . . . . .
H4A H 1.377509 0.283787 0.166008 0.024 Uiso 1 1 calc R U . . .
H4B H 1.401525 0.216906 0.232103 0.024 Uiso 1 1 calc R U . . .
C14 C 0.56089(9) 0.11095(7) 0.30450(6) 0.02237(17) Uani 1 1 d . . . . .
H14 H 0.600509 0.058410 0.283619 0.027 Uiso 1 1 calc R U . . .
C13 C 0.61402(8) 0.18539(6) 0.28520(5) 0.01896(15) Uani 1 1 d . . . . .
C30 C 0.80046(9) 0.47766(8) 0.01572(5) 0.02480(18) Uani 1 1 d D . . . .
H30 H 0.862362 0.429807 0.006603 0.030 Uiso 0.512(8) 1 calc R U P B 1
H30A H 0.856210 0.425804 0.007035 0.030 Uiso 0.488(8) 1 calc R U P B 2
C10 C 0.76743(8) 0.13402(6) 0.17728(5) 0.02048(16) Uani 1 1 d . . . . .
H10 H 0.719353 0.099700 0.168810 0.025 Uiso 1 1 calc R U . . .
C33 C 0.70452(9) 0.60049(7) 0.08046(6) 0.02440(18) Uani 1 1 d D . . . .
H33 H 0.694135 0.636404 0.116989 0.029 Uiso 0.512(8) 1 calc R U P B 1
H33A H 0.702910 0.637888 0.114114 0.029 Uiso 0.488(8) 1 calc R U P B 2
C20 C 0.13409(10) 0.10402(8) 0.49585(6) 0.02545(19) Uani 1 1 d . . . . .
H20 H 0.097572 0.053838 0.505472 0.031 Uiso 1 1 calc R U . . .
C6 C 1.27652(8) 0.09924(7) 0.23066(6) 0.02248(17) Uani 1 1 d . . . . .
H6A H 1.293256 0.101407 0.275898 0.027 Uiso 1 1 calc R U . . .
H6B H 1.324491 0.045574 0.209847 0.027 Uiso 1 1 calc R U . . .
C9 C 0.87586(9) 0.13656(7) 0.13156(5) 0.02097(16) Uani 1 1 d . . . . .
H9 H 0.902435 0.105093 0.090852 0.025 Uiso 1 1 calc R U . . .
C49 C 0.73188(10) 0.65702(7) 0.38719(6) 0.02551(19) Uani 1 1 d . . . . .
H49 H 0.758711 0.709333 0.362028 0.031 Uiso 1 1 calc R U . . .
C48 C 0.79688(9) 0.57519(7) 0.37380(6) 0.02364(18) Uani 1 1 d . . . . .
H48 H 0.869111 0.570569 0.339151 0.028 Uiso 1 1 calc R U . . .
C36 C 0.40672(9) 0.63049(8) -0.13182(6) 0.02521(19) Uani 1 1 d . . . . .
H36 H 0.355048 0.644767 -0.160112 0.030 Uiso 1 1 calc R U . . .
C43 C 0.82446(9) 0.34070(7) 0.45331(5) 0.02242(17) Uani 1 1 d . . . . .
H43 H 0.782841 0.349556 0.501146 0.027 Uiso 1 1 calc R U . . .
C51 C 0.55305(10) 0.74844(7) 0.45542(6) 0.02573(19) Uani 1 1 d . . . . .
C50 C 0.62632(9) 0.66189(7) 0.43814(6) 0.02391(18) Uani 1 1 d . . . . .
C21 C 0.08495(9) 0.17638(8) 0.53336(6) 0.02637(19) Uani 1 1 d . . . . .
H21 H 0.014763 0.176604 0.569717 0.032 Uiso 1 1 calc R U . . .
C22 C 0.14038(9) 0.24855(8) 0.51674(6) 0.0274(2) Uani 1 1 d . . . . .
H22 H 0.105480 0.298742 0.541870 0.033 Uiso 1 1 calc R U . . .
C2 C 1.31883(8) 0.17931(7) 0.10845(5) 0.02239(17) Uani 1 1 d . . . . .
H2A H 1.312274 0.120778 0.098305 0.027 Uiso 1 1 calc R U . . .
H2B H 1.395574 0.191615 0.080621 0.027 Uiso 1 1 calc R U . . .
N16 N 0.85704(12) 0.07042(9) 0.58510(8) 0.0446(3) Uani 1 1 d . . . . .
N18 N 0.92230(12) 0.26247(9) -0.02298(7) 0.0389(3) Uani 0.9294(7) 1 d . . P A
-1
C52 C 0.44790(10) 0.75206(8) 0.50588(7) 0.0294(2) Uani 1 1 d . . . . .
H52 H 0.420335 0.699262 0.529074 0.035 Uiso 1 1 calc R U . . .
C56 C 0.84161(11) -0.01413(8) 0.33415(7) 0.0312(2) Uani 1 1 d . . . . .
C47 C 0.64910(10) 0.51108(7) 0.46080(6) 0.0272(2) Uani 1 1 d . . . . .
H47 H 0.619785 0.459971 0.486654 0.033 Uiso 1 1 calc R U . . .
C35 C 0.38910(11) 0.67523(8) -0.07339(7) 0.0294(2) Uani 1 1 d D . . . .
H35A H 0.323977 0.719397 -0.059264 0.035 Uiso 0.488(8) 1 calc R U P B 2
H35 H 0.324570 0.720889 -0.063395 0.035 Uiso 0.512(8) 1 calc R U P B 1
C64 C 0.13566(10) 0.49975(8) 0.41036(6) 0.0277(2) Uani 1 1 d . . . . .
C60 C 0.62485(10) 0.51930(9) 0.27161(7) 0.0297(2) Uani 1 1 d . . . . .
C62 C 0.77691(11) 0.11414(8) 0.61335(7) 0.0310(2) Uani 1 1 d . . . . .
C37 C 0.50090(10) 0.56486(8) -0.14790(6) 0.0274(2) Uani 1 1 d D . . . .
H37 H 0.512863 0.530236 -0.185513 0.033 Uiso 0.512(8) 1 calc R U P B 1
H37A H 0.516000 0.538558 -0.190459 0.033 Uiso 0.488(8) 1 calc R U P B 2
C58 C 0.95005(13) 0.20920(10) -0.06105(9) 0.0293(3) Uani 0.9294(7) 1 d . . P A
-1
C69 C 0.64249(12) 1.08459(9) 0.01355(7) 0.0302(2) Uani 0.9294(7) 1 d D U P A 1
C59 C 0.98717(13) 0.14122(10) -0.10945(8) 0.0316(3) Uani 0.9294(7) 1 d . . P A
-1
H59A H 1.031201 0.165176 -0.156143 0.047 Uiso 0.9294(7) 1 calc R U P A -1
H59B H 0.920363 0.122088 -0.114355 0.047 Uiso 0.9294(7) 1 calc R U P A -1
H59C H 1.034957 0.090607 -0.090460 0.047 Uiso 0.9294(7) 1 calc R U P A -1
C54 C 0.42614(13) 0.90905(9) 0.48726(8) 0.0394(3) Uani 1 1 d . . . . .
H54 H 0.384427 0.966072 0.497703 0.047 Uiso 1 1 calc R U . . .
C55 C 0.53117(14) 0.89968(8) 0.43674(8) 0.0387(3) Uani 1 1 d . . . . .
H55 H 0.559630 0.951731 0.412400 0.046 Uiso 1 1 calc R U . . .
C53 C 0.38327(12) 0.83417(9) 0.52209(8) 0.0363(3) Uani 1 1 d . . . . .
H53 H 0.310875 0.838492 0.556564 0.044 Uiso 1 1 calc R U . . .
C65 C 0.24509(13) 0.73275(9) 0.19917(7) 0.0349(3) Uani 1 1 d . . . . .
C68 C 0.56190(12) 0.85817(10) 0.14726(9) 0.0327(3) Uani 0.9294(7) 1 d D U P A 1
C57 C 0.83505(16) -0.09409(10) 0.30719(9) 0.0436(3) Uani 1 1 d . . . . .
H57A H 0.817611 -0.078293 0.261366 0.065 Uiso 1 1 calc R U . . .
H57B H 0.774855 -0.123280 0.341255 0.065 Uiso 1 1 calc R U . . .
H57C H 0.908286 -0.134340 0.300859 0.065 Uiso 1 1 calc R U . . .
C61 C 0.55953(14) 0.60717(11) 0.28376(10) 0.0468(4) Uani 1 1 d . . . . .
H61A H 0.514179 0.626141 0.249811 0.070 Uiso 1 1 calc R U . . .
H61B H 0.611731 0.648750 0.277260 0.070 Uiso 1 1 calc R U . . .
H61C H 0.508635 0.605851 0.332397 0.070 Uiso 1 1 calc R U . . .
C63 C 0.67446(14) 0.17037(13) 0.64960(10) 0.0497(4) Uani 1 1 d . . . . .
H63A H 0.681630 0.232490 0.633695 0.075 Uiso 1 1 calc R U . . .
H63B H 0.663820 0.159103 0.701088 0.075 Uiso 1 1 calc R U . . .
H63C H 0.608590 0.157572 0.638565 0.075 Uiso 1 1 calc R U . . .
C67 C 0.9724(15) 0.8496(12) 0.1222(10) 0.056(4) Uani 0.0706(7) 1 d D U P A 2
S5 S 0.8550(4) 0.8812(3) 0.0817(2) 0.0333(9) Uani 0.0706(7) 1 d D U P A 2
O10 O 0.8484(13) 0.8023(8) 0.0574(7) 0.037(3) Uani 0.0706(7) 1 d D U P A 2
O9 O 0.8860(16) 0.9532(10) 0.0293(9) 0.057(4) Uani 0.0706(7) 1 d D U P A 2
N21 N 0.7517(13) 0.9177(11) 0.1441(9) 0.037(3) Uani 0.0706(7) 1 d D U P A 2
S6 S 0.6541(5) 0.8635(3) 0.1898(2) 0.0391(11) Uani 0.0706(7) 1 d D U P A 2
F14 F 1.0644(14) 0.8184(15) 0.0728(10) 0.070(5) Uani 0.0706(7) 1 d D U P A 2
F15 F 0.9512(16) 0.7850(10) 0.1739(8) 0.065(4) Uani 0.0706(7) 1 d D U P A 2
F13 F 0.9898(14) 0.9166(10) 0.1478(10) 0.065(4) Uani 0.0706(7) 1 d D U P A 2
O12 O 0.6867(17) 0.7690(8) 0.1954(9) 0.053(4) Uani 0.0706(7) 1 d D U P A 2
O11 O 0.5944(16) 0.9052(14) 0.2524(8) 0.064(5) Uani 0.0706(7) 1 d D U P A 2
C66 C 0.5560(15) 0.8900(13) 0.1348(9) 0.050(3) Uani 0.0706(7) 1 d D U P A 2
F18 F 0.4686(16) 0.8472(15) 0.1669(10) 0.084(5) Uani 0.0706(7) 1 d D U P A 2
F17 F 0.6065(14) 0.8588(12) 0.0717(7) 0.062(4) Uani 0.0706(7) 1 d D U P A 2
F16 F 0.5274(19) 0.9771(11) 0.1247(13) 0.082(5) Uani 0.0706(7) 1 d D U P A 2
N14 N 0.4679(8) 0.6534(7) -0.0379(5) 0.0217(9) Uani 0.488(8) 1 d D U P B 2
N15 N 0.7244(8) 0.5038(5) -0.0216(6) 0.0198(9) Uani 0.488(8) 1 d D U P B 2
C39 C 0.5750(10) 0.5347(5) -0.1062(5) 0.0195(9) Uani 0.488(8) 1 d D U P B 2
H39 H 0.632467 0.483576 -0.113526 0.023 Uiso 0.488(8) 1 calc R U P B 2
C38 C 0.6162(8) 0.6213(9) 0.0478(6) 0.0186(8) Uani 0.488(8) 1 d D U P B 2
H38 H 0.550866 0.665617 0.060904 0.022 Uiso 0.488(8) 1 calc R U P B 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 N5 1.9605(8) . ?
Fe1 N4 1.9829(7) . ?
Fe1 N3 1.9601(8) . ?
Fe1 N2 1.9588(8) . ?
Fe1 N1 1.9393(8) . ?
Fe1 N6 1.9692(8) . ?
S2 O3 1.4293(9) . ?
S2 O4 1.4298(9) . ?
S2 N19 1.5749(11) . ?
S2 C64 1.8299(12) . ?
S3 O6 1.4280(9) . ?
S3 O5 1.4305(9) . ?
S3 N20 1.5684(11) . ?
S3 C69 1.8332(13) . ?
S1 O1 1.4236(10) . ?
S1 O2 1.4358(11) . ?
S1 N19 1.5729(11) . ?
S1 C65 1.8265(14) . ?
S4 O7 1.4295(11) . ?
S4 O8 1.4295(10) . ?
S4 N20 1.5756(11) . ?
S4 C68 1.8305(15) . ?
F4 C64 1.3174(14) . ?
F6 C64 1.3244(14) . ?
F8 C69 1.3294(15) . ?
F5 C64 1.3266(14) . ?
F2 C65 1.3284(17) . ?
F10 C68 1.3225(18) . ?
F12 C68 1.3206(18) . ?
N5 C24 1.3614(11) . ?
N5 C28 1.3367(11) . ?
F3 C65 1.3230(17) . ?
F1 C65 1.3254(16) . ?
N4 C12 1.3360(12) . ?
N4 C8 1.3586(12) . ?
N3 C40 1.2860(12) . ?
N3 C5 1.4668(12) . ?
F7 C69 1.3201(18) . ?
N2 C23 1.2876(12) . ?
N2 C3 1.4656(12) . ?
F9 C69 1.3182(16) . ?
N1 C1 1.4609(12) . ?
N1 C7 1.2857(12) . ?
N6 C41 1.3566(12) . ?
N6 C45 1.3355(11) . ?
N7 C4 1.4354(13) . ?
N7 C6 1.4367(14) . ?
N7 C2 1.4347(14) . ?
F11 C68 1.3291(19) . ?
N8 C17 1.3404(13) . ?
N8 C14 1.3351(13) . ?
N9 C18 1.3446(14) . ?
N9 C22 1.3385(15) . ?
N10 C50 1.3334(15) . ?
N10 C47 1.3341(14) . ?
N010 C60 1.1393(17) . ?
N12 C32 1.309(8) . ?
N12 C33 1.330(8) . ?
N11 C51 1.3465(16) . ?
N11 C55 1.3405(16) . ?
C12 H12 0.9500 . ?
C12 C11 1.3986(12) . ?
N13 C019 1.314(8) . ?
N13 C37 1.348(8) . ?
C44 C45 1.3971(13) . ?
C44 C46 1.4763(13) . ?
C44 C43 1.3917(14) . ?
C24 C25 1.3845(13) . ?
C24 C23 1.4516(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.3910(13) . ?
C16 C15 1.3795(14) . ?
C019 C34 1.437(8) . ?
C019 C32 1.4855(13) . ?
C019 N14 1.305(8) . ?
C019 C39 1.427(9) . ?
C18 C17 1.4834(14) . ?
C18 C19 1.3892(14) . ?
C41 C40 1.4519(13) . ?
C41 C42 1.3886(13) . ?
C40 H40 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.3971(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.430(8) . ?
C31 C30 1.398(9) . ?
C11 C13 1.4734(13) . ?
C11 C10 1.3922(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.403(9) . ?
C26 H26 0.9500 . ?
C26 C25 1.3915(14) . ?
C26 C27 1.3932(13) . ?
N17 C56 1.1421(17) . ?
C45 H45 0.9500 . ?
C29 C27 1.4724(13) . ?
C29 C30 1.3913(15) . ?
C29 C33 1.3931(15) . ?
C25 H25 0.9500 . ?
C23 H23 0.9500 . ?
C32 N15 1.294(8) . ?
C32 C38 1.433(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.5375(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.3875(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.5351(15) . ?
C8 C7 1.4477(13) . ?
C8 C9 1.3857(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.3910(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5334(14) . ?
C46 C48 1.3961(15) . ?
C46 C47 1.3914(14) . ?
C7 H7 0.9500 . ?
C15 H15 0.9500 . ?
C15 C13 1.3958(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C13 1.3970(13) . ?
C30 H30 0.9500 . ?
C30 H30A 0.9500 . ?
C30 N15 1.336(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.3857(14) . ?
C33 H33 0.9500 . ?
C33 H33A 0.9500 . ?
C33 C38 1.401(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.3814(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C9 H9 0.9500 . ?
C49 H49 0.9500 . ?
C49 C48 1.3774(14) . ?
C49 C50 1.3915(16) . ?
C48 H48 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.3885(17) . ?
C36 C37 1.3795(17) . ?
C43 H43 0.9500 . ?
C51 C50 1.4875(14) . ?
C51 C52 1.3843(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.3844(16) . ?
C22 H22 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N16 C62 1.1299(19) . ?
N18 C58 1.143(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.3900(16) . ?
C56 C57 1.461(2) . ?
C47 H47 0.9500 . ?
C35 H35A 0.9500 . ?
C35 H35 0.9500 . ?
C35 N14 1.338(9) . ?
C60 C61 1.454(2) . ?
C62 C63 1.448(2) . ?
C37 H37 0.9500 . ?
C37 H37A 0.9500 . ?
C37 C39 1.386(10) . ?
C58 C59 1.455(2) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.383(2) . ?
C54 C53 1.376(2) . ?
C55 H55 0.9500 . ?
C53 H53 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C67 S5 1.825(14) . ?
C67 F14 1.325(17) . ?
C67 F15 1.318(17) . ?
C67 F13 1.317(16) . ?
S5 O10 1.418(11) . ?
S5 O9 1.428(12) . ?
S5 N21 1.573(12) . ?
N21 S6 1.589(13) . ?
S6 O12 1.436(12) . ?
S6 O11 1.420(12) . ?
S6 C66 1.825(14) . ?
C66 F18 1.335(17) . ?
C66 F17 1.339(16) . ?
C66 F16 1.324(17) . ?
C39 H39 0.9500 . ?
C38 H38 0.9500 . ?

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 N4 94.77(3) . . ?
N5 Fe1 N6 94.06(3) . . ?
N3 Fe1 N5 174.53(3) . . ?
N3 Fe1 N4 87.74(3) . . ?
N3 Fe1 N6 80.93(3) . . ?
N2 Fe1 N5 80.92(3) . . ?
N2 Fe1 N4 175.68(3) . . ?
N2 Fe1 N3 96.58(3) . . ?
N2 Fe1 N6 87.27(3) . . ?
N1 Fe1 N5 89.56(3) . . ?
N1 Fe1 N4 81.22(3) . . ?
N1 Fe1 N3 95.63(3) . . ?
N1 Fe1 N2 98.43(3) . . ?
N1 Fe1 N6 173.68(3) . . ?
N6 Fe1 N4 93.30(3) . . ?
O3 S2 O4 118.39(6) . . ?
O3 S2 N19 116.88(5) . . ?
O3 S2 C64 104.73(5) . . ?
O4 S2 N19 108.92(6) . . ?
O4 S2 C64 104.51(5) . . ?
N19 S2 C64 100.97(6) . . ?
O6 S3 O5 118.36(6) . . ?
O6 S3 N20 114.97(6) . . ?
O6 S3 C69 104.45(6) . . ?
O5 S3 N20 108.37(5) . . ?
O5 S3 C69 103.19(6) . . ?
N20 S3 C69 106.01(6) . . ?
O1 S1 O2 118.77(7) . . ?
O1 S1 N19 116.83(6) . . ?
O1 S1 C65 104.35(6) . . ?
O2 S1 N19 108.89(6) . . ?
O2 S1 C65 104.00(7) . . ?
N19 S1 C65 101.46(6) . . ?
O7 S4 N20 116.63(6) . . ?
O7 S4 C68 105.36(7) . . ?
O8 S4 O7 118.56(7) . . ?
O8 S4 N20 110.07(6) . . ?
O8 S4 C68 103.26(7) . . ?
N20 S4 C68 100.07(7) . . ?
C24 N5 Fe1 113.94(6) . . ?
C28 N5 Fe1 127.99(6) . . ?
C28 N5 C24 117.98(8) . . ?
C12 N4 Fe1 128.75(6) . . ?
C12 N4 C8 118.08(8) . . ?
C8 N4 Fe1 113.02(6) . . ?
C40 N3 Fe1 115.64(6) . . ?
C40 N3 C5 118.30(8) . . ?
C5 N3 Fe1 125.89(6) . . ?
C23 N2 Fe1 115.09(6) . . ?
C23 N2 C3 118.16(8) . . ?
C3 N2 Fe1 126.32(6) . . ?
C1 N1 Fe1 125.76(6) . . ?
C7 N1 Fe1 115.98(6) . . ?
C7 N1 C1 118.22(8) . . ?
C41 N6 Fe1 114.08(6) . . ?
C45 N6 Fe1 127.53(6) . . ?
C45 N6 C41 118.39(8) . . ?
C4 N7 C6 120.01(9) . . ?
C2 N7 C4 119.30(9) . . ?
C2 N7 C6 120.38(8) . . ?
C14 N8 C17 117.88(9) . . ?
C22 N9 C18 117.48(9) . . ?
C50 N10 C47 118.21(10) . . ?
C32 N12 C33 124.5(6) . . ?
C55 N11 C51 117.11(13) . . ?
N4 C12 H12 118.4 . . ?
N4 C12 C11 123.17(8) . . ?
C11 C12 H12 118.4 . . ?
S1 N19 S2 125.04(6) . . ?
C019 N13 C37 122.6(6) . . ?
C45 C44 C46 118.66(9) . . ?
C43 C44 C45 118.13(9) . . ?
C43 C44 C46 123.20(9) . . ?
N5 C24 C25 122.36(8) . . ?
N5 C24 C23 112.63(8) . . ?
C25 C24 C23 125.01(8) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.84(9) . . ?
N13 C019 C34 124.0(5) . . ?
N13 C019 C32 119.9(4) . . ?
C34 C019 C32 116.0(4) . . ?
N14 C019 C32 121.9(4) . . ?
N14 C019 C39 122.2(5) . . ?
C39 C019 C32 115.8(4) . . ?
N9 C18 C17 116.28(9) . . ?
N9 C18 C19 122.77(9) . . ?
C19 C18 C17 120.94(9) . . ?
N6 C41 C40 113.17(8) . . ?
N6 C41 C42 122.05(8) . . ?
C42 C41 C40 124.78(8) . . ?
N3 C40 C41 115.92(8) . . ?
N3 C40 H40 122.0 . . ?
C41 C40 H40 122.0 . . ?
N5 C28 H28 118.5 . . ?
N5 C28 C27 123.07(8) . . ?
C27 C28 H28 118.5 . . ?
C32 C31 H31 124.2 . . ?
C30 C31 H31 124.2 . . ?
C30 C31 C32 111.6(5) . . ?
C12 C11 C13 119.53(8) . . ?
C10 C11 C12 117.93(8) . . ?
C10 C11 C13 122.54(8) . . ?
C019 C34 H34 124.4 . . ?
C35 C34 C019 111.1(6) . . ?
C35 C34 H34 124.4 . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.08(9) . . ?
C27 C26 H26 120.5 . . ?
S3 N20 S4 125.32(6) . . ?
N6 C45 C44 123.15(8) . . ?
N6 C45 H45 118.4 . . ?
C44 C45 H45 118.4 . . ?
C30 C29 C27 120.58(9) . . ?
C30 C29 C33 117.28(9) . . ?
C33 C29 C27 122.14(9) . . ?
C24 C25 C26 118.94(8) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C28 C27 C29 119.14(8) . . ?
C26 C27 C28 118.24(8) . . ?
C26 C27 C29 122.62(8) . . ?
N8 C17 C16 122.60(9) . . ?
N8 C17 C18 117.22(8) . . ?
C16 C17 C18 120.18(9) . . ?
N2 C23 C24 116.07(8) . . ?
N2 C23 H23 122.0 . . ?
C24 C23 H23 122.0 . . ?
N12 C32 C019 121.3(4) . . ?
N12 C32 C31 122.8(4) . . ?
C31 C32 C019 115.9(3) . . ?
N15 C32 C019 121.9(4) . . ?
N15 C32 C38 122.6(5) . . ?
C38 C32 C019 115.5(4) . . ?
N3 C5 H5A 109.4 . . ?
N3 C5 H5B 109.4 . . ?
N3 C5 C6 111.30(8) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.65(10) . . ?
C20 C19 H19 120.7 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 C2 110.68(8) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N4 C8 C7 113.14(8) . . ?
N4 C8 C9 122.30(9) . . ?
C9 C8 C7 124.56(8) . . ?
C41 C42 H42 120.5 . . ?
C41 C42 C43 119.09(9) . . ?
C43 C42 H42 120.5 . . ?
N2 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
N2 C3 C4 111.22(7) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C48 C46 C44 122.03(9) . . ?
C47 C46 C44 121.07(9) . . ?
C47 C46 C48 116.90(9) . . ?
N1 C7 C8 116.08(8) . . ?
N1 C7 H7 122.0 . . ?
C8 C7 H7 122.0 . . ?
C16 C15 H15 120.2 . . ?
C16 C15 C13 119.70(9) . . ?
C13 C15 H15 120.2 . . ?
N7 C4 C3 114.81(8) . . ?
N7 C4 H4A 108.6 . . ?
N7 C4 H4B 108.6 . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.5 . . ?
N8 C14 H14 118.0 . . ?
N8 C14 C13 123.94(10) . . ?
C13 C14 H14 118.0 . . ?
C15 C13 C11 121.69(8) . . ?
C15 C13 C14 117.01(9) . . ?
C14 C13 C11 121.30(9) . . ?
C31 C30 H30 117.3 . . ?
C29 C30 C31 125.3(3) . . ?
C29 C30 H30 117.3 . . ?
C29 C30 H30A 121.4 . . ?
N15 C30 C29 117.1(3) . . ?
N15 C30 H30A 121.4 . . ?
C11 C10 H10 120.3 . . ?
C9 C10 C11 119.41(8) . . ?
C9 C10 H10 120.3 . . ?
N12 C33 C29 118.3(3) . . ?
N12 C33 H33 120.8 . . ?
C29 C33 H33 120.8 . . ?
C29 C33 H33A 117.2 . . ?
C29 C33 C38 125.6(4) . . ?
C38 C33 H33A 117.2 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.06(10) . . ?
C21 C20 H20 120.5 . . ?
N7 C6 C5 114.90(8) . . ?
N7 C6 H6A 108.5 . . ?
N7 C6 H6B 108.5 . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.99(9) . . ?
C10 C9 H9 120.5 . . ?
C48 C49 H49 120.5 . . ?
C48 C49 C50 119.00(10) . . ?
C50 C49 H49 120.5 . . ?
C46 C48 H48 120.2 . . ?
C49 C48 C46 119.64(10) . . ?
C49 C48 H48 120.2 . . ?
C35 C36 H36 120.7 . . ?
C37 C36 H36 120.7 . . ?
C37 C36 C35 118.53(10) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 C44 119.17(9) . . ?
C42 C43 H43 120.4 . . ?
N11 C51 C50 116.58(11) . . ?
N11 C51 C52 122.82(10) . . ?
C52 C51 C50 120.60(11) . . ?
N10 C50 C49 122.27(10) . . ?
N10 C50 C51 116.38(10) . . ?
C49 C50 C51 121.36(10) . . ?
C20 C21 H21 120.8 . . ?
C20 C21 C22 118.43(10) . . ?
C22 C21 H21 120.8 . . ?
N9 C22 C21 123.57(11) . . ?
N9 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
N7 C2 C1 113.76(8) . . ?
N7 C2 H2A 108.8 . . ?
N7 C2 H2B 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C51 C52 H52 120.5 . . ?
C51 C52 C53 118.95(13) . . ?
C53 C52 H52 120.5 . . ?
N17 C56 C57 177.75(16) . . ?
N10 C47 C46 123.99(10) . . ?
N10 C47 H47 118.0 . . ?
C46 C47 H47 118.0 . . ?
C34 C35 H35 117.6 . . ?
C36 C35 C34 124.8(4) . . ?
C36 C35 H35A 121.5 . . ?
C36 C35 H35 117.6 . . ?
N14 C35 C36 117.0(4) . . ?
N14 C35 H35A 121.5 . . ?
F4 C64 S2 110.10(8) . . ?
F4 C64 F6 108.49(10) . . ?
F4 C64 F5 108.47(10) . . ?
F6 C64 S2 111.14(8) . . ?
F6 C64 F5 108.59(11) . . ?
F5 C64 S2 109.97(8) . . ?
N010 C60 C61 179.08(16) . . ?
N16 C62 C63 179.80(16) . . ?
N13 C37 C36 118.4(3) . . ?
N13 C37 H37 120.8 . . ?
C36 C37 H37 120.8 . . ?
C36 C37 H37A 117.7 . . ?
C36 C37 C39 124.5(4) . . ?
C39 C37 H37A 117.7 . . ?
N18 C58 C59 179.12(17) . . ?
F8 C69 S3 111.14(8) . . ?
F7 C69 S3 108.74(10) . . ?
F7 C69 F8 108.83(10) . . ?
F9 C69 S3 110.63(9) . . ?
F9 C69 F8 107.97(12) . . ?
F9 C69 F7 109.50(12) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55 C54 H54 120.7 . . ?
C53 C54 H54 120.7 . . ?
C53 C54 C55 118.68(12) . . ?
N11 C55 C54 123.68(14) . . ?
N11 C55 H55 118.2 . . ?
C54 C55 H55 118.2 . . ?
C52 C53 H53 120.6 . . ?
C54 C53 C52 118.74(13) . . ?
C54 C53 H53 120.6 . . ?
F2 C65 S1 110.66(9) . . ?
F3 C65 S1 111.02(10) . . ?
F3 C65 F2 108.72(13) . . ?
F3 C65 F1 108.82(11) . . ?
F1 C65 S1 110.28(11) . . ?
F1 C65 F2 107.24(12) . . ?
F10 C68 S4 111.24(10) . . ?
F10 C68 F11 108.47(13) . . ?
F12 C68 S4 111.70(10) . . ?
F12 C68 F10 108.94(13) . . ?
F12 C68 F11 108.05(13) . . ?
F11 C68 S4 108.35(11) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
F14 C67 S5 107.5(13) . . ?
F15 C67 S5 110.0(13) . . ?
F15 C67 F14 107.2(17) . . ?
F13 C67 S5 111.9(12) . . ?
F13 C67 F14 110.9(18) . . ?
F13 C67 F15 109.2(16) . . ?
O10 S5 C67 104.3(9) . . ?
O10 S5 O9 117.5(10) . . ?
O10 S5 N21 116.8(9) . . ?
O9 S5 C67 104.4(10) . . ?
O9 S5 N21 108.7(10) . . ?
N21 S5 C67 103.2(10) . . ?
S5 N21 S6 123.9(10) . . ?
N21 S6 C66 101.0(9) . . ?
O12 S6 N21 115.6(10) . . ?
O12 S6 C66 105.8(9) . . ?
O11 S6 N21 108.3(9) . . ?
O11 S6 O12 119.2(12) . . ?
O11 S6 C66 104.7(11) . . ?
F18 C66 S6 107.6(14) . . ?
F18 C66 F17 106.7(16) . . ?
F17 C66 S6 110.1(12) . . ?
F16 C66 S6 108.5(13) . . ?
F16 C66 F18 114.7(19) . . ?
F16 C66 F17 109.2(17) . . ?
C019 N14 C35 124.8(6) . . ?
C32 N15 C30 125.7(6) . . ?
C019 C39 H39 123.9 . . ?
C37 C39 C019 112.1(6) . . ?
C37 C39 H39 123.9 . . ?
C32 C38 H38 124.5 . . ?
C33 C38 C32 111.0(6) . . ?
C33 C38 H38 124.5 . . ?

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 N5 C24 C25 -170.80(7) . . . . ?
Fe1 N5 C24 C23 8.83(10) . . . . ?
Fe1 N5 C28 C27 172.90(7) . . . . ?
Fe1 N4 C12 C11 -173.94(7) . . . . ?
Fe1 N4 C8 C7 -8.11(10) . . . . ?
Fe1 N4 C8 C9 172.67(8) . . . . ?
Fe1 N3 C40 C41 -5.30(10) . . . . ?
Fe1 N3 C5 C6 79.51(10) . . . . ?
Fe1 N2 C23 C24 -7.94(11) . . . . ?
Fe1 N2 C3 C4 78.87(9) . . . . ?
Fe1 N1 C1 C2 83.60(9) . . . . ?
Fe1 N1 C7 C8 -2.75(11) . . . . ?
Fe1 N6 C41 C40 1.70(10) . . . . ?
Fe1 N6 C41 C42 -178.39(7) . . . . ?
Fe1 N6 C45 C44 179.81(7) . . . . ?
O3 S2 N19 S1 -10.54(11) . . . . ?
O3 S2 C64 F4 -59.62(9) . . . . ?
O3 S2 C64 F6 -179.86(9) . . . . ?
O3 S2 C64 F5 59.85(10) . . . . ?
N5 C24 C25 C26 -3.23(15) . . . . ?
N5 C24 C23 N2 -0.64(12) . . . . ?
N5 C28 C27 C26 -1.88(14) . . . . ?
N5 C28 C27 C29 178.29(8) . . . . ?
N4 C12 C11 C13 -178.98(8) . . . . ?
N4 C12 C11 C10 1.94(14) . . . . ?
N4 C8 C7 N1 7.29(13) . . . . ?
N4 C8 C9 C10 1.97(15) . . . . ?
N3 C5 C6 N7 -55.26(11) . . . . ?
N2 C3 C4 N7 -56.54(11) . . . . ?
O4 S2 N19 S1 -148.03(8) . . . . ?
O4 S2 C64 F4 65.54(9) . . . . ?
O4 S2 C64 F6 -54.70(10) . . . . ?
O4 S2 C64 F5 -174.99(9) . . . . ?
O7 S4 N20 S3 14.14(12) . . . . ?
O7 S4 C68 F10 57.24(13) . . . . ?
O7 S4 C68 F12 179.21(11) . . . . ?
O7 S4 C68 F11 -61.89(12) . . . . ?
N1 C1 C2 N7 -54.79(11) . . . . ?
N6 C41 C40 N3 2.34(12) . . . . ?
N6 C41 C42 C43 -1.63(15) . . . . ?
O6 S3 N20 S4 28.14(11) . . . . ?
O6 S3 C69 F8 -57.11(11) . . . . ?
O6 S3 C69 F7 62.66(10) . . . . ?
O6 S3 C69 F9 -177.04(10) . . . . ?
O5 S3 N20 S4 163.10(8) . . . . ?
O5 S3 C69 F8 178.55(9) . . . . ?
O5 S3 C69 F7 -61.68(10) . . . . ?
O5 S3 C69 F9 58.61(12) . . . . ?
O1 S1 N19 S2 -16.68(12) . . . . ?
O1 S1 C65 F2 66.29(12) . . . . ?
O1 S1 C65 F3 -172.90(10) . . . . ?
O1 S1 C65 F1 -52.20(11) . . . . ?
O8 S4 N20 S3 -124.67(9) . . . . ?
O8 S4 C68 F10 -177.72(11) . . . . ?
O8 S4 C68 F12 -55.76(13) . . . . ?
O8 S4 C68 F11 63.14(12) . . . . ?
N8 C14 C13 C11 178.07(9) . . . . ?
N8 C14 C13 C15 -1.86(15) . . . . ?
O2 S1 N19 S2 -154.68(9) . . . . ?
O2 S1 C65 F2 -168.55(10) . . . . ?
O2 S1 C65 F3 -47.74(11) . . . . ?
O2 S1 C65 F1 72.96(11) . . . . ?
N9 C18 C17 N8 171.51(9) . . . . ?
N9 C18 C17 C16 -8.27(14) . . . . ?
N9 C18 C19 C20 -1.78(16) . . . . ?
N11 C51 C50 N10 178.85(11) . . . . ?
N11 C51 C50 C49 -1.11(16) . . . . ?
N11 C51 C52 C53 -1.15(18) . . . . ?
C12 N4 C8 C7 175.95(8) . . . . ?
C12 N4 C8 C9 -3.27(13) . . . . ?
C12 C11 C13 C15 38.41(13) . . . . ?
C12 C11 C13 C14 -141.51(10) . . . . ?
C12 C11 C10 C9 -3.21(14) . . . . ?
N19 S2 C64 F4 178.57(8) . . . . ?
N19 S2 C64 F6 58.33(10) . . . . ?
N19 S2 C64 F5 -61.96(10) . . . . ?
N19 S1 C65 F2 -55.54(11) . . . . ?
N19 S1 C65 F3 65.28(11) . . . . ?
N19 S1 C65 F1 -174.02(9) . . . . ?
N13 C019 C34 C35 3.0(13) . . . . ?
N13 C019 C32 N12 164.7(7) . . . . ?
N13 C019 C32 C31 -13.3(7) . . . . ?
C44 C46 C48 C49 179.66(10) . . . . ?
C44 C46 C47 N10 -179.47(11) . . . . ?
C24 N5 C28 C27 -3.40(13) . . . . ?
C16 C15 C13 C11 -178.61(9) . . . . ?
C16 C15 C13 C14 1.31(14) . . . . ?
C019 N13 C37 C36 9.0(8) . . . . ?
C019 C34 C35 C36 1.7(13) . . . . ?
C019 C32 N15 C30 -177.8(6) . . . . ?
C019 C32 C38 C33 -174.2(6) . . . . ?
C18 N9 C22 C21 0.24(18) . . . . ?
C18 C19 C20 C21 0.51(16) . . . . ?
C41 N6 C45 C44 -0.09(13) . . . . ?
C41 C42 C43 C44 0.30(15) . . . . ?
C40 N3 C5 C6 -105.53(10) . . . . ?
C40 C41 C42 C43 178.27(9) . . . . ?
C28 N5 C24 C25 6.01(13) . . . . ?
C28 N5 C24 C23 -174.37(8) . . . . ?
C11 C10 C9 C8 1.37(15) . . . . ?
C34 C019 C32 N12 -11.0(9) . . . . ?
C34 C019 C32 C31 171.0(8) . . . . ?
N20 S3 C69 F8 64.72(11) . . . . ?
N20 S3 C69 F7 -175.51(9) . . . . ?
N20 S3 C69 F9 -55.21(12) . . . . ?
N20 S4 C68 F10 -64.15(12) . . . . ?
N20 S4 C68 F12 57.82(12) . . . . ?
N20 S4 C68 F11 176.72(11) . . . . ?
C45 N6 C41 C40 -178.39(8) . . . . ?
C45 N6 C41 C42 1.52(13) . . . . ?
C45 C44 C46 C48 -38.26(14) . . . . ?
C45 C44 C46 C47 140.76(10) . . . . ?
C45 C44 C43 C42 1.03(15) . . . . ?
C29 C30 N15 C32 -8.7(12) . . . . ?
C29 C33 C38 C32 -7.6(12) . . . . ?
C25 C24 C23 N2 178.97(9) . . . . ?
C25 C26 C27 C28 4.66(14) . . . . ?
C25 C26 C27 C29 -175.52(9) . . . . ?
C27 C26 C25 C24 -2.24(15) . . . . ?
C27 C29 C30 C31 179.1(6) . . . . ?
C27 C29 C30 N15 -175.2(6) . . . . ?
C27 C29 C33 N12 176.9(5) . . . . ?
C27 C29 C33 C38 -176.5(7) . . . . ?
C17 N8 C14 C13 0.55(15) . . . . ?
C17 C16 C15 C13 0.38(15) . . . . ?
C17 C18 C19 C20 177.09(9) . . . . ?
C23 N2 C3 C4 -109.09(9) . . . . ?
C23 C24 C25 C26 177.20(9) . . . . ?
C32 N12 C33 C29 4.7(12) . . . . ?
C32 C019 C34 C35 178.4(6) . . . . ?
C32 C019 N14 C35 -178.2(7) . . . . ?
C32 C019 C39 C37 -174.4(5) . . . . ?
C32 C31 C30 C29 3.1(11) . . . . ?
C5 N3 C40 C41 179.22(8) . . . . ?
C19 C18 C17 N8 -7.44(14) . . . . ?
C19 C18 C17 C16 172.78(9) . . . . ?
C19 C20 C21 C22 1.00(17) . . . . ?
C1 N1 C7 C8 179.26(8) . . . . ?
C8 N4 C12 C11 1.27(13) . . . . ?
C42 C41 C40 N3 -177.57(9) . . . . ?
C3 N2 C23 C24 179.13(8) . . . . ?
C46 C44 C45 N6 179.62(8) . . . . ?
C46 C44 C43 C42 -179.81(9) . . . . ?
C7 N1 C1 C2 -98.63(10) . . . . ?
C7 C8 C9 C10 -177.16(9) . . . . ?
C15 C16 C17 N8 -1.80(15) . . . . ?
C15 C16 C17 C18 177.97(9) . . . . ?
C4 N7 C6 C5 113.66(10) . . . . ?
C4 N7 C2 C1 -73.48(11) . . . . ?
C14 N8 C17 C16 1.33(15) . . . . ?
C14 N8 C17 C18 -178.45(9) . . . . ?
C13 C11 C10 C9 177.74(9) . . . . ?
C30 C31 C32 N12 -1.7(12) . . . . ?
C30 C31 C32 C019 176.3(5) . . . . ?
C30 C29 C27 C28 -45.36(13) . . . . ?
C30 C29 C27 C26 134.82(11) . . . . ?
C30 C29 C33 N12 -3.1(6) . . . . ?
C30 C29 C33 C38 3.4(7) . . . . ?
C10 C11 C13 C15 -142.56(10) . . . . ?
C10 C11 C13 C14 37.52(14) . . . . ?
C33 N12 C32 C019 180.0(6) . . . . ?
C33 N12 C32 C31 -2.2(13) . . . . ?
C33 C29 C27 C28 134.61(10) . . . . ?
C33 C29 C27 C26 -45.20(14) . . . . ?
C33 C29 C30 C31 -0.8(6) . . . . ?
C33 C29 C30 N15 4.8(6) . . . . ?
C20 C21 C22 N9 -1.44(19) . . . . ?
C6 N7 C4 C3 -70.78(12) . . . . ?
C6 N7 C2 C1 112.93(10) . . . . ?
C9 C8 C7 N1 -173.51(9) . . . . ?
C48 C46 C47 N10 -0.40(18) . . . . ?
C48 C49 C50 N10 -0.68(17) . . . . ?
C48 C49 C50 C51 179.29(10) . . . . ?
C36 C35 N14 C019 -5.1(14) . . . . ?
C36 C37 C39 C019 -10.2(10) . . . . ?
C43 C44 C45 N6 -1.18(14) . . . . ?
C43 C44 C46 C48 142.58(11) . . . . ?
C43 C44 C46 C47 -38.39(15) . . . . ?
C51 N11 C55 C54 0.0(2) . . . . ?
C51 C52 C53 C54 0.08(18) . . . . ?
C50 N10 C47 C46 -0.34(19) . . . . ?
C50 C49 C48 C46 -0.10(16) . . . . ?
C50 C51 C52 C53 178.16(10) . . . . ?
C22 N9 C18 C17 -177.53(10) . . . . ?
C22 N9 C18 C19 1.40(16) . . . . ?
C2 N7 C4 C3 115.60(10) . . . . ?
C2 N7 C6 C5 -72.79(12) . . . . ?
C52 C51 C50 N10 -0.50(16) . . . . ?
C52 C51 C50 C49 179.53(11) . . . . ?
C47 N10 C50 C49 0.89(17) . . . . ?
C47 N10 C50 C51 -179.08(10) . . . . ?
C47 C46 C48 C49 0.60(15) . . . . ?
C35 C36 C37 N13 -4.3(4) . . . . ?
C35 C36 C37 C39 5.8(5) . . . . ?
C64 S2 N19 S1 102.33(9) . . . . ?
C37 N13 C019 C34 -8.6(11) . . . . ?
C37 N13 C019 C32 176.1(4) . . . . ?
C37 C36 C35 C34 -1.0(7) . . . . ?
C37 C36 C35 N14 2.3(6) . . . . ?
C69 S3 N20 S4 -86.69(9) . . . . ?
C55 N11 C51 C50 -178.22(11) . . . . ?
C55 N11 C51 C52 1.12(18) . . . . ?
C55 C54 C53 C52 0.91(19) . . . . ?
C53 C54 C55 N11 -1.0(2) . . . . ?
C65 S1 N19 S2 96.03(9) . . . . ?
C68 S4 N20 S3 127.10(9) . . . . ?
C67 S5 N21 S6 -102.1(16) . . . . ?
S5 N21 S6 O12 27.4(19) . . . . ?
S5 N21 S6 O11 164.1(16) . . . . ?
S5 N21 S6 C66 -86.2(16) . . . . ?
O10 S5 N21 S6 12(2) . . . . ?
O9 S5 N21 S6 147.4(15) . . . . ?
N21 S6 C66 F18 179.3(14) . . . . ?
N21 S6 C66 F17 63.4(15) . . . . ?
N21 S6 C66 F16 -56.1(16) . . . . ?
F14 C67 S5 O10 58.0(17) . . . . ?
F14 C67 S5 O9 -65.9(17) . . . . ?
F14 C67 S5 N21 -179.5(15) . . . . ?
F15 C67 S5 O10 -58.5(15) . . . . ?
F15 C67 S5 O9 177.7(15) . . . . ?
F15 C67 S5 N21 64.0(15) . . . . ?
F13 C67 S5 O10 180.0(15) . . . . ?
F13 C67 S5 O9 56.1(17) . . . . ?
F13 C67 S5 N21 -57.5(16) . . . . ?
O12 S6 C66 F18 58.5(17) . . . . ?
O12 S6 C66 F17 -57.4(16) . . . . ?
O12 S6 C66 F16 -176.9(16) . . . . ?
O11 S6 C66 F18 -68.3(17) . . . . ?
O11 S6 C66 F17 175.8(15) . . . . ?
O11 S6 C66 F16 56.3(18) . . . . ?
N14 C019 C32 N15 -179.4(9) . . . . ?
N14 C019 C32 C38 -1.1(9) . . . . ?
N14 C019 C39 C37 7.4(11) . . . . ?
N15 C32 C38 C33 4.1(13) . . . . ?
C39 C019 C32 N15 2.4(8) . . . . ?
C39 C019 C32 C38 -179.3(8) . . . . ?
C39 C019 N14 C35 -0.1(15) . . . . ?
C38 C32 N15 C30 4.0(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.597
_oxdiff_exptl_absorpt_empirical_full_min 0.387
