# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_e19mdj19
_database_code_depnum_ccdc_archive 'CCDC 1980459'
loop_
_audit_author_name
_audit_author_address
'Matthew D Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-01-28 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H52 Cl2 Fe N O4 S'
_chemical_formula_weight         709.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.777(4)
_cell_length_b                   14.448(7)
_cell_length_c                   18.990(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.01(2)
_cell_angle_gamma                90
_cell_volume                     3759(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2804
_cell_measurement_theta_min      3.7610
_cell_measurement_theta_max      26.2620

_exptl_crystal_description       chunk
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             1508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_min  0.31759
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.505
_oxdiff_exptl_absorpt_empirical_full_max 1.574
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 16.1468
_diffrn_reflns_number            15364
_diffrn_reflns_av_unetI/netI     0.1081
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.484
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6631
_reflns_number_gt                4005
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;


_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2017/1 (Sheldrick, 2017)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;

_refine_special_details          
;
Disorder in recrystalisation solvent, CH2CL2,
Cl atoms split over two positions, 70:30.
Methyl groups of one tBu (C29) disordered
over two positions, 60:40.
Bond constraints applied in both cases.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0850P)²+3.7495P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6631
_refine_ls_number_parameters     459
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.1975
_refine_ls_wR_factor_gt          0.1544
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.68098(5) 0.39407(5) 0.57106(3) 0.0231(2) Uani 1 1 d . . . . .
Cl1 Cl 0.8900(10) 0.0966(6) 0.6700(3) 0.096(2) Uani 0.7 1 d D . P A 1
S1 S 0.62283(10) 0.24365(9) 0.61535(6) 0.0273(3) Uani 1 1 d . . . . .
O1 O 0.7063(2) 0.5155(2) 0.54678(16) 0.0235(8) Uani 1 1 d . . . . .
N1 N 0.5636(3) 0.4476(3) 0.59270(19) 0.0219(9) Uani 1 1 d . . . . .
C1 C 0.7013(4) 0.5942(3) 0.5815(2) 0.0249(11) Uani 1 1 d . . . . .
Cl2 Cl 0.9596(4) 0.0912(6) 0.5447(4) 0.155(3) Uani 0.7 1 d D . P A 1
O2 O 0.6371(2) 0.3427(2) 0.47343(15) 0.0229(8) Uani 1 1 d . . . . .
C2 C 0.6291(3) 0.6048(3) 0.6126(2) 0.0238(11) Uani 1 1 d . . . . .
O3 O 0.7652(3) 0.4082(2) 0.69118(17) 0.0315(9) Uani 1 1 d . . . . .
C3 C 0.6219(4) 0.6889(4) 0.6478(2) 0.0283(12) Uani 1 1 d . . . . .
H3 H 0.571450 0.695927 0.666964 0.034 Uiso 1 1 calc R U . . .
O4 O 0.8227(2) 0.3442(2) 0.61327(18) 0.0331(9) Uani 1 1 d . . . . .
C4 C 0.6850(4) 0.7607(4) 0.6551(2) 0.0271(12) Uani 1 1 d . . . . .
C5 C 0.7557(4) 0.7480(4) 0.6222(2) 0.0280(12) Uani 1 1 d . . . . .
H5 H 0.798774 0.797894 0.624964 0.034 Uiso 1 1 calc R U . . .
C6 C 0.7662(4) 0.6671(3) 0.5862(2) 0.0245(11) Uani 1 1 d . . . . .
C7 C 0.6851(4) 0.8501(4) 0.6979(3) 0.0330(13) Uani 1 1 d . . . . .
C8 C 0.6087(4) 0.8478(4) 0.7346(3) 0.0405(15) Uani 1 1 d . . . . .
H8A H 0.623375 0.796755 0.771179 0.061 Uiso 1 1 calc R U . . .
H8B H 0.543702 0.838711 0.695221 0.061 Uiso 1 1 calc R U . . .
H8C H 0.610173 0.906488 0.760906 0.061 Uiso 1 1 calc R U . . .
C9 C 0.7849(4) 0.8648(4) 0.7609(3) 0.0494(16) Uani 1 1 d . . . . .
H9A H 0.802031 0.810307 0.794069 0.074 Uiso 1 1 calc R U . . .
H9B H 0.782695 0.919506 0.790701 0.074 Uiso 1 1 calc R U . . .
H9C H 0.834092 0.873927 0.738428 0.074 Uiso 1 1 calc R U . . .
C10 C 0.6616(4) 0.9330(4) 0.6430(3) 0.0398(14) Uani 1 1 d . . . . .
H10A H 0.662945 0.990222 0.671100 0.060 Uiso 1 1 calc R U . . .
H10B H 0.596574 0.924904 0.603370 0.060 Uiso 1 1 calc R U . . .
H10C H 0.710275 0.936795 0.619455 0.060 Uiso 1 1 calc R U . . .
C11 C 0.8472(4) 0.6576(4) 0.5539(3) 0.0283(12) Uani 1 1 d . . . . .
C12 C 0.9148(4) 0.5777(4) 0.5941(3) 0.0397(14) Uani 1 1 d . . . . .
H12A H 0.967673 0.572645 0.574968 0.059 Uiso 1 1 calc R U . . .
H12B H 0.877511 0.519783 0.584075 0.059 Uiso 1 1 calc R U . . .
H12C H 0.942438 0.589363 0.648901 0.059 Uiso 1 1 calc R U . . .
C13 C 0.8005(4) 0.6384(4) 0.4672(3) 0.0357(13) Uani 1 1 d . . . . .
H13A H 0.852014 0.632864 0.446650 0.054 Uiso 1 1 calc R U . . .
H13B H 0.756865 0.689551 0.441918 0.054 Uiso 1 1 calc R U . . .
H13C H 0.763122 0.580599 0.458248 0.054 Uiso 1 1 calc R U . . .
C14 C 0.9090(4) 0.7451(4) 0.5645(3) 0.0416(14) Uani 1 1 d . . . . .
H14A H 0.941037 0.758760 0.618814 0.062 Uiso 1 1 calc R U . . .
H14B H 0.867038 0.797158 0.538931 0.062 Uiso 1 1 calc R U . . .
H14C H 0.958679 0.735552 0.542547 0.062 Uiso 1 1 calc R U . . .
C15 C 0.5606(4) 0.5334(3) 0.6110(2) 0.0251(11) Uani 1 1 d . . . . .
H15 H 0.507516 0.551190 0.624737 0.030 Uiso 1 1 calc R U . . .
C16 C 0.4878(4) 0.3858(3) 0.5984(3) 0.0275(12) Uani 1 1 d . . . . .
H16A H 0.444177 0.365849 0.546989 0.033 Uiso 1 1 calc R U . . .
H16B H 0.447987 0.419188 0.622122 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5351(4) 0.3015(4) 0.6461(3) 0.0306(12) Uani 1 1 d . . . . .
H17A H 0.483409 0.256842 0.644157 0.037 Uiso 1 1 calc R U . . .
H17B H 0.568397 0.321048 0.699645 0.037 Uiso 1 1 calc R U . . .
C18 C 0.5468(4) 0.1995(4) 0.5217(3) 0.0326(13) Uani 1 1 d . . . . .
H18A H 0.514706 0.141390 0.527396 0.039 Uiso 1 1 calc R U . . .
H18B H 0.495254 0.245163 0.495384 0.039 Uiso 1 1 calc R U . . .
C19 C 0.6075(4) 0.1814(4) 0.4749(2) 0.0259(11) Uani 1 1 d . . . . .
C20 C 0.6496(4) 0.2560(3) 0.4516(2) 0.0245(11) Uani 1 1 d . . . . .
C21 C 0.7017(3) 0.2397(3) 0.4032(2) 0.0223(11) Uani 1 1 d . . . . .
C22 C 0.7092(4) 0.1485(3) 0.3823(2) 0.0264(11) Uani 1 1 d . . . . .
H22 H 0.743351 0.137123 0.349581 0.032 Uiso 1 1 calc R U . . .
C23 C 0.6694(4) 0.0727(4) 0.4063(3) 0.0294(12) Uani 1 1 d . . . . .
C24 C 0.6193(4) 0.0921(4) 0.4534(2) 0.0287(12) Uani 1 1 d . . . . .
H24 H 0.592011 0.042309 0.471546 0.034 Uiso 1 1 calc R U . . .
C25 C 0.7482(4) 0.3192(4) 0.3745(3) 0.0280(12) Uani 1 1 d . . . . .
C26 C 0.6685(4) 0.3869(4) 0.3270(3) 0.0386(14) Uani 1 1 d . . . . .
H26A H 0.619052 0.353271 0.285435 0.058 Uiso 1 1 calc R U . . .
H26B H 0.697731 0.435084 0.306001 0.058 Uiso 1 1 calc R U . . .
H26C H 0.637804 0.415483 0.359305 0.058 Uiso 1 1 calc R U . . .
C27 C 0.8004(4) 0.2844(4) 0.3238(3) 0.0349(13) Uani 1 1 d . . . . .
H27A H 0.853640 0.242844 0.353040 0.052 Uiso 1 1 calc R U . . .
H27B H 0.827102 0.337216 0.305547 0.052 Uiso 1 1 calc R U . . .
H27C H 0.754015 0.250953 0.280411 0.052 Uiso 1 1 calc R U . . .
C28 C 0.8247(4) 0.3712(4) 0.4413(3) 0.0367(14) Uani 1 1 d . . . . .
H28A H 0.792479 0.400792 0.472064 0.055 Uiso 1 1 calc R U . . .
H28B H 0.856396 0.418452 0.421461 0.055 Uiso 1 1 calc R U . . .
H28C H 0.873769 0.327258 0.472693 0.055 Uiso 1 1 calc R U . . .
C29 C 0.6780(4) -0.0251(3) 0.3797(3) 0.0344(13) Uani 1 1 d D . . . .
C30 C 0.6998(10) -0.0941(8) 0.4451(6) 0.048(4) Uani 0.6 1 d D . P B 1
H30A H 0.699788 -0.157082 0.425849 0.071 Uiso 0.6 1 calc R U P B 1
H30B H 0.649660 -0.089043 0.467035 0.071 Uiso 0.6 1 calc R U P B 1
H30C H 0.763931 -0.080498 0.484128 0.071 Uiso 0.6 1 calc R U P B 1
C31 C 0.7455(9) -0.0378(7) 0.3390(6) 0.046(3) Uani 0.6 1 d . . P B 1
H31A H 0.812719 -0.026985 0.374142 0.070 Uiso 0.6 1 calc R U P B 1
H31B H 0.728783 0.006306 0.296803 0.070 Uiso 0.6 1 calc R U P B 1
H31C H 0.739405 -0.101058 0.319162 0.070 Uiso 0.6 1 calc R U P B 1
C32 C 0.5773(5) -0.0542(7) 0.3230(5) 0.048(3) Uani 0.6 1 d D . P B 1
H32A H 0.556912 -0.012105 0.279334 0.073 Uiso 0.6 1 calc R U P B 1
H32B H 0.529787 -0.051638 0.347674 0.073 Uiso 0.6 1 calc R U P B 1
H32C H 0.580744 -0.117519 0.305632 0.073 Uiso 0.6 1 calc R U P B 1
C33 C 0.8756(4) 0.1406(4) 0.5797(2) 0.064(2) Uani 1 1 d D . . . .
H33A H 0.808378 0.127711 0.543591 0.077 Uiso 1 1 calc R U . A 1
H33B H 0.884624 0.208554 0.583098 0.077 Uiso 1 1 calc R U . A 1
C34 C 0.8371(4) 0.3732(4) 0.6800(3) 0.0343(13) Uani 1 1 d . . . . .
C35 C 0.9359(4) 0.3676(5) 0.7407(3) 0.0507(17) Uani 1 1 d . . . . .
H35A H 0.959296 0.303540 0.745524 0.076 Uiso 1 1 calc R U . . .
H35B H 0.932841 0.387889 0.788988 0.076 Uiso 1 1 calc R U . . .
H35C H 0.980836 0.407672 0.727644 0.076 Uiso 1 1 calc R U . . .
Cl1A Cl 0.9972(6) 0.1432(13) 0.5837(11) 0.196(10) Uani 0.3 1 d D . P A 2
Cl2A Cl 0.884(3) 0.0689(15) 0.6574(10) 0.146(10) Uani 0.3 1 d D . P A 2
C30A C 0.7877(5) -0.0414(11) 0.4022(11) 0.062(5) Uani 0.4 1 d D . P B 2
H30D H 0.798107 -0.099754 0.380029 0.092 Uiso 0.4 1 calc R U P B 2
H30E H 0.819143 -0.044696 0.457698 0.092 Uiso 0.4 1 calc R U P B 2
H30F H 0.815962 0.009684 0.383388 0.092 Uiso 0.4 1 calc R U P B 2
C31A C 0.6344(14) -0.0297(11) 0.2968(8) 0.054(4) Uani 0.4 1 d . . P B 2
H31D H 0.641412 -0.092554 0.280075 0.082 Uiso 0.4 1 calc R U P B 2
H31E H 0.667584 0.014134 0.275181 0.082 Uiso 0.4 1 calc R U P B 2
H31F H 0.564959 -0.013794 0.279437 0.082 Uiso 0.4 1 calc R U P B 2
C32A C 0.6461(15) -0.1019(12) 0.4209(11) 0.052(6) Uani 0.4 1 d D . P B 2
H32D H 0.575054 -0.100173 0.405732 0.077 Uiso 0.4 1 calc R U P B 2
H32E H 0.677345 -0.092596 0.475856 0.077 Uiso 0.4 1 calc R U P B 2
H32F H 0.665633 -0.162046 0.407335 0.077 Uiso 0.4 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 O2 1.873(3) . ?
Fe1 O1 1.887(3) . ?
Fe1 O4 2.070(4) . ?
Fe1 N1 2.077(4) . ?
Fe1 O3 2.160(3) . ?
Fe1 C34 2.473(5) . ?
Fe1 S1 2.5904(17) . ?
Cl1 C33 1.766(2) . ?
S1 C17 1.813(5) . ?
S1 C18 1.826(5) . ?
O1 C1 1.330(5) . ?
N1 C15 1.293(6) . ?
N1 C16 1.467(6) . ?
C1 C6 1.404(7) . ?
C1 C2 1.409(6) . ?
Cl2 C33 1.763(2) . ?
O2 C20 1.355(6) . ?
C2 C3 1.409(7) . ?
C2 C15 1.438(7) . ?
O3 C34 1.265(6) . ?
C3 C4 1.367(7) . ?
C3 H3 0.9500 . ?
O4 C34 1.274(6) . ?
C4 C5 1.416(7) . ?
C4 C7 1.524(7) . ?
C5 C6 1.393(7) . ?
C5 H5 0.9500 . ?
C6 C11 1.542(6) . ?
C7 C9 1.526(8) . ?
C7 C8 1.534(7) . ?
C7 C10 1.540(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.528(7) . ?
C11 C12 1.530(7) . ?
C11 C13 1.554(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C16 C17 1.523(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.504(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.384(7) . ?
C19 C20 1.396(7) . ?
C20 C21 1.422(6) . ?
C21 C22 1.392(7) . ?
C21 C25 1.539(7) . ?
C22 C23 1.398(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(7) . ?
C23 C29 1.521(7) . ?
C24 H24 0.9500 . ?
C25 C27 1.527(6) . ?
C25 C26 1.536(7) . ?
C25 C28 1.540(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31A 1.463(14) . ?
C29 C31 1.485(10) . ?
C29 C32A 1.529(2) . ?
C29 C30 1.529(2) . ?
C29 C30A 1.532(2) . ?
C29 C32 1.533(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 Cl2A 1.768(2) . ?
C33 Cl1A 1.770(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.485(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 O1 98.82(13) . . ?
O2 Fe1 O4 99.80(14) . . ?
O1 Fe1 O4 98.86(14) . . ?
O2 Fe1 N1 109.78(14) . . ?
O1 Fe1 N1 87.64(14) . . ?
O4 Fe1 N1 148.39(13) . . ?
O2 Fe1 O3 158.68(14) . . ?
O1 Fe1 O3 94.70(13) . . ?
O4 Fe1 O3 61.67(13) . . ?
N1 Fe1 O3 87.09(14) . . ?
O2 Fe1 C34 130.40(17) . . ?
O1 Fe1 C34 96.29(16) . . ?
O4 Fe1 C34 30.98(15) . . ?
N1 Fe1 C34 117.83(17) . . ?
O3 Fe1 C34 30.76(15) . . ?
O2 Fe1 S1 87.43(10) . . ?
O1 Fe1 S1 168.43(10) . . ?
O4 Fe1 S1 89.58(11) . . ?
N1 Fe1 S1 81.07(12) . . ?
O3 Fe1 S1 82.30(10) . . ?
C34 Fe1 S1 86.86(13) . . ?
C17 S1 C18 102.8(2) . . ?
C17 S1 Fe1 94.72(17) . . ?
C18 S1 Fe1 97.74(17) . . ?
C1 O1 Fe1 128.4(3) . . ?
C15 N1 C16 117.4(4) . . ?
C15 N1 Fe1 121.7(3) . . ?
C16 N1 Fe1 120.4(3) . . ?
O1 C1 C6 120.6(4) . . ?
O1 C1 C2 119.5(4) . . ?
C6 C1 C2 119.9(4) . . ?
C20 O2 Fe1 129.3(3) . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 C15 116.8(4) . . ?
C1 C2 C15 123.4(4) . . ?
C34 O3 Fe1 88.4(3) . . ?
C4 C3 C2 122.2(5) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C34 O4 Fe1 92.2(3) . . ?
C3 C4 C5 116.4(5) . . ?
C3 C4 C7 124.2(5) . . ?
C5 C4 C7 119.4(5) . . ?
C6 C5 C4 124.2(5) . . ?
C6 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C5 C6 C1 117.5(4) . . ?
C5 C6 C11 121.0(4) . . ?
C1 C6 C11 121.5(4) . . ?
C4 C7 C9 110.1(5) . . ?
C4 C7 C8 111.7(4) . . ?
C9 C7 C8 107.8(4) . . ?
C4 C7 C10 110.1(4) . . ?
C9 C7 C10 109.2(5) . . ?
C8 C7 C10 107.9(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C12 108.2(4) . . ?
C14 C11 C6 112.9(4) . . ?
C12 C11 C6 109.2(4) . . ?
C14 C11 C13 107.1(4) . . ?
C12 C11 C13 109.9(4) . . ?
C6 C11 C13 109.5(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C2 126.8(5) . . ?
N1 C15 H15 116.6 . . ?
C2 C15 H15 116.6 . . ?
N1 C16 C17 109.7(4) . . ?
N1 C16 H16A 109.7 . . ?
C17 C16 H16A 109.7 . . ?
N1 C16 H16B 109.7 . . ?
C17 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C16 C17 S1 113.7(3) . . ?
C16 C17 H17A 108.8 . . ?
S1 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
S1 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C19 C18 S1 110.5(3) . . ?
C19 C18 H18A 109.5 . . ?
S1 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
S1 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C24 C19 C20 120.4(4) . . ?
C24 C19 C18 120.3(4) . . ?
C20 C19 C18 119.3(4) . . ?
O2 C20 C19 119.2(4) . . ?
O2 C20 C21 121.4(4) . . ?
C19 C20 C21 119.4(4) . . ?
C22 C21 C20 117.4(4) . . ?
C22 C21 C25 120.8(4) . . ?
C20 C21 C25 121.8(4) . . ?
C21 C22 C23 124.1(4) . . ?
C21 C22 H22 118.0 . . ?
C23 C22 H22 118.0 . . ?
C24 C23 C22 116.3(5) . . ?
C24 C23 C29 122.2(5) . . ?
C22 C23 C29 121.5(4) . . ?
C19 C24 C23 122.3(5) . . ?
C19 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C27 C25 C26 107.3(4) . . ?
C27 C25 C21 112.1(4) . . ?
C26 C25 C21 109.7(4) . . ?
C27 C25 C28 106.9(4) . . ?
C26 C25 C28 109.7(4) . . ?
C21 C25 C28 111.1(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31A C29 C23 110.0(7) . . ?
C31 C29 C23 116.3(5) . . ?
C31A C29 C32A 114.9(11) . . ?
C23 C29 C32A 115.1(10) . . ?
C31 C29 C30 111.3(8) . . ?
C23 C29 C30 110.8(7) . . ?
C31A C29 C30A 106.6(11) . . ?
C23 C29 C30A 105.2(7) . . ?
C32A C29 C30A 104.0(11) . . ?
C31 C29 C32 105.3(7) . . ?
C23 C29 C32 108.0(5) . . ?
C30 C29 C32 104.2(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl2 C33 Cl1 112.0(5) . . ?
Cl2A C33 Cl1A 102.8(13) . . ?
Cl2 C33 H33A 109.2 . . ?
Cl1 C33 H33A 109.2 . . ?
Cl2 C33 H33B 109.2 . . ?
Cl1 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
O3 C34 O4 117.4(5) . . ?
O3 C34 C35 122.3(5) . . ?
O4 C34 C35 120.3(5) . . ?
O3 C34 Fe1 60.8(2) . . ?
O4 C34 Fe1 56.8(3) . . ?
C35 C34 Fe1 173.5(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C30A H30D 109.5 . . ?
C29 C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29 C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29 C31A H31D 109.5 . . ?
C29 C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C29 C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29 C32A H32D 109.5 . . ?
C29 C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C29 C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?

_refine_diff_density_max         0.798
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.092

