# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_ylp-2956
_database_code_depnum_ccdc_archive 'CCDC 1889086'
loop_
_audit_author_name
_audit_author_address
'Lipeng Yan'
;Sichuan University
China
;
_audit_update_record             
;
2019-01-07 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_audit_creation_date             2017-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
'methyl 2-(2,5-diphenylthiophen-3-yl)ferrocenylformate'
_chemical_formula_moiety         'C28 H22 Fe O2 S'
_chemical_formula_sum            'C28 H22 Fe O2 S'
_chemical_formula_weight         478.36
_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'
Fe Fe -1.1336 3.1974 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.2793(3)
_cell_length_b                   20.7357(6)
_cell_length_c                   10.8780(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.681(3)
_cell_angle_gamma                90
_cell_volume                     2242.94(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2619
_cell_measurement_temperature    290.99(10)
_cell_measurement_theta_max      72.3870
_cell_measurement_theta_min      4.2730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.440
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12666
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.593
_diffrn_reflns_theta_min         4.264
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    1.00   75.00   1.0000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000  150.0000 74

#__ type_ start__ end____ width___ exp.time_
  2 omega    7.00  108.00   1.0000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       36.5421   19.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   75.00   1.0000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000 -180.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   90.00   1.0000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       36.5421 -125.0000    0.0000 67

#__ type_ start__ end____ width___ exp.time_
  5 omega  -31.00   53.00   1.0000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega   10.00  104.00   1.0000    6.4600
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   98.00   1.0000   25.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00   91.00   1.0000   25.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 53

#__ type_ start__ end____ width___ exp.time_
  9 omega   90.00  115.00   1.0000   25.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   30.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0429668000
_diffrn_orient_matrix_UB_12      -0.0572541000
_diffrn_orient_matrix_UB_13      -0.0711344000
_diffrn_orient_matrix_UB_21      -0.0357051000
_diffrn_orient_matrix_UB_22      0.0391645000
_diffrn_orient_matrix_UB_23      -0.1245120000
_diffrn_orient_matrix_UB_31      0.1445843000
_diffrn_orient_matrix_UB_32      0.0266916000
_diffrn_orient_matrix_UB_33      0.0302932000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3740
_reflns_number_total             4374
_reflns_odcompleteness_completeness 61.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0700
_refine_ls_restrained_S_all      1.127
_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)+(0.1110P)²+4.5350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2181
_refine_ls_wR_factor_ref         0.2244
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E), C00G(H00G), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V)
2.b Idealised Me refined as rotating group:
 C00W(H00A,H00F,H00H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.39720(7) 0.36785(4) 0.70813(7) 0.0385(3) Uani 1 1 d . . . . .
S002 S 0.89748(12) 0.44674(7) 0.62389(13) 0.0493(3) Uani 1 1 d . . . . .
O003 O 0.5708(4) 0.4106(2) 1.0366(4) 0.0636(11) Uani 1 1 d . . . . .
O004 O 0.7312(4) 0.3992(3) 0.9352(4) 0.0771(15) Uani 1 1 d . . . . .
C005 C 0.5158(5) 0.4340(2) 0.8199(5) 0.0393(10) Uani 1 1 d . . . . .
C006 C 0.7914(5) 0.5256(3) 0.7786(5) 0.0456(11) Uani 1 1 d . . . . .
C007 C 0.5323(5) 0.4378(2) 0.6919(5) 0.0392(10) Uani 1 1 d . . . . .
C008 C 0.6587(5) 0.4315(2) 0.6510(5) 0.0419(10) Uani 1 1 d . . . . .
C009 C 0.6189(5) 0.4133(3) 0.9334(5) 0.0468(11) Uani 1 1 d . . . . .
C00A C 0.7705(5) 0.4701(3) 0.6935(5) 0.0448(11) Uani 1 1 d . . . . .
C00B C 0.6882(6) 0.5685(3) 0.7800(6) 0.0540(13) Uani 1 1 d . . . . .
H00B H 0.6028 0.5618 0.7271 0.065 Uiso 1 1 calc R . . . .
C00C C 0.6777(5) 0.3850(3) 0.5618(5) 0.0440(11) Uani 1 1 d . . . . .
H00C H 0.6107 0.3561 0.5230 0.053 Uiso 1 1 calc R . . . .
C00D C 0.3778(5) 0.4461(3) 0.8144(5) 0.0466(11) Uani 1 1 d . . . . .
H00D H 0.3393 0.4466 0.8831 0.056 Uiso 1 1 calc R . . . .
C00E C 0.3103(5) 0.4572(3) 0.6867(6) 0.0524(13) Uani 1 1 d . . . . .
H00E H 0.2192 0.4662 0.6563 0.063 Uiso 1 1 calc R . . . .
C00F C 0.8566(5) 0.3427(3) 0.4557(5) 0.0469(11) Uani 1 1 d . . . . .
C00G C 0.4039(5) 0.4523(3) 0.6124(5) 0.0483(12) Uani 1 1 d . . . . .
H00G H 0.3844 0.4578 0.5248 0.058 Uiso 1 1 calc R . . . .
C00H C 0.8002(5) 0.3857(3) 0.5370(5) 0.0468(11) Uani 1 1 d . . . . .
C00I C 0.9568(6) 0.3623(3) 0.3984(6) 0.0582(14) Uani 1 1 d . . . . .
H00I H 0.9906 0.4040 0.4123 0.070 Uiso 1 1 calc R . . . .
C00J C 0.9183(6) 0.5384(3) 0.8589(6) 0.0544(13) Uani 1 1 d . . . . .
H00J H 0.9895 0.5109 0.8584 0.065 Uiso 1 1 calc R . . . .
C00K C 0.3017(6) 0.2937(3) 0.7732(6) 0.0602(15) Uani 1 1 d . . . . .
H00K H 0.2550 0.2965 0.8359 0.072 Uiso 1 1 calc R . . . .
C00L C 0.2475(6) 0.3019(3) 0.6427(7) 0.0657(17) Uani 1 1 d . . . . .
H00L H 0.1584 0.3112 0.6027 0.079 Uiso 1 1 calc R . . . .
C00M C 0.7130(7) 0.6217(3) 0.8612(7) 0.0647(16) Uani 1 1 d . . . . .
H00M H 0.6431 0.6501 0.8617 0.078 Uiso 1 1 calc R . . . .
C00N C 0.4407(7) 0.2803(3) 0.7928(7) 0.0619(16) Uani 1 1 d . . . . .
H00N H 0.5012 0.2732 0.8711 0.074 Uiso 1 1 calc R . . . .
C00O C 0.8103(6) 0.2799(3) 0.4350(6) 0.0585(14) Uani 1 1 d . . . . .
H00O H 0.7462 0.2650 0.4751 0.070 Uiso 1 1 calc R . . . .
C00P C 1.0069(7) 0.3217(4) 0.3218(6) 0.0678(18) Uani 1 1 d . . . . .
H00P H 1.0752 0.3356 0.2862 0.081 Uiso 1 1 calc R . . . .
C00Q C 0.9563(7) 0.2605(4) 0.2981(6) 0.0711(19) Uani 1 1 d . . . . .
H00Q H 0.9877 0.2335 0.2437 0.085 Uiso 1 1 calc R . . . .
C00R C 0.4715(8) 0.2795(3) 0.6758(8) 0.0691(18) Uani 1 1 d . . . . .
H00R H 0.5556 0.2713 0.6620 0.083 Uiso 1 1 calc R . . . .
C00S C 0.3541(9) 0.2934(3) 0.5822(6) 0.076(2) Uani 1 1 d . . . . .
H00S H 0.3468 0.2965 0.4954 0.092 Uiso 1 1 calc R . . . .
C00T C 0.8381(7) 0.6332(3) 0.9406(6) 0.0638(16) Uani 1 1 d . . . . .
H00T H 0.8531 0.6689 0.9942 0.077 Uiso 1 1 calc R . . . .
C00U C 0.9397(7) 0.5910(3) 0.9389(6) 0.0674(17) Uani 1 1 d . . . . .
H00U H 1.0246 0.5980 0.9925 0.081 Uiso 1 1 calc R . . . .
C00V C 0.8580(7) 0.2390(3) 0.3554(7) 0.0693(17) Uani 1 1 d . . . . .
H00V H 0.8243 0.1973 0.3405 0.083 Uiso 1 1 calc R . . . .
C00W C 0.6645(8) 0.3883(4) 1.1507(6) 0.0750(19) Uani 1 1 d . . . . .
H00A H 0.6909 0.3448 1.1384 0.112 Uiso 1 1 calc GR . . . .
H00F H 0.6226 0.3895 1.2201 0.112 Uiso 1 1 calc GR . . . .
H00H H 0.7425 0.4156 1.1695 0.112 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 C005 2.023(5) . ?
Fe01 C007 2.047(5) . ?
Fe01 C00D 2.031(5) . ?
Fe01 C00E 2.044(5) . ?
Fe01 C00G 2.048(5) . ?
Fe01 C00K 2.045(5) . ?
Fe01 C00L 2.046(6) . ?
Fe01 C00N 2.034(6) . ?
Fe01 C00R 2.048(6) . ?
Fe01 C00S 2.037(6) . ?
S002 C00A 1.736(5) . ?
S002 C00H 1.737(6) . ?
O003 C009 1.338(7) . ?
O003 C00W 1.441(7) . ?
O004 C009 1.186(7) . ?
C005 C007 1.446(7) . ?
C005 C009 1.472(7) . ?
C005 C00D 1.428(7) . ?
C006 C00A 1.459(8) . ?
C006 C00B 1.387(8) . ?
C006 C00J 1.400(7) . ?
C007 C008 1.482(7) . ?
C007 C00G 1.414(7) . ?
C008 C00A 1.380(7) . ?
C008 C00C 1.417(7) . ?
C00B H00B 0.9300 . ?
C00B C00M 1.396(9) . ?
C00C H00C 0.9300 . ?
C00C C00H 1.353(7) . ?
C00D H00D 0.9300 . ?
C00D C00E 1.405(8) . ?
C00E H00E 0.9300 . ?
C00E C00G 1.408(8) . ?
C00F C00H 1.474(8) . ?
C00F C00I 1.393(8) . ?
C00F C00O 1.385(9) . ?
C00G H00G 0.9300 . ?
C00I H00I 0.9300 . ?
C00I C00P 1.374(9) . ?
C00J H00J 0.9300 . ?
C00J C00U 1.378(9) . ?
C00K H00K 0.9300 . ?
C00K C00L 1.398(9) . ?
C00K C00N 1.418(9) . ?
C00L H00L 0.9300 . ?
C00L C00S 1.425(10) . ?
C00M H00M 0.9300 . ?
C00M C00T 1.376(10) . ?
C00N H00N 0.9300 . ?
C00N C00R 1.387(10) . ?
C00O H00O 0.9300 . ?
C00O C00V 1.389(9) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.370(11) . ?
C00Q H00Q 0.9300 . ?
C00Q C00V 1.389(11) . ?
C00R H00R 0.9300 . ?
C00R C00S 1.397(11) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00U 1.366(10) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00W H00A 0.9600 . ?
C00W H00F 0.9600 . ?
C00W H00H 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
C005 Fe01 C007 41.6(2) . . ?
C005 Fe01 C00D 41.23(19) . . ?
C005 Fe01 C00E 68.5(2) . . ?
C005 Fe01 C00G 68.5(2) . . ?
C005 Fe01 C00K 124.8(2) . . ?
C005 Fe01 C00L 161.3(3) . . ?
C005 Fe01 C00N 107.6(2) . . ?
C005 Fe01 C00R 121.0(3) . . ?
C005 Fe01 C00S 155.9(3) . . ?
C007 Fe01 C00G 40.42(19) . . ?
C007 Fe01 C00R 109.2(2) . . ?
C00D Fe01 C007 69.5(2) . . ?
C00D Fe01 C00E 40.3(2) . . ?
C00D Fe01 C00G 68.1(2) . . ?
C00D Fe01 C00K 106.2(3) . . ?
C00D Fe01 C00L 123.9(3) . . ?
C00D Fe01 C00N 119.8(3) . . ?
C00D Fe01 C00R 155.0(3) . . ?
C00D Fe01 C00S 162.2(3) . . ?
C00E Fe01 C007 68.5(2) . . ?
C00E Fe01 C00G 40.3(2) . . ?
C00E Fe01 C00K 119.1(3) . . ?
C00E Fe01 C00L 107.3(3) . . ?
C00E Fe01 C00R 164.1(3) . . ?
C00G Fe01 C00R 128.0(3) . . ?
C00K Fe01 C007 163.5(2) . . ?
C00K Fe01 C00G 154.2(2) . . ?
C00K Fe01 C00L 40.0(3) . . ?
C00K Fe01 C00R 67.7(3) . . ?
C00L Fe01 C007 155.6(2) . . ?
C00L Fe01 C00G 120.9(2) . . ?
C00L Fe01 C00R 67.9(3) . . ?
C00N Fe01 C007 126.6(2) . . ?
C00N Fe01 C00E 154.2(3) . . ?
C00N Fe01 C00G 164.1(3) . . ?
C00N Fe01 C00K 40.7(3) . . ?
C00N Fe01 C00L 67.7(3) . . ?
C00N Fe01 C00R 39.7(3) . . ?
C00N Fe01 C00S 67.3(3) . . ?
C00S Fe01 C007 121.1(3) . . ?
C00S Fe01 C00E 126.6(3) . . ?
C00S Fe01 C00G 109.6(3) . . ?
C00S Fe01 C00K 67.8(3) . . ?
C00S Fe01 C00L 40.8(3) . . ?
C00S Fe01 C00R 40.0(3) . . ?
C00A S002 C00H 92.7(3) . . ?
C009 O003 C00W 115.3(5) . . ?
C007 C005 Fe01 70.1(3) . . ?
C007 C005 C009 126.0(4) . . ?
C009 C005 Fe01 120.2(4) . . ?
C00D C005 Fe01 69.7(3) . . ?
C00D C005 C007 107.9(4) . . ?
C00D C005 C009 125.7(5) . . ?
C00B C006 C00A 121.6(5) . . ?
C00B C006 C00J 117.8(5) . . ?
C00J C006 C00A 120.6(5) . . ?
C005 C007 Fe01 68.3(3) . . ?
C005 C007 C008 127.6(4) . . ?
C008 C007 Fe01 129.0(3) . . ?
C00G C007 Fe01 69.8(3) . . ?
C00G C007 C005 106.4(4) . . ?
C00G C007 C008 126.0(5) . . ?
C00A C008 C007 124.6(5) . . ?
C00A C008 C00C 112.1(5) . . ?
C00C C008 C007 123.3(4) . . ?
O003 C009 C005 112.0(5) . . ?
O004 C009 O003 122.7(5) . . ?
O004 C009 C005 125.2(5) . . ?
C006 C00A S002 119.4(4) . . ?
C008 C00A S002 110.3(4) . . ?
C008 C00A C006 130.2(5) . . ?
C006 C00B H00B 120.1 . . ?
C006 C00B C00M 119.8(6) . . ?
C00M C00B H00B 120.1 . . ?
C008 C00C H00C 122.4 . . ?
C00H C00C C008 115.2(5) . . ?
C00H C00C H00C 122.4 . . ?
Fe01 C00D H00D 126.1 . . ?
C005 C00D Fe01 69.1(3) . . ?
C005 C00D H00D 126.1 . . ?
C00E C00D Fe01 70.3(3) . . ?
C00E C00D C005 107.9(5) . . ?
C00E C00D H00D 126.1 . . ?
Fe01 C00E H00E 126.5 . . ?
C00D C00E Fe01 69.3(3) . . ?
C00D C00E H00E 125.7 . . ?
C00D C00E C00G 108.5(5) . . ?
C00G C00E Fe01 70.0(3) . . ?
C00G C00E H00E 125.7 . . ?
C00I C00F C00H 122.7(5) . . ?
C00O C00F C00H 119.7(5) . . ?
C00O C00F C00I 117.7(5) . . ?
Fe01 C00G H00G 126.8 . . ?
C007 C00G Fe01 69.7(3) . . ?
C007 C00G H00G 125.3 . . ?
C00E C00G Fe01 69.7(3) . . ?
C00E C00G C007 109.4(5) . . ?
C00E C00G H00G 125.3 . . ?
C00C C00H S002 109.6(4) . . ?
C00C C00H C00F 129.8(5) . . ?
C00F C00H S002 120.5(4) . . ?
C00F C00I H00I 119.1 . . ?
C00P C00I C00F 121.7(6) . . ?
C00P C00I H00I 119.1 . . ?
C006 C00J H00J 119.4 . . ?
C00U C00J C006 121.2(6) . . ?
C00U C00J H00J 119.4 . . ?
Fe01 C00K H00K 126.1 . . ?
C00L C00K Fe01 70.1(3) . . ?
C00L C00K H00K 126.2 . . ?
C00L C00K C00N 107.6(6) . . ?
C00N C00K Fe01 69.2(3) . . ?
C00N C00K H00K 126.2 . . ?
Fe01 C00L H00L 126.1 . . ?
C00K C00L Fe01 70.0(3) . . ?
C00K C00L H00L 126.3 . . ?
C00K C00L C00S 107.4(6) . . ?
C00S C00L Fe01 69.2(3) . . ?
C00S C00L H00L 126.3 . . ?
C00B C00M H00M 119.1 . . ?
C00T C00M C00B 121.7(6) . . ?
C00T C00M H00M 119.1 . . ?
Fe01 C00N H00N 125.1 . . ?
C00K C00N Fe01 70.1(3) . . ?
C00K C00N H00N 125.7 . . ?
C00R C00N Fe01 70.7(3) . . ?
C00R C00N C00K 108.6(6) . . ?
C00R C00N H00N 125.7 . . ?
C00F C00O H00O 119.5 . . ?
C00F C00O C00V 121.0(6) . . ?
C00V C00O H00O 119.5 . . ?
C00I C00P H00P 120.0 . . ?
C00Q C00P C00I 119.9(6) . . ?
C00Q C00P H00P 120.0 . . ?
C00P C00Q H00Q 120.1 . . ?
C00P C00Q C00V 119.9(6) . . ?
C00V C00Q H00Q 120.1 . . ?
Fe01 C00R H00R 126.5 . . ?
C00N C00R Fe01 69.6(4) . . ?
C00N C00R H00R 125.9 . . ?
C00N C00R C00S 108.1(6) . . ?
C00S C00R Fe01 69.6(4) . . ?
C00S C00R H00R 125.9 . . ?
Fe01 C00S H00S 125.3 . . ?
C00L C00S Fe01 69.9(4) . . ?
C00L C00S H00S 125.9 . . ?
C00R C00S Fe01 70.4(4) . . ?
C00R C00S C00L 108.2(6) . . ?
C00R C00S H00S 125.9 . . ?
C00M C00T H00T 120.8 . . ?
C00U C00T C00M 118.4(6) . . ?
C00U C00T H00T 120.8 . . ?
C00J C00U H00U 119.5 . . ?
C00T C00U C00J 121.0(6) . . ?
C00T C00U H00U 119.5 . . ?
C00O C00V H00V 120.1 . . ?
C00Q C00V C00O 119.7(7) . . ?
C00Q C00V H00V 120.1 . . ?
O003 C00W H00A 109.5 . . ?
O003 C00W H00F 109.5 . . ?
O003 C00W H00H 109.5 . . ?
H00A C00W H00F 109.5 . . ?
H00A C00W H00H 109.5 . . ?
H00F C00W H00H 109.5 . . ?

_olex2_date_sample_data_collection 2017-12-19
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethyl acetate and petroleum ether'
_chemical_compound_source        'Obtained by synthesis'
####################################################################### 
# 
# 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_190615_s1_ylp
_database_code_depnum_ccdc_archive 'CCDC 1939363'
loop_
_audit_author_name
_audit_author_address
'Lipeng Yan'
;Sichuan University
China
;
_audit_update_record             
;
2019-07-09 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_audit_creation_date             2019-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H29 Fe N O, H O0.5'
_chemical_formula_sum            'C32 H30 Fe N O1.50'
_chemical_formula_weight         508.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         C340
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.4843(5)
_cell_length_b                   14.5316(6)
_cell_length_c                   26.5664(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5205.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4826
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7320
_cell_measurement_theta_min      3.4800
_shelx_estimated_absorpt_T_max   0.863
_shelx_estimated_absorpt_T_min   0.816
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23593
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         3.067
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00 -10.00   0.50   60.00    --  -14.81  77.00-180.00   64
  2  ω      7.00  52.00   0.50   60.00    --  -14.81  77.00-180.00   90
  3  ω    -10.00  84.00   0.50   60.00    --   16.92  77.00  90.00  188
  4  ω     53.00  83.00   0.50   60.00    --   16.92  77.00 -30.00   60
  5  ω     52.00  79.00   0.50   60.00    --   16.92  77.00 -60.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0169089000
_diffrn_orient_matrix_UB_12      -0.0001589000
_diffrn_orient_matrix_UB_13      -0.0252859000
_diffrn_orient_matrix_UB_21      -0.0495306000
_diffrn_orient_matrix_UB_22      0.0050807000
_diffrn_orient_matrix_UB_23      0.0085212000
_diffrn_orient_matrix_UB_31      0.0050803000
_diffrn_orient_matrix_UB_32      0.0485571000
_diffrn_orient_matrix_UB_33      -0.0010154000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3406
_reflns_number_total             5325
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1091
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.72845(3) 0.66149(2) 0.22746(2) 0.04357(14) Uani 1 1 d . . . . .
O1 O 0.90728(13) 0.59983(12) 0.31899(6) 0.0556(5) Uani 1 1 d . . . . .
N1 N 0.90621(15) 0.73713(15) 0.35799(7) 0.0468(5) Uani 1 1 d . . . . .
C1 C 0.8852(2) 0.83532(18) 0.36016(11) 0.0583(8) Uani 1 1 d . . . . .
H1A H 0.8425 0.8482 0.3887 0.070 Uiso 1 1 calc R . . . .
H1B H 0.8509 0.8541 0.3298 0.070 Uiso 1 1 calc R . . . .
C2 C 0.9804(2) 0.8889(2) 0.36524(10) 0.0675(8) Uani 1 1 d . . . . .
H2A H 0.9652 0.9538 0.3689 0.081 Uiso 1 1 calc R . . . .
H2B H 1.0196 0.8812 0.3349 0.081 Uiso 1 1 calc R . . . .
C3 C 1.0398(2) 0.8568(3) 0.41030(12) 0.0826(11) Uani 1 1 d . . . . .
H3A H 1.1033 0.8882 0.4107 0.099 Uiso 1 1 calc R . . . .
H3B H 1.0047 0.8729 0.4409 0.099 Uiso 1 1 calc R . . . .
C4 C 1.0566(2) 0.7540(2) 0.40891(11) 0.0719(9) Uani 1 1 d . . . . .
H4A H 1.0875 0.7347 0.4401 0.086 Uiso 1 1 calc R . . . .
H4B H 1.1016 0.7394 0.3816 0.086 Uiso 1 1 calc R . . . .
C5 C 0.9601(2) 0.7014(2) 0.40168(9) 0.0625(8) Uani 1 1 d . . . . .
H5A H 0.9744 0.6366 0.3967 0.075 Uiso 1 1 calc R . . . .
H5B H 0.9193 0.7074 0.4316 0.075 Uiso 1 1 calc R . . . .
C6 C 0.87875(17) 0.68042(17) 0.32053(8) 0.0394(6) Uani 1 1 d . . . . .
C7 C 0.81404(16) 0.72154(16) 0.28056(8) 0.0357(5) Uani 1 1 d . . . . .
C8 C 0.71413(16) 0.75354(15) 0.28489(8) 0.0349(5) Uani 1 1 d . . . . .
C9 C 0.68815(19) 0.79503(17) 0.23812(8) 0.0431(6) Uani 1 1 d . . . . .
H9 H 0.6270 0.8209 0.2302 0.052 Uiso 1 1 calc R . . . .
C10 C 0.77084(19) 0.79007(19) 0.20602(10) 0.0541(7) Uani 1 1 d . . . . .
H10 H 0.7739 0.8129 0.1733 0.065 Uiso 1 1 calc R . . . .
C11 C 0.84814(18) 0.74488(19) 0.23159(8) 0.0494(7) Uani 1 1 d . . . . .
H11 H 0.9108 0.7324 0.2187 0.059 Uiso 1 1 calc R . . . .
C12 C 0.7350(3) 0.5231(2) 0.23738(17) 0.0894(12) Uani 1 1 d . . . . .
H12 H 0.7710 0.4934 0.2624 0.107 Uiso 1 1 calc R . . . .
C13 C 0.6361(2) 0.5528(2) 0.24084(13) 0.0724(9) Uani 1 1 d . . . . .
H13 H 0.5943 0.5449 0.2683 0.087 Uiso 1 1 calc R . . . .
C14 C 0.6115(2) 0.5967(2) 0.19518(13) 0.0764(10) Uani 1 1 d . . . . .
H14 H 0.5509 0.6238 0.1876 0.092 Uiso 1 1 calc R . . . .
C15 C 0.6933(3) 0.5923(3) 0.16353(13) 0.0979(13) Uani 1 1 d . . . . .
H15 H 0.6973 0.6155 0.1310 0.117 Uiso 1 1 calc R . . . .
C16 C 0.7693(3) 0.5463(3) 0.18994(19) 0.1063(15) Uani 1 1 d . . . . .
H16 H 0.8323 0.5336 0.1775 0.128 Uiso 1 1 calc R . . . .
C17 C 0.64882(16) 0.74672(15) 0.32951(8) 0.0350(5) Uani 1 1 d . . . . .
C18 C 0.67038(17) 0.67507(17) 0.36481(8) 0.0386(6) Uani 1 1 d . . . . .
C19 C 0.69186(18) 0.61512(18) 0.39362(9) 0.0430(6) Uani 1 1 d . . . . .
C20 C 0.71434(17) 0.54495(16) 0.42994(8) 0.0395(6) Uani 1 1 d . . . . .
C21 C 0.79698(19) 0.48900(18) 0.42457(9) 0.0516(7) Uani 1 1 d . . . . .
H21 H 0.8384 0.4960 0.3968 0.062 Uiso 1 1 calc R . . . .
C22 C 0.8177(2) 0.42293(19) 0.46041(10) 0.0642(8) Uani 1 1 d . . . . .
H22 H 0.8734 0.3858 0.4569 0.077 Uiso 1 1 calc R . . . .
C23 C 0.7567(2) 0.41177(19) 0.50116(11) 0.0614(8) Uani 1 1 d . . . . .
H23 H 0.7712 0.3671 0.5251 0.074 Uiso 1 1 calc R . . . .
C24 C 0.6745(2) 0.46588(19) 0.50675(10) 0.0573(7) Uani 1 1 d . . . . .
H24 H 0.6330 0.4577 0.5343 0.069 Uiso 1 1 calc R . . . .
C25 C 0.65339(19) 0.53245(19) 0.47149(9) 0.0507(7) Uani 1 1 d . . . . .
H25 H 0.5977 0.5694 0.4755 0.061 Uiso 1 1 calc R . . . .
C26 C 0.57463(17) 0.80804(17) 0.33596(8) 0.0405(6) Uani 1 1 d . . . . .
H26 H 0.5690 0.8514 0.3104 0.049 Uiso 1 1 calc R . . . .
C27 C 0.50158(17) 0.81784(18) 0.37637(8) 0.0411(6) Uani 1 1 d . . . . .
C28 C 0.48204(19) 0.75309(19) 0.41343(9) 0.0546(7) Uani 1 1 d . . . . .
H28 H 0.5152 0.6970 0.4128 0.065 Uiso 1 1 calc R . . . .
C29 C 0.4143(2) 0.7704(2) 0.45115(10) 0.0657(8) Uani 1 1 d . . . . .
H29 H 0.4031 0.7265 0.4760 0.079 Uiso 1 1 calc R . . . .
C30 C 0.3638(3) 0.8512(3) 0.45210(11) 0.0847(11) Uani 1 1 d . . . . .
H30 H 0.3180 0.8627 0.4775 0.102 Uiso 1 1 calc R . . . .
C31 C 0.3803(3) 0.9151(3) 0.41578(12) 0.1073(15) Uani 1 1 d . . . . .
H31 H 0.3454 0.9703 0.4162 0.129 Uiso 1 1 calc R . . . .
C32 C 0.4488(2) 0.8987(2) 0.37818(10) 0.0732(10) Uani 1 1 d . . . . .
H32 H 0.4594 0.9432 0.3536 0.088 Uiso 1 1 calc R . . . .
O2 O 1.0000 0.4805(2) 0.2500 0.0627(8) Uani 1 2 d S T P . .
H2 H 0.967(2) 0.518(2) 0.2692(10) 0.093(12) Uiso 1 1 d . . . . .


_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 C7 2.021(2) . ?
Fe1 C8 2.038(2) . ?
Fe1 C9 2.035(2) . ?
Fe1 C10 2.035(3) . ?
Fe1 C11 2.021(3) . ?
Fe1 C12 2.029(3) . ?
Fe1 C13 2.043(3) . ?
Fe1 C14 2.027(3) . ?
Fe1 C15 2.030(3) . ?
Fe1 C16 2.024(3) . ?
O1 C6 1.233(3) . ?
N1 C1 1.456(3) . ?
N1 C5 1.465(3) . ?
N1 C6 1.344(3) . ?
C1 C2 1.506(4) . ?
C2 C3 1.514(4) . ?
C3 C4 1.511(4) . ?
C4 C5 1.522(4) . ?
C6 C7 1.499(3) . ?
C7 C8 1.430(3) . ?
C7 C11 1.421(3) . ?
C8 C9 1.425(3) . ?
C8 C17 1.480(3) . ?
C9 C10 1.406(3) . ?
C10 C11 1.407(3) . ?
C12 C13 1.404(4) . ?
C12 C16 1.384(5) . ?
C13 C14 1.410(4) . ?
C14 C15 1.389(4) . ?
C15 C16 1.410(5) . ?
C17 C18 1.431(3) . ?
C17 C26 1.351(3) . ?
C18 C19 1.195(3) . ?
C19 C20 1.436(3) . ?
C20 C21 1.387(3) . ?
C20 C25 1.388(3) . ?
C21 C22 1.381(3) . ?
C22 C23 1.370(4) . ?
C23 C24 1.366(3) . ?
C24 C25 1.376(3) . ?
C26 C27 1.464(3) . ?
C27 C28 1.387(3) . ?
C27 C32 1.375(3) . ?
C28 C29 1.379(3) . ?
C29 C30 1.358(4) . ?
C30 C31 1.358(4) . ?
C31 C32 1.381(4) . ?

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
C7 Fe1 C8 41.25(8) . . ?
C7 Fe1 C9 69.12(9) . . ?
C7 Fe1 C10 68.81(10) . . ?
C7 Fe1 C11 41.17(8) . . ?
C7 Fe1 C12 108.20(12) . . ?
C7 Fe1 C13 124.11(12) . . ?
C7 Fe1 C14 160.09(12) . . ?
C7 Fe1 C15 158.65(14) . . ?
C7 Fe1 C16 123.06(13) . . ?
C8 Fe1 C13 108.64(12) . . ?
C9 Fe1 C8 40.95(8) . . ?
C9 Fe1 C10 40.41(9) . . ?
C9 Fe1 C13 123.40(12) . . ?
C10 Fe1 C8 68.50(10) . . ?
C10 Fe1 C13 158.42(12) . . ?
C11 Fe1 C8 69.00(9) . . ?
C11 Fe1 C9 68.53(10) . . ?
C11 Fe1 C10 40.58(10) . . ?
C11 Fe1 C12 123.50(13) . . ?
C11 Fe1 C13 160.22(12) . . ?
C11 Fe1 C14 157.32(12) . . ?
C11 Fe1 C15 121.92(14) . . ?
C11 Fe1 C16 107.77(14) . . ?
C12 Fe1 C8 123.86(14) . . ?
C12 Fe1 C9 159.75(15) . . ?
C12 Fe1 C10 158.98(15) . . ?
C12 Fe1 C13 40.35(12) . . ?
C12 Fe1 C15 68.18(16) . . ?
C14 Fe1 C8 123.22(12) . . ?
C14 Fe1 C9 107.10(12) . . ?
C14 Fe1 C10 121.78(13) . . ?
C14 Fe1 C12 68.20(13) . . ?
C14 Fe1 C13 40.54(12) . . ?
C14 Fe1 C15 40.03(13) . . ?
C15 Fe1 C8 158.31(14) . . ?
C15 Fe1 C9 121.75(14) . . ?
C15 Fe1 C10 106.61(15) . . ?
C15 Fe1 C13 67.68(15) . . ?
C16 Fe1 C8 159.56(16) . . ?
C16 Fe1 C9 158.36(18) . . ?
C16 Fe1 C10 123.00(18) . . ?
C16 Fe1 C12 39.93(16) . . ?
C16 Fe1 C13 67.17(16) . . ?
C16 Fe1 C14 67.62(14) . . ?
C16 Fe1 C15 40.71(15) . . ?
C1 N1 C5 114.4(2) . . ?
C6 N1 C1 125.2(2) . . ?
C6 N1 C5 120.4(2) . . ?
N1 C1 C2 110.1(2) . . ?
C1 C2 C3 111.3(3) . . ?
C4 C3 C2 111.3(2) . . ?
C3 C4 C5 111.8(3) . . ?
N1 C5 C4 110.2(2) . . ?
O1 C6 N1 121.4(2) . . ?
O1 C6 C7 122.5(2) . . ?
N1 C6 C7 116.1(2) . . ?
C6 C7 Fe1 130.91(17) . . ?
C8 C7 Fe1 70.03(12) . . ?
C8 C7 C6 128.41(19) . . ?
C11 C7 Fe1 69.44(14) . . ?
C11 C7 C6 123.7(2) . . ?
C11 C7 C8 107.5(2) . . ?
C7 C8 Fe1 68.72(12) . . ?
C7 C8 C17 127.10(19) . . ?
C9 C8 Fe1 69.41(13) . . ?
C9 C8 C7 107.41(19) . . ?
C9 C8 C17 125.5(2) . . ?
C17 C8 Fe1 127.73(16) . . ?
C8 C9 Fe1 69.64(13) . . ?
C10 C9 Fe1 69.81(15) . . ?
C10 C9 C8 108.2(2) . . ?
C9 C10 Fe1 69.78(15) . . ?
C9 C10 C11 108.6(2) . . ?
C11 C10 Fe1 69.17(16) . . ?
C7 C11 Fe1 69.40(14) . . ?
C10 C11 Fe1 70.25(15) . . ?
C10 C11 C7 108.3(2) . . ?
C13 C12 Fe1 70.33(18) . . ?
C16 C12 Fe1 69.8(2) . . ?
C16 C12 C13 107.6(3) . . ?
C12 C13 Fe1 69.33(19) . . ?
C12 C13 C14 107.8(3) . . ?
C14 C13 Fe1 69.16(18) . . ?
C13 C14 Fe1 70.30(16) . . ?
C15 C14 Fe1 70.07(18) . . ?
C15 C14 C13 108.2(3) . . ?
C14 C15 Fe1 69.90(17) . . ?
C14 C15 C16 107.3(4) . . ?
C16 C15 Fe1 69.44(18) . . ?
C12 C16 Fe1 70.24(19) . . ?
C12 C16 C15 109.0(3) . . ?
C15 C16 Fe1 69.85(19) . . ?
C18 C17 C8 116.92(19) . . ?
C26 C17 C8 119.9(2) . . ?
C26 C17 C18 123.2(2) . . ?
C19 C18 C17 177.6(2) . . ?
C18 C19 C20 177.2(3) . . ?
C21 C20 C19 121.1(2) . . ?
C21 C20 C25 118.7(2) . . ?
C25 C20 C19 120.1(2) . . ?
C22 C21 C20 119.9(2) . . ?
C23 C22 C21 120.4(3) . . ?
C24 C23 C22 120.3(3) . . ?
C23 C24 C25 119.9(2) . . ?
C24 C25 C20 120.7(2) . . ?
C17 C26 C27 131.0(2) . . ?
C28 C27 C26 125.6(2) . . ?
C32 C27 C26 117.2(2) . . ?
C32 C27 C28 117.2(2) . . ?
C29 C28 C27 121.2(3) . . ?
C30 C29 C28 120.2(3) . . ?
C31 C30 C29 119.7(3) . . ?
C30 C31 C32 120.4(3) . . ?
C27 C32 C31 121.3(3) . . ?

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 C7 C8 C9 -58.83(16) . . . . ?
Fe1 C7 C8 C17 121.9(2) . . . . ?
Fe1 C7 C11 C10 59.7(2) . . . . ?
Fe1 C8 C9 C10 -59.37(18) . . . . ?
Fe1 C8 C17 C18 66.3(3) . . . . ?
Fe1 C8 C17 C26 -115.3(2) . . . . ?
Fe1 C9 C10 C11 -58.4(2) . . . . ?
Fe1 C10 C11 C7 -59.18(19) . . . . ?
Fe1 C12 C13 C14 58.6(2) . . . . ?
Fe1 C12 C16 C15 -59.3(3) . . . . ?
Fe1 C13 C14 C15 60.0(2) . . . . ?
Fe1 C14 C15 C16 59.6(2) . . . . ?
Fe1 C15 C16 C12 59.5(3) . . . . ?
O1 C6 C7 Fe1 17.9(3) . . . . ?
O1 C6 C7 C8 114.3(3) . . . . ?
O1 C6 C7 C11 -73.2(3) . . . . ?
N1 C1 C2 C3 -55.3(3) . . . . ?
N1 C6 C7 Fe1 -163.49(17) . . . . ?
N1 C6 C7 C8 -67.2(3) . . . . ?
N1 C6 C7 C11 105.4(3) . . . . ?
C1 N1 C5 C4 -56.3(3) . . . . ?
C1 N1 C6 O1 173.0(2) . . . . ?
C1 N1 C6 C7 -5.6(3) . . . . ?
C1 C2 C3 C4 53.5(3) . . . . ?
C2 C3 C4 C5 -51.9(4) . . . . ?
C3 C4 C5 N1 52.1(3) . . . . ?
C5 N1 C1 C2 58.1(3) . . . . ?
C5 N1 C6 O1 -8.2(4) . . . . ?
C5 N1 C6 C7 173.2(2) . . . . ?
C6 N1 C1 C2 -123.1(3) . . . . ?
C6 N1 C5 C4 124.8(3) . . . . ?
C6 C7 C8 Fe1 -127.0(2) . . . . ?
C6 C7 C8 C9 174.2(2) . . . . ?
C6 C7 C8 C17 -5.0(4) . . . . ?
C6 C7 C11 Fe1 126.2(2) . . . . ?
C6 C7 C11 C10 -174.1(2) . . . . ?
C7 C8 C9 Fe1 58.40(16) . . . . ?
C7 C8 C9 C10 -1.0(3) . . . . ?
C7 C8 C17 C18 -24.3(3) . . . . ?
C7 C8 C17 C26 154.1(2) . . . . ?
C8 C7 C11 Fe1 -59.94(16) . . . . ?
C8 C7 C11 C10 -0.2(3) . . . . ?
C8 C9 C10 Fe1 59.27(17) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C8 C17 C26 C27 -178.8(2) . . . . ?
C9 C8 C17 C18 156.6(2) . . . . ?
C9 C8 C17 C26 -25.0(4) . . . . ?
C9 C10 C11 Fe1 58.80(19) . . . . ?
C9 C10 C11 C7 -0.4(3) . . . . ?
C11 C7 C8 Fe1 59.56(17) . . . . ?
C11 C7 C8 C9 0.7(3) . . . . ?
C11 C7 C8 C17 -178.5(2) . . . . ?
C12 C13 C14 Fe1 -58.7(2) . . . . ?
C12 C13 C14 C15 1.3(4) . . . . ?
C13 C12 C16 Fe1 60.5(2) . . . . ?
C13 C12 C16 C15 1.2(4) . . . . ?
C13 C14 C15 Fe1 -60.2(2) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C14 C15 C16 Fe1 -59.9(2) . . . . ?
C14 C15 C16 C12 -0.4(4) . . . . ?
C16 C12 C13 Fe1 -60.2(3) . . . . ?
C16 C12 C13 C14 -1.6(4) . . . . ?
C17 C8 C9 Fe1 -122.3(2) . . . . ?
C17 C8 C9 C10 178.3(2) . . . . ?
C17 C26 C27 C28 -12.8(4) . . . . ?
C17 C26 C27 C32 166.2(3) . . . . ?
C18 C17 C26 C27 -0.6(4) . . . . ?
C19 C20 C21 C22 179.1(2) . . . . ?
C19 C20 C25 C24 -179.5(2) . . . . ?
C20 C21 C22 C23 0.5(4) . . . . ?
C21 C20 C25 C24 0.1(4) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C23 C24 C25 C20 0.5(4) . . . . ?
C25 C20 C21 C22 -0.5(4) . . . . ?
C26 C27 C28 C29 177.4(3) . . . . ?
C26 C27 C32 C31 -178.2(3) . . . . ?
C27 C28 C29 C30 1.2(5) . . . . ?
C28 C27 C32 C31 0.9(5) . . . . ?
C28 C29 C30 C31 -0.1(5) . . . . ?
C29 C30 C31 C32 -0.5(6) . . . . ?
C30 C31 C32 C27 0.1(6) . . . . ?
C32 C27 C28 C29 -1.6(4) . . . . ?

_olex2_date_sample_data_collection 2009-06-08
_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 1.142
_oxdiff_exptl_absorpt_empirical_full_min 0.852
####################################################################### 
# 
# 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_ylp-0102
_database_code_depnum_ccdc_archive 'CCDC 1939372'
loop_
_audit_author_name
_audit_author_address
'Lipeng Yan'
;Sichuan University
China
;
_audit_update_record             
;
2019-07-09 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_audit_creation_date             2018-01-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H27 Fe N O S'
_chemical_formula_sum            'C34 H27 Fe N O S'
_chemical_formula_weight         553.47
_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'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.89899(10)
_cell_length_b                   15.8901(2)
_cell_length_c                   19.5785(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.0681(12)
_cell_angle_gamma                90
_cell_volume                     2747.48(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5919
_cell_measurement_temperature    293.06(10)
_cell_measurement_theta_max      72.4780
_cell_measurement_theta_min      5.3200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.317
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull orangish yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15337
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.595
_diffrn_reflns_theta_min         4.551
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.06(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    1.00   75.00   1.0000    3.7650
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000 -120.0000 74

#__ type_ start__ end____ width___ exp.time_
  2 omega  -31.00   63.00   1.0000    3.7650
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -77.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega   23.00   90.00   1.0000    3.7650
omega____ theta____ kappa____ phi______ frames
    -       36.5421 -125.0000 -180.0000 67

#__ type_ start__ end____ width___ exp.time_
  4 omega   20.00  104.00   1.0000    3.7650
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega  -33.00   55.00   1.0000    3.7650
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -38.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega   20.00  104.00   1.0000    3.7650
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega  100.00  178.00   1.0000   15.0600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
  8 omega   41.00  126.00   1.0000   15.0600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -150.0000 85

#__ type_ start__ end____ width___ exp.time_
  9 omega   87.00  178.00   1.0000   15.0600
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00  116.00   1.0000   15.0600
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 78

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   91.00   1.0000   15.0600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   91.00   1.0000   15.0600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00  109.00   1.0000   15.0600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   60.0000 70

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00  109.00   1.0000   15.0600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  150.0000 70

#__ type_ start__ end____ width___ exp.time_
 15 omega    2.00   29.00   1.0000    3.7650
omega____ theta____ kappa____ phi______ frames
    -       36.5421   91.0000  -74.7213 27

#__ type_ start__ end____ width___ exp.time_
 16 omega  -33.00   43.00   1.0000    3.7650
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -38.0000  -90.0000 76

#__ type_ start__ end____ width___ exp.time_
 17 omega   10.00  104.00   1.0000    3.7650
omega____ theta____ kappa____ phi______ frames
    -       36.5421   77.0000 -180.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0271606000
_diffrn_orient_matrix_UB_12      0.0818469000
_diffrn_orient_matrix_UB_13      0.0418845000
_diffrn_orient_matrix_UB_21      0.0944438000
_diffrn_orient_matrix_UB_22      -0.0491560000
_diffrn_orient_matrix_UB_23      0.0580539000
_diffrn_orient_matrix_UB_31      0.1441539000
_diffrn_orient_matrix_UB_32      0.0167815000
_diffrn_orient_matrix_UB_33      -0.0340981000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4406
_reflns_number_total             5337
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0970P)²+0.1060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1473
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012)
2.b Idealised Me refined as rotating group:
 C00V(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.60103(4) 0.81983(3) 0.53886(2) 0.03841(15) Uani 1 1 d . . . . .
S002 S 0.19555(9) 0.54893(5) 0.51901(4) 0.0502(2) Uani 1 1 d . . . . .
O003 O 0.2958(2) 0.93443(12) 0.56657(11) 0.0490(5) Uani 1 1 d . . . . .
N004 N 0.1203(2) 0.87098(15) 0.48984(12) 0.0455(5) Uani 1 1 d . . . . .
C005 C 0.3354(3) 0.68818(16) 0.50699(14) 0.0390(5) Uani 1 1 d . . . . .
C006 C 0.3062(3) 0.61318(17) 0.47385(14) 0.0426(6) Uani 1 1 d . . . . .
C007 C 0.1891(3) 0.62279(18) 0.58363(14) 0.0450(6) Uani 1 1 d . . . . .
C008 C 0.3931(3) 0.84509(17) 0.48676(13) 0.0362(5) Uani 1 1 d . . . . .
C009 C 0.1107(3) 0.60652(19) 0.64429(14) 0.0469(6) Uani 1 1 d . . . . .
C00A C 0.0764(3) 0.82342(19) 0.42975(16) 0.0480(7) Uani 1 1 d . . . . .
C00B C 0.3529(3) 0.58429(18) 0.40737(14) 0.0438(6) Uani 1 1 d . . . . .
C00C C 0.2579(3) 0.88269(16) 0.51247(13) 0.0387(5) Uani 1 1 d . . . . .
C00D C 0.4145(4) 0.5050(2) 0.40103(17) 0.0603(8) Uani 1 1 d . . . . .
H00D H 0.4209 0.4676 0.4378 0.072 Uiso 1 1 calc R . . . .
C00E C 0.5618(3) 0.74887(18) 0.45153(13) 0.0426(6) Uani 1 1 d . . . . .
H00E H 0.6103 0.6987 0.4432 0.051 Uiso 1 1 calc R . . . .
C00F C 0.4248(3) 0.75633(16) 0.48257(13) 0.0362(5) Uani 1 1 d . . . . .
C00G C 0.2677(3) 0.69275(17) 0.56928(14) 0.0414(6) Uani 1 1 d . . . . .
H00G H 0.2766 0.7398 0.5978 0.050 Uiso 1 1 calc R . . . .
C00H C -0.0662(4) 0.7096(3) 0.3736(3) 0.0799(12) Uani 1 1 d . . . . .
H00H H -0.1243 0.6613 0.3764 0.096 Uiso 1 1 calc R . . . .
C00I C 0.5085(3) 0.89040(17) 0.45737(13) 0.0409(6) Uani 1 1 d . . . . .
H00I H 0.5151 0.9485 0.4532 0.049 Uiso 1 1 calc R . . . .
C00J C -0.0104(3) 0.7513(2) 0.43324(18) 0.0594(8) Uani 1 1 d . . . . .
H00J H -0.0309 0.7311 0.4757 0.071 Uiso 1 1 calc R . . . .
C00K C 0.3405(3) 0.6379(2) 0.35126(15) 0.0501(7) Uani 1 1 d . . . . .
H00K H 0.2975 0.6909 0.3547 0.060 Uiso 1 1 calc R . . . .
C00L C 0.6113(3) 0.83042(18) 0.43568(13) 0.0432(6) Uani 1 1 d . . . . .
H00L H 0.6968 0.8427 0.4146 0.052 Uiso 1 1 calc R . . . .
C00M C 0.1056(5) 0.8520(3) 0.36565(18) 0.0717(10) Uani 1 1 d . . . . .
H00M H 0.1636 0.9002 0.3624 0.086 Uiso 1 1 calc R . . . .
C00N C 0.4665(5) 0.4813(3) 0.3402(2) 0.0794(11) Uani 1 1 d . . . . .
H00N H 0.5095 0.4284 0.3364 0.095 Uiso 1 1 calc R . . . .
C00O C 0.3911(4) 0.6140(2) 0.29011(17) 0.0642(9) Uani 1 1 d . . . . .
H00O H 0.3820 0.6506 0.2528 0.077 Uiso 1 1 calc R . . . .
C00P C 0.4549(5) 0.5359(3) 0.2848(2) 0.0784(11) Uani 1 1 d . . . . .
H00P H 0.4901 0.5198 0.2439 0.094 Uiso 1 1 calc R . . . .
C00Q C -0.0340(5) 0.5776(3) 0.7606(2) 0.0824(12) Uani 1 1 d . . . . .
H00Q H -0.0797 0.5671 0.7999 0.099 Uiso 1 1 calc R . . . .
C00R C 0.1107(5) 0.6661(2) 0.69587(19) 0.0735(11) Uani 1 1 d . . . . .
H00R H 0.1607 0.7169 0.6919 0.088 Uiso 1 1 calc R . . . .
C00S C 0.0329(4) 0.5331(3) 0.65188(18) 0.0711(10) Uani 1 1 d . . . . .
H00S H 0.0281 0.4925 0.6175 0.085 Uiso 1 1 calc R . . . .
C00T C 0.8151(4) 0.8365(3) 0.58669(19) 0.0768(12) Uani 1 1 d . . . . .
H00T H 0.9000 0.8463 0.5645 0.092 Uiso 1 1 calc R . . . .
C00U C 0.0378(6) 0.6516(3) 0.7532(2) 0.0857(13) Uani 1 1 d . . . . .
H00U H 0.0380 0.6930 0.7868 0.103 Uiso 1 1 calc R . . . .
C00V C 0.1740(4) 0.9777(2) 0.5933(2) 0.0690(10) Uani 1 1 d . . . . .
H00A H 0.1149 1.0075 0.5567 0.103 Uiso 1 1 calc GR . . . .
H00B H 0.2147 1.0168 0.6281 0.103 Uiso 1 1 calc GR . . . .
H00C H 0.1111 0.9376 0.6130 0.103 Uiso 1 1 calc GR . . . .
C00W C -0.0385(5) 0.5184(3) 0.7098(2) 0.0895(14) Uani 1 1 d . . . . .
H00W H -0.0898 0.4680 0.7140 0.107 Uiso 1 1 calc R . . . .
C00X C -0.0372(6) 0.7382(4) 0.3104(2) 0.0948(16) Uani 1 1 d . . . . .
H00X H -0.0756 0.7099 0.2705 0.114 Uiso 1 1 calc R . . . .
C00Y C 0.0494(8) 0.8095(3) 0.3070(2) 0.1008(17) Uani 1 1 d . . . . .
H00Y H 0.0702 0.8291 0.2644 0.121 Uiso 1 1 calc R . . . .
C00Z C 0.7182(5) 0.8983(3) 0.60847(19) 0.0806(12) Uani 1 1 d . . . . .
H00Z H 0.7275 0.9562 0.6037 0.097 Uiso 1 1 calc R . . . .
C010 C 0.6048(5) 0.8557(4) 0.63873(17) 0.0835(14) Uani 1 1 d . . . . .
H010 H 0.5249 0.8806 0.6577 0.100 Uiso 1 1 calc R . . . .
C011 C 0.6328(5) 0.7713(4) 0.63528(18) 0.0867(14) Uani 1 1 d . . . . .
H011 H 0.5741 0.7289 0.6514 0.104 Uiso 1 1 calc R . . . .
C012 C 0.7617(5) 0.7589(3) 0.6041(2) 0.0833(13) Uani 1 1 d . . . . .
H012 H 0.8051 0.7072 0.5961 0.100 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 C008 2.040(2) . ?
Fe01 C00E 2.042(3) . ?
Fe01 C00F 2.066(2) . ?
Fe01 C00I 2.039(3) . ?
Fe01 C00L 2.040(3) . ?
Fe01 C00T 2.034(3) . ?
Fe01 C00Z 2.037(3) . ?
Fe01 C010 2.033(3) . ?
Fe01 C011 2.027(3) . ?
Fe01 C012 2.040(4) . ?
S002 C006 1.735(3) . ?
S002 C007 1.732(3) . ?
O003 C00C 1.350(3) . ?
O003 C00V 1.435(3) . ?
N004 C00A 1.412(4) . ?
N004 C00C 1.264(3) . ?
C005 C006 1.366(4) . ?
C005 C00F 1.459(3) . ?
C005 C00G 1.427(4) . ?
C006 C00B 1.487(4) . ?
C007 C009 1.472(4) . ?
C007 C00G 1.361(4) . ?
C008 C00C 1.485(3) . ?
C008 C00F 1.443(4) . ?
C008 C00I 1.432(3) . ?
C009 C00R 1.384(5) . ?
C009 C00S 1.374(4) . ?
C00A C00J 1.388(5) . ?
C00A C00M 1.389(5) . ?
C00B C00D 1.386(4) . ?
C00B C00K 1.384(4) . ?
C00D H00D 0.9300 . ?
C00D C00N 1.383(5) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.433(3) . ?
C00E C00L 1.415(4) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00H C00J 1.380(5) . ?
C00H C00X 1.372(7) . ?
C00I H00I 0.9300 . ?
C00I C00L 1.422(4) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00K C00O 1.383(4) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00Y 1.372(6) . ?
C00N H00N 0.9300 . ?
C00N C00P 1.383(6) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.374(5) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00U 1.355(6) . ?
C00Q C00W 1.366(6) . ?
C00R H00R 0.9300 . ?
C00R C00U 1.382(5) . ?
C00S H00S 0.9300 . ?
C00S C00W 1.386(5) . ?
C00T H00T 0.9300 . ?
C00T C00Z 1.406(6) . ?
C00T C012 1.379(6) . ?
C00U H00U 0.9300 . ?
C00V H00A 0.9600 . ?
C00V H00B 0.9600 . ?
C00V H00C 0.9600 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.376(8) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.405(6) . ?
C010 H010 0.9300 . ?
C010 C011 1.368(7) . ?
C011 H011 0.9300 . ?
C011 C012 1.378(7) . ?
C012 H012 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C008 Fe01 C00E 68.83(10) . . ?
C008 Fe01 C00F 41.14(10) . . ?
C008 Fe01 C00L 68.72(10) . . ?
C00E Fe01 C00F 40.82(10) . . ?
C00I Fe01 C008 41.11(10) . . ?
C00I Fe01 C00E 68.75(11) . . ?
C00I Fe01 C00F 69.16(10) . . ?
C00I Fe01 C00L 40.79(11) . . ?
C00I Fe01 C012 159.24(18) . . ?
C00L Fe01 C00E 40.57(11) . . ?
C00L Fe01 C00F 68.62(10) . . ?
C00T Fe01 C008 160.93(17) . . ?
C00T Fe01 C00E 120.76(14) . . ?
C00T Fe01 C00F 156.34(16) . . ?
C00T Fe01 C00I 123.62(15) . . ?
C00T Fe01 C00L 106.96(13) . . ?
C00T Fe01 C00Z 40.43(17) . . ?
C00T Fe01 C012 39.58(18) . . ?
C00Z Fe01 C008 124.92(16) . . ?
C00Z Fe01 C00E 156.76(17) . . ?
C00Z Fe01 C00F 161.53(17) . . ?
C00Z Fe01 C00I 108.13(15) . . ?
C00Z Fe01 C00L 122.04(15) . . ?
C00Z Fe01 C012 67.04(18) . . ?
C010 Fe01 C008 109.40(14) . . ?
C010 Fe01 C00E 160.24(18) . . ?
C010 Fe01 C00F 124.87(15) . . ?
C010 Fe01 C00I 123.74(17) . . ?
C010 Fe01 C00L 158.69(19) . . ?
C010 Fe01 C00T 67.48(16) . . ?
C010 Fe01 C00Z 40.38(18) . . ?
C010 Fe01 C012 66.66(18) . . ?
C011 Fe01 C008 123.67(15) . . ?
C011 Fe01 C00E 124.02(19) . . ?
C011 Fe01 C00F 108.70(15) . . ?
C011 Fe01 C00I 159.19(19) . . ?
C011 Fe01 C00L 159.3(2) . . ?
C011 Fe01 C00T 66.77(17) . . ?
C011 Fe01 C00Z 66.96(18) . . ?
C011 Fe01 C010 39.4(2) . . ?
C011 Fe01 C012 39.63(19) . . ?
C012 Fe01 C008 158.28(17) . . ?
C012 Fe01 C00E 107.25(15) . . ?
C012 Fe01 C00F 121.99(16) . . ?
C012 Fe01 C00L 123.07(16) . . ?
C007 S002 C006 92.62(13) . . ?
C00C O003 C00V 116.8(2) . . ?
C00C N004 C00A 121.8(2) . . ?
C006 C005 C00F 124.8(2) . . ?
C006 C005 C00G 112.0(2) . . ?
C00G C005 C00F 123.2(2) . . ?
C005 C006 S002 111.0(2) . . ?
C005 C006 C00B 128.9(3) . . ?
C00B C006 S002 120.1(2) . . ?
C009 C007 S002 122.1(2) . . ?
C00G C007 S002 109.8(2) . . ?
C00G C007 C009 128.1(3) . . ?
C00C C008 Fe01 129.22(18) . . ?
C00F C008 Fe01 70.38(14) . . ?
C00F C008 C00C 125.8(2) . . ?
C00I C008 Fe01 69.40(14) . . ?
C00I C008 C00C 125.8(2) . . ?
C00I C008 C00F 108.3(2) . . ?
C00R C009 C007 120.7(3) . . ?
C00S C009 C007 122.1(3) . . ?
C00S C009 C00R 117.2(3) . . ?
C00J C00A N004 119.9(3) . . ?
C00J C00A C00M 118.8(3) . . ?
C00M C00A N004 121.0(3) . . ?
C00D C00B C006 121.0(3) . . ?
C00K C00B C006 120.1(3) . . ?
C00K C00B C00D 118.9(3) . . ?
O003 C00C C008 112.1(2) . . ?
N004 C00C O003 120.1(2) . . ?
N004 C00C C008 127.7(2) . . ?
C00B C00D H00D 119.9 . . ?
C00N C00D C00B 120.2(3) . . ?
C00N C00D H00D 119.9 . . ?
Fe01 C00E H00E 125.8 . . ?
C00F C00E Fe01 70.48(14) . . ?
C00F C00E H00E 125.6 . . ?
C00L C00E Fe01 69.66(15) . . ?
C00L C00E H00E 125.6 . . ?
C00L C00E C00F 108.7(2) . . ?
C005 C00F Fe01 126.64(18) . . ?
C008 C00F Fe01 68.48(13) . . ?
C008 C00F C005 126.0(2) . . ?
C00E C00F Fe01 68.70(14) . . ?
C00E C00F C005 127.2(2) . . ?
C00E C00F C008 106.7(2) . . ?
C005 C00G H00G 122.7 . . ?
C007 C00G C005 114.6(2) . . ?
C007 C00G H00G 122.7 . . ?
C00J C00H H00H 119.5 . . ?
C00X C00H H00H 119.5 . . ?
C00X C00H C00J 121.0(4) . . ?
Fe01 C00I H00I 126.2 . . ?
C008 C00I Fe01 69.49(14) . . ?
C008 C00I H00I 126.2 . . ?
C00L C00I Fe01 69.66(15) . . ?
C00L C00I C008 107.6(2) . . ?
C00L C00I H00I 126.2 . . ?
C00A C00J H00J 120.0 . . ?
C00H C00J C00A 120.0(4) . . ?
C00H C00J H00J 120.0 . . ?
C00B C00K H00K 119.5 . . ?
C00O C00K C00B 121.0(3) . . ?
C00O C00K H00K 119.5 . . ?
Fe01 C00L H00L 126.6 . . ?
C00E C00L Fe01 69.78(15) . . ?
C00E C00L C00I 108.6(2) . . ?
C00E C00L H00L 125.7 . . ?
C00I C00L Fe01 69.55(14) . . ?
C00I C00L H00L 125.7 . . ?
C00A C00M H00M 119.8 . . ?
C00Y C00M C00A 120.4(4) . . ?
C00Y C00M H00M 119.8 . . ?
C00D C00N H00N 119.9 . . ?
C00D C00N C00P 120.2(4) . . ?
C00P C00N H00N 119.9 . . ?
C00K C00O H00O 120.1 . . ?
C00P C00O C00K 119.7(3) . . ?
C00P C00O H00O 120.1 . . ?
C00N C00P H00P 120.0 . . ?
C00O C00P C00N 119.9(3) . . ?
C00O C00P H00P 120.0 . . ?
C00U C00Q H00Q 120.2 . . ?
C00U C00Q C00W 119.5(3) . . ?
C00W C00Q H00Q 120.2 . . ?
C009 C00R H00R 119.3 . . ?
C00U C00R C009 121.4(4) . . ?
C00U C00R H00R 119.3 . . ?
C009 C00S H00S 119.3 . . ?
C009 C00S C00W 121.3(4) . . ?
C00W C00S H00S 119.3 . . ?
Fe01 C00T H00T 125.2 . . ?
C00Z C00T Fe01 69.9(2) . . ?
C00Z C00T H00T 126.1 . . ?
C012 C00T Fe01 70.4(2) . . ?
C012 C00T H00T 126.1 . . ?
C012 C00T C00Z 107.8(4) . . ?
C00Q C00U C00R 120.4(4) . . ?
C00Q C00U H00U 119.8 . . ?
C00R C00U H00U 119.8 . . ?
O003 C00V H00A 109.5 . . ?
O003 C00V H00B 109.5 . . ?
O003 C00V H00C 109.5 . . ?
H00A C00V H00B 109.5 . . ?
H00A C00V H00C 109.5 . . ?
H00B C00V H00C 109.5 . . ?
C00Q C00W C00S 120.2(4) . . ?
C00Q C00W H00W 119.9 . . ?
C00S C00W H00W 119.9 . . ?
C00H C00X H00X 120.5 . . ?
C00H C00X C00Y 119.1(4) . . ?
C00Y C00X H00X 120.5 . . ?
C00M C00Y C00X 120.8(5) . . ?
C00M C00Y H00Y 119.6 . . ?
C00X C00Y H00Y 119.6 . . ?
Fe01 C00Z H00Z 125.7 . . ?
C00T C00Z Fe01 69.67(19) . . ?
C00T C00Z H00Z 126.5 . . ?
C010 C00Z Fe01 69.7(2) . . ?
C010 C00Z C00T 106.9(4) . . ?
C010 C00Z H00Z 126.5 . . ?
Fe01 C010 H010 125.5 . . ?
C00Z C010 Fe01 69.94(19) . . ?
C00Z C010 H010 126.1 . . ?
C011 C010 Fe01 70.0(2) . . ?
C011 C010 C00Z 107.9(4) . . ?
C011 C010 H010 126.1 . . ?
Fe01 C011 H011 124.9 . . ?
C010 C011 Fe01 70.6(2) . . ?
C010 C011 H011 125.4 . . ?
C010 C011 C012 109.1(4) . . ?
C012 C011 Fe01 70.7(2) . . ?
C012 C011 H011 125.4 . . ?
Fe01 C012 H012 126.1 . . ?
C00T C012 Fe01 70.0(2) . . ?
C00T C012 H012 125.9 . . ?
C011 C012 Fe01 69.7(2) . . ?
C011 C012 C00T 108.2(4) . . ?
C011 C012 H012 125.9 . . ?

_olex2_date_sample_data_collection 2018-01-02
_olex2_submission_special_instructions 'No special instructions were received'
