# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_WS74-100K_scale
_database_code_depnum_ccdc_archive 'CCDC 1495808'
_audit_update_record             
;
2016-07-25 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2016-05-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Cl2 Fe N4 O2'
_chemical_formula_sum            'C32 H20 Cl2 Fe N4 O2'
_chemical_formula_weight         619.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.2044(2)
_cell_length_b                   12.8835(2)
_cell_length_c                   19.3776(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.6752(18)
_cell_angle_gamma                90
_cell_volume                     2542.30(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7426
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.8170
_cell_measurement_theta_min      4.5760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.028
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.2485
_exptl_crystal_size_mid          0.0598
_exptl_crystal_size_min          0.0281
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17188
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.041
_diffrn_reflns_theta_min         4.123
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -87.00  -29.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -37.0000  -90.0000 58

#__ type_ start__ end____ width___ exp.time_
  2 omega -108.00   -8.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -77.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega  -44.00  -18.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -37.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -92.00   -2.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  125.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
  5 omega   27.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       42.3755   57.0000  120.0000 63

#__ type_ start__ end____ width___ exp.time_
  6 omega  131.00  163.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3576   61.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
  7 omega   37.00   99.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3576  -45.0000  150.0000 62

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00   85.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3576  -77.0000   90.0000 47

#__ type_ start__ end____ width___ exp.time_
  9 omega   33.00   83.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3576  -30.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
 10 omega   65.00   95.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3576  -45.0000  -30.0000 30

#__ type_ start__ end____ width___ exp.time_
 11 omega   26.00  102.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3576  -94.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00   88.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3576  -45.0000  -90.0000 49

#__ type_ start__ end____ width___ exp.time_
 13 omega   60.00  119.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3576 -125.0000  -60.0000 59

#__ type_ start__ end____ width___ exp.time_
 14 omega   42.00   82.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3576  -30.0000   60.0000 40

#__ type_ start__ end____ width___ exp.time_
 15 omega   27.00   95.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3576  -94.0000 -180.0000 68

#__ type_ start__ end____ width___ exp.time_
 16 omega   51.00  107.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3576  -94.0000  -60.0000 56

#__ type_ start__ end____ width___ exp.time_
 17 omega   28.00   54.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3576  -94.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   84.00  109.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3576  -94.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 19 omega   21.00  172.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      105.3576    0.0000 -120.0000 151
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_UB_11      0.0196284000
_diffrn_orient_matrix_UB_12      -0.1103655000
_diffrn_orient_matrix_UB_13      -0.0281580000
_diffrn_orient_matrix_UB_21      0.1377638000
_diffrn_orient_matrix_UB_22      -0.0042009000
_diffrn_orient_matrix_UB_23      0.0374761000
_diffrn_orient_matrix_UB_31      -0.0595142000
_diffrn_orient_matrix_UB_32      -0.0457638000
_diffrn_orient_matrix_UB_33      0.0643957000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4525
_reflns_number_total             5085
_reflns_odcompleteness_completeness 99.98
_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 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_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         0.504
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5085
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.020
_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)+(0.0745P)²+1.3920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1186
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C21(H21), C23(H23), C25(H25), C26(H26),
  C27(H27), C29(H29), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.36847(3) 0.74923(3) 0.49204(2) 0.01460(12) Uani 1 1 d . . . . .
Cl1 Cl 0.78096(6) 0.54374(5) 0.23208(3) 0.02641(15) Uani 1 1 d . . . . .
Cl2 Cl 0.76913(6) 1.00564(5) 0.76432(3) 0.02630(15) Uani 1 1 d . . . . .
O1 O 0.50025(16) 0.79303(13) 0.42912(8) 0.0187(3) Uani 1 1 d . . . . .
O2 O 0.50923(16) 0.71989(13) 0.56287(8) 0.0193(3) Uani 1 1 d . . . . .
N1 N 0.37402(19) 0.60486(15) 0.46404(10) 0.0168(4) Uani 1 1 d . . . . .
N2 N 0.23836(19) 0.69993(15) 0.55374(10) 0.0168(4) Uani 1 1 d . . . . .
N3 N 0.22788(19) 0.78499(15) 0.42272(10) 0.0163(4) Uani 1 1 d . . . . .
N4 N 0.35333(19) 0.89345(15) 0.51855(10) 0.0169(4) Uani 1 1 d . . . . .
C1 C 0.5559(2) 0.73381(19) 0.38554(12) 0.0178(5) Uani 1 1 d . . . . .
C2 C 0.6447(2) 0.7798(2) 0.34056(12) 0.0212(5) Uani 1 1 d . . . . .
H2 H 0.6583 0.8512 0.3428 0.025 Uiso 1 1 calc R . . . .
C3 C 0.7109(2) 0.7231(2) 0.29423(12) 0.0221(5) Uani 1 1 d . . . . .
H3 H 0.7689 0.7556 0.2661 0.026 Uiso 1 1 calc R . . . .
C4 C 0.6906(2) 0.6156(2) 0.28954(12) 0.0214(5) Uani 1 1 d . . . . .
C5 C 0.6049(2) 0.56725(19) 0.33031(12) 0.0202(5) Uani 1 1 d . . . . .
H5 H 0.5919 0.4960 0.3262 0.024 Uiso 1 1 calc R . . . .
C6 C 0.5360(2) 0.62406(18) 0.37850(11) 0.0172(4) Uani 1 1 d . . . . .
C7 C 0.4487(2) 0.56542(18) 0.41875(12) 0.0177(4) Uani 1 1 d . . . . .
H7 H 0.4453 0.4940 0.4120 0.021 Uiso 1 1 calc R . . . .
C8 C 0.2844(2) 0.54131(18) 0.49818(11) 0.0167(4) Uani 1 1 d . . . . .
C9 C 0.2640(2) 0.43592(19) 0.48953(12) 0.0203(5) Uani 1 1 d . . . . .
H9 H 0.3126 0.3987 0.4589 0.024 Uiso 1 1 calc R . . . .
C10 C 0.1695(2) 0.38496(19) 0.52720(13) 0.0233(5) Uani 1 1 d . . . . .
H10 H 0.1566 0.3140 0.5211 0.028 Uiso 1 1 calc R . . . .
C11 C 0.0961(2) 0.4375(2) 0.57253(13) 0.0227(5) Uani 1 1 d . . . . .
H11 H 0.0331 0.4024 0.5961 0.027 Uiso 1 1 calc R . . . .
C12 C 0.1158(2) 0.54476(19) 0.58353(12) 0.0207(5) Uani 1 1 d . . . . .
C13 C 0.0474(2) 0.6044(2) 0.63054(12) 0.0230(5) Uani 1 1 d . . . . .
H13 H -0.0170 0.5739 0.6557 0.028 Uiso 1 1 calc R . . . .
C14 C 0.0767(2) 0.7075(2) 0.63881(12) 0.0233(5) Uani 1 1 d . . . . .
H14 H 0.0331 0.7476 0.6700 0.028 Uiso 1 1 calc R . . . .
C15 C 0.1736(3) 0.75222(18) 0.59947(13) 0.0210(5) Uani 1 1 d . . . . .
H15 H 0.1931 0.8222 0.6060 0.025 Uiso 1 1 calc R . . . .
C16 C 0.2107(2) 0.59605(18) 0.54555(11) 0.0171(4) Uani 1 1 d . . . . .
C17 C 0.5643(2) 0.78710(18) 0.60503(12) 0.0176(4) Uani 1 1 d . . . . .
C18 C 0.6678(3) 0.75326(18) 0.65249(14) 0.0224(5) Uani 1 1 d . . . . .
H18 H 0.6940 0.6842 0.6513 0.027 Uiso 1 1 calc R . . . .
C19 C 0.7307(2) 0.8185(2) 0.69996(12) 0.0225(5) Uani 1 1 d . . . . .
H19 H 0.7973 0.7933 0.7305 0.027 Uiso 1 1 calc R . . . .
C20 C 0.6937(2) 0.92367(19) 0.70211(12) 0.0208(5) Uani 1 1 d . . . . .
C21 C 0.5977(2) 0.96152(19) 0.65630(12) 0.0203(5) Uani 1 1 d . . . . .
H21 H 0.5759 1.0316 0.6574 0.024 Uiso 1 1 calc R . . . .
C22 C 0.5311(2) 0.89538(18) 0.60721(11) 0.0179(4) Uani 1 1 d . . . . .
C23 C 0.4301(2) 0.94333(18) 0.56359(12) 0.0187(4) Uani 1 1 d . . . . .
H23 H 0.4185 1.0146 0.5676 0.022 Uiso 1 1 calc R . . . .
C24 C 0.2504(2) 0.94669(18) 0.48106(11) 0.0181(4) Uani 1 1 d . . . . .
C25 C 0.2101(2) 1.04791(19) 0.49016(12) 0.0219(5) Uani 1 1 d . . . . .
H25 H 0.2526 1.0892 0.5240 0.026 Uiso 1 1 calc R . . . .
C26 C 0.1048(3) 1.0883(2) 0.44815(13) 0.0246(5) Uani 1 1 d . . . . .
H26 H 0.0792 1.1568 0.4543 0.030 Uiso 1 1 calc R . . . .
C27 C 0.0388(2) 1.02919(19) 0.39827(13) 0.0232(5) Uani 1 1 d . . . . .
H27 H -0.0308 1.0577 0.3713 0.028 Uiso 1 1 calc R . . . .
C28 C 0.0766(2) 0.92496(19) 0.38792(12) 0.0196(5) Uani 1 1 d . . . . .
C29 C 0.0154(2) 0.85926(19) 0.33706(12) 0.0204(5) Uani 1 1 d . . . . .
H29 H -0.0561 0.8825 0.3091 0.025 Uiso 1 1 calc R . . . .
C30 C 0.0629(3) 0.76125(19) 0.32972(13) 0.0213(5) Uani 1 1 d . . . . .
H30 H 0.0251 0.7175 0.2959 0.026 Uiso 1 1 calc R . . . .
C31 C 0.1699(2) 0.72621(19) 0.37358(12) 0.0183(4) Uani 1 1 d . . . . .
H31 H 0.2008 0.6591 0.3677 0.022 Uiso 1 1 calc R . . . .
C32 C 0.1831(2) 0.88479(18) 0.42981(11) 0.0164(4) Uani 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 O1 1.9553(16) . ?
Fe1 O2 1.9590(17) . ?
Fe1 N1 1.939(2) . ?
Fe1 N2 1.9491(19) . ?
Fe1 N3 1.956(2) . ?
Fe1 N4 1.937(2) . ?
Cl1 C4 1.755(2) . ?
Cl2 C20 1.744(2) . ?
O1 C1 1.296(3) . ?
O2 C17 1.294(3) . ?
N1 C7 1.302(3) . ?
N1 C8 1.422(3) . ?
N2 C15 1.323(3) . ?
N2 C16 1.375(3) . ?
N3 C31 1.326(3) . ?
N3 C32 1.374(3) . ?
N4 C23 1.304(3) . ?
N4 C24 1.415(3) . ?
C1 C2 1.426(3) . ?
C1 C6 1.434(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.402(4) . ?
C4 C5 1.366(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.410(3) . ?
C6 C7 1.436(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.382(3) . ?
C8 C16 1.412(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.409(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.411(4) . ?
C12 C13 1.410(4) . ?
C12 C16 1.417(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.369(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.410(4) . ?
C15 H15 0.9300 . ?
C17 C18 1.424(4) . ?
C17 C22 1.437(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.408(4) . ?
C20 C21 1.369(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.418(3) . ?
C22 C23 1.430(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(3) . ?
C24 C32 1.417(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.406(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.373(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.415(3) . ?
C28 C29 1.414(3) . ?
C28 C32 1.412(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.364(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.413(3) . ?
C31 H31 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
O1 Fe1 O2 89.42(7) . . ?
O1 Fe1 N3 90.42(7) . . ?
N1 Fe1 O1 93.94(8) . . ?
N1 Fe1 O2 88.72(8) . . ?
N1 Fe1 N2 83.82(8) . . ?
N1 Fe1 N3 93.85(8) . . ?
N2 Fe1 O1 177.75(7) . . ?
N2 Fe1 O2 90.29(7) . . ?
N2 Fe1 N3 89.97(8) . . ?
N3 Fe1 O2 177.43(7) . . ?
N4 Fe1 O1 87.61(7) . . ?
N4 Fe1 O2 93.82(8) . . ?
N4 Fe1 N1 177.04(8) . . ?
N4 Fe1 N2 94.64(8) . . ?
N4 Fe1 N3 83.61(8) . . ?
C1 O1 Fe1 125.75(15) . . ?
C17 O2 Fe1 125.63(16) . . ?
C7 N1 Fe1 126.29(16) . . ?
C7 N1 C8 120.7(2) . . ?
C8 N1 Fe1 113.01(15) . . ?
C15 N2 Fe1 129.34(17) . . ?
C15 N2 C16 117.7(2) . . ?
C16 N2 Fe1 112.90(15) . . ?
C31 N3 Fe1 129.24(17) . . ?
C31 N3 C32 118.0(2) . . ?
C32 N3 Fe1 112.69(15) . . ?
C23 N4 Fe1 126.56(16) . . ?
C23 N4 C24 119.9(2) . . ?
C24 N4 Fe1 113.45(15) . . ?
O1 C1 C2 118.4(2) . . ?
O1 C1 C6 125.2(2) . . ?
C2 C1 C6 116.4(2) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 C1 122.6(2) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.5(2) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 Cl1 118.74(19) . . ?
C5 C4 Cl1 120.6(2) . . ?
C5 C4 C3 120.7(2) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(2) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C7 123.8(2) . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 C7 116.1(2) . . ?
N1 C7 C6 124.8(2) . . ?
N1 C7 H7 117.6 . . ?
C6 C7 H7 117.6 . . ?
C9 C8 N1 127.3(2) . . ?
C9 C8 C16 119.2(2) . . ?
C16 C8 N1 113.6(2) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.5(2) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C16 118.3(2) . . ?
C13 C12 C11 124.0(2) . . ?
C13 C12 C16 117.7(2) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
N2 C15 C14 123.5(2) . . ?
N2 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
N2 C16 C8 116.6(2) . . ?
N2 C16 C12 122.4(2) . . ?
C8 C16 C12 121.0(2) . . ?
O2 C17 C18 118.5(2) . . ?
O2 C17 C22 125.1(2) . . ?
C18 C17 C22 116.4(2) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 C17 122.7(2) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(2) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 Cl2 119.72(19) . . ?
C21 C20 Cl2 119.89(19) . . ?
C21 C20 C19 120.4(2) . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.9(2) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C17 120.0(2) . . ?
C21 C22 C23 115.7(2) . . ?
C23 C22 C17 124.4(2) . . ?
N4 C23 C22 124.2(2) . . ?
N4 C23 H23 117.9 . . ?
C22 C23 H23 117.9 . . ?
N4 C24 C32 113.4(2) . . ?
C25 C24 N4 127.5(2) . . ?
C25 C24 C32 119.1(2) . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(2) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.7(2) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 123.7(2) . . ?
C32 C28 C27 118.2(2) . . ?
C32 C28 C29 118.1(2) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 C28 118.9(2) . . ?
C30 C29 H29 120.6 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(2) . . ?
C31 C30 H30 120.0 . . ?
N3 C31 C30 122.8(2) . . ?
N3 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
N3 C32 C24 116.6(2) . . ?
N3 C32 C28 122.3(2) . . ?
C28 C32 C24 121.2(2) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6 0 -6 0.0197 -6.0036 -0.0127 -6.0076 0.0527 -1.0522 -0.0290
6 0 6 0.0287 6.0036 0.0127 6.0076 -0.0527 1.0522 0.0290
1 8 1 0.1199 0.9945 8.0163 1.0031 -0.8934 0.1409 -0.3614
0 -8 -5 0.1016 0.0089 -8.0101 -5.0134 1.0254 -0.1530 0.0432
-5 0 9 0.0096 -5.0108 -0.0220 9.0259 -0.3501 -0.3520 0.8804
5 0 -9 0.0186 5.0108 0.0220 -9.0259 0.3501 0.3520 -0.8804


_ins_header                      
;
TITL WS74-100K_scale in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184  10.204382  12.883501  19.377646  90.0000  93.6752  90.0000
ZERR    4.00   0.000231   0.000245   0.000376   0.0000   0.0018   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H N O Cl Fe
UNIT 128.00 80.00 16.00 8.00 8.00 4.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_WS74-298K_scale
_database_code_depnum_ccdc_archive 'CCDC 1495809'
_audit_update_record             
;
2016-07-25 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2016-05-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Cl2 Fe N4 O2'
_chemical_formula_sum            'C32 H20 Cl2 Fe N4 O2'
_chemical_formula_weight         619.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.2113(2)
_cell_length_b                   12.9889(2)
_cell_length_c                   19.6876(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.2672(18)
_cell_angle_gamma                90
_cell_volume                     2606.99(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6641
_cell_measurement_temperature    298.01(10)
_cell_measurement_theta_max      73.9580
_cell_measurement_theta_min      4.7700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 0 6 0.0413
6 0 -5 0.0070
-6 0 5 0.0110
2 -7 6 0.1447
-3 8 0 0.0641
-6 0 -6 0.0010

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.0000 0.0000 6.0000 0.0426 -1.0443 0.0008
6.0000 0.0000 -5.0000 -0.2596 -0.6253 0.6907
-6.0000 -0.0000 5.0000 0.2596 0.6253 -0.6907
2.0000 -7.0000 6.0000 0.8911 -0.4689 0.0658
-3.0000 8.0000 -0.0000 -0.8155 0.3717 -0.5501
-6.0000 -0.0000 -6.0000 -0.0426 1.0443 -0.0008

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18456
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.943
_diffrn_reflns_theta_min         4.080
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -16.00   1.00   10.00    --  -38.50 -57.00-120.00   91
  2  ω    -64.00  30.00   1.00   10.00    --  -38.50  57.00  30.00   94
  3  ω    -13.00  25.00   1.00   10.00    --  -38.50  37.00-180.00   38
  4  ω     36.00  62.00   1.00   10.00    --   42.63-125.00  60.00   26
  5  ω    -24.00  72.00   1.00   10.00    --   42.63 -77.00 120.00   96
  6  ω     37.00  89.00   1.00   40.00    --  105.36 -30.00   0.00   52
  7  ω     34.00 108.00   1.00   40.00    --  105.36 -94.00-180.00   74
  8  ω     66.00  92.00   1.00   40.00    --  105.36 -49.00-128.00   26
  9  ω     49.00 109.00   1.00   40.00    --  105.36 -94.00 -90.00   60
 10  ω     27.00 142.00   1.00   40.00    --  105.36 -15.00  90.00  115
 11  ω     95.00 171.00   1.00   40.00    --  105.36 125.00-120.00   76
 12  ω     55.00  80.00   1.00   40.00    --  105.36 -30.00  60.00   25
 13  ω     32.00  91.00   1.00   40.00    --  105.36 -30.00 -90.00   59
 14  ω     44.00  81.00   1.00   40.00    --  105.36 -45.00 -30.00   37
 15  ω     49.00  95.00   1.00   40.00    --  105.36 -94.00   0.00   46
 16  ω     32.00  91.00   1.00   40.00    --  105.36 -30.00-150.00   59
 17  ω     49.00  97.00   1.00   40.00    --  105.36 -45.00 150.00   48
 18  ω     48.00  73.00   1.00   40.00    --  105.36 -30.00  30.00   25
 19  ω     61.00 117.00   1.00   40.00    --  105.36-125.00 120.00   56
 20  ω    102.00 127.00   1.00   40.00    --  105.36  77.00   0.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0203715000
_diffrn_orient_matrix_UB_12      -0.1095711000
_diffrn_orient_matrix_UB_13      0.0274735000
_diffrn_orient_matrix_UB_21      -0.1359585000
_diffrn_orient_matrix_UB_22      -0.0045191000
_diffrn_orient_matrix_UB_23      -0.0380957000
_diffrn_orient_matrix_UB_31      0.0628519000
_diffrn_orient_matrix_UB_32      -0.0451928000
_diffrn_orient_matrix_UB_33      -0.0627114000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4326
_reflns_number_total             5228
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (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         0.444
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.043
_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)+(0.0609P)²+1.0651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1215
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C21(H21), C23(H23), C25(H25), C26(H26),
  C27(H27), C29(H29), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.62826(4) 0.25056(3) 0.50684(2) 0.03510(12) Uani 1 1 d . . . . .
Cl1 Cl 0.22506(9) 0.45643(8) 0.76787(4) 0.0732(3) Uani 1 1 d . . . . .
Cl2 Cl 0.23755(9) -0.00277(8) 0.23584(5) 0.0778(3) Uani 1 1 d . . . . .
O1 O 0.49686(19) 0.20895(14) 0.57048(10) 0.0461(4) Uani 1 1 d . . . . .
O2 O 0.49005(19) 0.27871(15) 0.43604(10) 0.0485(4) Uani 1 1 d . . . . .
N1 N 0.62503(19) 0.39487(15) 0.53589(10) 0.0366(4) Uani 1 1 d . . . . .
N2 N 0.7614(2) 0.30230(17) 0.44576(10) 0.0407(4) Uani 1 1 d . . . . .
N3 N 0.6455(2) 0.10604(15) 0.47971(10) 0.0382(4) Uani 1 1 d . . . . .
N4 N 0.7712(2) 0.21206(16) 0.57495(10) 0.0367(4) Uani 1 1 d . . . . .
C1 C 0.4434(3) 0.2676(2) 0.61412(13) 0.0414(5) Uani 1 1 d . . . . .
C2 C 0.3550(3) 0.2228(2) 0.65878(15) 0.0516(6) Uani 1 1 d . . . . .
H2 H 0.3403 0.1522 0.6564 0.062 Uiso 1 1 calc R . . . .
C3 C 0.2905(3) 0.2792(3) 0.70521(15) 0.0554(7) Uani 1 1 d . . . . .
H3 H 0.2328 0.2472 0.7334 0.066 Uiso 1 1 calc R . . . .
C4 C 0.3121(3) 0.3846(3) 0.70992(14) 0.0517(7) Uani 1 1 d . . . . .
C5 C 0.3967(3) 0.4330(2) 0.66937(14) 0.0477(6) Uani 1 1 d . . . . .
H5 H 0.4100 0.5036 0.6734 0.057 Uiso 1 1 calc R . . . .
C6 C 0.4647(2) 0.3761(2) 0.62100(13) 0.0406(5) Uani 1 1 d . . . . .
C7 C 0.5513(2) 0.43430(19) 0.58090(13) 0.0404(5) Uani 1 1 d . . . . .
H7 H 0.5550 0.5052 0.5876 0.048 Uiso 1 1 calc R . . . .
C8 C 0.7147(2) 0.45858(18) 0.50222(13) 0.0385(5) Uani 1 1 d . . . . .
C9 C 0.7355(3) 0.5619(2) 0.51122(16) 0.0508(6) Uani 1 1 d . . . . .
H9 H 0.6878 0.5984 0.5421 0.061 Uiso 1 1 calc R . . . .
C10 C 0.8294(3) 0.6130(2) 0.47358(18) 0.0627(8) Uani 1 1 d . . . . .
H10 H 0.8423 0.6833 0.4797 0.075 Uiso 1 1 calc R . . . .
C11 C 0.9015(3) 0.5615(3) 0.42847(18) 0.0632(8) Uani 1 1 d . . . . .
H11 H 0.9638 0.5967 0.4048 0.076 Uiso 1 1 calc R . . . .
C12 C 0.8825(3) 0.4557(2) 0.41745(15) 0.0501(6) Uani 1 1 d . . . . .
C13 C 0.9504(3) 0.3963(3) 0.37009(16) 0.0619(8) Uani 1 1 d . . . . .
H13 H 1.0141 0.4268 0.3448 0.074 Uiso 1 1 calc R . . . .
C14 C 0.9217(3) 0.2948(3) 0.36196(16) 0.0610(8) Uani 1 1 d . . . . .
H14 H 0.9655 0.2552 0.3311 0.073 Uiso 1 1 calc R . . . .
C15 C 0.8259(3) 0.2505(2) 0.40039(15) 0.0508(7) Uani 1 1 d . . . . .
H15 H 0.8065 0.1812 0.3938 0.061 Uiso 1 1 calc R . . . .
C16 C 0.7881(2) 0.4049(2) 0.45441(13) 0.0414(5) Uani 1 1 d . . . . .
C17 C 0.4370(3) 0.2125(2) 0.39401(14) 0.0446(6) Uani 1 1 d . . . . .
C18 C 0.3365(3) 0.2460(2) 0.34634(16) 0.0563(7) Uani 1 1 d . . . . .
H18 H 0.3112 0.3147 0.3470 0.068 Uiso 1 1 calc R . . . .
C19 C 0.2752(3) 0.1822(3) 0.29959(16) 0.0617(8) Uani 1 1 d . . . . .
H19 H 0.2099 0.2076 0.2692 0.074 Uiso 1 1 calc R . . . .
C20 C 0.3114(3) 0.0781(3) 0.29757(14) 0.0558(7) Uani 1 1 d . . . . .
C21 C 0.4055(3) 0.0401(2) 0.34261(15) 0.0499(6) Uani 1 1 d . . . . .
H21 H 0.4274 -0.0293 0.3412 0.060 Uiso 1 1 calc R . . . .
C22 C 0.4704(2) 0.1049(2) 0.39141(13) 0.0418(5) Uani 1 1 d . . . . .
C23 C 0.5693(3) 0.05771(19) 0.43501(13) 0.0411(5) Uani 1 1 d . . . . .
H23 H 0.5802 -0.0131 0.4312 0.049 Uiso 1 1 calc R . . . .
C24 C 0.7470(2) 0.05264(18) 0.51715(12) 0.0386(5) Uani 1 1 d . . . . .
C25 C 0.7848(3) -0.0480(2) 0.50844(16) 0.0538(7) Uani 1 1 d . . . . .
H25 H 0.7414 -0.0887 0.4755 0.065 Uiso 1 1 calc R . . . .
C26 C 0.8891(4) -0.0889(2) 0.54960(18) 0.0649(8) Uani 1 1 d . . . . .
H26 H 0.9142 -0.1569 0.5434 0.078 Uiso 1 1 calc R . . . .
C27 C 0.9544(3) -0.0313(2) 0.59840(17) 0.0594(8) Uani 1 1 d . . . . .
H27 H 1.0230 -0.0603 0.6250 0.071 Uiso 1 1 calc R . . . .
C28 C 0.9187(3) 0.0717(2) 0.60878(14) 0.0474(6) Uani 1 1 d . . . . .
C29 C 0.9800(3) 0.1366(2) 0.65880(15) 0.0535(7) Uani 1 1 d . . . . .
H29 H 1.0501 0.1127 0.6867 0.064 Uiso 1 1 calc R . . . .
C30 C 0.9350(3) 0.2344(2) 0.66557(15) 0.0506(6) Uani 1 1 d . . . . .
H30 H 0.9739 0.2778 0.6984 0.061 Uiso 1 1 calc R . . . .
C31 C 0.8299(3) 0.2695(2) 0.62306(14) 0.0442(6) Uani 1 1 d . . . . .
H31 H 0.8000 0.3364 0.6289 0.053 Uiso 1 1 calc R . . . .
C32 C 0.8140(2) 0.11276(18) 0.56755(12) 0.0385(5) Uani 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 O1 1.9632(18) . ?
Fe1 O2 1.961(2) . ?
Fe1 N1 1.961(2) . ?
Fe1 N2 1.983(2) . ?
Fe1 N3 1.962(2) . ?
Fe1 N4 1.989(2) . ?
Cl1 C4 1.754(3) . ?
Cl2 C20 1.745(3) . ?
O1 C1 1.292(3) . ?
O2 C17 1.291(4) . ?
N1 C7 1.300(3) . ?
N1 C8 1.425(3) . ?
N2 C15 1.324(3) . ?
N2 C16 1.369(3) . ?
N3 C23 1.302(3) . ?
N3 C24 1.418(3) . ?
N4 C31 1.322(3) . ?
N4 C32 1.372(3) . ?
C1 C2 1.420(4) . ?
C1 C6 1.432(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(5) . ?
C4 C5 1.363(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.418(4) . ?
C6 C7 1.434(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.369(4) . ?
C8 C16 1.419(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.410(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.361(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.404(5) . ?
C12 C13 1.421(5) . ?
C12 C16 1.405(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.358(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.394(4) . ?
C15 H15 0.9300 . ?
C17 C18 1.419(4) . ?
C17 C22 1.439(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.363(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.403(5) . ?
C20 C21 1.362(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.414(4) . ?
C22 C23 1.426(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(4) . ?
C24 C32 1.409(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.406(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.362(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.405(4) . ?
C28 C29 1.415(4) . ?
C28 C32 1.410(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.359(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.399(4) . ?
C31 H31 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
O1 Fe1 N2 175.92(8) . . ?
O1 Fe1 N4 90.14(8) . . ?
O2 Fe1 O1 90.84(9) . . ?
O2 Fe1 N2 89.78(9) . . ?
O2 Fe1 N3 93.26(8) . . ?
O2 Fe1 N4 175.63(8) . . ?
N1 Fe1 O1 93.07(8) . . ?
N1 Fe1 O2 90.33(8) . . ?
N1 Fe1 N2 82.90(9) . . ?
N1 Fe1 N3 175.75(8) . . ?
N1 Fe1 N4 93.87(8) . . ?
N2 Fe1 N4 89.54(8) . . ?
N3 Fe1 O1 89.17(8) . . ?
N3 Fe1 N2 94.82(9) . . ?
N3 Fe1 N4 82.49(9) . . ?
C1 O1 Fe1 126.33(17) . . ?
C17 O2 Fe1 126.15(17) . . ?
C7 N1 Fe1 126.56(17) . . ?
C7 N1 C8 120.0(2) . . ?
C8 N1 Fe1 113.42(16) . . ?
C15 N2 Fe1 128.5(2) . . ?
C15 N2 C16 118.4(2) . . ?
C16 N2 Fe1 113.14(16) . . ?
C23 N3 Fe1 125.86(17) . . ?
C23 N3 C24 120.4(2) . . ?
C24 N3 Fe1 113.60(16) . . ?
C31 N4 Fe1 128.78(18) . . ?
C31 N4 C32 118.2(2) . . ?
C32 N4 Fe1 112.99(16) . . ?
O1 C1 C2 118.6(2) . . ?
O1 C1 C6 125.1(2) . . ?
C2 C1 C6 116.3(2) . . ?
C1 C2 H2 118.6 . . ?
C3 C2 C1 122.8(3) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 Cl1 118.9(2) . . ?
C5 C4 Cl1 119.9(2) . . ?
C5 C4 C3 121.3(3) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C7 124.2(2) . . ?
C5 C6 C1 119.9(2) . . ?
C5 C6 C7 115.8(2) . . ?
N1 C7 C6 124.5(2) . . ?
N1 C7 H7 117.7 . . ?
C6 C7 H7 117.7 . . ?
C9 C8 N1 127.5(2) . . ?
C9 C8 C16 118.9(2) . . ?
C16 C8 N1 113.6(2) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.9(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 124.4(3) . . ?
C11 C12 C16 118.2(3) . . ?
C16 C12 C13 117.4(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(3) . . ?
C15 C14 H14 120.3 . . ?
N2 C15 C14 123.3(3) . . ?
N2 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
N2 C16 C8 116.9(2) . . ?
N2 C16 C12 122.0(3) . . ?
C12 C16 C8 121.1(3) . . ?
O2 C17 C18 118.7(3) . . ?
O2 C17 C22 125.3(3) . . ?
C18 C17 C22 115.9(3) . . ?
C17 C18 H18 118.4 . . ?
C19 C18 C17 123.2(3) . . ?
C19 C18 H18 118.4 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 Cl2 119.7(2) . . ?
C21 C20 Cl2 119.8(3) . . ?
C21 C20 C19 120.5(3) . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.9(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C17 120.0(3) . . ?
C21 C22 C23 116.2(2) . . ?
C23 C22 C17 123.8(2) . . ?
N3 C23 C22 125.1(2) . . ?
N3 C23 H23 117.5 . . ?
C22 C23 H23 117.5 . . ?
C25 C24 N3 127.0(2) . . ?
C25 C24 C32 119.1(2) . . ?
C32 C24 N3 114.0(2) . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.7(3) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.6(3) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 124.1(3) . . ?
C27 C28 C32 118.1(3) . . ?
C32 C28 C29 117.8(3) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.1(3) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.9(3) . . ?
C31 C30 H30 120.1 . . ?
N4 C31 C30 123.0(3) . . ?
N4 C31 H31 118.5 . . ?
C30 C31 H31 118.5 . . ?
N4 C32 C24 116.8(2) . . ?
N4 C32 C28 122.0(2) . . ?
C24 C32 C28 121.2(2) . . ?


_ins_header                      
;
TITL WS74-298(2)_scale in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184  10.211290  12.988883  19.687624  90.0000  93.2672  90.0000
ZERR    4.00   0.000211   0.000245   0.000371   0.0000   0.0018   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H N O Cl Fe
UNIT 128.00 80.00 16.00 8.00 8.00 4.00
TREF
HKLF 4
END
;
_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 1.976
_oxdiff_exptl_absorpt_empirical_full_min 0.693
####################################################################### 
# 
# 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_WS74-308K_scale
_database_code_depnum_ccdc_archive 'CCDC 1495810'
_audit_update_record             
;
2016-07-25 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2016-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Cl2 Fe N4 O2'
_chemical_formula_sum            'C32 H20 Cl2 Fe N4 O2'
_chemical_formula_weight         619.27
_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'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.2926(5)
_cell_length_b                   13.0726(5)
_cell_length_c                   19.6371(8)
_cell_angle_alpha                90.988(3)
_cell_angle_beta                 93.801(3)
_cell_angle_gamma                90.596(3)
_cell_volume                     2635.81(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5032
_cell_measurement_temperature    308.01(10)
_cell_measurement_theta_max      75.3780
_cell_measurement_theta_min      4.5140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 0 6 0.0180
-6 0 -6 0.0280
0 -8 6 0.0967
-2 8 -1 0.1202
6 0 -7 0.0075
-6 0 7 0.0165

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.0000 0.0000 6.0000 0.0450 -1.0424 -0.0235
-6.0000 -0.0000 -6.0000 -0.0450 1.0424 0.0235
-0.0000 -8.0000 6.0000 1.0314 -0.1788 -0.0101
-2.0000 8.0000 -1.0000 -0.8534 0.2639 -0.4258
6.0000 -0.0000 -7.0000 -0.3133 -0.5551 0.8006
-6.0000 0.0000 7.0000 0.3133 0.5551 -0.8006

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19835
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.727
_diffrn_reflns_theta_min         3.382
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      308.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00 -42.00   1.00   10.00    --  -38.50 125.00 120.00   49
  2  ω    -46.00  31.00   1.00   10.00    --  -38.50  37.00-150.00   77
  3  ω   -110.00 -51.00   1.00   10.00    --  -38.50 -37.00  90.00   59
  4  ω   -109.00 -10.00   1.00   10.00    --  -38.50 -77.00  30.00   99
  5  ω    -27.00  23.00   1.00   10.00    --   42.63 -48.00-127.00   50
  6  ω      1.00  58.00   1.00   10.00    --   42.63 -99.00 -30.00   57
  7  ω     95.00 121.00   1.00   40.00    --  111.00-125.00-150.00   26
  8  ω     46.00  75.00   1.00   40.00    --  111.00-125.00-150.00   29
  9  ω     87.00 121.00   1.00   40.00    --  111.00 -61.00 -90.00   34
 10  ω     38.00  88.00   1.00   40.00    --  111.00 -30.00 -30.00   50
 11  ω     37.00 107.00   1.00   40.00    --  111.00 -94.00-120.00   70
 12  ω     40.00  75.00   1.00   40.00    --  111.00 -30.00 -90.00   35
 13  ω     59.00 118.00   1.00   40.00    --  111.00-125.00  90.00   59
 14  ω     90.00 159.00   1.00   40.00    --  111.00  30.00-120.00   69
 15  ω     38.00  74.00   1.00   40.00    --  111.00 -30.00 120.00   36
 16  ω     42.00  94.00   1.00   40.00    --  111.00 -45.00-150.00   52
 17  ω    141.00 173.00   1.00   40.00    --  111.00  45.00 150.00   32
 18  ω     89.00 137.00   1.00   40.00    --  111.00  45.00 150.00   48
 19  ω     60.00 131.00   1.00   40.00    --  111.00 -77.00  90.00   71
 20  ω     83.00 109.00   1.00   40.00    --  111.00 -94.00 -60.00   26
 21  ω    123.00 152.00   1.00   40.00    --  111.00  30.00 -60.00   29
 22  ω     42.00  97.00   1.00   40.00    --  111.00 -45.00  30.00   55
 23  ω     95.00 122.00   1.00   40.00    --  111.00  15.00 -90.00   27
 24  ω    137.00 172.00   1.00   40.00    --  111.00  15.00 -90.00   35
 25  ω     53.00  84.00   1.00   40.00    --  111.00 -61.00 -90.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0200646000
_diffrn_orient_matrix_UB_12      -0.1082521000
_diffrn_orient_matrix_UB_13      0.0275610000
_diffrn_orient_matrix_UB_21      -0.1362544000
_diffrn_orient_matrix_UB_22      -0.0057635000
_diffrn_orient_matrix_UB_23      -0.0374865000
_diffrn_orient_matrix_UB_31      0.0594748000
_diffrn_orient_matrix_UB_32      -0.0462820000
_diffrn_orient_matrix_UB_33      -0.0633953000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7485
_reflns_number_total             10745
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (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    ?
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         10745
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0655
_refine_ls_restrained_S_all      1.019
_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)+(0.1081P)²+0.3048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.2002
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C21(H21), C23(H23), C25(H25), C26(H26),
  C27(H27), C29(H29), C30(H30), C31(H31), C52(H52), C53(H53), C55(H55),
 C57(H57), C59(H59), C60(H60), C61(H61), C63(H63), C64(H64), C65(H65), C68(H68),
  C69(H69), C71(H71), C73(H73), C75(H75), C76(H76), C77(H77), C79(H79),
 C80(H80), C81(H81)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.62859(6) 0.75118(4) 0.50844(3) 0.04558(16) Uani 1 1 d . . . . .
Cl1 Cl 0.22258(14) 0.95640(13) 0.76804(7) 0.0866(4) Uani 1 1 d . . . . .
Cl2 Cl 0.24287(16) 0.48608(16) 0.23420(9) 0.1023(5) Uani 1 1 d . . . . .
O1 O 0.4988(3) 0.7114(2) 0.57261(16) 0.0574(7) Uani 1 1 d . . . . .
O2 O 0.4943(3) 0.7739(2) 0.43537(19) 0.0654(8) Uani 1 1 d . . . . .
N1 N 0.6245(3) 0.8979(2) 0.53898(17) 0.0469(7) Uani 1 1 d . . . . .
N2 N 0.7652(3) 0.8069(3) 0.44872(17) 0.0527(8) Uani 1 1 d . . . . .
N3 N 0.6491(3) 0.6052(2) 0.48011(17) 0.0470(7) Uani 1 1 d . . . . .
N4 N 0.7749(3) 0.7128(3) 0.57737(16) 0.0479(7) Uani 1 1 d . . . . .
C1 C 0.4459(4) 0.7693(3) 0.6165(2) 0.0520(9) Uani 1 1 d . . . . .
C2 C 0.3577(5) 0.7248(4) 0.6608(2) 0.0629(11) Uani 1 1 d . . . . .
H2 H 0.3435 0.6544 0.6582 0.076 Uiso 1 1 calc R . . . .
C3 C 0.2938(4) 0.7804(4) 0.7065(2) 0.0671(12) Uani 1 1 d . . . . .
H3 H 0.2372 0.7479 0.7343 0.080 Uiso 1 1 calc R . . . .
C4 C 0.3121(4) 0.8852(4) 0.7119(2) 0.0625(11) Uani 1 1 d . . . . .
C5 C 0.3969(4) 0.9343(4) 0.6713(2) 0.0570(9) Uani 1 1 d . . . . .
H5 H 0.4086 1.0048 0.6753 0.068 Uiso 1 1 calc R . . . .
C6 C 0.4655(4) 0.8780(3) 0.6241(2) 0.0495(8) Uani 1 1 d . . . . .
C7 C 0.5514(4) 0.9358(3) 0.5841(2) 0.0493(8) Uani 1 1 d . . . . .
H7 H 0.5548 1.0063 0.5912 0.059 Uiso 1 1 calc R . . . .
C8 C 0.7124(4) 0.9619(3) 0.5053(2) 0.0511(9) Uani 1 1 d . . . . .
C9 C 0.7281(5) 1.0651(3) 0.5141(3) 0.0644(11) Uani 1 1 d . . . . .
H9 H 0.6789 1.1010 0.5444 0.077 Uiso 1 1 calc R . . . .
C10 C 0.8213(6) 1.1175(4) 0.4761(3) 0.0816(16) Uani 1 1 d . . . . .
H10 H 0.8321 1.1879 0.4821 0.098 Uiso 1 1 calc R . . . .
C11 C 0.8940(5) 1.0674(5) 0.4316(3) 0.0853(18) Uani 1 1 d . . . . .
H11 H 0.9542 1.1036 0.4079 0.102 Uiso 1 1 calc R . . . .
C12 C 0.8794(4) 0.9617(4) 0.4211(3) 0.0698(14) Uani 1 1 d . . . . .
C13 C 0.9472(5) 0.9032(6) 0.3744(3) 0.089(2) Uani 1 1 d . . . . .
H13 H 1.0076 0.9352 0.3484 0.106 Uiso 1 1 calc R . . . .
C14 C 0.9256(5) 0.8009(6) 0.3668(3) 0.0830(17) Uani 1 1 d . . . . .
H14 H 0.9728 0.7619 0.3372 0.100 Uiso 1 1 calc R . . . .
C15 C 0.8311(5) 0.7557(5) 0.4044(2) 0.0695(13) Uani 1 1 d . . . . .
H15 H 0.8136 0.6862 0.3979 0.083 Uiso 1 1 calc R . . . .
C16 C 0.7857(4) 0.9098(4) 0.4581(2) 0.0550(10) Uani 1 1 d . . . . .
C17 C 0.4406(4) 0.7062(4) 0.3933(2) 0.0586(10) Uani 1 1 d . . . . .
C18 C 0.3396(5) 0.7376(5) 0.3456(3) 0.0736(13) Uani 1 1 d . . . . .
H18 H 0.3134 0.8055 0.3465 0.088 Uiso 1 1 calc R . . . .
C19 C 0.2795(6) 0.6714(5) 0.2984(3) 0.0804(16) Uani 1 1 d . . . . .
H19 H 0.2146 0.6947 0.2675 0.097 Uiso 1 1 calc R . . . .
C20 C 0.3160(5) 0.5686(5) 0.2967(3) 0.0737(14) Uani 1 1 d . . . . .
C21 C 0.4087(4) 0.5329(4) 0.3424(2) 0.0637(11) Uani 1 1 d . . . . .
H21 H 0.4303 0.4640 0.3414 0.076 Uiso 1 1 calc R . . . .
C22 C 0.4726(4) 0.5997(3) 0.3913(2) 0.0539(9) Uani 1 1 d . . . . .
C23 C 0.5719(4) 0.5545(3) 0.4357(2) 0.0501(8) Uani 1 1 d . . . . .
H23 H 0.5820 0.4839 0.4326 0.060 Uiso 1 1 calc R . . . .
C24 C 0.7489(4) 0.5533(3) 0.5177(2) 0.0520(9) Uani 1 1 d . . . . .
C25 C 0.7857(5) 0.4541(4) 0.5092(3) 0.0673(12) Uani 1 1 d . . . . .
H25 H 0.7413 0.4124 0.4764 0.081 Uiso 1 1 calc R . . . .
C26 C 0.8909(6) 0.4143(4) 0.5500(3) 0.0790(15) Uani 1 1 d . . . . .
H26 H 0.9164 0.3472 0.5428 0.095 Uiso 1 1 calc R . . . .
C27 C 0.9556(6) 0.4725(4) 0.5997(3) 0.0765(14) Uani 1 1 d . . . . .
H27 H 1.0237 0.4445 0.6264 0.092 Uiso 1 1 calc R . . . .
C28 C 0.9201(4) 0.5753(4) 0.6110(2) 0.0593(10) Uani 1 1 d . . . . .
C29 C 0.9800(5) 0.6411(4) 0.6613(3) 0.0677(12) Uani 1 1 d . . . . .
H29 H 1.0492 0.6180 0.6896 0.081 Uiso 1 1 calc R . . . .
C30 C 0.9378(5) 0.7376(4) 0.6687(2) 0.0650(11) Uani 1 1 d . . . . .
H30 H 0.9773 0.7814 0.7019 0.078 Uiso 1 1 calc R . . . .
C31 C 0.8340(4) 0.7707(4) 0.6259(2) 0.0564(9) Uani 1 1 d . . . . .
H31 H 0.8048 0.8371 0.6319 0.068 Uiso 1 1 calc R . . . .
C32 C 0.8155(4) 0.6145(3) 0.5693(2) 0.0490(8) Uani 1 1 d . . . . .
Fe51 Fe 0.11618(6) 0.74948(4) 0.00710(3) 0.04954(18) Uani 1 1 d . . . . .
Cl51 Cl -0.27280(14) 0.53768(14) 0.27388(7) 0.0898(4) Uani 1 1 d . . . . .
Cl52 Cl -0.25166(16) 1.02815(17) -0.26389(8) 0.1015(5) Uani 1 1 d . . . . .
O51 O -0.0130(3) 0.7828(2) 0.07515(18) 0.0655(8) Uani 1 1 d . . . . .
O52 O -0.0168(4) 0.7349(3) -0.0719(2) 0.0736(9) Uani 1 1 d . . . . .
N51 N 0.1201(3) 0.5991(2) 0.04081(17) 0.0464(7) Uani 1 1 d . . . . .
N52 N 0.2587(3) 0.6829(3) -0.05350(18) 0.0550(8) Uani 1 1 d . . . . .
N53 N 0.1499(3) 0.9001(3) -0.02159(18) 0.0513(7) Uani 1 1 d . . . . .
N54 N 0.2749(3) 0.7950(3) 0.07657(17) 0.0503(7) Uani 1 1 d . . . . .
C51 C -0.0634(4) 0.7258(3) 0.1194(2) 0.0557(9) Uani 1 1 d . . . . .
C52 C -0.1514(5) 0.7702(4) 0.1645(3) 0.0703(12) Uani 1 1 d . . . . .
H52 H -0.1677 0.8400 0.1622 0.084 Uiso 1 1 calc R . . . .
C53 C -0.2123(5) 0.7132(5) 0.2110(3) 0.0700(13) Uani 1 1 d . . . . .
H53 H -0.2691 0.7444 0.2397 0.084 Uiso 1 1 calc R . . . .
C54 C -0.1898(5) 0.6093(4) 0.2155(2) 0.0629(11) Uani 1 1 d . . . . .
C55 C -0.1049(4) 0.5624(4) 0.1751(2) 0.0568(9) Uani 1 1 d . . . . .
H55 H -0.0892 0.4928 0.1797 0.068 Uiso 1 1 calc R . . . .
C56 C -0.0400(4) 0.6190(3) 0.1261(2) 0.0515(9) Uani 1 1 d . . . . .
C57 C 0.0463(4) 0.5623(3) 0.0862(2) 0.0485(8) Uani 1 1 d . . . . .
H57 H 0.0502 0.4922 0.0932 0.058 Uiso 1 1 calc R . . . .
C58 C 0.2087(4) 0.5342(3) 0.0083(2) 0.0518(9) Uani 1 1 d . . . . .
C59 C 0.2267(5) 0.4318(4) 0.0201(3) 0.0663(12) Uani 1 1 d . . . . .
H59 H 0.1785 0.3993 0.0519 0.080 Uiso 1 1 calc R . . . .
C60 C 0.3162(6) 0.3765(4) -0.0153(4) 0.0860(18) Uani 1 1 d . . . . .
H60 H 0.3257 0.3070 -0.0072 0.103 Uiso 1 1 calc R . . . .
C61 C 0.3901(5) 0.4217(5) -0.0613(3) 0.0878(19) Uani 1 1 d . . . . .
H61 H 0.4509 0.3835 -0.0834 0.105 Uiso 1 1 calc R . . . .
C62 C 0.3745(4) 0.5270(5) -0.0758(3) 0.0697(13) Uani 1 1 d . . . . .
C63 C 0.4434(5) 0.5788(6) -0.1245(3) 0.0865(19) Uani 1 1 d . . . . .
H63 H 0.5054 0.5449 -0.1486 0.104 Uiso 1 1 calc R . . . .
C64 C 0.4178(6) 0.6790(7) -0.1360(3) 0.091(2) Uani 1 1 d . . . . .
H64 H 0.4630 0.7145 -0.1677 0.109 Uiso 1 1 calc R . . . .
C65 C 0.3239(5) 0.7285(5) -0.1001(3) 0.0736(14) Uani 1 1 d . . . . .
H65 H 0.3064 0.7967 -0.1094 0.088 Uiso 1 1 calc R . . . .
C66 C 0.2815(4) 0.5824(3) -0.0412(2) 0.0530(9) Uani 1 1 d . . . . .
C67 C -0.0680(5) 0.8036(4) -0.1110(2) 0.0607(10) Uani 1 1 d . . . . .
C68 C -0.1731(6) 0.7750(5) -0.1590(3) 0.0810(15) Uani 1 1 d . . . . .
H68 H -0.2048 0.7081 -0.1597 0.097 Uiso 1 1 calc R . . . .
C69 C -0.2284(6) 0.8430(6) -0.2038(3) 0.0843(17) Uani 1 1 d . . . . .
H69 H -0.2960 0.8217 -0.2347 0.101 Uiso 1 1 calc R . . . .
C70 C -0.1841(5) 0.9444(5) -0.2036(3) 0.0702(13) Uani 1 1 d . . . . .
C71 C -0.0872(4) 0.9754(4) -0.1575(2) 0.0632(11) Uani 1 1 d . . . . .
H71 H -0.0592 1.0433 -0.1572 0.076 Uiso 1 1 calc R . . . .
C72 C -0.0274(4) 0.9080(3) -0.1100(2) 0.0560(9) Uani 1 1 d . . . . .
C73 C 0.0747(4) 0.9498(3) -0.0653(2) 0.0517(9) Uani 1 1 d . . . . .
H73 H 0.0893 1.0199 -0.0675 0.062 Uiso 1 1 calc R . . . .
C74 C 0.2534(4) 0.9513(3) 0.0166(2) 0.0506(9) Uani 1 1 d . . . . .
C75 C 0.2951(5) 1.0503(4) 0.0079(3) 0.0694(12) Uani 1 1 d . . . . .
H75 H 0.2529 1.0905 -0.0251 0.083 Uiso 1 1 calc R . . . .
C76 C 0.4015(6) 1.0909(4) 0.0489(3) 0.0808(16) Uani 1 1 d . . . . .
H76 H 0.4283 1.1580 0.0423 0.097 Uiso 1 1 calc R . . . .
C77 C 0.4657(5) 1.0353(4) 0.0973(3) 0.0779(14) Uani 1 1 d . . . . .
H77 H 0.5359 1.0642 0.1233 0.093 Uiso 1 1 calc R . . . .
C78 C 0.4265(4) 0.9331(4) 0.1086(3) 0.0606(10) Uani 1 1 d . . . . .
C79 C 0.4862(4) 0.8708(4) 0.1581(3) 0.0676(12) Uani 1 1 d . . . . .
H79 H 0.5573 0.8955 0.1854 0.081 Uiso 1 1 calc R . . . .
C80 C 0.4411(5) 0.7743(4) 0.1666(2) 0.0663(11) Uani 1 1 d . . . . .
H80 H 0.4806 0.7323 0.1995 0.080 Uiso 1 1 calc R . . . .
C81 C 0.3332(4) 0.7391(4) 0.1246(2) 0.0597(10) Uani 1 1 d . . . . .
H81 H 0.3014 0.6733 0.1310 0.072 Uiso 1 1 calc R . . . .
C82 C 0.3191(4) 0.8924(3) 0.0681(2) 0.0487(8) Uani 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 O1 1.968(3) . ?
Fe1 O2 1.954(4) . ?
Fe1 N1 2.001(3) . ?
Fe1 N2 2.028(3) . ?
Fe1 N3 1.995(3) . ?
Fe1 N4 2.030(3) . ?
Cl1 C4 1.746(4) . ?
Cl2 C20 1.747(6) . ?
O1 C1 1.288(5) . ?
O2 C17 1.294(6) . ?
N1 C7 1.295(5) . ?
N1 C8 1.427(5) . ?
N2 C15 1.316(6) . ?
N2 C16 1.367(6) . ?
N3 C23 1.307(5) . ?
N3 C24 1.411(5) . ?
N4 C31 1.319(6) . ?
N4 C32 1.366(5) . ?
C1 C2 1.425(6) . ?
C1 C6 1.437(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.354(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(8) . ?
C4 C5 1.380(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.405(6) . ?
C6 C7 1.439(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.365(6) . ?
C8 C16 1.405(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.429(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.352(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.399(9) . ?
C12 C13 1.408(9) . ?
C12 C16 1.419(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.358(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(7) . ?
C15 H15 0.9300 . ?
C17 C18 1.422(7) . ?
C17 C22 1.435(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.369(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.399(9) . ?
C20 C21 1.358(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.411(7) . ?
C22 C23 1.438(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.366(6) . ?
C24 C32 1.416(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.412(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.360(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.414(7) . ?
C28 C29 1.406(7) . ?
C28 C32 1.415(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.346(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.391(7) . ?
C31 H31 0.9300 . ?
Fe51 O51 1.993(3) . ?
Fe51 O52 2.005(4) . ?
Fe51 N51 2.085(3) . ?
Fe51 N52 2.133(3) . ?
Fe51 N53 2.089(3) . ?
Fe51 N54 2.131(4) . ?
Cl51 C54 1.752(5) . ?
Cl52 C70 1.743(5) . ?
O51 C51 1.286(5) . ?
O52 C67 1.286(6) . ?
N51 C57 1.304(5) . ?
N51 C58 1.426(5) . ?
N52 C65 1.317(6) . ?
N52 C66 1.360(6) . ?
N53 C73 1.304(6) . ?
N53 C74 1.418(5) . ?
N54 C81 1.320(6) . ?
N54 C82 1.364(5) . ?
C51 C52 1.430(6) . ?
C51 C56 1.426(6) . ?
C52 H52 0.9300 . ?
C52 C53 1.368(7) . ?
C53 H53 0.9300 . ?
C53 C54 1.384(8) . ?
C54 C55 1.362(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.421(6) . ?
C56 C57 1.428(6) . ?
C57 H57 0.9300 . ?
C58 C59 1.374(6) . ?
C58 C66 1.418(6) . ?
C59 H59 0.9300 . ?
C59 C60 1.391(7) . ?
C60 H60 0.9300 . ?
C60 C61 1.358(10) . ?
C61 H61 0.9300 . ?
C61 C62 1.419(9) . ?
C62 C63 1.407(9) . ?
C62 C66 1.409(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.359(10) . ?
C64 H64 0.9300 . ?
C64 C65 1.392(8) . ?
C65 H65 0.9300 . ?
C67 C68 1.428(8) . ?
C67 C72 1.422(7) . ?
C68 H68 0.9300 . ?
C68 C69 1.363(9) . ?
C69 H69 0.9300 . ?
C69 C70 1.397(9) . ?
C70 C71 1.355(7) . ?
C71 H71 0.9300 . ?
C71 C72 1.410(7) . ?
C72 C73 1.422(6) . ?
C73 H73 0.9300 . ?
C74 C75 1.376(6) . ?
C74 C82 1.420(6) . ?
C75 H75 0.9300 . ?
C75 C76 1.409(7) . ?
C76 H76 0.9300 . ?
C76 C77 1.348(8) . ?
C77 H77 0.9300 . ?
C77 C78 1.418(7) . ?
C78 C79 1.394(7) . ?
C78 C82 1.413(6) . ?
C79 H79 0.9300 . ?
C79 C80 1.356(7) . ?
C80 H80 0.9300 . ?
C80 C81 1.407(7) . ?
C81 H81 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
O1 Fe1 N1 92.03(13) . . ?
O1 Fe1 N2 173.54(14) . . ?
O1 Fe1 N3 90.67(13) . . ?
O1 Fe1 N4 90.38(13) . . ?
O2 Fe1 O1 92.25(14) . . ?
O2 Fe1 N1 91.60(14) . . ?
O2 Fe1 N2 89.82(15) . . ?
O2 Fe1 N3 92.41(14) . . ?
O2 Fe1 N4 172.99(13) . . ?
N1 Fe1 N2 81.79(14) . . ?
N1 Fe1 N4 94.80(14) . . ?
N2 Fe1 N4 88.26(13) . . ?
N3 Fe1 N1 175.08(13) . . ?
N3 Fe1 N2 95.36(14) . . ?
N3 Fe1 N4 81.06(14) . . ?
C1 O1 Fe1 127.4(3) . . ?
C17 O2 Fe1 127.2(3) . . ?
C7 N1 Fe1 126.1(3) . . ?
C7 N1 C8 120.7(3) . . ?
C8 N1 Fe1 113.3(3) . . ?
C15 N2 Fe1 127.5(4) . . ?
C15 N2 C16 120.0(4) . . ?
C16 N2 Fe1 112.6(3) . . ?
C23 N3 Fe1 125.6(3) . . ?
C23 N3 C24 119.6(3) . . ?
C24 N3 Fe1 114.5(3) . . ?
C31 N4 Fe1 128.3(3) . . ?
C31 N4 C32 118.6(4) . . ?
C32 N4 Fe1 113.1(3) . . ?
O1 C1 C2 118.9(4) . . ?
O1 C1 C6 125.4(3) . . ?
C2 C1 C6 115.7(4) . . ?
C1 C2 H2 118.5 . . ?
C3 C2 C1 122.9(5) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 Cl1 119.7(4) . . ?
C5 C4 Cl1 119.9(4) . . ?
C5 C4 C3 120.4(4) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C7 123.4(4) . . ?
C5 C6 C1 120.4(4) . . ?
C5 C6 C7 116.2(4) . . ?
N1 C7 C6 125.5(4) . . ?
N1 C7 H7 117.3 . . ?
C6 C7 H7 117.3 . . ?
C9 C8 N1 126.5(4) . . ?
C9 C8 C16 119.4(4) . . ?
C16 C8 N1 114.1(4) . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.1(5) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.7(5) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 124.9(5) . . ?
C11 C12 C16 117.8(5) . . ?
C13 C12 C16 117.3(5) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(5) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.9 . . ?
C13 C14 C15 118.3(5) . . ?
C15 C14 H14 120.9 . . ?
N2 C15 C14 123.1(6) . . ?
N2 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
N2 C16 C8 118.2(3) . . ?
N2 C16 C12 120.3(4) . . ?
C8 C16 C12 121.4(5) . . ?
O2 C17 C18 118.5(4) . . ?
O2 C17 C22 125.4(4) . . ?
C18 C17 C22 116.1(5) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.3(5) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 Cl2 119.5(4) . . ?
C21 C20 Cl2 119.8(5) . . ?
C21 C20 C19 120.8(5) . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(5) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C23 123.7(4) . . ?
C21 C22 C17 120.5(4) . . ?
C21 C22 C23 115.7(4) . . ?
N3 C23 C22 124.8(4) . . ?
N3 C23 H23 117.6 . . ?
C22 C23 H23 117.6 . . ?
N3 C24 C32 113.8(3) . . ?
C25 C24 N3 127.5(4) . . ?
C25 C24 C32 118.8(4) . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(5) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(5) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(5) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C32 117.7(5) . . ?
C29 C28 C27 124.8(5) . . ?
C29 C28 C32 117.5(4) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 119.0(4) . . ?
C31 C30 H30 120.5 . . ?
N4 C31 C30 123.4(4) . . ?
N4 C31 H31 118.3 . . ?
C30 C31 H31 118.3 . . ?
N4 C32 C24 117.5(4) . . ?
N4 C32 C28 121.2(4) . . ?
C28 C32 C24 121.3(4) . . ?
O51 Fe51 O52 94.76(16) . . ?
O51 Fe51 N51 89.41(13) . . ?
O51 Fe51 N52 167.21(14) . . ?
O51 Fe51 N53 96.25(13) . . ?
O51 Fe51 N54 91.86(14) . . ?
O52 Fe51 N51 99.95(14) . . ?
O52 Fe51 N52 89.87(15) . . ?
O52 Fe51 N53 88.79(14) . . ?
O52 Fe51 N54 165.83(14) . . ?
N51 Fe51 N52 78.04(14) . . ?
N51 Fe51 N53 169.19(13) . . ?
N51 Fe51 N54 92.62(13) . . ?
N53 Fe51 N52 95.76(14) . . ?
N53 Fe51 N54 78.03(14) . . ?
N54 Fe51 N52 86.34(13) . . ?
C51 O51 Fe51 130.1(3) . . ?
C67 O52 Fe51 129.8(3) . . ?
C57 N51 Fe51 124.9(3) . . ?
C57 N51 C58 120.2(3) . . ?
C58 N51 Fe51 114.9(3) . . ?
C65 N52 Fe51 127.0(4) . . ?
C65 N52 C66 118.7(4) . . ?
C66 N52 Fe51 114.3(3) . . ?
C73 N53 Fe51 124.3(3) . . ?
C73 N53 C74 120.4(3) . . ?
C74 N53 Fe51 114.9(3) . . ?
C81 N54 Fe51 127.0(3) . . ?
C81 N54 C82 118.7(4) . . ?
C82 N54 Fe51 114.3(3) . . ?
O51 C51 C52 118.9(4) . . ?
O51 C51 C56 124.5(4) . . ?
C56 C51 C52 116.6(4) . . ?
C51 C52 H52 119.0 . . ?
C53 C52 C51 121.9(5) . . ?
C53 C52 H52 119.0 . . ?
C52 C53 H53 119.9 . . ?
C52 C53 C54 120.2(4) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 Cl51 119.2(4) . . ?
C55 C54 Cl51 119.9(4) . . ?
C55 C54 C53 120.9(4) . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.5(4) . . ?
C56 C55 H55 119.8 . . ?
C51 C56 C57 124.3(4) . . ?
C55 C56 C51 119.8(4) . . ?
C55 C56 C57 115.9(4) . . ?
N51 C57 C56 126.5(4) . . ?
N51 C57 H57 116.8 . . ?
C56 C57 H57 116.8 . . ?
C59 C58 N51 126.1(4) . . ?
C59 C58 C66 119.0(4) . . ?
C66 C58 N51 115.0(4) . . ?
C58 C59 H59 119.7 . . ?
C58 C59 C60 120.7(5) . . ?
C60 C59 H59 119.7 . . ?
C59 C60 H60 119.3 . . ?
C61 C60 C59 121.5(6) . . ?
C61 C60 H60 119.3 . . ?
C60 C61 H61 119.9 . . ?
C60 C61 C62 120.1(5) . . ?
C62 C61 H61 119.9 . . ?
C63 C62 C61 123.8(5) . . ?
C63 C62 C66 117.9(6) . . ?
C66 C62 C61 118.4(5) . . ?
C62 C63 H63 120.5 . . ?
C64 C63 C62 118.9(5) . . ?
C64 C63 H63 120.5 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.0(5) . . ?
C65 C64 H64 120.0 . . ?
N52 C65 C64 122.8(6) . . ?
N52 C65 H65 118.6 . . ?
C64 C65 H65 118.6 . . ?
N52 C66 C58 117.8(3) . . ?
N52 C66 C62 121.8(4) . . ?
C62 C66 C58 120.4(4) . . ?
O52 C67 C68 118.9(5) . . ?
O52 C67 C72 124.4(4) . . ?
C72 C67 C68 116.7(5) . . ?
C67 C68 H68 119.0 . . ?
C69 C68 C67 121.9(6) . . ?
C69 C68 H68 119.0 . . ?
C68 C69 H69 119.8 . . ?
C68 C69 C70 120.5(5) . . ?
C70 C69 H69 119.8 . . ?
C69 C70 Cl52 119.5(4) . . ?
C71 C70 Cl52 121.1(5) . . ?
C71 C70 C69 119.4(5) . . ?
C70 C71 H71 118.9 . . ?
C70 C71 C72 122.1(5) . . ?
C72 C71 H71 118.9 . . ?
C71 C72 C67 119.3(4) . . ?
C71 C72 C73 116.4(4) . . ?
C73 C72 C67 124.3(4) . . ?
N53 C73 C72 126.8(4) . . ?
N53 C73 H73 116.6 . . ?
C72 C73 H73 116.6 . . ?
N53 C74 C82 115.2(3) . . ?
C75 C74 N53 126.3(4) . . ?
C75 C74 C82 118.5(4) . . ?
C74 C75 H75 119.9 . . ?
C74 C75 C76 120.2(5) . . ?
C76 C75 H75 119.9 . . ?
C75 C76 H76 119.0 . . ?
C77 C76 C75 121.9(5) . . ?
C77 C76 H76 119.0 . . ?
C76 C77 H77 119.9 . . ?
C76 C77 C78 120.2(5) . . ?
C78 C77 H77 119.9 . . ?
C79 C78 C77 124.0(5) . . ?
C79 C78 C82 118.0(4) . . ?
C82 C78 C77 118.0(5) . . ?
C78 C79 H79 119.8 . . ?
C80 C79 C78 120.3(4) . . ?
C80 C79 H79 119.8 . . ?
C79 C80 H80 120.7 . . ?
C79 C80 C81 118.5(5) . . ?
C81 C80 H80 120.7 . . ?
N54 C81 C80 123.1(4) . . ?
N54 C81 H81 118.5 . . ?
C80 C81 H81 118.5 . . ?
N54 C82 C74 117.5(4) . . ?
N54 C82 C78 121.3(4) . . ?
C78 C82 C74 121.1(4) . . ?

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 O1 C1 C2 -177.2(3) . . . . ?
Fe1 O1 C1 C6 4.4(6) . . . . ?
Fe1 O2 C17 C18 177.0(3) . . . . ?
Fe1 O2 C17 C22 -1.7(6) . . . . ?
Fe1 N1 C7 C6 4.4(6) . . . . ?
Fe1 N1 C8 C9 177.9(4) . . . . ?
Fe1 N1 C8 C16 -0.7(4) . . . . ?
Fe1 N2 C15 C14 -178.4(4) . . . . ?
Fe1 N2 C16 C8 -0.4(5) . . . . ?
Fe1 N2 C16 C12 179.2(3) . . . . ?
Fe1 N3 C23 C22 11.3(6) . . . . ?
Fe1 N3 C24 C25 -179.3(4) . . . . ?
Fe1 N3 C24 C32 0.6(4) . . . . ?
Fe1 N4 C31 C30 -177.1(3) . . . . ?
Fe1 N4 C32 C24 -2.5(4) . . . . ?
Fe1 N4 C32 C28 177.5(3) . . . . ?
Cl1 C4 C5 C6 -177.5(3) . . . . ?
Cl2 C20 C21 C22 177.3(3) . . . . ?
O1 C1 C2 C3 -177.3(4) . . . . ?
O1 C1 C6 C5 176.5(4) . . . . ?
O1 C1 C6 C7 -1.9(7) . . . . ?
O2 C17 C18 C19 178.6(5) . . . . ?
O2 C17 C22 C21 -179.0(4) . . . . ?
O2 C17 C22 C23 -1.2(7) . . . . ?
N1 C8 C9 C10 179.9(4) . . . . ?
N1 C8 C16 N2 0.8(5) . . . . ?
N1 C8 C16 C12 -178.9(4) . . . . ?
N3 C24 C25 C26 178.1(5) . . . . ?
N3 C24 C32 N4 1.3(5) . . . . ?
N3 C24 C32 C28 -178.8(4) . . . . ?
C1 C2 C3 C4 0.0(8) . . . . ?
C1 C6 C7 N1 -2.9(7) . . . . ?
C2 C1 C6 C5 -2.0(6) . . . . ?
C2 C1 C6 C7 179.6(4) . . . . ?
C2 C3 C4 Cl1 176.8(4) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C3 C4 C5 C6 -0.1(7) . . . . ?
C4 C5 C6 C1 1.5(7) . . . . ?
C4 C5 C6 C7 179.9(4) . . . . ?
C5 C6 C7 N1 178.7(4) . . . . ?
C6 C1 C2 C3 1.3(7) . . . . ?
C7 N1 C8 C9 -1.8(7) . . . . ?
C7 N1 C8 C16 179.6(4) . . . . ?
C8 N1 C7 C6 -176.0(4) . . . . ?
C8 C9 C10 C11 0.1(8) . . . . ?
C9 C8 C16 N2 -178.0(4) . . . . ?
C9 C8 C16 C12 2.4(6) . . . . ?
C9 C10 C11 C12 0.4(9) . . . . ?
C10 C11 C12 C13 177.8(5) . . . . ?
C10 C11 C12 C16 0.4(8) . . . . ?
C11 C12 C13 C14 -179.1(6) . . . . ?
C11 C12 C16 N2 178.6(4) . . . . ?
C11 C12 C16 C8 -1.8(7) . . . . ?
C12 C13 C14 C15 2.4(9) . . . . ?
C13 C12 C16 N2 0.9(6) . . . . ?
C13 C12 C16 C8 -179.4(4) . . . . ?
C13 C14 C15 N2 -2.6(9) . . . . ?
C15 N2 C16 C8 179.3(4) . . . . ?
C15 N2 C16 C12 -1.1(6) . . . . ?
C16 N2 C15 C14 1.9(7) . . . . ?
C16 C8 C9 C10 -1.5(7) . . . . ?
C16 C12 C13 C14 -1.7(8) . . . . ?
C17 C18 C19 C20 0.9(8) . . . . ?
C17 C22 C23 N3 -4.0(6) . . . . ?
C18 C17 C22 C21 2.2(6) . . . . ?
C18 C17 C22 C23 -180.0(4) . . . . ?
C18 C19 C20 Cl2 -177.6(4) . . . . ?
C18 C19 C20 C21 1.4(8) . . . . ?
C19 C20 C21 C22 -1.8(7) . . . . ?
C20 C21 C22 C17 -0.1(7) . . . . ?
C20 C21 C22 C23 -178.1(4) . . . . ?
C21 C22 C23 N3 173.9(4) . . . . ?
C22 C17 C18 C19 -2.6(7) . . . . ?
C23 N3 C24 C25 6.9(6) . . . . ?
C23 N3 C24 C32 -173.1(3) . . . . ?
C24 N3 C23 C22 -175.7(4) . . . . ?
C24 C25 C26 C27 1.8(9) . . . . ?
C25 C24 C32 N4 -178.8(4) . . . . ?
C25 C24 C32 C28 1.2(6) . . . . ?
C25 C26 C27 C28 -1.0(10) . . . . ?
C26 C27 C28 C29 179.4(5) . . . . ?
C26 C27 C28 C32 0.3(8) . . . . ?
C27 C28 C29 C30 -179.0(5) . . . . ?
C27 C28 C32 N4 179.6(4) . . . . ?
C27 C28 C32 C24 -0.4(6) . . . . ?
C28 C29 C30 C31 0.1(7) . . . . ?
C29 C28 C32 N4 0.4(6) . . . . ?
C29 C28 C32 C24 -179.6(4) . . . . ?
C29 C30 C31 N4 -0.9(7) . . . . ?
C31 N4 C32 C24 178.9(4) . . . . ?
C31 N4 C32 C28 -1.1(6) . . . . ?
C32 N4 C31 C30 1.4(6) . . . . ?
C32 C24 C25 C26 -1.9(7) . . . . ?
C32 C28 C29 C30 0.1(7) . . . . ?
Fe51 O51 C51 C52 177.6(3) . . . . ?
Fe51 O51 C51 C56 -3.9(7) . . . . ?
Fe51 O52 C67 C68 -172.5(4) . . . . ?
Fe51 O52 C67 C72 7.3(7) . . . . ?
Fe51 N51 C57 C56 -7.0(6) . . . . ?
Fe51 N51 C58 C59 -178.1(4) . . . . ?
Fe51 N51 C58 C66 0.9(4) . . . . ?
Fe51 N52 C65 C64 178.4(4) . . . . ?
Fe51 N52 C66 C58 1.0(5) . . . . ?
Fe51 N52 C66 C62 -178.8(3) . . . . ?
Fe51 N53 C73 C72 -12.3(6) . . . . ?
Fe51 N53 C74 C75 180.0(4) . . . . ?
Fe51 N53 C74 C82 0.6(4) . . . . ?
Fe51 N54 C81 C80 177.4(3) . . . . ?
Fe51 N54 C82 C74 1.8(4) . . . . ?
Fe51 N54 C82 C78 -177.9(3) . . . . ?
Cl51 C54 C55 C56 178.0(3) . . . . ?
Cl52 C70 C71 C72 -177.3(3) . . . . ?
O51 C51 C52 C53 177.4(5) . . . . ?
O51 C51 C56 C55 -177.5(4) . . . . ?
O51 C51 C56 C57 2.5(7) . . . . ?
O52 C67 C68 C69 -177.4(5) . . . . ?
O52 C67 C72 C71 177.3(4) . . . . ?
O52 C67 C72 C73 -0.3(7) . . . . ?
N51 C58 C59 C60 179.8(5) . . . . ?
N51 C58 C66 N52 -1.2(5) . . . . ?
N51 C58 C66 C62 178.5(4) . . . . ?
N53 C74 C75 C76 -178.7(5) . . . . ?
N53 C74 C82 N54 -1.6(5) . . . . ?
N53 C74 C82 C78 178.2(4) . . . . ?
C51 C52 C53 C54 0.0(8) . . . . ?
C51 C56 C57 N51 3.5(7) . . . . ?
C52 C51 C56 C55 1.0(6) . . . . ?
C52 C51 C56 C57 -179.0(4) . . . . ?
C52 C53 C54 Cl51 -178.2(4) . . . . ?
C52 C53 C54 C55 1.5(8) . . . . ?
C53 C54 C55 C56 -1.7(7) . . . . ?
C54 C55 C56 C51 0.4(7) . . . . ?
C54 C55 C56 C57 -179.6(4) . . . . ?
C55 C56 C57 N51 -176.5(4) . . . . ?
C56 C51 C52 C53 -1.2(8) . . . . ?
C57 N51 C58 C59 -0.3(6) . . . . ?
C57 N51 C58 C66 178.6(4) . . . . ?
C58 N51 C57 C56 175.4(4) . . . . ?
C58 C59 C60 C61 1.2(9) . . . . ?
C59 C58 C66 N52 177.8(4) . . . . ?
C59 C58 C66 C62 -2.4(6) . . . . ?
C59 C60 C61 C62 -1.7(9) . . . . ?
C60 C61 C62 C63 -177.5(5) . . . . ?
C60 C61 C62 C66 0.1(8) . . . . ?
C61 C62 C63 C64 177.8(5) . . . . ?
C61 C62 C66 N52 -178.3(4) . . . . ?
C61 C62 C66 C58 1.9(7) . . . . ?
C62 C63 C64 C65 -0.6(9) . . . . ?
C63 C62 C66 N52 -0.6(7) . . . . ?
C63 C62 C66 C58 179.7(4) . . . . ?
C63 C64 C65 N52 1.5(9) . . . . ?
C65 N52 C66 C58 -178.9(4) . . . . ?
C65 N52 C66 C62 1.4(7) . . . . ?
C66 N52 C65 C64 -1.8(8) . . . . ?
C66 C58 C59 C60 0.9(7) . . . . ?
C66 C62 C63 C64 0.2(8) . . . . ?
C67 C68 C69 C70 -0.7(9) . . . . ?
C67 C72 C73 N53 3.6(7) . . . . ?
C68 C67 C72 C71 -3.0(6) . . . . ?
C68 C67 C72 C73 179.4(4) . . . . ?
C68 C69 C70 Cl52 177.1(4) . . . . ?
C68 C69 C70 C71 -1.3(8) . . . . ?
C69 C70 C71 C72 1.1(7) . . . . ?
C70 C71 C72 C67 1.1(7) . . . . ?
C70 C71 C72 C73 178.9(4) . . . . ?
C71 C72 C73 N53 -174.1(4) . . . . ?
C72 C67 C68 C69 2.8(8) . . . . ?
C73 N53 C74 C75 -7.5(6) . . . . ?
C73 N53 C74 C82 173.1(3) . . . . ?
C74 N53 C73 C72 175.9(4) . . . . ?
C74 C75 C76 C77 0.1(9) . . . . ?
C75 C74 C82 N54 179.0(4) . . . . ?
C75 C74 C82 C78 -1.3(6) . . . . ?
C75 C76 C77 C78 -0.3(10) . . . . ?
C76 C77 C78 C79 -179.1(6) . . . . ?
C76 C77 C78 C82 -0.2(8) . . . . ?
C77 C78 C79 C80 178.7(5) . . . . ?
C77 C78 C82 N54 -179.2(4) . . . . ?
C77 C78 C82 C74 1.1(6) . . . . ?
C78 C79 C80 C81 -0.2(7) . . . . ?
C79 C78 C82 N54 -0.3(6) . . . . ?
C79 C78 C82 C74 180.0(4) . . . . ?
C79 C80 C81 N54 1.1(7) . . . . ?
C81 N54 C82 C74 -179.1(4) . . . . ?
C81 N54 C82 C78 1.2(6) . . . . ?
C82 N54 C81 C80 -1.6(6) . . . . ?
C82 C74 C75 C76 0.7(7) . . . . ?
C82 C78 C79 C80 -0.2(7) . . . . ?


_ins_header                      
;
TITL WS74-308K_scale in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  10.292577  13.072625  19.637113  90.9879  93.8009  90.5963
ZERR    4.00   0.000454   0.000532   0.000759   0.0032   0.0034   0.0034
LATT  1
SFAC C H N O Cl Fe
UNIT 128.00 80.00 16.00 8.00 8.00 4.00
TREF
HKLF 4
END
;
_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 1.696
_oxdiff_exptl_absorpt_empirical_full_min 0.729
####################################################################### 
# 
# 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_WS74-312K_scale2
_database_code_depnum_ccdc_archive 'CCDC 1495811'
_audit_update_record             
;
2016-07-25 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2016-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014/6

# start Validation Reply Form
_vrf_PLAT112_WS74-312K_scale2    
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem.        n        100 %Fit  
RESPONSE: Whilst unit cell parameters are near those for a 
possible higher P-monoclinic symmetry, careful examination of the data, in 
combination with the high quality of the crystal, has determined that the 
lower symmetry P-triclinic cell reported here is indeed valid. The lower 
P-triclinic symmetry is further supported by one of the molecules in the 
aymmetric cell being identified as LS Fe(II), and the other as HS Fe(II).
;
_vrf_PLAT113_WS74-312K_scale2    
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group      P21/n Check 
RESPONSE: Whilst unit cell parameters are near those for a 
possible higher P-monoclinic symmetry, careful examination of the data, in 
combination with the high quality of the crystal, has determined that the 
lower symmetry P-triclinic cell reported here is indeed valid. The lower 
P-triclinic symmetry is further supported by one of the molecules in the 
aymmetric cell being identified as LS Fe(II), and the other as HS Fe(II).
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Cl2 Fe N4 O2'
_chemical_formula_sum            'C32 H20 Cl2 Fe N4 O2'
_chemical_formula_weight         619.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.3266(6)
_cell_length_b                   13.1023(6)
_cell_length_c                   19.6014(9)
_cell_angle_alpha                90.696(4)
_cell_angle_beta                 93.869(4)
_cell_angle_gamma                90.429(4)
_cell_volume                     2645.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4717
_cell_measurement_temperature    312.00(10)
_cell_measurement_theta_max      76.0420
_cell_measurement_theta_min      4.5250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.753
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 0 -4 0.0128
-6 0 4 0.0128
1 -8 5 0.1039
-2 8 -1 0.1070
6 0 6 0.0246
-6 0 -6 0.0246
3 0 -12 0.0235
-3 0 12 0.0368

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.0004 -0.0010 -3.9975 -0.2279 -0.6571 0.6183
-6.0004 0.0010 3.9975 0.2279 0.6571 -0.6183
0.9984 -8.0009 5.0013 0.9838 -0.2821 0.1073
-1.9985 8.0008 -1.0012 -0.8548 0.2636 -0.4208
6.0002 -0.0019 6.0041 0.0450 -1.0411 -0.0133
-6.0002 0.0019 -6.0041 -0.0450 1.0411 0.0133
3.0003 0.0004 -12.0004 -0.3869 0.0555 0.9407
-3.0003 -0.0004 12.0004 0.3869 -0.0555 -0.9407

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20178
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.826
_diffrn_reflns_theta_min         3.374
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      312.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00  33.00   1.00   10.00    --  -38.50  37.00   0.00   81
  2  ω    -48.00  10.00   1.00   10.00    --  -38.50  37.00-180.00   58
  3  ω   -116.00 -10.00   1.00   10.00    --  -38.50 -19.00-180.00  106
  4  ω      4.00  80.00   1.00   10.00    --   42.63 -99.00  90.00   76
  5  ω     54.00  81.00   1.00   10.00    --   42.63-125.00   0.00   27
  6  ω     15.00  51.00   1.00   10.00    --   42.63  77.00-150.00   36
  7  ω     37.00  90.00   1.00   40.00    --  111.00 -94.00-150.00   53
  8  ω     57.00  83.00   1.00   40.00    --  111.00 -30.00 150.00   26
  9  ω    115.00 173.00   1.00   40.00    --  111.00 125.00-180.00   58
 10  ω     90.00 121.00   1.00   40.00    --  111.00-125.00  30.00   31
 11  ω     83.00 176.00   1.00   40.00    --  111.00  15.00-120.00   93
 12  ω     97.00 174.00   1.00   40.00    --  111.00  30.00 -60.00   77
 13  ω     54.00  88.00   1.00   40.00    --  111.00 -30.00  90.00   34
 14  ω     64.00 121.00   1.00   40.00    --  111.00-125.00 150.00   57
 15  ω     44.00  69.00   1.00   40.00    --  111.00-125.00 -60.00   25
 16  ω     43.00  98.00   1.00   40.00    --  111.00 -45.00 -60.00   55
 17  ω     31.00  88.00   1.00   40.00    --  111.00 -94.00 150.00   57
 18  ω     41.00  87.00   1.00   40.00    --  111.00 -30.00  30.00   46
 19  ω     88.00 118.00   1.00   40.00    --  111.00-125.00 -60.00   30
 20  ω     60.00  89.00   1.00   40.00    --  111.00 -30.00-120.00   29
 21  ω     95.00 124.00   1.00   40.00    --  111.00 125.00 120.00   29
 22  ω    147.00 174.00   1.00   40.00    --  111.00 125.00 120.00   27
 23  ω     38.00  69.00   1.00   40.00    --  111.00 -30.00 -30.00   31
 24  ω     49.00 121.00   1.00   40.00    --  111.00 -61.00-150.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0198312000
_diffrn_orient_matrix_UB_12      -0.1083827000
_diffrn_orient_matrix_UB_13      0.0272803000
_diffrn_orient_matrix_UB_21      -0.1350881000
_diffrn_orient_matrix_UB_22      -0.0056057000
_diffrn_orient_matrix_UB_23      -0.0383974000
_diffrn_orient_matrix_UB_31      0.0609666000
_diffrn_orient_matrix_UB_32      -0.0452740000
_diffrn_orient_matrix_UB_33      -0.0631487000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6879
_reflns_number_total             10788
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (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    ?
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         10788
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0673
_refine_ls_restrained_S_all      0.998
_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)+(0.1013P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.2083
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C21(H21), C23(H23), C25(H25), C26(H26),
  C27(H27), C29(H29), C30(H30), C31(H31), C52(H52), C53(H53), C55(H55),
 C57(H57), C59(H59), C60(H60), C61(H61), C63(H63), C64(H64), C65(H65), C68(H68),
  C69(H69), C71(H71), C73(H73), C75(H75), C76(H76), C77(H77), C79(H79),
 C80(H80), C81(H81)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.37406(7) 0.24871(5) 0.49152(3) 0.05267(19) Uani 1 1 d . . .
Cl2 Cl 0.75441(19) 0.5213(2) 0.76535(9) 0.1155(7) Uani 1 1 d . . .
Cl1 Cl 0.77742(15) 0.04212(15) 0.23031(8) 0.0943(5) Uani 1 1 d . . .
O2 O 0.5077(4) 0.2289(3) 0.5666(2) 0.0745(9) Uani 1 1 d . . .
O1 O 0.5028(4) 0.2870(3) 0.42576(18) 0.0680(9) Uani 1 1 d . . .
N3 N 0.3499(4) 0.3962(3) 0.52028(19) 0.0539(8) Uani 1 1 d . . .
N4 N 0.2238(4) 0.2889(3) 0.42237(18) 0.0544(8) Uani 1 1 d . . .
N1 N 0.3761(3) 0.1008(3) 0.45973(19) 0.0522(8) Uani 1 1 d . . .
N2 N 0.2355(4) 0.1886(3) 0.55116(19) 0.0616(9) Uani 1 1 d . . .
C17 C 0.5605(5) 0.2985(4) 0.6082(3) 0.0662(12) Uani 1 1 d . . .
C18 C 0.6621(7) 0.2680(6) 0.6557(3) 0.0868(17) Uani 1 1 d . . .
H18 H 0.6895 0.1990 0.6553 0.104 Uiso 1 1 calc R . .
C19 C 0.7219(7) 0.3349(7) 0.7022(3) 0.093(2) Uani 1 1 d . . .
H19 H 0.7897 0.3120 0.7334 0.112 Uiso 1 1 calc R . .
C20 C 0.6830(5) 0.4368(6) 0.7038(3) 0.0817(17) Uani 1 1 d . . .
C21 C 0.5890(5) 0.4709(5) 0.6566(3) 0.0725(13) Uani 1 1 d . . .
H21 H 0.5663 0.5410 0.6566 0.087 Uiso 1 1 calc R . .
C22 C 0.5265(4) 0.4042(4) 0.6089(2) 0.0608(11) Uani 1 1 d . . .
C23 C 0.4261(4) 0.4475(4) 0.5641(2) 0.0574(10) Uani 1 1 d . . .
H23 H 0.4145 0.5193 0.5667 0.069 Uiso 1 1 calc R . .
C24 C 0.2484(4) 0.4471(4) 0.4822(2) 0.0577(10) Uani 1 1 d . . .
C25 C 0.2102(6) 0.5465(4) 0.4918(3) 0.0753(14) Uani 1 1 d . . .
H25 H 0.2536 0.5883 0.5262 0.090 Uiso 1 1 calc R . .
C26 C 0.1066(7) 0.5855(5) 0.4501(4) 0.0885(18) Uani 1 1 d . . .
H26 H 0.0817 0.6544 0.4568 0.106 Uiso 1 1 calc R . .
C27 C 0.0402(6) 0.5284(5) 0.4004(3) 0.0824(16) Uani 1 1 d . . .
H27 H -0.0300 0.5572 0.3736 0.099 Uiso 1 1 calc R . .
C28 C 0.0768(5) 0.4264(4) 0.3893(3) 0.0663(12) Uani 1 1 d . . .
C29 C 0.0177(5) 0.3608(5) 0.3391(3) 0.0748(14) Uani 1 1 d . . .
H29 H -0.0529 0.3846 0.3102 0.090 Uiso 1 1 calc R . .
C30 C 0.0595(5) 0.2647(5) 0.3314(3) 0.0718(13) Uani 1 1 d . . .
H30 H 0.0180 0.2204 0.2979 0.086 Uiso 1 1 calc R . .
C31 C 0.1653(5) 0.2308(4) 0.3735(2) 0.0634(11) Uani 1 1 d . . .
H31 H 0.1963 0.1636 0.3667 0.076 Uiso 1 1 calc R . .
C32 C 0.1825(4) 0.3868(3) 0.4306(2) 0.0547(10) Uani 1 1 d . . .
C1 C 0.5554(4) 0.2291(4) 0.3822(2) 0.0581(10) Uani 1 1 d . . .
C2 C 0.6449(5) 0.2729(4) 0.3376(3) 0.0721(13) Uani 1 1 d . . .
H2 H 0.6609 0.3443 0.3404 0.086 Uiso 1 1 calc R . .
C3 C 0.7073(5) 0.2172(5) 0.2917(3) 0.0754(14) Uani 1 1 d . . .
H3 H 0.7644 0.2502 0.2628 0.090 Uiso 1 1 calc R . .
C4 C 0.6891(5) 0.1137(5) 0.2865(2) 0.0677(12) Uani 1 1 d . . .
C5 C 0.6032(5) 0.0646(4) 0.3273(3) 0.0635(11) Uani 1 1 d . . .
H5 H 0.5902 -0.0071 0.3232 0.076 Uiso 1 1 calc R . .
C6 C 0.5363(4) 0.1209(4) 0.3744(2) 0.0567(10) Uani 1 1 d . . .
C7 C 0.4494(4) 0.0628(3) 0.4140(2) 0.0542(9) Uani 1 1 d . . .
H7 H 0.4451 -0.0089 0.4062 0.065 Uiso 1 1 calc R . .
C8 C 0.2898(4) 0.0361(4) 0.4924(2) 0.0569(10) Uani 1 1 d . . .
C9 C 0.2743(5) -0.0673(4) 0.4830(3) 0.0741(13) Uani 1 1 d . . .
H9 H 0.3239 -0.1030 0.4515 0.089 Uiso 1 1 calc R . .
C10 C 0.1835(7) -0.1204(5) 0.5207(4) 0.0929(19) Uani 1 1 d . . .
H10 H 0.1742 -0.1921 0.5144 0.111 Uiso 1 1 calc R . .
C11 C 0.1100(6) -0.0727(6) 0.5652(4) 0.097(2) Uani 1 1 d . . .
H11 H 0.0489 -0.1107 0.5889 0.117 Uiso 1 1 calc R . .
C12 C 0.1229(5) 0.0322(5) 0.5766(3) 0.0796(16) Uani 1 1 d . . .
C13 C 0.0541(6) 0.0885(8) 0.6242(3) 0.106(3) Uani 1 1 d . . .
H13 H -0.0066 0.0546 0.6505 0.127 Uiso 1 1 calc R . .
C14 C 0.0740(7) 0.1908(8) 0.6327(3) 0.103(3) Uani 1 1 d . . .
H14 H 0.0251 0.2294 0.6630 0.123 Uiso 1 1 calc R . .
C15 C 0.1685(6) 0.2376(6) 0.5955(3) 0.0820(17) Uani 1 1 d . . .
H15 H 0.1851 0.3084 0.6028 0.098 Uiso 1 1 calc R . .
C16 C 0.2153(4) 0.0872(4) 0.5411(2) 0.0619(11) Uani 1 1 d . . .
Fe51 Fe 0.88280(7) 0.25065(5) 0.99252(3) 0.05410(19) Uani 1 1 d . . .
Cl51 Cl 1.27420(16) 0.46192(15) 0.72604(8) 0.0950(5) Uani 1 1 d . . .
Cl52 Cl 1.25002(19) -0.03114(18) 1.26390(9) 0.1068(6) Uani 1 1 d . . .
O51 O 1.0120(4) 0.2172(3) 0.92377(19) 0.0705(9) Uani 1 1 d . . .
O52 O 1.0146(4) 0.2640(3) 1.0722(2) 0.0795(10) Uani 1 1 d . . .
N51 N 0.8795(3) 0.4014(3) 0.95887(18) 0.0515(7) Uani 1 1 d . . .
N52 N 0.7398(4) 0.3186(3) 1.05233(19) 0.0605(9) Uani 1 1 d . . .
N53 N 0.8486(4) 0.0999(3) 1.02154(19) 0.0546(8) Uani 1 1 d . . .
N54 N 0.7243(4) 0.2053(3) 0.92263(18) 0.0548(8) Uani 1 1 d . . .
C51 C 1.0635(5) 0.2751(4) 0.8798(2) 0.0588(10) Uani 1 1 d . . .
C52 C 1.1501(6) 0.2303(5) 0.8352(3) 0.0744(14) Uani 1 1 d . . .
H52 H 1.160(6) 0.159(5) 0.840(3) 0.073(16) Uiso 1 1 d . . .
C53 C 1.2111(5) 0.2866(5) 0.7889(3) 0.0743(14) Uani 1 1 d . . .
H53 H 1.259(6) 0.254(5) 0.753(3) 0.077(17) Uiso 1 1 d . . .
C54 C 1.1895(5) 0.3904(5) 0.7842(3) 0.0693(13) Uani 1 1 d . . .
C55 C 1.1050(5) 0.4378(4) 0.8245(2) 0.0628(11) Uani 1 1 d . . .
H55 H 1.098(6) 0.505(5) 0.821(3) 0.077(18) Uiso 1 1 d . . .
C56 C 1.0388(4) 0.3817(4) 0.8732(2) 0.0560(9) Uani 1 1 d . . .
C57 C 0.9530(4) 0.4384(3) 0.9127(2) 0.0535(9) Uani 1 1 d . . .
H57 H 0.954(4) 0.512(3) 0.9085(19) 0.034(9) Uiso 1 1 d . . .
C58 C 0.7925(4) 0.4668(3) 0.9907(2) 0.0558(9) Uani 1 1 d . . .
C59 C 0.7764(5) 0.5695(4) 0.9790(3) 0.0715(13) Uani 1 1 d . . .
H59 H 0.845(8) 0.601(6) 0.949(4) 0.12(3) Uiso 1 1 d . . .
C60 C 0.6867(6) 0.6239(5) 1.0138(4) 0.0859(18) Uani 1 1 d . . .
H60 H 0.677(6) 0.702(5) 1.008(3) 0.081(17) Uiso 1 1 d . . .
C61 C 0.6126(6) 0.5808(6) 1.0605(4) 0.090(2) Uani 1 1 d . . .
H61 H 0.542(7) 0.620(5) 1.082(3) 0.10(2) Uiso 1 1 d . . .
C62 C 0.6263(5) 0.4760(5) 1.0747(3) 0.0779(16) Uani 1 1 d . . .
C63 C 0.5568(6) 0.4230(8) 1.1231(3) 0.095(2) Uani 1 1 d . . .
H63 H 0.503(8) 0.463(6) 1.142(4) 0.10(2) Uiso 1 1 d . . .
C64 C 0.5788(7) 0.3229(9) 1.1347(3) 0.098(2) Uani 1 1 d . . .
H64 H 0.542(9) 0.293(7) 1.166(4) 0.12(3) Uiso 1 1 d . . .
C65 C 0.6740(6) 0.2731(6) 1.0987(3) 0.0796(16) Uani 1 1 d . . .
H65 H 0.684(5) 0.207(4) 1.106(2) 0.048(13) Uiso 1 1 d . . .
C66 C 0.7187(4) 0.4186(4) 1.0404(2) 0.0572(10) Uani 1 1 d . . .
C67 C 1.0670(5) 0.1941(4) 1.1115(3) 0.0647(11) Uani 1 1 d . . .
C68 C 1.1712(7) 0.2226(6) 1.1588(3) 0.0841(16) Uani 1 1 d . . .
H68 H 1.187(9) 0.294(7) 1.156(4) 0.13(3) Uiso 1 1 d . . .
C69 C 1.2263(6) 0.1550(6) 1.2038(3) 0.0838(17) Uani 1 1 d . . .
H69 H 1.291(6) 0.169(4) 1.233(3) 0.072(17) Uiso 1 1 d . . .
C70 C 1.1835(6) 0.0547(5) 1.2035(3) 0.0776(15) Uani 1 1 d . . .
C71 C 1.0868(5) 0.0216(5) 1.1567(3) 0.0699(13) Uani 1 1 d . . .
H71 H 1.059(5) -0.047(4) 1.155(3) 0.063(15) Uiso 1 1 d . . .
C72 C 1.0266(5) 0.0912(4) 1.1097(2) 0.0608(11) Uani 1 1 d . . .
C73 C 0.9235(4) 0.0492(4) 1.0643(2) 0.0565(10) Uani 1 1 d . . .
H73 H 0.923(4) -0.020(4) 1.071(2) 0.044(11) Uiso 1 1 d . . .
C74 C 0.7460(5) 0.0491(3) 0.9831(2) 0.0575(10) Uani 1 1 d . . .
C75 C 0.7037(6) -0.0498(4) 0.9920(3) 0.0719(13) Uani 1 1 d . . .
H75 H 0.750(7) -0.091(5) 1.029(3) 0.09(2) Uiso 1 1 d . . .
C76 C 0.5984(7) -0.0896(5) 0.9508(4) 0.0894(18) Uani 1 1 d . . .
H76 H 0.575(8) -0.150(6) 0.959(4) 0.10(2) Uiso 1 1 d . . .
C77 C 0.5340(6) -0.0351(5) 0.9021(3) 0.0788(15) Uani 1 1 d . . .
H77 H 0.466(6) -0.062(4) 0.868(3) 0.072(16) Uiso 1 1 d . . .
C78 C 0.5737(5) 0.0673(4) 0.8909(3) 0.0657(12) Uani 1 1 d . . .
C79 C 0.5125(6) 0.1309(5) 0.8408(3) 0.0754(14) Uani 1 1 d . . .
H79 H 0.447(6) 0.109(5) 0.817(3) 0.072(17) Uiso 1 1 d . . .
C80 C 0.5581(6) 0.2268(5) 0.8332(3) 0.0718(13) Uani 1 1 d . . .
H80 H 0.522(9) 0.268(7) 0.799(4) 0.13(3) Uiso 1 1 d . . .
C81 C 0.6655(5) 0.2622(4) 0.8746(3) 0.0656(11) Uani 1 1 d . . .
H81 H 0.701(5) 0.339(4) 0.869(2) 0.054(12) Uiso 1 1 d . . .
C82 C 0.6806(4) 0.1082(3) 0.9318(2) 0.0554(10) Uani 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 O2 1.969(4) . ?
Fe1 O1 1.979(3) . ?
Fe1 N3 2.028(4) . ?
Fe1 N1 2.029(3) . ?
Fe1 N4 2.066(4) . ?
Fe1 N2 2.066(4) . ?
Cl2 C20 1.749(7) . ?
Cl1 C4 1.746(5) . ?
O2 C17 1.307(7) . ?
O1 C1 1.285(6) . ?
N3 C23 1.303(6) . ?
N3 C24 1.420(6) . ?
N4 C31 1.327(6) . ?
N4 C32 1.366(6) . ?
N1 C7 1.307(6) . ?
N1 C8 1.415(5) . ?
N2 C15 1.311(6) . ?
N2 C16 1.353(7) . ?
C17 C18 1.418(8) . ?
C17 C22 1.432(7) . ?
C18 C19 1.370(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(8) . ?
C21 C22 1.395(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.437(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(7) . ?
C24 C32 1.411(7) . ?
C25 C26 1.405(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.364(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.411(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.404(8) . ?
C28 C32 1.419(7) . ?
C29 C30 1.343(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.401(8) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C1 C6 1.435(7) . ?
C1 C2 1.436(6) . ?
C2 C3 1.351(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(7) . ?
C5 C6 1.396(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.445(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.372(7) . ?
C8 C16 1.430(7) . ?
C9 C10 1.416(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.346(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(11) . ?
C11 H11 0.9500 . ?
C12 C16 1.416(6) . ?
C12 C13 1.414(10) . ?
C13 C14 1.361(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(10) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
Fe51 O51 2.006(3) . ?
Fe51 O52 2.007(4) . ?
Fe51 N51 2.090(4) . ?
Fe51 N53 2.096(4) . ?
Fe51 N52 2.139(3) . ?
Fe51 N54 2.138(4) . ?
Cl51 C54 1.759(5) . ?
Cl52 C70 1.753(6) . ?
O51 C51 1.293(6) . ?
O52 C67 1.301(7) . ?
N51 C57 1.314(5) . ?
N51 C58 1.416(5) . ?
N52 C65 1.316(6) . ?
N52 C66 1.351(7) . ?
N53 C73 1.295(6) . ?
N53 C74 1.415(6) . ?
N54 C81 1.326(7) . ?
N54 C82 1.365(6) . ?
C51 C52 1.418(7) . ?
C51 C56 1.427(7) . ?
C52 C53 1.360(9) . ?
C52 H52 0.95(6) . ?
C53 C54 1.383(9) . ?
C53 H53 0.98(6) . ?
C54 C55 1.364(7) . ?
C55 C56 1.421(7) . ?
C55 H55 0.88(6) . ?
C56 C57 1.423(6) . ?
C57 H57 0.97(4) . ?
C58 C59 1.377(7) . ?
C58 C66 1.427(7) . ?
C59 C60 1.385(8) . ?
C59 H59 1.04(8) . ?
C60 C61 1.357(11) . ?
C60 H60 1.03(7) . ?
C61 C62 1.411(10) . ?
C61 H61 1.01(7) . ?
C62 C63 1.414(11) . ?
C62 C66 1.418(6) . ?
C63 C64 1.352(12) . ?
C63 H63 0.87(7) . ?
C64 C65 1.408(10) . ?
C64 H64 0.84(9) . ?
C65 H65 0.88(5) . ?
C67 C72 1.408(7) . ?
C67 C68 1.418(9) . ?
C68 C69 1.357(10) . ?
C68 H68 0.96(9) . ?
C69 C70 1.383(10) . ?
C69 H69 0.87(6) . ?
C70 C71 1.374(9) . ?
C71 C72 1.422(8) . ?
C71 H71 0.94(6) . ?
C72 C73 1.441(7) . ?
C73 H73 0.92(5) . ?
C74 C75 1.382(7) . ?
C74 C82 1.416(7) . ?
C75 C76 1.402(9) . ?
C75 H75 1.01(7) . ?
C76 C77 1.343(10) . ?
C76 H76 0.84(8) . ?
C77 C78 1.424(8) . ?
C77 H77 0.99(6) . ?
C78 C82 1.418(7) . ?
C78 C79 1.414(9) . ?
C79 C80 1.352(9) . ?
C79 H79 0.84(6) . ?
C80 C81 1.402(8) . ?
C80 H80 0.93(9) . ?
C81 H81 1.08(5) . ?

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 93.24(17) . . ?
O2 Fe1 N3 91.41(16) . . ?
O1 Fe1 N3 92.21(14) . . ?
O2 Fe1 N1 93.95(15) . . ?
O1 Fe1 N1 91.27(14) . . ?
N3 Fe1 N1 173.44(15) . . ?
O2 Fe1 N4 170.69(15) . . ?
O1 Fe1 N4 90.68(15) . . ?
N3 Fe1 N4 80.00(16) . . ?
N1 Fe1 N4 94.40(15) . . ?
O2 Fe1 N2 89.91(16) . . ?
O1 Fe1 N2 171.19(16) . . ?
N3 Fe1 N2 95.94(16) . . ?
N1 Fe1 N2 80.30(16) . . ?
N4 Fe1 N2 87.45(15) . . ?
C17 O2 Fe1 127.4(3) . . ?
C1 O1 Fe1 128.0(3) . . ?
C23 N3 C24 119.7(4) . . ?
C23 N3 Fe1 125.6(3) . . ?
C24 N3 Fe1 114.3(3) . . ?
C31 N4 C32 118.8(4) . . ?
C31 N4 Fe1 127.5(3) . . ?
C32 N4 Fe1 113.7(3) . . ?
C7 N1 C8 119.7(4) . . ?
C7 N1 Fe1 126.0(3) . . ?
C8 N1 Fe1 114.3(3) . . ?
C15 N2 C16 119.2(5) . . ?
C15 N2 Fe1 127.3(4) . . ?
C16 N2 Fe1 113.5(3) . . ?
O2 C17 C18 117.8(5) . . ?
O2 C17 C22 125.4(5) . . ?
C18 C17 C22 116.8(6) . . ?
C19 C18 C17 122.2(6) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C20 119.9(6) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 120.0(6) . . ?
C21 C20 Cl2 119.9(6) . . ?
C19 C20 Cl2 120.1(5) . . ?
C20 C21 C22 121.1(6) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 119.9(5) . . ?
C21 C22 C23 116.2(5) . . ?
C17 C22 C23 123.8(5) . . ?
N3 C23 C22 125.2(4) . . ?
N3 C23 H23 117.4 . . ?
C22 C23 H23 117.4 . . ?
C25 C24 C32 119.1(5) . . ?
C25 C24 N3 126.3(5) . . ?
C32 C24 N3 114.5(4) . . ?
C24 C25 C26 119.4(6) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 122.6(5) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C26 C27 C28 119.4(5) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 124.7(5) . . ?
C29 C28 C32 117.0(5) . . ?
C27 C28 C32 118.3(5) . . ?
C30 C29 C28 120.9(5) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 119.2(5) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
N4 C31 C30 122.5(5) . . ?
N4 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
N4 C32 C24 117.4(4) . . ?
N4 C32 C28 121.5(4) . . ?
C24 C32 C28 121.1(4) . . ?
O1 C1 C6 125.9(4) . . ?
O1 C1 C2 119.2(5) . . ?
C6 C1 C2 114.9(4) . . ?
C3 C2 C1 123.1(5) . . ?
C3 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
C2 C3 C4 120.7(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 120.4(5) . . ?
C3 C4 Cl1 120.0(4) . . ?
C5 C4 Cl1 119.6(4) . . ?
C4 C5 C6 119.9(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 121.1(4) . . ?
C5 C6 C7 115.5(4) . . ?
C1 C6 C7 123.4(4) . . ?
N1 C7 C6 125.3(4) . . ?
N1 C7 H7 117.3 . . ?
C6 C7 H7 117.3 . . ?
C9 C8 N1 127.0(5) . . ?
C9 C8 C16 118.9(4) . . ?
N1 C8 C16 114.1(4) . . ?
C8 C9 C10 119.4(6) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 122.3(6) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C10 C11 C12 120.3(5) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C16 118.9(6) . . ?
C11 C12 C13 124.6(6) . . ?
C16 C12 C13 116.4(6) . . ?
C14 C13 C12 120.7(6) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 118.2(6) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
N2 C15 C14 123.4(7) . . ?
N2 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
N2 C16 C12 122.0(5) . . ?
N2 C16 C8 117.9(4) . . ?
C12 C16 C8 120.1(5) . . ?
O51 Fe51 O52 95.26(18) . . ?
O51 Fe51 N51 89.40(14) . . ?
O52 Fe51 N51 99.91(15) . . ?
O51 Fe51 N53 96.38(14) . . ?
O52 Fe51 N53 88.58(16) . . ?
N51 Fe51 N53 169.28(15) . . ?
O51 Fe51 N52 166.50(15) . . ?
O52 Fe51 N52 90.00(17) . . ?
N51 Fe51 N52 77.44(15) . . ?
N53 Fe51 N52 96.17(15) . . ?
O51 Fe51 N54 91.60(15) . . ?
O52 Fe51 N54 165.36(15) . . ?
N51 Fe51 N54 93.06(14) . . ?
N53 Fe51 N54 77.80(15) . . ?
N52 Fe51 N54 86.20(15) . . ?
C51 O51 Fe51 130.0(3) . . ?
C67 O52 Fe51 129.9(4) . . ?
C57 N51 C58 119.4(4) . . ?
C57 N51 Fe51 125.0(3) . . ?
C58 N51 Fe51 115.6(3) . . ?
C65 N52 C66 118.7(5) . . ?
C65 N52 Fe51 126.6(4) . . ?
C66 N52 Fe51 114.7(3) . . ?
C73 N53 C74 119.8(4) . . ?
C73 N53 Fe51 124.6(3) . . ?
C74 N53 Fe51 115.0(3) . . ?
C81 N54 C82 119.3(4) . . ?
C81 N54 Fe51 126.7(4) . . ?
C82 N54 Fe51 114.1(3) . . ?
O51 C51 C52 118.2(5) . . ?
O51 C51 C56 124.2(4) . . ?
C52 C51 C56 117.6(5) . . ?
C53 C52 C51 121.8(5) . . ?
C53 C52 H52 124(4) . . ?
C51 C52 H52 114(4) . . ?
C52 C53 C54 120.2(5) . . ?
C52 C53 H53 122(4) . . ?
C54 C53 H53 117(4) . . ?
C55 C54 C53 121.0(5) . . ?
C55 C54 Cl51 119.8(5) . . ?
C53 C54 Cl51 119.1(4) . . ?
C54 C55 C56 120.5(5) . . ?
C54 C55 H55 117(4) . . ?
C56 C55 H55 122(4) . . ?
C55 C56 C57 116.1(4) . . ?
C55 C56 C51 118.8(4) . . ?
C57 C56 C51 125.1(4) . . ?
N51 C57 C56 126.2(4) . . ?
N51 C57 H57 116(2) . . ?
C56 C57 H57 118(2) . . ?
C59 C58 N51 126.3(5) . . ?
C59 C58 C66 119.2(4) . . ?
N51 C58 C66 114.5(4) . . ?
C58 C59 C60 119.9(6) . . ?
C58 C59 H59 114(4) . . ?
C60 C59 H59 126(4) . . ?
C61 C60 C59 122.9(6) . . ?
C61 C60 H60 116(3) . . ?
C59 C60 H60 121(4) . . ?
C60 C61 C62 119.3(5) . . ?
C60 C61 H61 122(4) . . ?
C62 C61 H61 119(4) . . ?
C63 C62 C61 124.6(6) . . ?
C63 C62 C66 116.4(7) . . ?
C61 C62 C66 119.0(6) . . ?
C64 C63 C62 120.5(6) . . ?
C64 C63 H63 128(5) . . ?
C62 C63 H63 112(5) . . ?
C63 C64 C65 118.7(7) . . ?
C63 C64 H64 120(6) . . ?
C65 C64 H64 120(6) . . ?
N52 C65 C64 123.0(7) . . ?
N52 C65 H65 120(3) . . ?
C64 C65 H65 117(3) . . ?
N52 C66 C62 122.6(5) . . ?
N52 C66 C58 117.8(4) . . ?
C62 C66 C58 119.6(5) . . ?
O52 C67 C72 123.9(5) . . ?
O52 C67 C68 118.4(5) . . ?
C72 C67 C68 117.7(5) . . ?
C69 C68 C67 121.7(6) . . ?
C69 C68 H68 129(6) . . ?
C67 C68 H68 109(5) . . ?
C68 C69 C70 120.4(6) . . ?
C68 C69 H69 125(4) . . ?
C70 C69 H69 115(4) . . ?
C71 C70 C69 120.5(6) . . ?
C71 C70 Cl52 119.1(5) . . ?
C69 C70 Cl52 120.4(5) . . ?
C70 C71 C72 120.1(6) . . ?
C70 C71 H71 121(3) . . ?
C72 C71 H71 119(3) . . ?
C67 C72 C71 119.4(5) . . ?
C67 C72 C73 124.9(5) . . ?
C71 C72 C73 115.6(5) . . ?
N53 C73 C72 126.2(4) . . ?
N53 C73 H73 127(3) . . ?
C72 C73 H73 107(3) . . ?
C75 C74 C82 118.3(5) . . ?
C75 C74 N53 126.5(5) . . ?
C82 C74 N53 115.2(4) . . ?
C74 C75 C76 120.2(6) . . ?
C74 C75 H75 118(4) . . ?
C76 C75 H75 122(4) . . ?
C77 C76 C75 122.8(6) . . ?
C77 C76 H76 121(5) . . ?
C75 C76 H76 117(5) . . ?
C76 C77 C78 119.3(5) . . ?
C76 C77 H77 126(3) . . ?
C78 C77 H77 115(3) . . ?
C82 C78 C79 117.9(5) . . ?
C82 C78 C77 118.5(5) . . ?
C79 C78 C77 123.6(5) . . ?
C80 C79 C78 119.4(6) . . ?
C80 C79 H79 121(4) . . ?
C78 C79 H79 120(4) . . ?
C79 C80 C81 120.0(6) . . ?
C79 C80 H80 120(6) . . ?
C81 C80 H80 120(6) . . ?
N54 C81 C80 122.3(5) . . ?
N54 C81 H81 117(3) . . ?
C80 C81 H81 120(3) . . ?
N54 C82 C74 117.9(4) . . ?
N54 C82 C78 121.2(5) . . ?
C74 C82 C78 120.9(5) . . ?

####################################################################### 
# 
# 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_WS74-318K_scale
_database_code_depnum_ccdc_archive 'CCDC 1495812'
_audit_update_record             
;
2016-07-25 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2016-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Cl2 Fe N4 O2'
_chemical_formula_sum            'C32 H20 Cl2 Fe N4 O2'
_chemical_formula_weight         619.27
_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'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.3632(3)
_cell_length_b                   13.1281(3)
_cell_length_c                   19.5466(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.034(3)
_cell_angle_gamma                90
_cell_volume                     2652.71(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5591
_cell_measurement_temperature    318.01(10)
_cell_measurement_theta_max      76.2430
_cell_measurement_theta_min      4.5370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.736
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52638
_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.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19430
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.689
_diffrn_reflns_theta_min         4.060
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      318.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -109.00   -8.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -77.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
  2 omega  -57.00   28.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   57.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
  3 omega   -6.00   20.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   57.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -49.00   33.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000  -90.0000 82

#__ type_ start__ end____ width___ exp.time_
  5 omega  -64.00  -37.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   57.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega  -15.00   29.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   48.0000   20.0000 44

#__ type_ start__ end____ width___ exp.time_
  7 omega   42.00   96.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6255 -125.0000  -90.0000 54

#__ type_ start__ end____ width___ exp.time_
  8 omega   49.00   74.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega   89.00  178.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000 -180.0000 89

#__ type_ start__ end____ width___ exp.time_
 10 omega   47.00   81.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
 11 omega   45.00  117.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   60.0000 72

#__ type_ start__ end____ width___ exp.time_
 12 omega   45.00  132.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000   30.0000 87

#__ type_ start__ end____ width___ exp.time_
 13 omega   46.00   91.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   60.0000 45

#__ type_ start__ end____ width___ exp.time_
 14 omega  146.00  176.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
 15 omega   95.00  134.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000   90.0000 39

#__ type_ start__ end____ width___ exp.time_
 16 omega   43.00   80.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000  150.0000 37

#__ type_ start__ end____ width___ exp.time_
 17 omega   44.00   75.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   30.0000 31

#__ type_ start__ end____ width___ exp.time_
 18 omega   47.00   90.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
 19 omega   90.00  178.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000   90.0000 88

#__ type_ start__ end____ width___ exp.time_
 20 omega   80.00  122.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -150.0000 42

#__ type_ start__ end____ width___ exp.time_
 21 omega   53.00   97.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -48.0000 -127.0000 44

#__ type_ start__ end____ width___ exp.time_
 22 omega   38.00   63.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 23 omega   48.00  109.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -120.0000 61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_UB_11      -0.0193609000
_diffrn_orient_matrix_UB_12      -0.1083695000
_diffrn_orient_matrix_UB_13      0.0277556000
_diffrn_orient_matrix_UB_21      -0.1357066000
_diffrn_orient_matrix_UB_22      -0.0039970000
_diffrn_orient_matrix_UB_23      -0.0375436000
_diffrn_orient_matrix_UB_31      0.0584705000
_diffrn_orient_matrix_UB_32      -0.0448885000
_diffrn_orient_matrix_UB_33      -0.0637244000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4159
_reflns_number_total             5512
_reflns_odcompleteness_completeness 99.96
_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         0.333
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.036
_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)+(0.0591P)²+0.8769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1314
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C21(H21), C23(H23), C25(H25), C26(H26),
  C27(H27), C29(H29), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.61987(4) 0.25089(3) 0.50818(2) 0.04936(13) Uani 1 1 d . . . . .
Cl1 Cl 0.22338(10) 0.46039(10) 0.77282(5) 0.0922(3) Uani 1 1 d . . . . .
Cl2 Cl 0.25032(12) -0.03333(12) 0.23556(6) 0.1076(4) Uani 1 1 d . . . . .
O1 O 0.4921(2) 0.21691(16) 0.57650(12) 0.0657(5) Uani 1 1 d . . . . .
O2 O 0.4885(2) 0.26386(17) 0.42836(14) 0.0746(6) Uani 1 1 d . . . . .
N1 N 0.6211(2) 0.40212(16) 0.54261(11) 0.0481(5) Uani 1 1 d . . . . .
N2 N 0.7622(2) 0.3181(2) 0.44905(12) 0.0583(6) Uani 1 1 d . . . . .
N3 N 0.6521(2) 0.10059(16) 0.47870(12) 0.0503(5) Uani 1 1 d . . . . .
N4 N 0.7774(2) 0.20715(18) 0.57800(11) 0.0501(5) Uani 1 1 d . . . . .
C1 C 0.4398(3) 0.2741(2) 0.62059(15) 0.0554(6) Uani 1 1 d . . . . .
C2 C 0.3523(3) 0.2298(3) 0.66496(18) 0.0684(8) Uani 1 1 d . . . . .
H2 H 0.3372 0.1601 0.6624 0.082 Uiso 1 1 calc R . . . .
C3 C 0.2899(3) 0.2857(3) 0.71104(17) 0.0703(8) Uani 1 1 d . . . . .
H3 H 0.2332 0.2542 0.7392 0.084 Uiso 1 1 calc R . . . .
C4 C 0.3112(3) 0.3898(3) 0.71585(16) 0.0645(8) Uani 1 1 d . . . . .
C5 C 0.3951(3) 0.4374(2) 0.67550(16) 0.0596(7) Uani 1 1 d . . . . .
H5 H 0.4081 0.5073 0.6796 0.071 Uiso 1 1 calc R . . . .
C6 C 0.4622(3) 0.3814(2) 0.62760(14) 0.0518(6) Uani 1 1 d . . . . .
C7 C 0.5479(3) 0.4384(2) 0.58778(15) 0.0509(6) Uani 1 1 d . . . . .
H7 H 0.5514 0.5083 0.5951 0.061 Uiso 1 1 calc R . . . .
C8 C 0.7070(3) 0.4676(2) 0.50998(15) 0.0521(6) Uani 1 1 d . . . . .
C9 C 0.7216(3) 0.5699(2) 0.52107(19) 0.0673(8) Uani 1 1 d . . . . .
H9 H 0.6721 0.6025 0.5524 0.081 Uiso 1 1 calc R . . . .
C10 C 0.8107(4) 0.6263(3) 0.4855(2) 0.0878(12) Uani 1 1 d . . . . .
H10 H 0.8185 0.6959 0.4934 0.105 Uiso 1 1 calc R . . . .
C11 C 0.8849(4) 0.5819(3) 0.4402(2) 0.0890(13) Uani 1 1 d . . . . .
H11 H 0.9443 0.6207 0.4180 0.107 Uiso 1 1 calc R . . . .
C12 C 0.8731(3) 0.4771(3) 0.42637(18) 0.0742(10) Uani 1 1 d . . . . .
C13 C 0.9442(4) 0.4249(4) 0.3785(2) 0.0946(14) Uani 1 1 d . . . . .
H13 H 1.0053 0.4596 0.3548 0.113 Uiso 1 1 calc R . . . .
C14 C 0.9233(4) 0.3244(5) 0.3670(2) 0.0971(14) Uani 1 1 d . . . . .
H14 H 0.9701 0.2895 0.3356 0.117 Uiso 1 1 calc R . . . .
C15 C 0.8307(4) 0.2735(3) 0.40306(18) 0.0780(10) Uani 1 1 d . . . . .
H15 H 0.8166 0.2046 0.3941 0.094 Uiso 1 1 calc R . . . .
C16 C 0.7826(3) 0.4198(2) 0.46107(15) 0.0556(7) Uani 1 1 d . . . . .
C17 C 0.4364(3) 0.1937(2) 0.38879(16) 0.0603(7) Uani 1 1 d . . . . .
C18 C 0.3332(4) 0.2206(3) 0.3406(2) 0.0809(10) Uani 1 1 d . . . . .
H18 H 0.3034 0.2874 0.3398 0.097 Uiso 1 1 calc R . . . .
C19 C 0.2755(4) 0.1521(4) 0.29541(19) 0.0842(11) Uani 1 1 d . . . . .
H19 H 0.2080 0.1723 0.2646 0.101 Uiso 1 1 calc R . . . .
C20 C 0.3190(3) 0.0523(3) 0.29611(18) 0.0732(9) Uani 1 1 d . . . . .
C21 C 0.4136(3) 0.0207(3) 0.34315(17) 0.0642(7) Uani 1 1 d . . . . .
H21 H 0.4382 -0.0474 0.3443 0.077 Uiso 1 1 calc R . . . .
C22 C 0.4749(3) 0.0898(2) 0.39022(15) 0.0546(6) Uani 1 1 d . . . . .
C23 C 0.5759(3) 0.0491(2) 0.43548(15) 0.0526(6) Uani 1 1 d . . . . .
H23 H 0.5886 -0.0210 0.4340 0.063 Uiso 1 1 calc R . . . .
C24 C 0.7542(3) 0.0501(2) 0.51717(15) 0.0523(6) Uani 1 1 d . . . . .
C25 C 0.7956(3) -0.0485(2) 0.5083(2) 0.0716(9) Uani 1 1 d . . . . .
H25 H 0.7533 -0.0893 0.4748 0.086 Uiso 1 1 calc R . . . .
C26 C 0.8998(4) -0.0880(3) 0.5488(2) 0.0843(11) Uani 1 1 d . . . . .
H26 H 0.9258 -0.1547 0.5417 0.101 Uiso 1 1 calc R . . . .
C27 C 0.9645(4) -0.0317(3) 0.5983(2) 0.0792(10) Uani 1 1 d . . . . .
H27 H 1.0340 -0.0598 0.6245 0.095 Uiso 1 1 calc R . . . .
C28 C 0.9261(3) 0.0694(2) 0.60981(17) 0.0622(7) Uani 1 1 d . . . . .
C29 C 0.9869(3) 0.1338(3) 0.65986(18) 0.0710(8) Uani 1 1 d . . . . .
H29 H 1.0578 0.1103 0.6872 0.085 Uiso 1 1 calc R . . . .
C30 C 0.9427(3) 0.2298(3) 0.66845(18) 0.0692(8) Uani 1 1 d . . . . .
H30 H 0.9822 0.2724 0.7017 0.083 Uiso 1 1 calc R . . . .
C31 C 0.8368(3) 0.2635(2) 0.62647(16) 0.0607(7) Uani 1 1 d . . . . .
H31 H 0.8065 0.3292 0.6330 0.073 Uiso 1 1 calc R . . . .
C32 C 0.8206(3) 0.1099(2) 0.56899(15) 0.0517(6) Uani 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 O1 1.996(2) . ?
Fe1 O2 2.004(3) . ?
Fe1 N1 2.096(2) . ?
Fe1 N2 2.128(2) . ?
Fe1 N3 2.089(2) . ?
Fe1 N4 2.131(2) . ?
Cl1 C4 1.752(3) . ?
Cl2 C20 1.747(4) . ?
O1 C1 1.291(4) . ?
O2 C17 1.296(4) . ?
N1 C7 1.294(3) . ?
N1 C8 1.421(3) . ?
N2 C15 1.321(4) . ?
N2 C16 1.370(4) . ?
N3 C23 1.304(4) . ?
N3 C24 1.418(4) . ?
N4 C31 1.320(4) . ?
N4 C32 1.369(4) . ?
C1 C2 1.422(4) . ?
C1 C6 1.433(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.360(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(5) . ?
C4 C5 1.366(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.412(4) . ?
C6 C7 1.432(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.368(4) . ?
C8 C16 1.424(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.405(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.346(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.406(6) . ?
C12 C13 1.408(6) . ?
C12 C16 1.412(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.354(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.400(6) . ?
C15 H15 0.9300 . ?
C17 C18 1.419(5) . ?
C17 C22 1.421(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.368(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(6) . ?
C20 C21 1.361(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.411(4) . ?
C22 C23 1.426(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(4) . ?
C24 C32 1.420(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.394(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.356(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.408(5) . ?
C28 C29 1.408(5) . ?
C28 C32 1.412(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.355(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.396(5) . ?
C31 H31 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
O1 Fe1 O2 95.37(11) . . ?
O1 Fe1 N1 89.20(9) . . ?
O1 Fe1 N2 166.83(10) . . ?
O1 Fe1 N3 95.72(9) . . ?
O1 Fe1 N4 91.46(9) . . ?
O2 Fe1 N1 99.08(9) . . ?
O2 Fe1 N2 90.05(10) . . ?
O2 Fe1 N3 88.77(9) . . ?
O2 Fe1 N4 165.67(9) . . ?
N1 Fe1 N2 78.07(9) . . ?
N1 Fe1 N4 93.59(9) . . ?
N2 Fe1 N4 86.02(9) . . ?
N3 Fe1 N1 170.33(9) . . ?
N3 Fe1 N2 96.39(9) . . ?
N3 Fe1 N4 78.00(9) . . ?
C1 O1 Fe1 130.26(19) . . ?
C17 O2 Fe1 129.5(2) . . ?
C7 N1 Fe1 125.23(18) . . ?
C7 N1 C8 120.0(2) . . ?
C8 N1 Fe1 114.73(17) . . ?
C15 N2 Fe1 127.7(3) . . ?
C15 N2 C16 117.7(3) . . ?
C16 N2 Fe1 114.54(18) . . ?
C23 N3 Fe1 124.55(19) . . ?
C23 N3 C24 119.8(2) . . ?
C24 N3 Fe1 115.01(18) . . ?
C31 N4 Fe1 127.3(2) . . ?
C31 N4 C32 118.4(3) . . ?
C32 N4 Fe1 114.31(19) . . ?
O1 C1 C2 119.0(3) . . ?
O1 C1 C6 124.2(3) . . ?
C2 C1 C6 116.7(3) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.5(3) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 Cl1 118.5(2) . . ?
C5 C4 Cl1 120.4(3) . . ?
C5 C4 C3 121.1(3) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 C7 116.2(3) . . ?
C7 C6 C1 124.3(3) . . ?
N1 C7 C6 126.5(2) . . ?
N1 C7 H7 116.8 . . ?
C6 C7 H7 116.8 . . ?
N1 C8 C16 115.3(2) . . ?
C9 C8 N1 126.1(3) . . ?
C9 C8 C16 118.6(3) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.5(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.6(4) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 124.1(4) . . ?
C11 C12 C16 118.7(4) . . ?
C13 C12 C16 117.2(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.3(4) . . ?
C15 C14 H14 120.4 . . ?
N2 C15 C14 123.4(4) . . ?
N2 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
N2 C16 C8 117.3(2) . . ?
N2 C16 C12 122.4(3) . . ?
C12 C16 C8 120.3(3) . . ?
O2 C17 C18 118.9(3) . . ?
O2 C17 C22 124.4(3) . . ?
C18 C17 C22 116.7(3) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 C17 122.7(4) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.2(4) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 Cl2 119.0(3) . . ?
C21 C20 Cl2 120.1(3) . . ?
C21 C20 C19 120.9(4) . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C23 124.4(3) . . ?
C21 C22 C17 119.4(3) . . ?
C21 C22 C23 116.1(3) . . ?
N3 C23 C22 126.3(3) . . ?
N3 C23 H23 116.9 . . ?
C22 C23 H23 116.9 . . ?
N3 C24 C32 115.2(2) . . ?
C25 C24 N3 126.8(3) . . ?
C25 C24 C32 118.0(3) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(3) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(3) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C32 118.7(3) . . ?
C29 C28 C27 124.0(3) . . ?
C29 C28 C32 117.2(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.7(3) . . ?
C31 C30 H30 120.6 . . ?
N4 C31 C30 123.5(3) . . ?
N4 C31 H31 118.2 . . ?
C30 C31 H31 118.2 . . ?
N4 C32 C24 117.4(2) . . ?
N4 C32 C28 121.7(3) . . ?
C28 C32 C24 120.8(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 O1 C1 C2 -178.7(2) . . . . ?
Fe1 O1 C1 C6 2.3(5) . . . . ?
Fe1 O2 C17 C18 172.2(2) . . . . ?
Fe1 O2 C17 C22 -7.3(5) . . . . ?
Fe1 N1 C7 C6 6.6(4) . . . . ?
Fe1 N1 C8 C9 177.0(3) . . . . ?
Fe1 N1 C8 C16 -2.4(3) . . . . ?
Fe1 N2 C15 C14 -179.5(3) . . . . ?
Fe1 N2 C16 C8 -0.7(3) . . . . ?
Fe1 N2 C16 C12 -179.8(2) . . . . ?
Fe1 N3 C23 C22 14.2(4) . . . . ?
Fe1 N3 C24 C25 -179.8(3) . . . . ?
Fe1 N3 C24 C32 -1.1(3) . . . . ?
Fe1 N4 C31 C30 -177.6(2) . . . . ?
Fe1 N4 C32 C24 -2.1(3) . . . . ?
Fe1 N4 C32 C28 178.5(2) . . . . ?
Cl1 C4 C5 C6 -177.5(2) . . . . ?
Cl2 C20 C21 C22 176.7(2) . . . . ?
O1 C1 C2 C3 -177.7(3) . . . . ?
O1 C1 C6 C5 177.1(3) . . . . ?
O1 C1 C6 C7 -1.6(5) . . . . ?
O2 C17 C18 C19 177.8(3) . . . . ?
O2 C17 C22 C21 -178.1(3) . . . . ?
O2 C17 C22 C23 0.1(5) . . . . ?
N1 C8 C9 C10 179.8(3) . . . . ?
N1 C8 C16 N2 2.0(4) . . . . ?
N1 C8 C16 C12 -178.8(3) . . . . ?
N3 C24 C25 C26 178.3(3) . . . . ?
N3 C24 C32 N4 2.1(3) . . . . ?
N3 C24 C32 C28 -178.5(2) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C1 C6 C7 N1 -3.3(5) . . . . ?
C2 C1 C6 C5 -2.0(4) . . . . ?
C2 C1 C6 C7 179.4(3) . . . . ?
C2 C3 C4 Cl1 177.0(3) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C4 C5 C6 C1 1.2(4) . . . . ?
C4 C5 C6 C7 -180.0(3) . . . . ?
C5 C6 C7 N1 178.0(3) . . . . ?
C6 C1 C2 C3 1.4(5) . . . . ?
C7 N1 C8 C9 -0.4(4) . . . . ?
C7 N1 C8 C16 -179.9(3) . . . . ?
C8 N1 C7 C6 -176.3(3) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C9 C8 C16 N2 -177.4(3) . . . . ?
C9 C8 C16 C12 1.7(4) . . . . ?
C9 C10 C11 C12 1.2(6) . . . . ?
C10 C11 C12 C13 178.2(4) . . . . ?
C10 C11 C12 C16 -0.3(5) . . . . ?
C11 C12 C13 C14 -177.9(4) . . . . ?
C11 C12 C16 N2 178.0(3) . . . . ?
C11 C12 C16 C8 -1.1(4) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C13 C12 C16 N2 -0.7(5) . . . . ?
C13 C12 C16 C8 -179.8(3) . . . . ?
C13 C14 C15 N2 -0.9(6) . . . . ?
C15 N2 C16 C8 179.1(3) . . . . ?
C15 N2 C16 C12 0.0(4) . . . . ?
C16 N2 C15 C14 0.9(5) . . . . ?
C16 C8 C9 C10 -0.8(5) . . . . ?
C16 C12 C13 C14 0.6(6) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C17 C22 C23 N3 -4.4(4) . . . . ?
C18 C17 C22 C21 2.4(4) . . . . ?
C18 C17 C22 C23 -179.5(3) . . . . ?
C18 C19 C20 Cl2 -177.0(3) . . . . ?
C18 C19 C20 C21 3.1(6) . . . . ?
C19 C20 C21 C22 -3.4(5) . . . . ?
C20 C21 C22 C17 0.5(4) . . . . ?
C20 C21 C22 C23 -177.8(3) . . . . ?
C21 C22 C23 N3 173.8(3) . . . . ?
C22 C17 C18 C19 -2.6(5) . . . . ?
C23 N3 C24 C25 9.2(4) . . . . ?
C23 N3 C24 C32 -172.1(2) . . . . ?
C24 N3 C23 C22 -175.7(2) . . . . ?
C24 C25 C26 C27 0.1(6) . . . . ?
C25 C24 C32 N4 -179.1(3) . . . . ?
C25 C24 C32 C28 0.3(4) . . . . ?
C25 C26 C27 C28 0.2(7) . . . . ?
C26 C27 C28 C29 180.0(4) . . . . ?
C26 C27 C28 C32 -0.2(5) . . . . ?
C27 C28 C29 C30 -179.0(3) . . . . ?
C27 C28 C32 N4 179.3(3) . . . . ?
C27 C28 C32 C24 -0.1(4) . . . . ?
C28 C29 C30 C31 -0.5(5) . . . . ?
C29 C28 C32 N4 -0.9(4) . . . . ?
C29 C28 C32 C24 179.8(3) . . . . ?
C29 C30 C31 N4 -0.6(5) . . . . ?
C31 N4 C32 C24 179.2(2) . . . . ?
C31 N4 C32 C28 -0.2(4) . . . . ?
C32 N4 C31 C30 1.0(4) . . . . ?
C32 C24 C25 C26 -0.3(5) . . . . ?
C32 C28 C29 C30 1.2(5) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6 0 6 0.0262 6.0000 0.0000 6.0000 0.0504 -1.0395 -0.0315
-6 0 -6 0.0262 -6.0000 -0.0000 -6.0000 -0.0504 1.0395 0.0315
1 -8 4 0.1013 1.0000 -8.0000 4.0000 0.9586 -0.2539 0.1627
0 8 1 0.1158 -0.0000 8.0000 1.0000 -0.8392 -0.0695 -0.4228
6 0 -5 0.0093 6.0000 -0.0000 -5.0000 -0.2549 -0.6265 0.6694
-6 0 5 0.0173 -6.0000 0.0000 5.0000 0.2549 0.6265 -0.6694


_ins_header                      
;
TITL WS74-318K_scale in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184  10.363220  13.128064  19.546624  90.0000  94.0343  90.0000
ZERR    4.00   0.000290   0.000320   0.000535   0.0000   0.0025   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H N O Cl Fe
UNIT 128.00 80.00 16.00 8.00 8.00 4.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_WS74-330K_scale
_database_code_depnum_ccdc_archive 'CCDC 1495813'
_audit_update_record             
;
2016-07-25 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_audit_creation_date             2016-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Cl2 Fe N4 O2'
_chemical_formula_sum            'C32 H20 Cl2 Fe N4 O2'
_chemical_formula_weight         619.27
_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'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.3970(4)
_cell_length_b                   13.1513(4)
_cell_length_c                   19.5205(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.140(3)
_cell_angle_gamma                90
_cell_volume                     2662.15(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5558
_cell_measurement_temperature    330.00(10)
_cell_measurement_theta_max      76.5710
_cell_measurement_theta_min      4.5550
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.712
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72583
_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.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19362
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.952
_diffrn_reflns_theta_min         4.056
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      330.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -116.00  -11.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -19.0000   30.0000 105

#__ type_ start__ end____ width___ exp.time_
  2 omega  -46.00   33.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000 -150.0000 79

#__ type_ start__ end____ width___ exp.time_
  3 omega  -18.00   26.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   57.0000  -30.0000 44

#__ type_ start__ end____ width___ exp.time_
  4 omega   17.00   44.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6255   77.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   43.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6255 -125.0000   90.0000 51

#__ type_ start__ end____ width___ exp.time_
  6 omega   23.00   87.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       42.6255 -125.0000  -60.0000 64

#__ type_ start__ end____ width___ exp.time_
  7 omega   41.00   94.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -150.0000 53

#__ type_ start__ end____ width___ exp.time_
  8 omega  139.00  176.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000 -120.0000 37

#__ type_ start__ end____ width___ exp.time_
  9 omega   50.00   93.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -30.0000 43

#__ type_ start__ end____ width___ exp.time_
 10 omega   49.00   88.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  120.0000 39

#__ type_ start__ end____ width___ exp.time_
 11 omega   44.00  122.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
 12 omega  146.00  172.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   68.00  107.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -90.0000 39

#__ type_ start__ end____ width___ exp.time_
 14 omega   78.00  115.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   30.0000 37

#__ type_ start__ end____ width___ exp.time_
 15 omega   47.00  115.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  -90.0000 68

#__ type_ start__ end____ width___ exp.time_
 16 omega   41.00   99.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -90.0000 58

#__ type_ start__ end____ width___ exp.time_
 17 omega  105.00  131.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   41.00   90.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
 19 omega   56.00   89.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   30.0000 33

#__ type_ start__ end____ width___ exp.time_
 20 omega  102.00  178.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
 21 omega   49.00  106.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  120.0000 57

#__ type_ start__ end____ width___ exp.time_
 22 omega   86.00  177.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000  -30.0000 91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_UB_11      -0.0192098000
_diffrn_orient_matrix_UB_12      -0.1082323000
_diffrn_orient_matrix_UB_13      0.0276939000
_diffrn_orient_matrix_UB_21      -0.1354134000
_diffrn_orient_matrix_UB_22      -0.0038405000
_diffrn_orient_matrix_UB_23      -0.0376323000
_diffrn_orient_matrix_UB_31      0.0581554000
_diffrn_orient_matrix_UB_32      -0.0446400000
_diffrn_orient_matrix_UB_33      -0.0638235000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4180
_reflns_number_total             5544
_reflns_odcompleteness_completeness 99.96
_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         0.388
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.040
_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)+(0.0687P)²+0.7669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1431
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C21(H21), C23(H23), C25(H25), C26(H26),
  C27(H27), C29(H29), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.61855(4) 0.74922(3) 0.50843(2) 0.04887(14) Uani 1 1 d . . . . .
Cl1 Cl 0.22308(10) 0.53933(10) 0.77372(5) 0.0924(3) Uani 1 1 d . . . . .
Cl2 Cl 0.25279(13) 1.03794(11) 0.23570(6) 0.1039(4) Uani 1 1 d . . . . .
O1 O 0.4915(2) 0.78178(16) 0.57781(12) 0.0653(6) Uani 1 1 d . . . . .
O2 O 0.4887(3) 0.73862(17) 0.42713(14) 0.0728(7) Uani 1 1 d . . . . .
N1 N 0.6201(2) 0.59741(17) 0.54386(12) 0.0474(5) Uani 1 1 d . . . . .
N2 N 0.7624(2) 0.6789(2) 0.44959(12) 0.0566(6) Uani 1 1 d . . . . .
N3 N 0.6535(2) 0.90054(17) 0.47867(12) 0.0491(5) Uani 1 1 d . . . . .
N4 N 0.7782(2) 0.79418(18) 0.57862(12) 0.0509(5) Uani 1 1 d . . . . .
C1 C 0.4388(3) 0.7250(2) 0.62160(15) 0.0542(6) Uani 1 1 d . . . . .
C2 C 0.3522(4) 0.7695(3) 0.66573(19) 0.0680(9) Uani 1 1 d . . . . .
H2 H 0.3370 0.8391 0.6629 0.082 Uiso 1 1 calc R . . . .
C3 C 0.2900(3) 0.7136(3) 0.71243(17) 0.0687(9) Uani 1 1 d . . . . .
H3 H 0.2344 0.7452 0.7410 0.082 Uiso 1 1 calc R . . . .
C4 C 0.3107(3) 0.6093(3) 0.71686(16) 0.0658(8) Uani 1 1 d . . . . .
C5 C 0.3943(3) 0.5623(3) 0.67672(16) 0.0601(7) Uani 1 1 d . . . . .
H5 H 0.4070 0.4925 0.6807 0.072 Uiso 1 1 calc R . . . .
C6 C 0.4621(3) 0.6180(2) 0.62912(15) 0.0517(6) Uani 1 1 d . . . . .
C7 C 0.5471(3) 0.5609(2) 0.58917(15) 0.0502(6) Uani 1 1 d . . . . .
H7 H 0.5504 0.4910 0.5964 0.060 Uiso 1 1 calc R . . . .
C8 C 0.7054(3) 0.5309(2) 0.51156(15) 0.0508(6) Uani 1 1 d . . . . .
C9 C 0.7193(4) 0.4286(3) 0.5231(2) 0.0673(8) Uani 1 1 d . . . . .
H9 H 0.6701 0.3967 0.5548 0.081 Uiso 1 1 calc R . . . .
C10 C 0.8068(4) 0.3717(3) 0.4877(2) 0.0843(12) Uani 1 1 d . . . . .
H10 H 0.8134 0.3021 0.4957 0.101 Uiso 1 1 calc R . . . .
C11 C 0.8813(4) 0.4146(3) 0.4424(2) 0.0857(12) Uani 1 1 d . . . . .
H11 H 0.9399 0.3750 0.4204 0.103 Uiso 1 1 calc R . . . .
C12 C 0.8710(3) 0.5194(3) 0.42810(18) 0.0696(9) Uani 1 1 d . . . . .
C13 C 0.9432(4) 0.5704(4) 0.3800(2) 0.0906(14) Uani 1 1 d . . . . .
H13 H 1.0040 0.5352 0.3565 0.109 Uiso 1 1 calc R . . . .
C14 C 0.9233(4) 0.6709(5) 0.3682(2) 0.0933(14) Uani 1 1 d . . . . .
H14 H 0.9706 0.7051 0.3368 0.112 Uiso 1 1 calc R . . . .
C15 C 0.8316(4) 0.7226(3) 0.40353(19) 0.0750(10) Uani 1 1 d . . . . .
H15 H 0.8183 0.7914 0.3942 0.090 Uiso 1 1 calc R . . . .
C16 C 0.7813(3) 0.5776(2) 0.46239(15) 0.0538(6) Uani 1 1 d . . . . .
C17 C 0.4367(3) 0.8089(2) 0.38807(16) 0.0577(7) Uani 1 1 d . . . . .
C18 C 0.3332(4) 0.7829(3) 0.3400(2) 0.0760(10) Uani 1 1 d . . . . .
H18 H 0.3027 0.7164 0.3391 0.091 Uiso 1 1 calc R . . . .
C19 C 0.2763(4) 0.8520(3) 0.29476(19) 0.0779(10) Uani 1 1 d . . . . .
H19 H 0.2091 0.8324 0.2636 0.093 Uiso 1 1 calc R . . . .
C20 C 0.3205(3) 0.9518(3) 0.29618(18) 0.0692(9) Uani 1 1 d . . . . .
C21 C 0.4148(3) 0.9820(3) 0.34347(17) 0.0626(8) Uani 1 1 d . . . . .
H21 H 0.4396 1.0499 0.3450 0.075 Uiso 1 1 calc R . . . .
C22 C 0.4761(3) 0.9126(2) 0.39036(15) 0.0533(6) Uani 1 1 d . . . . .
C23 C 0.5770(3) 0.9523(2) 0.43569(15) 0.0509(6) Uani 1 1 d . . . . .
H23 H 0.5899 1.0223 0.4346 0.061 Uiso 1 1 calc R . . . .
C24 C 0.7554(3) 0.9507(2) 0.51745(15) 0.0514(6) Uani 1 1 d . . . . .
C25 C 0.7968(4) 1.0487(3) 0.5077(2) 0.0710(9) Uani 1 1 d . . . . .
H25 H 0.7550 1.0890 0.4739 0.085 Uiso 1 1 calc R . . . .
C26 C 0.9017(4) 1.0886(3) 0.5485(2) 0.0842(11) Uani 1 1 d . . . . .
H26 H 0.9277 1.1551 0.5412 0.101 Uiso 1 1 calc R . . . .
C27 C 0.9661(4) 1.0327(3) 0.5982(2) 0.0773(10) Uani 1 1 d . . . . .
H27 H 1.0354 1.0609 0.6244 0.093 Uiso 1 1 calc R . . . .
C28 C 0.9277(3) 0.9313(3) 0.60998(17) 0.0608(7) Uani 1 1 d . . . . .
C29 C 0.9888(4) 0.8671(3) 0.66022(19) 0.0716(9) Uani 1 1 d . . . . .
H29 H 1.0596 0.8906 0.6875 0.086 Uiso 1 1 calc R . . . .
C30 C 0.9446(4) 0.7711(3) 0.66893(19) 0.0701(9) Uani 1 1 d . . . . .
H30 H 0.9842 0.7285 0.7021 0.084 Uiso 1 1 calc R . . . .
C31 C 0.8383(3) 0.7378(3) 0.62687(17) 0.0612(7) Uani 1 1 d . . . . .
H31 H 0.8083 0.6721 0.6333 0.073 Uiso 1 1 calc R . . . .
C32 C 0.8212(3) 0.8909(2) 0.56905(15) 0.0506(6) Uani 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 O1 2.005(2) . ?
Fe1 O2 2.013(3) . ?
Fe1 N1 2.113(2) . ?
Fe1 N2 2.158(2) . ?
Fe1 N3 2.112(2) . ?
Fe1 N4 2.158(3) . ?
Cl1 C4 1.748(3) . ?
Cl2 C20 1.747(4) . ?
O1 C1 1.287(4) . ?
O2 C17 1.292(4) . ?
N1 C7 1.298(4) . ?
N1 C8 1.425(3) . ?
N2 C15 1.323(4) . ?
N2 C16 1.368(4) . ?
N3 C23 1.305(4) . ?
N3 C24 1.419(4) . ?
N4 C31 1.320(4) . ?
N4 C32 1.365(4) . ?
C1 C2 1.417(4) . ?
C1 C6 1.433(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(6) . ?
C4 C5 1.360(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.411(4) . ?
C6 C7 1.433(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.371(4) . ?
C8 C16 1.424(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.400(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.340(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.410(6) . ?
C12 C13 1.413(6) . ?
C12 C16 1.412(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.354(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.394(6) . ?
C15 H15 0.9300 . ?
C17 C18 1.418(5) . ?
C17 C22 1.424(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.371(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(6) . ?
C20 C21 1.357(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.412(4) . ?
C22 C23 1.422(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.377(4) . ?
C24 C32 1.415(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.404(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.355(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.417(5) . ?
C28 C29 1.410(5) . ?
C28 C32 1.421(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.358(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.399(5) . ?
C31 H31 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
O1 Fe1 O2 96.34(12) . . ?
O1 Fe1 N1 88.31(9) . . ?
O1 Fe1 N2 165.11(10) . . ?
O1 Fe1 N3 96.85(9) . . ?
O1 Fe1 N4 91.53(10) . . ?
O2 Fe1 N1 100.47(9) . . ?
O2 Fe1 N2 90.10(11) . . ?
O2 Fe1 N3 88.12(10) . . ?
O2 Fe1 N4 164.00(9) . . ?
N1 Fe1 N2 77.30(9) . . ?
N1 Fe1 N4 93.65(9) . . ?
N3 Fe1 N1 169.47(9) . . ?
N3 Fe1 N2 96.77(9) . . ?
N3 Fe1 N4 77.09(9) . . ?
N4 Fe1 N2 85.66(9) . . ?
C1 O1 Fe1 131.1(2) . . ?
C17 O2 Fe1 130.1(2) . . ?
C7 N1 Fe1 125.55(19) . . ?
C7 N1 C8 119.2(2) . . ?
C8 N1 Fe1 115.16(17) . . ?
C15 N2 Fe1 127.4(3) . . ?
C15 N2 C16 118.0(3) . . ?
C16 N2 Fe1 114.60(18) . . ?
C23 N3 Fe1 124.0(2) . . ?
C23 N3 C24 119.8(2) . . ?
C24 N3 Fe1 115.34(19) . . ?
C31 N4 Fe1 127.0(2) . . ?
C31 N4 C32 118.6(3) . . ?
C32 N4 Fe1 114.4(2) . . ?
O1 C1 C2 118.9(3) . . ?
O1 C1 C6 124.1(3) . . ?
C2 C1 C6 116.9(3) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.3(3) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.5(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 Cl1 118.3(3) . . ?
C5 C4 Cl1 120.7(3) . . ?
C5 C4 C3 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C7 124.4(3) . . ?
C5 C6 C1 119.2(3) . . ?
C5 C6 C7 116.3(3) . . ?
N1 C7 C6 126.2(3) . . ?
N1 C7 H7 116.9 . . ?
C6 C7 H7 116.9 . . ?
C9 C8 N1 126.2(3) . . ?
C9 C8 C16 118.5(3) . . ?
C16 C8 N1 115.3(2) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.5(4) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.9(4) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 124.0(4) . . ?
C11 C12 C16 118.6(4) . . ?
C16 C12 C13 117.3(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
N2 C15 C14 123.3(4) . . ?
N2 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
N2 C16 C8 117.6(2) . . ?
N2 C16 C12 122.2(3) . . ?
C12 C16 C8 120.2(3) . . ?
O2 C17 C18 118.9(3) . . ?
O2 C17 C22 124.0(3) . . ?
C18 C17 C22 117.0(3) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 C17 122.6(4) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 119.1(4) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 Cl2 118.8(3) . . ?
C21 C20 Cl2 120.4(3) . . ?
C21 C20 C19 120.8(4) . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.5(3) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C17 118.9(3) . . ?
C21 C22 C23 116.4(3) . . ?
C23 C22 C17 124.7(3) . . ?
N3 C23 C22 126.6(3) . . ?
N3 C23 H23 116.7 . . ?
C22 C23 H23 116.7 . . ?
C25 C24 N3 126.2(3) . . ?
C25 C24 C32 118.6(3) . . ?
C32 C24 N3 115.2(2) . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(3) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C32 118.6(3) . . ?
C29 C28 C27 124.0(3) . . ?
C29 C28 C32 117.5(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.7 . . ?
C29 C30 C31 118.6(3) . . ?
C31 C30 H30 120.7 . . ?
N4 C31 C30 123.7(3) . . ?
N4 C31 H31 118.1 . . ?
C30 C31 H31 118.1 . . ?
N4 C32 C24 118.0(3) . . ?
N4 C32 C28 121.4(3) . . ?
C24 C32 C28 120.6(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 O1 C1 C2 179.1(3) . . . . ?
Fe1 O1 C1 C6 -0.8(5) . . . . ?
Fe1 O2 C17 C18 -170.9(3) . . . . ?
Fe1 O2 C17 C22 8.6(5) . . . . ?
Fe1 N1 C7 C6 -7.2(4) . . . . ?
Fe1 N1 C8 C9 -176.7(3) . . . . ?
Fe1 N1 C8 C16 2.7(3) . . . . ?
Fe1 N2 C15 C14 179.6(3) . . . . ?
Fe1 N2 C16 C8 0.3(3) . . . . ?
Fe1 N2 C16 C12 179.5(2) . . . . ?
Fe1 N3 C23 C22 -15.1(4) . . . . ?
Fe1 N3 C24 C25 179.6(3) . . . . ?
Fe1 N3 C24 C32 1.9(3) . . . . ?
Fe1 N4 C31 C30 177.6(2) . . . . ?
Fe1 N4 C32 C24 2.3(3) . . . . ?
Fe1 N4 C32 C28 -178.5(2) . . . . ?
Cl1 C4 C5 C6 177.9(3) . . . . ?
Cl2 C20 C21 C22 -176.4(2) . . . . ?
O1 C1 C2 C3 178.4(3) . . . . ?
O1 C1 C6 C5 -177.0(3) . . . . ?
O1 C1 C6 C7 0.3(5) . . . . ?
O2 C17 C18 C19 -177.2(3) . . . . ?
O2 C17 C22 C21 177.9(3) . . . . ?
O2 C17 C22 C23 -0.1(5) . . . . ?
N1 C8 C9 C10 179.8(3) . . . . ?
N1 C8 C16 N2 -2.0(4) . . . . ?
N1 C8 C16 C12 178.8(3) . . . . ?
N3 C24 C25 C26 -178.1(3) . . . . ?
N3 C24 C32 N4 -2.8(4) . . . . ?
N3 C24 C32 C28 178.0(2) . . . . ?
C1 C2 C3 C4 -0.7(6) . . . . ?
C1 C6 C7 N1 4.2(5) . . . . ?
C2 C1 C6 C5 3.0(5) . . . . ?
C2 C1 C6 C7 -179.6(3) . . . . ?
C2 C3 C4 Cl1 -176.6(3) . . . . ?
C2 C3 C4 C5 1.7(6) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C4 C5 C6 C1 -2.1(5) . . . . ?
C4 C5 C6 C7 -179.6(3) . . . . ?
C5 C6 C7 N1 -178.4(3) . . . . ?
C6 C1 C2 C3 -1.7(5) . . . . ?
C7 N1 C8 C9 0.4(5) . . . . ?
C7 N1 C8 C16 179.8(3) . . . . ?
C8 N1 C7 C6 176.1(3) . . . . ?
C8 C9 C10 C11 1.2(6) . . . . ?
C9 C8 C16 N2 177.4(3) . . . . ?
C9 C8 C16 C12 -1.7(5) . . . . ?
C9 C10 C11 C12 -1.5(6) . . . . ?
C10 C11 C12 C13 -178.3(4) . . . . ?
C10 C11 C12 C16 0.1(6) . . . . ?
C11 C12 C13 C14 177.8(4) . . . . ?
C11 C12 C16 N2 -177.7(3) . . . . ?
C11 C12 C16 C8 1.5(5) . . . . ?
C12 C13 C14 C15 -0.3(7) . . . . ?
C13 C12 C16 N2 0.9(5) . . . . ?
C13 C12 C16 C8 -180.0(3) . . . . ?
C13 C14 C15 N2 1.0(7) . . . . ?
C15 N2 C16 C8 -179.4(3) . . . . ?
C15 N2 C16 C12 -0.2(5) . . . . ?
C16 N2 C15 C14 -0.8(6) . . . . ?
C16 C8 C9 C10 0.4(5) . . . . ?
C16 C12 C13 C14 -0.6(6) . . . . ?
C17 C18 C19 C20 -0.6(6) . . . . ?
C17 C22 C23 N3 4.4(5) . . . . ?
C18 C17 C22 C21 -2.6(4) . . . . ?
C18 C17 C22 C23 179.4(3) . . . . ?
C18 C19 C20 Cl2 177.0(3) . . . . ?
C18 C19 C20 C21 -2.8(6) . . . . ?
C19 C20 C21 C22 3.4(5) . . . . ?
C20 C21 C22 C17 -0.6(4) . . . . ?
C20 C21 C22 C23 177.6(3) . . . . ?
C21 C22 C23 N3 -173.7(3) . . . . ?
C22 C17 C18 C19 3.3(5) . . . . ?
C23 N3 C24 C25 -10.5(4) . . . . ?
C23 N3 C24 C32 171.7(2) . . . . ?
C24 N3 C23 C22 175.9(3) . . . . ?
C24 C25 C26 C27 0.4(7) . . . . ?
C25 C24 C32 N4 179.3(3) . . . . ?
C25 C24 C32 C28 0.1(4) . . . . ?
C25 C26 C27 C28 0.0(7) . . . . ?
C26 C27 C28 C29 179.8(4) . . . . ?
C26 C27 C28 C32 -0.2(6) . . . . ?
C27 C28 C29 C30 179.0(4) . . . . ?
C27 C28 C32 N4 -179.0(3) . . . . ?
C27 C28 C32 C24 0.2(4) . . . . ?
C28 C29 C30 C31 0.3(5) . . . . ?
C29 C28 C32 N4 1.0(4) . . . . ?
C29 C28 C32 C24 -179.8(3) . . . . ?
C29 C30 C31 N4 0.3(5) . . . . ?
C31 N4 C32 C24 -179.6(3) . . . . ?
C31 N4 C32 C28 -0.4(4) . . . . ?
C32 N4 C31 C30 -0.3(5) . . . . ?
C32 C24 C25 C26 -0.4(5) . . . . ?
C32 C28 C29 C30 -1.0(5) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6 0 6 0.0213 6.0000 0.0000 6.0000 0.0509 -1.0383 -0.0340
-6 0 -6 0.0213 -6.0000 -0.0000 -6.0000 -0.0509 1.0383 0.0340
1 -8 5 0.0969 1.0000 -8.0000 5.0000 0.9851 -0.2929 0.0962
1 8 -2 0.1241 1.0000 8.0000 -2.0000 -0.9405 -0.0909 -0.1713
6 0 -6 0.0151 6.0000 0.0000 -6.0000 -0.2814 -0.5867 0.7319
-6 0 6 0.0151 -6.0000 -0.0000 6.0000 0.2814 0.5867 -0.7319


_ins_header                      
;
TITL WS74-330K_scale in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184  10.396951  13.151326  19.520531  90.0000  94.1403  90.0000
ZERR    4.00   0.000361   0.000383   0.000623   0.0000   0.0030   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H N O Cl Fe
UNIT 128.00 80.00 16.00 8.00 8.00 4.00
TREF
HKLF 4
END
;
_olex2_submission_special_instructions 'No special instructions were received'
