# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_iND049
_database_code_depnum_ccdc_archive 'CCDC 2346495'
loop_
_audit_author_name
_audit_author_address
'Sergei Ivlev'
;Philipps University of Marburg
Germany
;
_audit_update_record             
;
2024-04-08 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C40 H40 F6 Fe N10, 2(F6 P)'
_chemical_formula_sum            'C40 H40 F18 Fe N10 P2'
_chemical_formula_weight         1120.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.6131(5)
_cell_length_b                   23.9374(9)
_cell_length_c                   16.1455(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.5190(10)
_cell_angle_gamma                90
_cell_volume                     4594.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9967
_cell_measurement_theta_min      2.4147
_cell_measurement_theta_max      28.3004

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.141
_exptl_absorpt_coefficient_mu    0.515
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8363
_exptl_absorpt_correction_T_max  0.9693
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector                 'PHOTON III C14'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_radiation_collimation    '0.8 mm diameter'

_diffrn_reflns_number            104762
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.165
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11416
_reflns_number_gt                9444
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 v2019.11-0 (Bruker AXS, 2019)'
_computing_cell_refinement       'APEX3 v2019.11-0 (Bruker AXS, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond v4.6.6 (Brandenburg, 2021)'
_computing_publication_material  'XCIF v2014/2 (Bruker AXS, 2014)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+4.1846P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11416
_refine_ls_number_parameters     650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.21498(2) 0.62030(2) 0.67206(2) 0.01449(6) Uani 1 1 d . . . . .
P1 P 0.89727(4) 0.45417(2) 0.69026(3) 0.02307(10) Uani 1 1 d . . . . .
F1 F -0.15891(10) 0.74924(5) 0.52910(9) 0.0420(3) Uani 1 1 d . . . . .
N1 N 0.15871(12) 0.69874(6) 0.66234(9) 0.0161(3) Uani 1 1 d . . . . .
C1 C -0.09025(16) 0.79202(8) 0.56191(13) 0.0245(4) Uani 1 1 d . . . . .
P2 P 0.53092(4) 0.77837(2) 0.61793(3) 0.02099(10) Uani 1 1 d . . . . .
F2 F -0.13699(10) 0.82280(6) 0.60880(8) 0.0384(3) Uani 1 1 d . . . . .
N2 N 0.33440(11) 0.71157(6) 0.75785(9) 0.0160(3) Uani 1 1 d . . . . .
C2 C 0.02603(14) 0.77329(7) 0.61509(11) 0.0192(3) Uani 1 1 d . . . . .
F3 F -0.09005(10) 0.82367(5) 0.49355(8) 0.0367(3) Uani 1 1 d . . . . .
N3 N 0.42389(12) 0.74015(6) 0.80890(9) 0.0184(3) Uani 1 1 d . . . . .
C3 C 0.10402(15) 0.81191(7) 0.66442(12) 0.0221(4) Uani 1 1 d . . . . .
H3 H 0.084402 0.850187 0.664981 0.027 Uiso 1 1 calc R U . . .
F4 F 0.48938(13) 0.46719(6) 0.58922(10) 0.0492(4) Uani 1 1 d . . . . .
N4 N 0.49916(12) 0.70021(6) 0.83481(9) 0.0176(3) Uani 1 1 d . . . . .
C4 C 0.21069(15) 0.79346(7) 0.71264(12) 0.0203(4) Uani 1 1 d . . . . .
H4 H 0.266929 0.818634 0.746158 0.024 Uiso 1 1 calc R U . . .
F5 F 0.53770(10) 0.40590(6) 0.69116(9) 0.0410(3) Uani 1 1 d . . . . .
N5 N 0.27744(11) 0.54293(6) 0.69733(9) 0.0169(3) Uani 1 1 d . . . . .
C5 C 0.23238(14) 0.73700(7) 0.71021(11) 0.0162(3) Uani 1 1 d . . . . .
F6 F 0.38833(11) 0.39415(6) 0.58114(10) 0.0500(4) Uani 1 1 d . . . . .
N6 N 0.18812(12) 0.54855(6) 0.79727(9) 0.0169(3) Uani 1 1 d . . . . .
C6 C 0.05607(14) 0.71770(7) 0.61488(11) 0.0186(3) Uani 1 1 d . . . . .
H6 H 0.002175 0.692009 0.579922 0.022 Uiso 1 1 calc R U . . .
F7 F 0.98991(10) 0.49143(6) 0.66753(9) 0.0436(3) Uani 1 1 d . . . . .
N7 N 0.14603(13) 0.53015(6) 0.85803(10) 0.0203(3) Uani 1 1 d . . . . .
C7 C 0.34832(14) 0.65512(7) 0.75059(11) 0.0163(3) Uani 1 1 d . . . . .
F8 F 0.99551(10) 0.42099(5) 0.76089(8) 0.0349(3) Uani 1 1 d . . . . .
N8 N 0.08681(12) 0.57387(6) 0.86645(10) 0.0194(3) Uani 1 1 d . . . . .
C8 C 0.46013(14) 0.64823(7) 0.80266(11) 0.0169(3) Uani 1 1 d . . . . .
F9 F 0.89927(11) 0.41072(7) 0.61660(9) 0.0533(4) Uani 1 1 d . . . . .
N9 N 0.07509(12) 0.59266(6) 0.58525(10) 0.0174(3) Uani 1 1 d . . . . .
C9 C 0.61293(15) 0.71443(8) 0.89271(12) 0.0231(4) Uani 1 1 d . . . . .
H9A H 0.666819 0.707206 0.862106 0.035 Uiso 1 1 calc R U . . .
H9B H 0.632263 0.691537 0.946026 0.035 Uiso 1 1 calc R U . . .
H9C H 0.615708 0.754032 0.908670 0.035 Uiso 1 1 calc R U . . .
F10 F 0.79899(11) 0.48777(7) 0.61991(10) 0.0562(4) Uani 1 1 d . . . . .
N10 N 0.27224(12) 0.63242(6) 0.57423(10) 0.0180(3) Uani 1 1 d . . . . .
C10 C 0.53159(14) 0.59786(7) 0.82539(11) 0.0183(3) Uani 1 1 d . . . . .
F11 F 0.80462(10) 0.41759(5) 0.71333(8) 0.0322(3) Uani 1 1 d . . . . .
C11 C 0.58774(14) 0.57827(8) 0.76939(12) 0.0214(4) Uani 1 1 d . . . . .
F12 F 0.89613(11) 0.49808(6) 0.76425(10) 0.0474(4) Uani 1 1 d . . . . .
C12 C 0.65149(15) 0.52961(8) 0.79166(13) 0.0242(4) Uani 1 1 d . . . . .
H12 H 0.688292 0.515745 0.753255 0.029 Uiso 1 1 calc R U . . .
F13 F 0.60675(10) 0.72877(5) 0.60130(8) 0.0344(3) Uani 1 1 d . . . . .
C13 C 0.66238(16) 0.50089(8) 0.86890(13) 0.0269(4) Uani 1 1 d . . . . .
F14 F 0.46550(9) 0.78136(5) 0.51396(7) 0.0269(2) Uani 1 1 d . . . . .
C14 C 0.60874(17) 0.52206(8) 0.92460(13) 0.0276(4) Uani 1 1 d . . . . .
H14 H 0.618391 0.503633 0.978743 0.033 Uiso 1 1 calc R U . . .
F15 F 0.44078(9) 0.73371(5) 0.62713(7) 0.0290(2) Uani 1 1 d . . . . .
C15 C 0.54150(15) 0.56933(8) 0.90341(12) 0.0230(4) Uani 1 1 d . . . . .
F16 F 0.45518(10) 0.82797(5) 0.63343(8) 0.0351(3) Uani 1 1 d . . . . .
C16 C 0.57909(16) 0.60898(9) 0.68590(13) 0.0277(4) Uani 1 1 d . . . . .
H16A H 0.608832 0.585422 0.649120 0.041 Uiso 1 1 calc R U . . .
H16B H 0.622721 0.643658 0.700341 0.041 Uiso 1 1 calc R U . . .
H16C H 0.500092 0.617841 0.653959 0.041 Uiso 1 1 calc R U . . .
F17 F 0.59673(10) 0.77470(6) 0.72128(7) 0.0364(3) Uani 1 1 d . . . . .
C17 C 0.72766(19) 0.44688(9) 0.89096(15) 0.0370(5) Uani 1 1 d . . . . .
H17A H 0.680941 0.416146 0.858180 0.056 Uiso 1 1 calc R U . . .
H17B H 0.748606 0.439628 0.954138 0.056 Uiso 1 1 calc R U . . .
H17C H 0.795811 0.449830 0.874874 0.056 Uiso 1 1 calc R U . . .
F18 F 0.62125(9) 0.82301(5) 0.60868(8) 0.0316(3) Uani 1 1 d . . . . .
C18 C 0.47751(19) 0.58888(9) 0.96208(13) 0.0309(4) Uani 1 1 d . . . . .
H18A H 0.484550 0.629517 0.969088 0.046 Uiso 1 1 calc R U . . .
H18B H 0.508465 0.570935 1.019726 0.046 Uiso 1 1 calc R U . . .
H18C H 0.397968 0.578864 0.935504 0.046 Uiso 1 1 calc R U . . .
C19 C 0.44974(16) 0.43276(8) 0.63649(14) 0.0278(4) Uani 1 1 d . . . . .
C20 C 0.38250(14) 0.46215(7) 0.68414(12) 0.0207(4) Uani 1 1 d . . . . .
C21 C 0.35790(15) 0.43528(8) 0.75156(12) 0.0232(4) Uani 1 1 d . . . . .
H21 H 0.386384 0.398932 0.769891 0.028 Uiso 1 1 calc R U . . .
C22 C 0.29109(15) 0.46236(7) 0.79171(12) 0.0215(4) Uani 1 1 d . . . . .
H22 H 0.271219 0.445204 0.837520 0.026 Uiso 1 1 calc R U . . .
C23 C 0.25455(14) 0.51552(7) 0.76213(11) 0.0175(3) Uani 1 1 d . . . . .
C24 C 0.34157(14) 0.51555(7) 0.65832(12) 0.0190(3) Uani 1 1 d . . . . .
H24 H 0.359214 0.533280 0.611911 0.023 Uiso 1 1 calc R U . . .
C25 C 0.15905(13) 0.60188(7) 0.76578(11) 0.0163(3) Uani 1 1 d . . . . .
C26 C 0.01897(17) 0.56955(8) 0.92410(13) 0.0270(4) Uani 1 1 d . . . . .
H26A H -0.060809 0.573544 0.889178 0.041 Uiso 1 1 calc R U . . .
H26B H 0.040756 0.599170 0.968495 0.041 Uiso 1 1 calc R U . . .
H26C H 0.031512 0.533038 0.953240 0.041 Uiso 1 1 calc R U . . .
C27 C 0.09161(14) 0.61830(7) 0.81442(11) 0.0172(3) Uani 1 1 d . . . . .
C28 C 0.03267(14) 0.67132(7) 0.81759(11) 0.0176(3) Uani 1 1 d . . . . .
C29 C -0.07630(14) 0.68018(7) 0.75910(12) 0.0197(3) Uani 1 1 d . . . . .
C30 C -0.13006(15) 0.73021(8) 0.76379(12) 0.0221(4) Uani 1 1 d . . . . .
H30 H -0.204363 0.736363 0.724762 0.027 Uiso 1 1 calc R U . . .
C31 C -0.07771(15) 0.77134(7) 0.82415(13) 0.0223(4) Uani 1 1 d . . . . .
C32 C 0.03075(15) 0.76186(7) 0.88105(12) 0.0223(4) Uani 1 1 d . . . . .
H32 H 0.067475 0.790118 0.921875 0.027 Uiso 1 1 calc R U . . .
C33 C 0.08714(15) 0.71199(7) 0.87982(12) 0.0193(3) Uani 1 1 d . . . . .
C34 C -0.13567(16) 0.63610(8) 0.69252(13) 0.0271(4) Uani 1 1 d . . . . .
H34A H -0.198742 0.653178 0.646285 0.041 Uiso 1 1 calc R U . . .
H34B H -0.163983 0.606628 0.721741 0.041 Uiso 1 1 calc R U . . .
H34C H -0.082724 0.619967 0.666442 0.041 Uiso 1 1 calc R U . . .
C35 C -0.13817(17) 0.82521(8) 0.82769(15) 0.0313(4) Uani 1 1 d . . . . .
H35A H -0.083242 0.855524 0.847305 0.047 Uiso 1 1 calc R U . . .
H35B H -0.179650 0.821187 0.868979 0.047 Uiso 1 1 calc R U . . .
H35C H -0.190905 0.833895 0.769083 0.047 Uiso 1 1 calc R U . . .
C36 C 0.20369(16) 0.70224(8) 0.94436(13) 0.0272(4) Uani 1 1 d . . . . .
H36A H 0.256578 0.696899 0.912290 0.041 Uiso 1 1 calc R U . . .
H36B H 0.203338 0.668842 0.979372 0.041 Uiso 1 1 calc R U . . .
H36C H 0.226830 0.734655 0.983338 0.041 Uiso 1 1 calc R U . . .
C37 C -0.00641(15) 0.57580(7) 0.53666(12) 0.0188(3) Uani 1 1 d . . . . .
C38 C -0.11199(15) 0.55420(8) 0.47608(13) 0.0249(4) Uani 1 1 d . . . . .
H38A H -0.170119 0.583107 0.464755 0.037 Uiso 1 1 calc R U . . .
H38B H -0.135220 0.521409 0.502095 0.037 Uiso 1 1 calc R U . . .
H38C H -0.101567 0.543553 0.420697 0.037 Uiso 1 1 calc R U . . .
C39 C 0.30782(15) 0.64256(7) 0.51971(12) 0.0198(3) Uani 1 1 d . . . . .
C40 C 0.35752(19) 0.65503(9) 0.45257(13) 0.0311(4) Uani 1 1 d . . . . .
H40A H 0.337572 0.625566 0.407854 0.047 Uiso 1 1 calc R U . . .
H40B H 0.439520 0.656938 0.479479 0.047 Uiso 1 1 calc R U . . .
H40C H 0.328975 0.690979 0.425084 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C25 1.9222(17) . ?
Fe1 C7 1.9251(17) . ?
Fe1 N10 1.9653(15) . ?
Fe1 N9 1.9654(15) . ?
Fe1 N1 1.9950(14) . ?
Fe1 N5 2.0004(14) . ?
P1 F9 1.5863(14) . ?
P1 F8 1.5882(12) . ?
P1 F10 1.5915(13) . ?
P1 F12 1.5949(14) . ?
P1 F11 1.6006(12) . ?
P1 F7 1.6070(13) . ?
F1 C1 1.331(2) . ?
N1 C6 1.344(2) . ?
N1 C5 1.349(2) . ?
C1 F2 1.327(2) . ?
C1 F3 1.339(2) . ?
C1 C2 1.499(2) . ?
P2 F16 1.5952(12) . ?
P2 F17 1.5985(12) . ?
P2 F13 1.6026(12) . ?
P2 F15 1.6032(12) . ?
P2 F18 1.6050(12) . ?
P2 F14 1.6058(11) . ?
N2 N3 1.3415(19) . ?
N2 C7 1.373(2) . ?
N2 C5 1.399(2) . ?
C2 C6 1.384(2) . ?
C2 C3 1.390(3) . ?
N3 N4 1.313(2) . ?
C3 C4 1.383(3) . ?
F4 C19 1.329(2) . ?
N4 C8 1.375(2) . ?
N4 C9 1.467(2) . ?
C4 C5 1.382(2) . ?
F5 C19 1.330(2) . ?
N5 C23 1.345(2) . ?
N5 C24 1.350(2) . ?
F6 C19 1.338(2) . ?
N6 N7 1.336(2) . ?
N6 C25 1.378(2) . ?
N6 C23 1.402(2) . ?
N7 N8 1.319(2) . ?
C7 C8 1.389(2) . ?
N8 C27 1.369(2) . ?
N8 C26 1.463(2) . ?
C8 C10 1.476(2) . ?
N9 C37 1.139(2) . ?
N10 C39 1.140(2) . ?
C10 C15 1.401(2) . ?
C10 C11 1.402(3) . ?
C11 C12 1.393(3) . ?
C11 C16 1.507(3) . ?
C12 C13 1.390(3) . ?
C13 C14 1.389(3) . ?
C13 C17 1.510(3) . ?
C14 C15 1.387(3) . ?
C15 C18 1.509(3) . ?
C19 C20 1.497(3) . ?
C20 C21 1.386(3) . ?
C20 C24 1.389(2) . ?
C21 C22 1.384(3) . ?
C22 C23 1.383(2) . ?
C25 C27 1.393(2) . ?
C27 C28 1.480(2) . ?
C28 C29 1.399(2) . ?
C28 C33 1.403(2) . ?
C29 C30 1.391(2) . ?
C29 C34 1.514(2) . ?
C30 C31 1.387(3) . ?
C31 C32 1.388(3) . ?
C31 C35 1.509(2) . ?
C32 C33 1.393(2) . ?
C33 C36 1.509(3) . ?
C37 C38 1.458(2) . ?
C39 C40 1.453(3) . ?

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
C25 Fe1 C7 92.90(7) . . ?
C25 Fe1 N10 175.22(7) . . ?
C7 Fe1 N10 89.46(6) . . ?
C25 Fe1 N9 90.34(6) . . ?
C7 Fe1 N9 173.72(7) . . ?
N10 Fe1 N9 87.70(6) . . ?
C25 Fe1 N1 93.63(6) . . ?
C7 Fe1 N1 81.59(6) . . ?
N10 Fe1 N1 90.83(6) . . ?
N9 Fe1 N1 92.84(6) . . ?
C25 Fe1 N5 81.38(7) . . ?
C7 Fe1 N5 93.94(6) . . ?
N10 Fe1 N5 94.31(6) . . ?
N9 Fe1 N5 91.86(6) . . ?
N1 Fe1 N5 173.17(6) . . ?
F9 P1 F8 90.37(8) . . ?
F9 P1 F10 90.01(9) . . ?
F8 P1 F10 179.61(9) . . ?
F9 P1 F12 179.55(8) . . ?
F8 P1 F12 89.53(8) . . ?
F10 P1 F12 90.09(9) . . ?
F9 P1 F11 90.67(8) . . ?
F8 P1 F11 90.83(7) . . ?
F10 P1 F11 89.28(7) . . ?
F12 P1 F11 89.77(7) . . ?
F9 P1 F7 89.88(8) . . ?
F8 P1 F7 89.38(7) . . ?
F10 P1 F7 90.51(7) . . ?
F12 P1 F7 89.68(8) . . ?
F11 P1 F7 179.41(8) . . ?
C6 N1 C5 116.44(15) . . ?
C6 N1 Fe1 127.76(12) . . ?
C5 N1 Fe1 115.79(11) . . ?
F2 C1 F1 107.46(16) . . ?
F2 C1 F3 106.24(15) . . ?
F1 C1 F3 106.70(16) . . ?
F2 C1 C2 112.04(16) . . ?
F1 C1 C2 112.30(15) . . ?
F3 C1 C2 111.73(15) . . ?
F16 P2 F17 90.37(7) . . ?
F16 P2 F13 179.38(7) . . ?
F17 P2 F13 90.20(7) . . ?
F16 P2 F15 90.08(7) . . ?
F17 P2 F15 90.21(6) . . ?
F13 P2 F15 90.17(7) . . ?
F16 P2 F18 90.00(7) . . ?
F17 P2 F18 89.80(6) . . ?
F13 P2 F18 89.76(7) . . ?
F15 P2 F18 179.93(8) . . ?
F16 P2 F14 90.30(7) . . ?
F17 P2 F14 179.32(8) . . ?
F13 P2 F14 89.14(6) . . ?
F15 P2 F14 89.66(6) . . ?
F18 P2 F14 90.33(6) . . ?
N3 N2 C7 116.68(14) . . ?
N3 N2 C5 123.13(14) . . ?
C7 N2 C5 120.13(14) . . ?
C6 C2 C3 119.92(16) . . ?
C6 C2 C1 120.16(16) . . ?
C3 C2 C1 119.91(16) . . ?
N4 N3 N2 101.24(13) . . ?
C4 C3 C2 118.65(16) . . ?
N3 N4 C8 114.14(14) . . ?
N3 N4 C9 118.90(14) . . ?
C8 N4 C9 126.96(15) . . ?
C5 C4 C3 117.44(16) . . ?
C23 N5 C24 116.35(15) . . ?
C23 N5 Fe1 115.97(11) . . ?
C24 N5 Fe1 127.67(12) . . ?
N1 C5 C4 125.12(16) . . ?
N1 C5 N2 110.52(14) . . ?
C4 C5 N2 124.36(15) . . ?
N7 N6 C25 117.02(14) . . ?
N7 N6 C23 123.27(14) . . ?
C25 N6 C23 119.63(14) . . ?
N1 C6 C2 122.39(16) . . ?
N8 N7 N6 101.05(13) . . ?
N2 C7 C8 101.44(14) . . ?
N2 C7 Fe1 111.96(12) . . ?
C8 C7 Fe1 146.49(13) . . ?
N7 N8 C27 114.23(14) . . ?
N7 N8 C26 118.77(15) . . ?
C27 N8 C26 126.89(15) . . ?
N4 C8 C7 106.50(15) . . ?
N4 C8 C10 122.25(15) . . ?
C7 C8 C10 131.25(15) . . ?
C37 N9 Fe1 178.17(15) . . ?
C39 N10 Fe1 175.78(14) . . ?
C15 C10 C11 120.27(16) . . ?
C15 C10 C8 119.02(16) . . ?
C11 C10 C8 120.70(15) . . ?
C12 C11 C10 119.04(17) . . ?
C12 C11 C16 120.14(17) . . ?
C10 C11 C16 120.82(16) . . ?
C13 C12 C11 121.39(18) . . ?
C14 C13 C12 118.48(17) . . ?
C14 C13 C17 120.32(18) . . ?
C12 C13 C17 121.17(19) . . ?
C15 C14 C13 121.87(18) . . ?
C14 C15 C10 118.88(18) . . ?
C14 C15 C18 120.61(17) . . ?
C10 C15 C18 120.49(17) . . ?
F4 C19 F5 106.88(16) . . ?
F4 C19 F6 106.84(18) . . ?
F5 C19 F6 106.12(16) . . ?
F4 C19 C20 112.95(16) . . ?
F5 C19 C20 112.10(17) . . ?
F6 C19 C20 111.52(16) . . ?
C21 C20 C24 120.29(16) . . ?
C21 C20 C19 119.96(16) . . ?
C24 C20 C19 119.71(17) . . ?
C22 C21 C20 118.79(17) . . ?
C23 C22 C21 117.01(17) . . ?
N5 C23 C22 125.72(16) . . ?
N5 C23 N6 110.61(14) . . ?
C22 C23 N6 123.66(16) . . ?
N5 C24 C20 121.83(17) . . ?
N6 C25 C27 100.99(14) . . ?
N6 C25 Fe1 112.37(12) . . ?
C27 C25 Fe1 146.38(13) . . ?
N8 C27 C25 106.69(15) . . ?
N8 C27 C28 121.27(15) . . ?
C25 C27 C28 132.03(16) . . ?
C29 C28 C33 120.91(16) . . ?
C29 C28 C27 119.86(15) . . ?
C33 C28 C27 119.23(15) . . ?
C30 C29 C28 118.71(16) . . ?
C30 C29 C34 120.29(16) . . ?
C28 C29 C34 121.00(16) . . ?
C31 C30 C29 121.54(17) . . ?
C30 C31 C32 118.77(16) . . ?
C30 C31 C35 120.34(17) . . ?
C32 C31 C35 120.89(17) . . ?
C31 C32 C33 121.71(17) . . ?
C32 C33 C28 118.34(16) . . ?
C32 C33 C36 120.46(16) . . ?
C28 C33 C36 121.21(16) . . ?
N9 C37 C38 178.64(19) . . ?
N10 C39 C40 177.8(2) . . ?

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
F2 C1 C2 C6 130.52(18) . . . . ?
F1 C1 C2 C6 9.5(2) . . . . ?
F3 C1 C2 C6 -110.40(19) . . . . ?
F2 C1 C2 C3 -49.8(2) . . . . ?
F1 C1 C2 C3 -170.83(17) . . . . ?
F3 C1 C2 C3 69.3(2) . . . . ?
C7 N2 N3 N4 0.72(18) . . . . ?
C5 N2 N3 N4 -176.36(14) . . . . ?
C6 C2 C3 C4 -0.1(3) . . . . ?
C1 C2 C3 C4 -179.83(17) . . . . ?
N2 N3 N4 C8 -0.45(18) . . . . ?
N2 N3 N4 C9 179.24(14) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C6 N1 C5 C4 -1.1(2) . . . . ?
Fe1 N1 C5 C4 179.72(14) . . . . ?
C6 N1 C5 N2 178.54(14) . . . . ?
Fe1 N1 C5 N2 -0.59(17) . . . . ?
C3 C4 C5 N1 2.2(3) . . . . ?
C3 C4 C5 N2 -177.48(16) . . . . ?
N3 N2 C5 N1 177.83(14) . . . . ?
C7 N2 C5 N1 0.8(2) . . . . ?
N3 N2 C5 C4 -2.5(3) . . . . ?
C7 N2 C5 C4 -179.47(16) . . . . ?
C5 N1 C6 C2 -0.6(2) . . . . ?
Fe1 N1 C6 C2 178.44(13) . . . . ?
C3 C2 C6 N1 1.2(3) . . . . ?
C1 C2 C6 N1 -179.10(16) . . . . ?
C25 N6 N7 N8 -0.13(19) . . . . ?
C23 N6 N7 N8 -176.97(15) . . . . ?
N3 N2 C7 C8 -0.69(19) . . . . ?
C5 N2 C7 C8 176.49(14) . . . . ?
N3 N2 C7 Fe1 -177.86(11) . . . . ?
C5 N2 C7 Fe1 -0.68(19) . . . . ?
N6 N7 N8 C27 -0.62(18) . . . . ?
N6 N7 N8 C26 175.74(15) . . . . ?
N3 N4 C8 C7 0.06(19) . . . . ?
C9 N4 C8 C7 -179.59(16) . . . . ?
N3 N4 C8 C10 -179.06(15) . . . . ?
C9 N4 C8 C10 1.3(3) . . . . ?
N2 C7 C8 N4 0.34(17) . . . . ?
Fe1 C7 C8 N4 175.59(18) . . . . ?
N2 C7 C8 C10 179.36(17) . . . . ?
Fe1 C7 C8 C10 -5.4(4) . . . . ?
N4 C8 C10 C15 84.5(2) . . . . ?
C7 C8 C10 C15 -94.3(2) . . . . ?
N4 C8 C10 C11 -96.3(2) . . . . ?
C7 C8 C10 C11 84.9(2) . . . . ?
C15 C10 C11 C12 1.2(3) . . . . ?
C8 C10 C11 C12 -177.95(16) . . . . ?
C15 C10 C11 C16 -179.16(17) . . . . ?
C8 C10 C11 C16 1.7(3) . . . . ?
C10 C11 C12 C13 -1.4(3) . . . . ?
C16 C11 C12 C13 178.99(18) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C11 C12 C13 C17 177.47(18) . . . . ?
C12 C13 C14 C15 2.7(3) . . . . ?
C17 C13 C14 C15 -175.31(19) . . . . ?
C13 C14 C15 C10 -2.9(3) . . . . ?
C13 C14 C15 C18 175.47(18) . . . . ?
C11 C10 C15 C14 0.9(3) . . . . ?
C8 C10 C15 C14 -179.96(16) . . . . ?
C11 C10 C15 C18 -177.50(17) . . . . ?
C8 C10 C15 C18 1.7(3) . . . . ?
F4 C19 C20 C21 -164.82(17) . . . . ?
F5 C19 C20 C21 -44.0(2) . . . . ?
F6 C19 C20 C21 74.8(2) . . . . ?
F4 C19 C20 C24 17.5(3) . . . . ?
F5 C19 C20 C24 138.36(18) . . . . ?
F6 C19 C20 C24 -102.8(2) . . . . ?
C24 C20 C21 C22 0.7(3) . . . . ?
C19 C20 C21 C22 -176.94(17) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
C24 N5 C23 C22 0.1(2) . . . . ?
Fe1 N5 C23 C22 -178.55(14) . . . . ?
C24 N5 C23 N6 179.67(14) . . . . ?
Fe1 N5 C23 N6 0.98(17) . . . . ?
C21 C22 C23 N5 0.6(3) . . . . ?
C21 C22 C23 N6 -178.84(16) . . . . ?
N7 N6 C23 N5 174.86(14) . . . . ?
C25 N6 C23 N5 -1.9(2) . . . . ?
N7 N6 C23 C22 -5.6(3) . . . . ?
C25 N6 C23 C22 177.64(16) . . . . ?
C23 N5 C24 C20 -0.5(2) . . . . ?
Fe1 N5 C24 C20 178.00(12) . . . . ?
C21 C20 C24 N5 0.1(3) . . . . ?
C19 C20 C24 N5 177.74(16) . . . . ?
N7 N6 C25 C27 0.77(19) . . . . ?
C23 N6 C25 C27 177.73(14) . . . . ?
N7 N6 C25 Fe1 -175.05(11) . . . . ?
C23 N6 C25 Fe1 1.91(19) . . . . ?
N7 N8 C27 C25 1.1(2) . . . . ?
C26 N8 C27 C25 -174.89(16) . . . . ?
N7 N8 C27 C28 -178.22(15) . . . . ?
C26 N8 C27 C28 5.8(3) . . . . ?
N6 C25 C27 N8 -1.05(17) . . . . ?
Fe1 C25 C27 N8 171.96(18) . . . . ?
N6 C25 C27 C28 178.21(17) . . . . ?
Fe1 C25 C27 C28 -8.8(4) . . . . ?
N8 C27 C28 C29 -93.0(2) . . . . ?
C25 C27 C28 C29 87.9(2) . . . . ?
N8 C27 C28 C33 86.7(2) . . . . ?
C25 C27 C28 C33 -92.4(2) . . . . ?
C33 C28 C29 C30 -0.1(3) . . . . ?
C27 C28 C29 C30 179.62(16) . . . . ?
C33 C28 C29 C34 -179.37(17) . . . . ?
C27 C28 C29 C34 0.3(3) . . . . ?
C28 C29 C30 C31 0.7(3) . . . . ?
C34 C29 C30 C31 179.99(17) . . . . ?
C29 C30 C31 C32 -0.2(3) . . . . ?
C29 C30 C31 C35 180.00(17) . . . . ?
C30 C31 C32 C33 -1.0(3) . . . . ?
C35 C31 C32 C33 178.82(17) . . . . ?
C31 C32 C33 C28 1.6(3) . . . . ?
C31 C32 C33 C36 -178.14(17) . . . . ?
C29 C28 C33 C32 -1.0(3) . . . . ?
C27 C28 C33 C32 179.26(16) . . . . ?
C29 C28 C33 C36 178.70(17) . . . . ?
C27 C28 C33 C36 -1.0(3) . . . . ?

_refine_diff_density_max         0.466
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.057



# start Validation Reply Form
_vrf_PLAT244_iND049              
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of         P1 Check
RESPONSE: P1 is the central atom of the PF6- anion, which expectedly has
a smaller displacement ellipsoid than the terminal F atoms.
;
_vrf_PLAT431_iND049              
;
PROBLEM: Short Inter HL..A Contact  F15      ..N2       .       2.90 Ang.
RESPONSE: Expected shorter contact for this molecular species.
;
_vrf_PLAT910_iND049              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          5 Note
RESPONSE: A few reflections were hidden/affected by the beam stop.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_MVN021K
_database_code_depnum_ccdc_archive 'CCDC 2346497'
loop_
_audit_author_name
_audit_author_address
'Sergei Ivlev'
;Philipps University of Marburg
Germany
;
_audit_update_record             
;
2024-04-08 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C52 H60 Fe N8, 2(F6 P) [+ solvent]'
_chemical_formula_sum            'C52 H60 F12 Fe N8 P2'
_chemical_formula_weight         1142.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_H-M_alt        'P 32'
_space_group_name_Hall           'P 32'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'

_cell_length_a                   11.2151(7)
_cell_length_b                   11.2151(7)
_cell_length_c                   39.789(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4334.1(7)
_cell_formula_units_Z            3
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9627
_cell_measurement_theta_min      2.1628
_cell_measurement_theta_max      28.2097

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.132
_exptl_absorpt_coefficient_mu    0.396
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8485
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction

 Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector                 'PHOTON III C14'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_radiation_collimation    '0.8 mm diameter'

_diffrn_reflns_number            70144
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         2.599
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14246
_reflns_number_gt                13898
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX4 v2021.4-0 (Bruker AXS, 2021)'
_computing_cell_refinement       'APEX4 v2021.4-0 (Bruker AXS, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Diamond v4.6.8 (Brandenburg, 2022)'
_computing_publication_material  'XCIF v2014/2 (Bruker AXS, 2014)'
_refine_special_details          
;One of the PF6- anions refined disordered.
The disordered residual electron density in the solvent accessible void belongs
to an isopropanol solvent molecule. However, no plausible model could be
obtained without using very hard restraints, so it was eliminated using the
SQUEEZE algorithm.,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0785P)²+1.8402P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6430 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         14246
_refine_ls_number_parameters     781
_refine_ls_number_restraints     490
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1283
_refine_ls_wR_factor_gt          0.1274
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N5 N 1.1265(3) 1.0334(3) 0.49573(8) 0.0251(6) Uani 1 1 d . . . . .
N6 N 0.9643(3) 0.8537(3) 0.46467(8) 0.0227(6) Uani 1 1 d . . . . .
N8 N 0.8062(3) 0.7843(4) 0.51869(8) 0.0278(7) Uani 1 1 d . . . . .
C1 C 1.1820(6) 0.8417(6) 0.36982(11) 0.0458(13) Uani 1 1 d . . . . .
F2 F 0.4099(5) 0.4468(4) 0.46303(8) 0.0661(10) Uani 1 1 d . . . . .
F3 F 0.3877(3) 0.3087(3) 0.41968(10) 0.0566(9) Uani 1 1 d . . . . .
F4 F 0.4523(4) 0.4921(4) 0.38389(7) 0.0527(8) Uani 1 1 d . . . . .
F5 F 0.4732(4) 0.6253(3) 0.42838(8) 0.0498(8) Uani 1 1 d . . . . .
F6 F 0.5868(3) 0.5074(4) 0.42664(10) 0.0583(9) Uani 1 1 d . . . . .
N2 N 1.1195(3) 0.6358(3) 0.52031(8) 0.0235(6) Uani 1 1 d . . . . .
N3 N 0.9529(3) 0.6548(3) 0.54861(7) 0.0210(6) Uani 1 1 d . . . . .
N4 N 1.1896(3) 1.0052(4) 0.54436(8) 0.0267(6) Uani 1 1 d . . . . .
C2 C 1.0886(6) 0.7062(6) 0.37863(11) 0.0415(11) Uani 1 1 d . . . . .
H2 H 1.029175 0.645433 0.361811 0.050 Uiso 1 1 calc R U . . .
C13 C 1.0417(3) 0.6074(4) 0.55005(9) 0.0222(7) Uani 1 1 d . . . . .
C14 C 1.0514(4) 0.5332(4) 0.57694(10) 0.0262(7) Uani 1 1 d . . . . .
H14 H 1.118881 0.505626 0.577247 0.031 Uiso 1 1 calc R U . . .
C15 C 0.9590(4) 0.5010(4) 0.60328(9) 0.0244(7) Uani 1 1 d . . . . .
C16 C 0.8606(4) 0.5440(4) 0.60152(9) 0.0234(7) Uani 1 1 d . . . . .
C17 C 0.8622(4) 0.6205(4) 0.57436(9) 0.0240(7) Uani 1 1 d . . . . .
H17 H 0.796712 0.650626 0.573564 0.029 Uiso 1 1 calc R U . . .
C18 C 0.7571(4) 0.4995(5) 0.62991(10) 0.0287(8) Uani 1 1 d . . . . .
H18 H 0.689221 0.532474 0.628918 0.034 Uiso 1 1 calc R U . . .
C19 C 0.9544(4) 0.4140(5) 0.63325(10) 0.0323(9) Uani 1 1 d . . . . .
H19A H 1.042744 0.461824 0.645614 0.039 Uiso 1 1 calc R U . . .
H19B H 0.940968 0.324487 0.625273 0.039 Uiso 1 1 calc R U . . .
C20 C 0.8406(5) 0.5278(6) 0.66323(10) 0.0372(10) Uani 1 1 d . . . . .
H20A H 0.934377 0.609180 0.662365 0.045 Uiso 1 1 calc R U . . .
H20B H 0.790466 0.528940 0.683588 0.045 Uiso 1 1 calc R U . . .
C21 C 0.8353(4) 0.3897(5) 0.65686(10) 0.0323(9) Uani 1 1 d . . . . .
H21 H 0.826429 0.335202 0.677538 0.039 Uiso 1 1 calc R U . . .
C22 C 0.6972(4) 0.3412(5) 0.63705(11) 0.0317(8) Uani 1 1 d . . . . .
C23 C 0.6626(5) 0.2428(5) 0.60735(13) 0.0407(10) Uani 1 1 d . . . . .
H23A H 0.578092 0.228654 0.596492 0.061 Uiso 1 1 calc R U . . .
H23B H 0.649160 0.154291 0.615393 0.061 Uiso 1 1 calc R U . . .
H23C H 0.738488 0.282357 0.591111 0.061 Uiso 1 1 calc R U . . .
C24 C 0.5717(5) 0.2841(7) 0.66024(13) 0.0497(14) Uani 1 1 d . . . . .
H24A H 0.493472 0.278898 0.647954 0.075 Uiso 1 1 calc R U . . .
H24B H 0.592862 0.345053 0.679697 0.075 Uiso 1 1 calc R U . . .
H24C H 0.548355 0.191927 0.667910 0.075 Uiso 1 1 calc R U . . .
C25 C 1.2096(4) 0.9492(4) 0.57525(9) 0.0255(7) Uani 1 1 d . . . . .
C26 C 1.1223(5) 0.9296(5) 0.60248(10) 0.0326(9) Uani 1 1 d . . . . .
C27 C 1.1479(6) 0.8803(5) 0.63210(11) 0.0419(11) Uani 1 1 d . . . . .
H27 H 1.090784 0.866548 0.651018 0.050 Uiso 1 1 calc R U . . .
C28 C 1.2525(5) 0.8505(5) 0.63515(11) 0.0416(11) Uani 1 1 d . . . . .
C29 C 1.3372(5) 0.8721(4) 0.60761(12) 0.0363(9) Uani 1 1 d . . . . .
H29 H 1.409635 0.851822 0.609519 0.044 Uiso 1 1 calc R U . . .
C30 C 1.3187(4) 0.9226(4) 0.57739(10) 0.0299(8) Uani 1 1 d . . . . .
C31 C 1.0094(6) 0.9649(7) 0.59992(13) 0.0475(12) Uani 1 1 d . . . . .
H31A H 1.048525 1.064282 0.602890 0.071 Uiso 1 1 calc R U . . .
H31B H 0.940495 0.915671 0.617429 0.071 Uiso 1 1 calc R U . . .
H31C H 0.965685 0.937592 0.577768 0.071 Uiso 1 1 calc R U . . .
C32 C 1.2779(7) 0.7977(7) 0.66793(15) 0.0611(17) Uani 1 1 d . . . . .
H32A H 1.316108 0.737767 0.663165 0.092 Uiso 1 1 calc R U . . .
H32B H 1.190809 0.745579 0.680129 0.092 Uiso 1 1 calc R U . . .
H32C H 1.343174 0.875802 0.681673 0.092 Uiso 1 1 calc R U . . .
C33 C 1.4143(5) 0.9497(6) 0.54794(13) 0.0419(10) Uani 1 1 d . . . . .
H33A H 1.363919 0.884452 0.529829 0.063 Uiso 1 1 calc R U . . .
H33B H 1.491572 0.938152 0.555099 0.063 Uiso 1 1 calc R U . . .
H33C H 1.449386 1.043911 0.539828 0.063 Uiso 1 1 calc R U . . .
C34 C 1.1001(4) 0.9338(4) 0.51917(9) 0.0211(6) Uani 1 1 d . . . . .
C35 C 1.2677(5) 1.1452(4) 0.53648(12) 0.0333(8) Uani 1 1 d . . . . .
H35 H 1.336599 1.214972 0.550190 0.040 Uiso 1 1 calc R U . . .
C36 C 1.2275(4) 1.1631(4) 0.50603(12) 0.0336(9) Uani 1 1 d . . . . .
H36 H 1.261246 1.247146 0.494040 0.040 Uiso 1 1 calc R U . . .
C37 C 1.0489(4) 0.9895(4) 0.46578(9) 0.0237(7) Uani 1 1 d . . . . .
C38 C 1.0560(4) 1.0813(4) 0.44092(10) 0.0294(8) Uani 1 1 d . . . . .
H38 H 1.119636 1.177171 0.442590 0.035 Uiso 1 1 calc R U . . .
C39 C 0.9679(4) 1.0279(4) 0.41402(10) 0.0264(7) Uani 1 1 d . . . . .
C40 C 0.8763(4) 0.8851(4) 0.41254(9) 0.0246(7) Uani 1 1 d . . . . .
C41 C 0.8789(4) 0.8017(4) 0.43792(9) 0.0230(7) Uani 1 1 d . . . . .
H41 H 0.818961 0.704948 0.436471 0.028 Uiso 1 1 calc R U . . .
C42 C 0.9600(5) 1.1180(5) 0.38661(11) 0.0355(9) Uani 1 1 d . . . . .
H42A H 1.050235 1.169162 0.375146 0.043 Uiso 1 1 calc R U . . .
H42B H 0.938928 1.185937 0.396768 0.043 Uiso 1 1 calc R U . . .
C43 C 0.7784(4) 0.8329(4) 0.38352(9) 0.0277(7) Uani 1 1 d . . . . .
H43 H 0.715104 0.731067 0.382274 0.033 Uiso 1 1 calc R U . . .
C44 C 0.8642(5) 0.9042(5) 0.35130(11) 0.0384(10) Uani 1 1 d . . . . .
H44A H 0.960112 0.922489 0.352012 0.046 Uiso 1 1 calc R U . . .
H44B H 0.818160 0.858891 0.330011 0.046 Uiso 1 1 calc R U . . .
C45 C 0.8485(5) 1.0302(5) 0.36090(10) 0.0351(9) Uani 1 1 d . . . . .
H45 H 0.838386 1.081721 0.341624 0.042 Uiso 1 1 calc R U . . .
C46 C 0.7112(4) 0.9254(4) 0.37898(10) 0.0309(8) Uani 1 1 d . . . . .
C47 C 0.6670(5) 0.9730(5) 0.41010(11) 0.0347(9) Uani 1 1 d . . . . .
H47A H 0.641428 1.041513 0.403582 0.052 Uiso 1 1 calc R U . . .
H47B H 0.743458 1.014186 0.426160 0.052 Uiso 1 1 calc R U . . .
H47C H 0.587830 0.893946 0.420546 0.052 Uiso 1 1 calc R U . . .
C48 C 0.5880(5) 0.8594(5) 0.35453(14) 0.0443(11) Uani 1 1 d . . . . .
H48A H 0.557264 0.925335 0.349578 0.066 Uiso 1 1 calc R U . . .
H48B H 0.512417 0.776753 0.364854 0.066 Uiso 1 1 calc R U . . .
H48C H 0.616117 0.834076 0.333636 0.066 Uiso 1 1 calc R U . . .
C51 C 0.7076(4) 0.7900(5) 0.51472(10) 0.0308(8) Uani 1 1 d . . . . .
C52 C 0.5822(6) 0.7934(7) 0.50775(16) 0.0530(14) Uani 1 1 d . . . . .
H52A H 0.543563 0.747668 0.486247 0.080 Uiso 1 1 calc R U . . .
H52B H 0.603117 0.889241 0.506579 0.080 Uiso 1 1 calc R U . . .
H52C H 0.515210 0.745522 0.525723 0.080 Uiso 1 1 calc R U . . .
C3 C 1.0790(5) 0.6561(5) 0.41117(11) 0.0365(9) Uani 1 1 d . . . . .
C4 C 1.1693(4) 0.7496(4) 0.43521(10) 0.0274(7) Uani 1 1 d . . . . .
C5 C 1.2650(5) 0.8861(5) 0.42722(11) 0.0340(9) Uani 1 1 d . . . . .
C6 C 1.2684(6) 0.9295(5) 0.39433(12) 0.0416(11) Uani 1 1 d . . . . .
H6 H 1.331941 1.022362 0.388567 0.050 Uiso 1 1 calc R U . . .
C7 C 1.1930(8) 0.8876(9) 0.33370(14) 0.067(2) Uani 1 1 d . . . . .
H7A H 1.264055 0.876397 0.322211 0.101 Uiso 1 1 calc R U . . .
H7B H 1.217698 0.984643 0.333046 0.101 Uiso 1 1 calc R U . . .
H7C H 1.104317 0.831513 0.322425 0.101 Uiso 1 1 calc R U . . .
C8 C 0.9818(7) 0.5084(6) 0.41944(14) 0.0501(12) Uani 1 1 d . . . . .
H8A H 0.904103 0.471042 0.403742 0.075 Uiso 1 1 calc R U . . .
H8B H 0.947798 0.501386 0.442448 0.075 Uiso 1 1 calc R U . . .
H8C H 1.029918 0.455883 0.417537 0.075 Uiso 1 1 calc R U . . .
C9 C 1.3631(5) 0.9837(5) 0.45304(13) 0.0461(12) Uani 1 1 d . . . . .
H9A H 1.407393 1.077898 0.444243 0.069 Uiso 1 1 calc R U . . .
H9B H 1.433399 0.958852 0.458102 0.069 Uiso 1 1 calc R U . . .
H9C H 1.312354 0.978019 0.473598 0.069 Uiso 1 1 calc R U . . .
C10 C 1.0912(3) 0.7010(4) 0.49506(9) 0.0205(6) Uani 1 1 d . . . . .
C11 C 1.2391(4) 0.6314(5) 0.47749(11) 0.0334(9) Uani 1 1 d . . . . .
H11 H 1.298256 0.616306 0.463236 0.040 Uiso 1 1 calc R U . . .
C12 C 1.2090(4) 0.5915(5) 0.50960(10) 0.0306(8) Uani 1 1 d . . . . .
H12 H 1.242202 0.542802 0.522474 0.037 Uiso 1 1 calc R U . . .
Fe1 Fe 0.95842(5) 0.75234(5) 0.50648(2) 0.01952(11) Uani 1 1 d . . . . .
N1 N 1.1674(3) 0.6993(3) 0.46877(8) 0.0255(6) Uani 1 1 d . . . . .
P1 P 0.42904(11) 0.46631(11) 0.42323(3) 0.0290(2) Uani 1 1 d . . . . .
F1 F 0.2724(3) 0.4274(4) 0.42019(11) 0.0612(10) Uani 1 1 d . . . . .
P1_1 P 0.4203(2) 0.5090(3) 0.58307(5) 0.0302(6) Uani 0.878(7) 1 d D U P A 1
F1_1 F 0.4380(5) 0.5378(4) 0.62203(8) 0.0651(14) Uani 0.878(7) 1 d D U P A 1
F2_1 F 0.2613(4) 0.3953(4) 0.58710(17) 0.0740(16) Uani 0.878(7) 1 d D U P A 1
F3_1 F 0.4057(6) 0.4783(5) 0.54386(9) 0.0731(17) Uani 0.878(7) 1 d D U P A 1
F4_1 F 0.5781(3) 0.6274(5) 0.57840(13) 0.0564(12) Uani 0.878(7) 1 d D U P A 1
F5_1 F 0.3774(4) 0.6246(4) 0.57720(11) 0.0446(9) Uani 0.878(7) 1 d D U P A 1
F6_1 F 0.4641(5) 0.3959(4) 0.58823(12) 0.0536(11) Uani 0.878(7) 1 d D U P A 1
N1_3 N 0.8097(11) 0.5683(10) 0.4897(4) 0.0238(18) Uani 0.70(4) 1 d D U P B 1
C1_3 C 0.7232(13) 0.4594(10) 0.4843(4) 0.038(2) Uani 0.70(4) 1 d D U P B 1
C2_3 C 0.6195(16) 0.3178(9) 0.4766(6) 0.063(4) Uani 0.70(4) 1 d D U P B 1
H2A_3 H 0.607061 0.306607 0.452180 0.094 Uiso 0.70(4) 1 calc R U P B 1
H2B_3 H 0.532035 0.296284 0.487159 0.094 Uiso 0.70(4) 1 calc R U P B 1
H2C_3 H 0.649563 0.255275 0.485218 0.094 Uiso 0.70(4) 1 calc R U P B 1
N1_4 N 0.807(3) 0.582(3) 0.4936(12) 0.044(7) Uani 0.30(4) 1 d D U P B 2
C1_4 C 0.712(2) 0.474(3) 0.4940(9) 0.041(6) Uani 0.30(4) 1 d D U P B 2
C2_4 C 0.5917(19) 0.336(3) 0.4930(10) 0.046(7) Uani 0.30(4) 1 d D U P B 2
H2A_4 H 0.522761 0.334376 0.477656 0.069 Uiso 0.30(4) 1 calc R U P B 2
H2B_4 H 0.552152 0.309454 0.515623 0.069 Uiso 0.30(4) 1 calc R U P B 2
H2C_4 H 0.619545 0.270413 0.485181 0.069 Uiso 0.30(4) 1 calc R U P B 2
P1_2 P 0.426(2) 0.5205(19) 0.5817(5) 0.045(5) Uani 0.122(7) 1 d D U P A 2
F1_2 F 0.352(3) 0.545(3) 0.6125(7) 0.063(7) Uani 0.122(7) 1 d D U P A 2
F2_2 F 0.571(2) 0.629(3) 0.5976(8) 0.054(6) Uani 0.122(7) 1 d D U P A 2
F3_2 F 0.508(3) 0.502(3) 0.5520(7) 0.072(7) Uani 0.122(7) 1 d D U P A 2
F4_2 F 0.286(2) 0.422(2) 0.5625(8) 0.052(6) Uani 0.122(7) 1 d D U P A 2
F5_2 F 0.410(4) 0.385(3) 0.5997(8) 0.059(7) Uani 0.122(7) 1 d D U P A 2
F6_2 F 0.425(4) 0.646(3) 0.5630(8) 0.056(7) Uani 0.122(7) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N5 C34 1.369(5) . ?
N5 C36 1.385(5) . ?
N5 C37 1.412(5) . ?
N6 C37 1.333(5) . ?
N6 C41 1.353(5) . ?
N6 Fe1 1.997(3) . ?
N8 C51 1.150(5) . ?
N8 Fe1 1.972(3) . ?
C1 C6 1.380(8) . ?
C1 C2 1.392(8) . ?
C1 C7 1.510(6) . ?
F2 P1 1.598(3) . ?
F3 P1 1.594(3) . ?
F4 P1 1.589(3) . ?
F5 P1 1.607(3) . ?
F6 P1 1.596(3) . ?
N2 C10 1.370(4) . ?
N2 C12 1.392(5) . ?
N2 C13 1.409(5) . ?
N3 C13 1.344(4) . ?
N3 C17 1.357(5) . ?
N3 Fe1 1.986(3) . ?
N4 C34 1.360(5) . ?
N4 C35 1.398(5) . ?
N4 C25 1.448(5) . ?
C2 C3 1.394(6) . ?
C13 C14 1.393(5) . ?
C14 C15 1.389(5) . ?
C15 C16 1.410(5) . ?
C15 C19 1.525(5) . ?
C16 C17 1.374(5) . ?
C16 C18 1.514(5) . ?
C18 C20 1.561(6) . ?
C18 C22 1.579(6) . ?
C19 C21 1.542(6) . ?
C20 C21 1.541(7) . ?
C21 C22 1.572(6) . ?
C22 C23 1.529(7) . ?
C22 C24 1.530(6) . ?
C25 C30 1.399(5) . ?
C25 C26 1.402(6) . ?
C26 C27 1.392(6) . ?
C26 C31 1.508(6) . ?
C27 C28 1.376(8) . ?
C28 C29 1.390(8) . ?
C28 C32 1.517(6) . ?
C29 C30 1.388(6) . ?
C30 C33 1.513(7) . ?
C34 Fe1 1.921(4) . ?
C35 C36 1.342(6) . ?
C37 C38 1.400(5) . ?
C38 C39 1.375(6) . ?
C39 C40 1.406(6) . ?
C39 C42 1.519(5) . ?
C40 C41 1.387(5) . ?
C40 C43 1.496(5) . ?
C42 C45 1.533(6) . ?
C43 C44 1.562(6) . ?
C43 C46 1.568(5) . ?
C44 C45 1.556(7) . ?
C45 C46 1.568(6) . ?
C46 C47 1.526(6) . ?
C46 C48 1.543(6) . ?
C51 C52 1.453(6) . ?
C3 C4 1.406(6) . ?
C3 C8 1.495(8) . ?
C4 C5 1.398(6) . ?
C4 N1 1.446(5) . ?
C5 C6 1.390(6) . ?
C5 C9 1.503(7) . ?
C10 N1 1.357(5) . ?
C10 Fe1 1.901(3) . ?
C11 C12 1.340(6) . ?
C11 N1 1.400(5) . ?
Fe1 N1_4 1.89(3) . ?
Fe1 N1_3 2.011(10) . ?
P1 F1 1.589(3) . ?
P1_1 F1_1 1.575(4) . ?
P1_1 F6_1 1.587(4) . ?
P1_1 F3_1 1.589(4) . ?
P1_1 F2_1 1.599(4) . ?
P1_1 F4_1 1.606(4) . ?
P1_1 F5_1 1.609(4) . ?
N1_3 C1_3 1.138(8) . ?
C1_3 C2_3 1.457(8) . ?
N1_4 C1_4 1.137(13) . ?
C1_4 C2_4 1.465(12) . ?
P1_2 F3_2 1.578(18) . ?
P1_2 F1_2 1.581(18) . ?
P1_2 F2_2 1.594(18) . ?
P1_2 F4_2 1.594(18) . ?
P1_2 F5_2 1.602(18) . ?
P1_2 F6_2 1.602(18) . ?

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
C34 N5 C36 112.6(3) . . ?
C34 N5 C37 116.5(3) . . ?
C36 N5 C37 130.8(3) . . ?
C37 N6 C41 117.7(3) . . ?
C37 N6 Fe1 115.1(2) . . ?
C41 N6 Fe1 126.5(2) . . ?
C51 N8 Fe1 156.9(3) . . ?
C6 C1 C2 118.5(4) . . ?
C6 C1 C7 121.4(6) . . ?
C2 C1 C7 120.0(6) . . ?
C10 N2 C12 111.5(3) . . ?
C10 N2 C13 117.0(3) . . ?
C12 N2 C13 130.7(3) . . ?
C13 N3 C17 117.0(3) . . ?
C13 N3 Fe1 115.4(2) . . ?
C17 N3 Fe1 127.3(2) . . ?
C34 N4 C35 111.1(3) . . ?
C34 N4 C25 126.8(3) . . ?
C35 N4 C25 122.1(3) . . ?
C1 C2 C3 122.6(5) . . ?
N3 C13 C14 124.3(3) . . ?
N3 C13 N2 111.8(3) . . ?
C14 C13 N2 123.8(3) . . ?
C15 C14 C13 117.7(3) . . ?
C14 C15 C16 118.9(3) . . ?
C14 C15 C19 122.6(3) . . ?
C16 C15 C19 118.4(3) . . ?
C17 C16 C15 119.0(3) . . ?
C17 C16 C18 124.1(3) . . ?
C15 C16 C18 116.9(3) . . ?
N3 C17 C16 123.0(3) . . ?
C16 C18 C20 106.5(3) . . ?
C16 C18 C22 109.3(3) . . ?
C20 C18 C22 87.2(3) . . ?
C15 C19 C21 109.8(3) . . ?
C21 C20 C18 86.4(3) . . ?
C20 C21 C19 109.1(3) . . ?
C20 C21 C22 88.1(3) . . ?
C19 C21 C22 111.8(3) . . ?
C23 C22 C24 108.4(4) . . ?
C23 C22 C21 119.2(4) . . ?
C24 C22 C21 112.5(4) . . ?
C23 C22 C18 119.0(3) . . ?
C24 C22 C18 111.3(4) . . ?
C21 C22 C18 84.8(3) . . ?
C30 C25 C26 122.4(4) . . ?
C30 C25 N4 119.1(4) . . ?
C26 C25 N4 118.5(3) . . ?
C27 C26 C25 116.7(4) . . ?
C27 C26 C31 121.9(4) . . ?
C25 C26 C31 121.3(4) . . ?
C28 C27 C26 122.8(5) . . ?
C27 C28 C29 118.6(4) . . ?
C27 C28 C32 121.3(5) . . ?
C29 C28 C32 120.0(5) . . ?
C30 C29 C28 121.7(4) . . ?
C29 C30 C25 117.7(4) . . ?
C29 C30 C33 121.1(4) . . ?
C25 C30 C33 121.2(4) . . ?
N4 C34 N5 103.1(3) . . ?
N4 C34 Fe1 142.6(3) . . ?
N5 C34 Fe1 114.3(3) . . ?
C36 C35 N4 107.6(4) . . ?
C35 C36 N5 105.6(4) . . ?
N6 C37 C38 124.3(3) . . ?
N6 C37 N5 112.9(3) . . ?
C38 C37 N5 122.8(4) . . ?
C39 C38 C37 117.7(4) . . ?
C38 C39 C40 119.0(3) . . ?
C38 C39 C42 122.5(4) . . ?
C40 C39 C42 118.4(4) . . ?
C41 C40 C39 119.2(3) . . ?
C41 C40 C43 123.8(4) . . ?
C39 C40 C43 117.0(3) . . ?
N6 C41 C40 122.1(3) . . ?
C39 C42 C45 110.6(4) . . ?
C40 C43 C44 106.8(4) . . ?
C40 C43 C46 109.3(3) . . ?
C44 C43 C46 86.7(3) . . ?
C45 C44 C43 86.8(3) . . ?
C42 C45 C44 108.7(4) . . ?
C42 C45 C46 110.8(3) . . ?
C44 C45 C46 86.9(3) . . ?
C47 C46 C48 108.1(4) . . ?
C47 C46 C43 119.1(3) . . ?
C48 C46 C43 111.5(4) . . ?
C47 C46 C45 118.6(4) . . ?
C48 C46 C45 112.2(4) . . ?
C43 C46 C45 86.1(3) . . ?
N8 C51 C52 176.6(5) . . ?
C2 C3 C4 116.7(5) . . ?
C2 C3 C8 121.2(5) . . ?
C4 C3 C8 122.1(4) . . ?
C5 C4 C3 122.3(4) . . ?
C5 C4 N1 119.4(4) . . ?
C3 C4 N1 118.2(4) . . ?
C6 C5 C4 118.0(5) . . ?
C6 C5 C9 120.4(4) . . ?
C4 C5 C9 121.6(4) . . ?
C1 C6 C5 121.9(5) . . ?
N1 C10 N2 104.0(3) . . ?
N1 C10 Fe1 141.5(3) . . ?
N2 C10 Fe1 114.3(3) . . ?
C12 C11 N1 107.5(4) . . ?
C11 C12 N2 106.2(3) . . ?
N1_4 Fe1 C10 94.2(14) . . ?
N1_4 Fe1 C34 174.0(13) . . ?
C10 Fe1 C34 91.46(15) . . ?
N1_4 Fe1 N8 80.1(14) . . ?
C10 Fe1 N8 173.83(16) . . ?
C34 Fe1 N8 94.33(15) . . ?
N1_4 Fe1 N3 84.6(13) . . ?
C10 Fe1 N3 81.28(14) . . ?
C34 Fe1 N3 98.24(14) . . ?
N8 Fe1 N3 95.78(13) . . ?
N1_4 Fe1 N6 96.2(13) . . ?
C10 Fe1 N6 99.51(14) . . ?
C34 Fe1 N6 80.89(14) . . ?
N8 Fe1 N6 83.52(13) . . ?
N3 Fe1 N6 178.83(14) . . ?
C10 Fe1 N1_3 89.0(4) . . ?
C34 Fe1 N1_3 175.6(5) . . ?
N8 Fe1 N1_3 85.4(4) . . ?
N3 Fe1 N1_3 86.2(5) . . ?
N6 Fe1 N1_3 94.7(5) . . ?
C10 N1 C11 110.7(3) . . ?
C10 N1 C4 126.4(3) . . ?
C11 N1 C4 122.7(3) . . ?
F1 P1 F4 91.9(2) . . ?
F1 P1 F3 91.16(19) . . ?
F4 P1 F3 92.5(2) . . ?
F1 P1 F6 179.1(2) . . ?
F4 P1 F6 88.5(2) . . ?
F3 P1 F6 89.62(19) . . ?
F1 P1 F2 89.1(2) . . ?
F4 P1 F2 177.7(2) . . ?
F3 P1 F2 89.5(2) . . ?
F6 P1 F2 90.5(2) . . ?
F1 P1 F5 89.97(19) . . ?
F4 P1 F5 89.58(17) . . ?
F3 P1 F5 177.6(2) . . ?
F6 P1 F5 89.2(2) . . ?
F2 P1 F5 88.35(18) . . ?
F1_1 P1_1 F6_1 88.8(3) . . ?
F1_1 P1_1 F3_1 178.2(3) . . ?
F6_1 P1_1 F3_1 89.6(2) . . ?
F1_1 P1_1 F2_1 92.3(3) . . ?
F6_1 P1_1 F2_1 91.0(3) . . ?
F3_1 P1_1 F2_1 88.4(3) . . ?
F1_1 P1_1 F4_1 88.3(3) . . ?
F6_1 P1_1 F4_1 91.2(3) . . ?
F3_1 P1_1 F4_1 91.0(3) . . ?
F2_1 P1_1 F4_1 177.7(3) . . ?
F1_1 P1_1 F5_1 92.1(3) . . ?
F6_1 P1_1 F5_1 178.9(3) . . ?
F3_1 P1_1 F5_1 89.5(2) . . ?
F2_1 P1_1 F5_1 89.6(2) . . ?
F4_1 P1_1 F5_1 88.1(2) . . ?
C1_3 N1_3 Fe1 171.5(13) . . ?
N1_3 C1_3 C2_3 176.1(12) . . ?
C1_4 N1_4 Fe1 164(3) . . ?
N1_4 C1_4 C2_4 178(3) . . ?
F3_2 P1_2 F1_2 176.7(19) . . ?
F3_2 P1_2 F2_2 87.6(16) . . ?
F1_2 P1_2 F2_2 89.1(15) . . ?
F3_2 P1_2 F4_2 89.3(16) . . ?
F1_2 P1_2 F4_2 94.0(16) . . ?
F2_2 P1_2 F4_2 174(2) . . ?
F3_2 P1_2 F5_2 90.2(15) . . ?
F1_2 P1_2 F5_2 90.1(15) . . ?
F2_2 P1_2 F5_2 98(2) . . ?
F4_2 P1_2 F5_2 87.4(19) . . ?
F3_2 P1_2 F6_2 91.9(15) . . ?
F1_2 P1_2 F6_2 88.1(15) . . ?
F2_2 P1_2 F6_2 88.2(19) . . ?
F4_2 P1_2 F6_2 86.8(17) . . ?
F5_2 P1_2 F6_2 174(2) . . ?

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
C6 C1 C2 C3 0.1(7) . . . . ?
C7 C1 C2 C3 176.5(5) . . . . ?
C17 N3 C13 C14 -3.9(6) . . . . ?
Fe1 N3 C13 C14 -178.2(3) . . . . ?
C17 N3 C13 N2 173.1(3) . . . . ?
Fe1 N3 C13 N2 -1.2(4) . . . . ?
C10 N2 C13 N3 -1.9(5) . . . . ?
C12 N2 C13 N3 -171.1(4) . . . . ?
C10 N2 C13 C14 175.2(4) . . . . ?
C12 N2 C13 C14 5.9(7) . . . . ?
N3 C13 C14 C15 3.0(6) . . . . ?
N2 C13 C14 C15 -173.7(4) . . . . ?
C13 C14 C15 C16 0.2(6) . . . . ?
C13 C14 C15 C19 176.8(4) . . . . ?
C14 C15 C16 C17 -2.2(6) . . . . ?
C19 C15 C16 C17 -178.9(4) . . . . ?
C14 C15 C16 C18 176.7(4) . . . . ?
C19 C15 C16 C18 -0.1(6) . . . . ?
C13 N3 C17 C16 1.7(6) . . . . ?
Fe1 N3 C17 C16 175.2(3) . . . . ?
C15 C16 C17 N3 1.2(6) . . . . ?
C18 C16 C17 N3 -177.5(4) . . . . ?
C17 C16 C18 C20 -135.1(4) . . . . ?
C15 C16 C18 C20 46.1(5) . . . . ?
C17 C16 C18 C22 132.1(4) . . . . ?
C15 C16 C18 C22 -46.7(5) . . . . ?
C14 C15 C19 C21 -176.5(4) . . . . ?
C16 C15 C19 C21 0.0(5) . . . . ?
C16 C18 C20 C21 -81.9(4) . . . . ?
C22 C18 C20 C21 27.4(3) . . . . ?
C18 C20 C21 C19 85.0(4) . . . . ?
C18 C20 C21 C22 -27.5(3) . . . . ?
C15 C19 C21 C20 -47.8(5) . . . . ?
C15 C19 C21 C22 48.1(5) . . . . ?
C20 C21 C22 C23 147.7(4) . . . . ?
C19 C21 C22 C23 37.8(5) . . . . ?
C20 C21 C22 C24 -83.7(4) . . . . ?
C19 C21 C22 C24 166.4(4) . . . . ?
C20 C21 C22 C18 27.2(3) . . . . ?
C19 C21 C22 C18 -82.6(4) . . . . ?
C16 C18 C22 C23 -41.1(5) . . . . ?
C20 C18 C22 C23 -147.5(4) . . . . ?
C16 C18 C22 C24 -168.2(4) . . . . ?
C20 C18 C22 C24 85.3(4) . . . . ?
C16 C18 C22 C21 79.6(3) . . . . ?
C20 C18 C22 C21 -26.9(3) . . . . ?
C34 N4 C25 C30 97.8(5) . . . . ?
C35 N4 C25 C30 -80.0(5) . . . . ?
C34 N4 C25 C26 -85.1(5) . . . . ?
C35 N4 C25 C26 97.1(5) . . . . ?
C30 C25 C26 C27 -0.7(6) . . . . ?
N4 C25 C26 C27 -177.7(4) . . . . ?
C30 C25 C26 C31 177.3(4) . . . . ?
N4 C25 C26 C31 0.3(6) . . . . ?
C25 C26 C27 C28 -0.4(7) . . . . ?
C31 C26 C27 C28 -178.4(5) . . . . ?
C26 C27 C28 C29 0.8(7) . . . . ?
C26 C27 C28 C32 179.6(5) . . . . ?
C27 C28 C29 C30 0.0(7) . . . . ?
C32 C28 C29 C30 -178.8(4) . . . . ?
C28 C29 C30 C25 -1.1(6) . . . . ?
C28 C29 C30 C33 178.1(4) . . . . ?
C26 C25 C30 C29 1.4(6) . . . . ?
N4 C25 C30 C29 178.4(4) . . . . ?
C26 C25 C30 C33 -177.8(4) . . . . ?
N4 C25 C30 C33 -0.8(6) . . . . ?
C35 N4 C34 N5 0.5(4) . . . . ?
C25 N4 C34 N5 -177.5(3) . . . . ?
C35 N4 C34 Fe1 -179.2(4) . . . . ?
C25 N4 C34 Fe1 2.7(7) . . . . ?
C36 N5 C34 N4 -0.9(4) . . . . ?
C37 N5 C34 N4 179.2(3) . . . . ?
C36 N5 C34 Fe1 178.9(3) . . . . ?
C37 N5 C34 Fe1 -0.9(4) . . . . ?
C34 N4 C35 C36 0.0(5) . . . . ?
C25 N4 C35 C36 178.1(4) . . . . ?
N4 C35 C36 N5 -0.6(5) . . . . ?
C34 N5 C36 C35 1.0(5) . . . . ?
C37 N5 C36 C35 -179.2(4) . . . . ?
C41 N6 C37 C38 -0.7(6) . . . . ?
Fe1 N6 C37 C38 -171.9(3) . . . . ?
C41 N6 C37 N5 176.1(3) . . . . ?
Fe1 N6 C37 N5 4.9(4) . . . . ?
C34 N5 C37 N6 -2.7(5) . . . . ?
C36 N5 C37 N6 177.5(4) . . . . ?
C34 N5 C37 C38 174.2(4) . . . . ?
C36 N5 C37 C38 -5.6(6) . . . . ?
N6 C37 C38 C39 1.5(6) . . . . ?
N5 C37 C38 C39 -175.0(4) . . . . ?
C37 C38 C39 C40 -0.5(6) . . . . ?
C37 C38 C39 C42 176.2(4) . . . . ?
C38 C39 C40 C41 -1.1(6) . . . . ?
C42 C39 C40 C41 -178.0(4) . . . . ?
C38 C39 C40 C43 177.5(4) . . . . ?
C42 C39 C40 C43 0.6(5) . . . . ?
C37 N6 C41 C40 -1.0(5) . . . . ?
Fe1 N6 C41 C40 169.0(3) . . . . ?
C39 C40 C41 N6 2.0(6) . . . . ?
C43 C40 C41 N6 -176.5(3) . . . . ?
C38 C39 C42 C45 -177.5(4) . . . . ?
C40 C39 C42 C45 -0.8(5) . . . . ?
C41 C40 C43 C44 -135.4(4) . . . . ?
C39 C40 C43 C44 46.1(5) . . . . ?
C41 C40 C43 C46 132.1(4) . . . . ?
C39 C40 C43 C46 -46.4(5) . . . . ?
C40 C43 C44 C45 -81.9(4) . . . . ?
C46 C43 C44 C45 27.3(3) . . . . ?
C39 C42 C45 C44 -46.5(5) . . . . ?
C39 C42 C45 C46 47.4(5) . . . . ?
C43 C44 C45 C42 83.6(4) . . . . ?
C43 C44 C45 C46 -27.3(3) . . . . ?
C40 C43 C46 C47 -41.2(5) . . . . ?
C44 C43 C46 C47 -147.9(4) . . . . ?
C40 C43 C46 C48 -168.0(4) . . . . ?
C44 C43 C46 C48 85.3(4) . . . . ?
C40 C43 C46 C45 79.6(3) . . . . ?
C44 C43 C46 C45 -27.1(3) . . . . ?
C42 C45 C46 C47 39.6(5) . . . . ?
C44 C45 C46 C47 148.4(4) . . . . ?
C42 C45 C46 C48 166.7(4) . . . . ?
C44 C45 C46 C48 -84.5(4) . . . . ?
C42 C45 C46 C43 -81.6(4) . . . . ?
C44 C45 C46 C43 27.2(3) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C1 C2 C3 C8 -177.3(5) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C8 C3 C4 C5 176.8(5) . . . . ?
C2 C3 C4 N1 -176.7(4) . . . . ?
C8 C3 C4 N1 0.5(6) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
N1 C4 C5 C6 177.1(4) . . . . ?
C3 C4 C5 C9 -178.5(4) . . . . ?
N1 C4 C5 C9 -2.1(6) . . . . ?
C2 C1 C6 C5 0.4(7) . . . . ?
C7 C1 C6 C5 -176.0(5) . . . . ?
C4 C5 C6 C1 -0.8(6) . . . . ?
C9 C5 C6 C1 178.4(4) . . . . ?
C12 N2 C10 N1 -1.4(4) . . . . ?
C13 N2 C10 N1 -172.7(3) . . . . ?
C12 N2 C10 Fe1 175.4(3) . . . . ?
C13 N2 C10 Fe1 4.1(4) . . . . ?
N1 C11 C12 N2 -0.2(5) . . . . ?
C10 N2 C12 C11 1.0(5) . . . . ?
C13 N2 C12 C11 170.8(4) . . . . ?
N2 C10 N1 C11 1.3(4) . . . . ?
Fe1 C10 N1 C11 -174.1(4) . . . . ?
N2 C10 N1 C4 176.8(4) . . . . ?
Fe1 C10 N1 C4 1.4(7) . . . . ?
C12 C11 N1 C10 -0.7(5) . . . . ?
C12 C11 N1 C4 -176.4(4) . . . . ?
C5 C4 N1 C10 91.0(5) . . . . ?
C3 C4 N1 C10 -92.5(5) . . . . ?
C5 C4 N1 C11 -94.0(5) . . . . ?
C3 C4 N1 C11 82.4(5) . . . . ?
C10 Fe1 N1_4 C1_4 105(11) . . . . ?
N8 Fe1 N1_4 C1_4 -73(11) . . . . ?
N3 Fe1 N1_4 C1_4 24(11) . . . . ?
N6 Fe1 N1_4 C1_4 -155(11) . . . . ?

_refine_diff_density_max         0.808
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.079




# start Validation Reply Form
_vrf_PLAT987_MVN021K             
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: Although the Flack parameter determined by Parsons' method is
slightly above zero 0.019(5), the classical Flack parameter equals to zero
within 3sigma: 0.037(16). An attempt to do a twin refinement yielded the
BASF parameter equal to zero within 3sigma too.
;
_vrf_PLAT094_MVN021K             
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.28 Report
RESPONSE: The alert is likely due to some additional disorder within the
disordered species.
;
_vrf_PLAT213_MVN021K             
;
PROBLEM: Atom N1_4            has ADP max/min Ratio .....        3.1 prolat
RESPONSE: Disordered acetonitrile ligand.
;
_vrf_PLAT220_MVN021K             
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.3 Ratio
RESPONSE: Due to disordered acetonitrile ligand.
;
_vrf_PLAT250_MVN021K             
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.1 Note
RESPONSE: Due to disorder.
;
_vrf_PLAT341_MVN021K             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00689 Ang.
RESPONSE: Due to disorder.
;
_vrf_PLAT910_MVN021K             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          6 Note
RESPONSE: A few reflections could not be collected using the selected
measurement strategy and the instrument.
;
_vrf_PLAT911_MVN021K             
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          3 Report
RESPONSE: A few reflections could not be collected using the selected
measurement strategy and the instrument.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_iND092
_database_code_depnum_ccdc_archive 'CCDC 2346496'
loop_
_audit_author_name
_audit_author_address
'Sergei Ivlev'
;Philipps University of Marburg
Germany
;
_audit_update_record             
;
2024-04-08 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C50 H44 F6 Fe N10, 2(F6 P), 3(C H2 Cl2)'
_chemical_formula_sum            'C53 H50 Cl6 F18 Fe N10 P2'
_chemical_formula_weight         1499.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2526(5)
_cell_length_b                   13.4256(4)
_cell_length_c                   20.2744(8)
_cell_angle_alpha                84.7870(10)
_cell_angle_beta                 80.5560(10)
_cell_angle_gamma                76.5040(10)
_cell_volume                     3194.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9291
_cell_measurement_theta_min      2.5004
_cell_measurement_theta_max      29.5532

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.532
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    0.635
_shelx_estimated_absorpt_T_min   0.729
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8075
_exptl_absorpt_correction_T_max  0.9469
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector                 'PHOTON III C14'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_radiation_collimation    '0.8 mm diameter'

_diffrn_reflns_number            125711
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.040
_diffrn_reflns_theta_max         29.670
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17919
_reflns_number_gt                15747
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX4 v2021.4-0 (Bruker AXS, 2021)'
_computing_cell_refinement       'APEX3 v2021.4-0 (Bruker AXS, 2021)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond v4.6.6 (Brandenburg, 2021)'
_computing_publication_material  'XCIF v2014/2 (Bruker AXS, 2014)'
_refine_special_details          
; Many parts of the structure are disordered. The pronouncedly disordered
parts (PF6- anions, CF3 groups, CH2Cl2 solvent molecules) were refined using a
split model whereas the parts with only mild disorder (phenyl rings,
mesitylene rings) refined non-disordered.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0632P)²+4.2578P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17919
_refine_ls_number_parameters     1016
_refine_ls_number_restraints     883
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1539
_refine_ls_wR_factor_gt          0.1488
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.246
_refine_ls_shift/su_max          0.399
_refine_ls_shift/su_mean         0.004

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 0.29882(2) 0.26462(2) 0.33125(2) 0.01918(7) Uani 1 1 d . . . . .
F1A F 0.5758(9) -0.1441(8) 0.4529(6) 0.068(2) Uani 0.57(3) 1 d D U P A 1
F2A F 0.7064(7) -0.1182(10) 0.3760(5) 0.072(2) Uani 0.57(3) 1 d D U P A 1
F3A F 0.6308(11) -0.0072(6) 0.4487(7) 0.078(3) Uani 0.57(3) 1 d D U P A 1
F1B F 0.5614(12) -0.1145(14) 0.4632(7) 0.078(3) Uani 0.43(3) 1 d D U P A 2
F2B F 0.6901(12) -0.1475(10) 0.3814(7) 0.073(3) Uani 0.43(3) 1 d D U P A 2
F3B F 0.6609(12) -0.0047(8) 0.4232(9) 0.066(3) Uani 0.43(3) 1 d D U P A 2
N2 N 0.28938(14) 0.12019(13) 0.24574(8) 0.0209(3) Uani 1 1 d . . . . .
N3 N 0.25587(15) 0.08296(14) 0.19544(9) 0.0246(3) Uani 1 1 d . . . . .
N4 N 0.17550(15) 0.16141(14) 0.17873(9) 0.0244(3) Uani 1 1 d . . . . .
N5 N 0.21027(14) 0.40848(13) 0.32466(9) 0.0238(3) Uani 1 1 d . . . . .
N6 N 0.35634(15) 0.41716(13) 0.24177(9) 0.0239(3) Uani 1 1 d . . . . .
N7 N 0.41749(16) 0.45851(14) 0.18993(10) 0.0281(4) Uani 1 1 d . . . . .
N8 N 0.50418(16) 0.38025(14) 0.17549(9) 0.0263(4) Uani 1 1 d . . . . .
N9 N 0.19026(16) 0.21675(13) 0.40261(9) 0.0255(3) Uani 1 1 d . . . . .
N10 N 0.37085(16) 0.30442(13) 0.40130(9) 0.0260(4) Uani 1 1 d . . . . .
C1 C 0.6093(2) -0.0734(2) 0.40938(15) 0.0439(6) Uani 1 1 d D U . . .
F7 F 0.18073(15) -0.10290(16) 0.29093(10) 0.0622(6) Uani 1 1 d . . . . .
F8A F 0.0765(7) 0.0692(3) 0.3088(3) 0.0593(19) Uani 0.487(11) 1 d D U P B 1
F9A F 0.0189(7) -0.0422(7) 0.2544(2) 0.0676(19) Uani 0.487(11) 1 d D U P B 1
F10A F 0.0361(7) -0.1555(4) 0.3435(3) 0.0560(17) Uani 0.487(11) 1 d D U P B 1
F11A F 0.0942(5) -0.0434(5) 0.3971(2) 0.0436(12) Uani 0.487(11) 1 d D U P B 1
F8B F 0.1258(6) 0.0436(6) 0.3275(3) 0.0539(16) Uani 0.513(11) 1 d D U P B 2
F9B F 0.0329(5) 0.0010(5) 0.2516(2) 0.0451(12) Uani 0.513(11) 1 d D U P B 2
F10B F -0.0024(5) -0.1334(4) 0.3185(4) 0.0649(18) Uani 0.513(11) 1 d D U P B 2
F11B F 0.0917(5) -0.0916(8) 0.3946(2) 0.069(2) Uani 0.513(11) 1 d D U P B 2
F12 F -0.06180(16) 0.01461(16) 0.35805(9) 0.0574(5) Uani 1 1 d . . . . .
C2 C 0.46674(18) 0.07507(16) 0.36965(11) 0.0249(4) Uani 1 1 d . . . . .
H2 H 0.481354 0.113062 0.403258 0.030 Uiso 1 1 calc R U . . .
C12 C 0.0062(5) 0.1330(3) 0.0213(2) 0.0824(15) Uani 1 1 d . . . . .
H12 H -0.032193 0.126828 -0.014709 0.099 Uiso 1 1 calc R U . . .
C13 C -0.0522(3) 0.1442(2) 0.0842(2) 0.0617(10) Uani 1 1 d . . . . .
H13 H -0.131148 0.145541 0.091841 0.074 Uiso 1 1 calc R U . . .
C14 C 0.0024(2) 0.1536(2) 0.13759(16) 0.0414(6) Uani 1 1 d . . . . .
H14 H -0.038019 0.161205 0.181686 0.050 Uiso 1 1 calc R U . . .
C15 C 0.07772(17) 0.34252(16) 0.20501(12) 0.0270(4) Uani 1 1 d . . . . .
C16 C 0.10566(19) 0.4106(2) 0.15209(14) 0.0361(5) Uani 1 1 d . . . . .
C17 C 0.0306(2) 0.5042(2) 0.14392(18) 0.0540(9) Uani 1 1 d . . . . .
H17 H 0.049115 0.550620 0.107891 0.065 Uiso 1 1 calc R U . . .
P2 P 0.53939(6) 0.58193(6) 0.31864(4) 0.04300(17) Uani 1 1 d D U . . .
F13 F 0.44564(18) 0.6442(2) 0.27426(13) 0.0778(7) Uani 1 1 d . . . . .
F14 F 0.6346(2) 0.52116(18) 0.36012(12) 0.0741(6) Uani 1 1 d . . . . .
F15A F 0.4601(5) 0.5546(5) 0.3879(3) 0.0799(19) Uani 0.425(5) 1 d D U P C 1
F16A F 0.5433(6) 0.4661(3) 0.2988(3) 0.080(2) Uani 0.425(5) 1 d D U P C 1
F17A F 0.6311(5) 0.5914(6) 0.2590(3) 0.101(3) Uani 0.425(5) 1 d D U P C 1
F18A F 0.5432(7) 0.6808(4) 0.3488(3) 0.087(2) Uani 0.425(5) 1 d D U P C 1
F15B F 0.4510(4) 0.5202(4) 0.3413(3) 0.094(2) Uani 0.575(5) 1 d D U P C 2
F16B F 0.5928(3) 0.5166(3) 0.2547(2) 0.0735(15) Uani 0.575(5) 1 d D U P C 2
F17B F 0.6229(4) 0.6606(3) 0.2858(3) 0.0770(14) Uani 0.575(5) 1 d D U P C 2
F18B F 0.4866(4) 0.6675(4) 0.3715(2) 0.0736(15) Uani 0.575(5) 1 d D U P C 2
Cl1 Cl 0.13087(7) -0.23736(6) 0.13941(4) 0.05073(18) Uani 1 1 d . . . . .
Cl2A Cl 0.2932(2) -0.13334(15) 0.05885(18) 0.0799(8) Uani 0.793(10) 1 d D . P D
1
Cl2B Cl 0.2469(12) -0.1154(8) 0.0402(3) 0.080(3) Uani 0.207(10) 1 d D . P D 2
C51 C 0.1845(3) -0.1251(3) 0.12600(16) 0.0546(8) Uani 1 1 d D . . . .
H51A H 0.122315 -0.065723 0.117501 0.066 Uiso 0.793(10) 1 calc R U P D 1
H51B H 0.213010 -0.113262 0.166897 0.066 Uiso 0.793(10) 1 calc R U P D 1
H51C H 0.242133 -0.128207 0.155540 0.066 Uiso 0.207(10) 1 calc R U P D 2
H51D H 0.122353 -0.064263 0.136487 0.066 Uiso 0.207(10) 1 calc R U P D 2
C18 C -0.0706(3) 0.5320(3) 0.1867(2) 0.0648(11) Uani 1 1 d . . . . .
C19 C -0.0965(2) 0.4636(2) 0.23850(19) 0.0523(8) Uani 1 1 d . . . . .
H19 H -0.166186 0.481473 0.267799 0.063 Uiso 1 1 calc R U . . .
C20 C -0.02398(18) 0.36940(19) 0.24914(14) 0.0337(5) Uani 1 1 d . . . . .
C21 C 0.2151(2) 0.3852(2) 0.10458(15) 0.0460(7) Uani 1 1 d . . . . .
H21A H 0.206404 0.342526 0.069925 0.069 Uiso 1 1 calc R U . . .
H21B H 0.275925 0.347883 0.129306 0.069 Uiso 1 1 calc R U . . .
H21C H 0.234333 0.448829 0.083558 0.069 Uiso 1 1 calc R U . . .
C22 C -0.1493(4) 0.6346(4) 0.1760(3) 0.118(3) Uani 1 1 d . . . . .
H22A H -0.108744 0.689310 0.176477 0.177 Uiso 1 1 calc R U . . .
H22B H -0.214421 0.643271 0.211844 0.177 Uiso 1 1 calc R U . . .
H22C H -0.175998 0.637920 0.132663 0.177 Uiso 1 1 calc R U . . .
C23 C -0.0547(2) 0.2990(2) 0.30729(14) 0.0398(6) Uani 1 1 d . . . . .
H23A H -0.071295 0.238577 0.290842 0.060 Uiso 1 1 calc R U . . .
H23B H -0.121763 0.335029 0.336204 0.060 Uiso 1 1 calc R U . . .
H23C H 0.008896 0.277495 0.332900 0.060 Uiso 1 1 calc R U . . .
C24 C -0.0488(3) 0.5957(2) 0.3982(2) 0.0651(11) Uani 1 1 d D U . . .
C25 C 0.11325(19) 0.45081(17) 0.36299(13) 0.0321(5) Uani 1 1 d . . . . .
H25 H 0.079562 0.409237 0.397041 0.038 Uiso 1 1 calc R U . . .
C26 C 0.0609(2) 0.55317(19) 0.35438(16) 0.0408(6) Uani 1 1 d . . . . .
C27 C 0.1092(2) 0.61609(18) 0.30609(16) 0.0424(6) Uani 1 1 d . . . . .
H27 H 0.074030 0.686636 0.300226 0.051 Uiso 1 1 calc R U . . .
C28 C 0.2097(2) 0.57394(18) 0.26656(14) 0.0353(5) Uani 1 1 d . . . . .
H28 H 0.246019 0.614411 0.233002 0.042 Uiso 1 1 calc R U . . .
C29 C 0.25504(17) 0.47114(16) 0.27774(11) 0.0256(4) Uani 1 1 d . . . . .
C30 C 0.39865(16) 0.31670(15) 0.26091(10) 0.0208(4) Uani 1 1 d . . . . .
C31 C 0.49825(17) 0.29281(15) 0.21569(10) 0.0221(4) Uani 1 1 d . . . . .
C32 C 0.5951(2) 0.39133(18) 0.12237(13) 0.0371(6) Uani 1 1 d . . . . .
C33 C 0.5747(4) 0.3976(3) 0.05738(15) 0.0630(10) Uani 1 1 d . . . . .
H33 H 0.500716 0.401459 0.047264 0.076 Uiso 1 1 calc R U . . .
C34 C 0.6668(5) 0.3980(3) 0.00665(19) 0.0872(18) Uani 1 1 d . . . . .
H34 H 0.656283 0.401123 -0.038940 0.105 Uiso 1 1 calc R U . . .
C35 C 0.7720(4) 0.3940(2) 0.0224(2) 0.0901(19) Uani 1 1 d . . . . .
H35 H 0.834248 0.393084 -0.012464 0.108 Uiso 1 1 calc R U . . .
C36 C 0.7892(3) 0.3913(3) 0.0876(2) 0.0750(14) Uani 1 1 d . . . . .
H36 H 0.862631 0.390468 0.097482 0.090 Uiso 1 1 calc R U . . .
C37 C 0.7001(2) 0.3899(2) 0.13940(17) 0.0476(7) Uani 1 1 d . . . . .
H37 H 0.710945 0.387916 0.184879 0.057 Uiso 1 1 calc R U . . .
C38 C 0.58482(16) 0.19604(16) 0.20712(11) 0.0230(4) Uani 1 1 d . . . . .
C39 C 0.58602(18) 0.13343(17) 0.15522(11) 0.0265(4) Uani 1 1 d . . . . .
C40 C 0.6671(2) 0.0419(2) 0.14970(14) 0.0387(6) Uani 1 1 d . . . . .
H40 H 0.669317 -0.000979 0.114475 0.046 Uiso 1 1 calc R U . . .
C41 C 0.7451(2) 0.0111(2) 0.19428(16) 0.0480(7) Uani 1 1 d . . . . .
C42 C 0.7420(2) 0.0740(2) 0.24550(14) 0.0398(6) Uani 1 1 d . . . . .
H42 H 0.794950 0.053402 0.276198 0.048 Uiso 1 1 calc R U . . .
C43 C 0.66320(17) 0.16632(18) 0.25277(12) 0.0285(4) Uani 1 1 d . . . . .
C44 C 0.5018(2) 0.16085(19) 0.10658(12) 0.0308(4) Uani 1 1 d . . . . .
H44A H 0.532685 0.199349 0.067375 0.046 Uiso 1 1 calc R U . . .
H44B H 0.430804 0.203074 0.128263 0.046 Uiso 1 1 calc R U . . .
H44C H 0.486944 0.097983 0.092425 0.046 Uiso 1 1 calc R U . . .
C45 C 0.8304(4) -0.0894(3) 0.1874(3) 0.0906(17) Uani 1 1 d . . . . .
H45A H 0.795495 -0.140389 0.172464 0.136 Uiso 1 1 calc R U . . .
H45B H 0.855438 -0.112982 0.230747 0.136 Uiso 1 1 calc R U . . .
H45C H 0.895884 -0.080246 0.154399 0.136 Uiso 1 1 calc R U . . .
C46 C 0.6624(2) 0.2323(2) 0.30924(13) 0.0349(5) Uani 1 1 d . . . . .
H46A H 0.685576 0.295536 0.290888 0.052 Uiso 1 1 calc R U . . .
H46B H 0.715391 0.194828 0.339035 0.052 Uiso 1 1 calc R U . . .
H46C H 0.585742 0.249408 0.334512 0.052 Uiso 1 1 calc R U . . .
C47 C 0.1383(2) 0.17477(17) 0.44233(12) 0.0313(5) Uani 1 1 d . . . . .
C48 C 0.0718(3) 0.1206(2) 0.49301(16) 0.0542(8) Uani 1 1 d . . . . .
H48A H 0.001783 0.116578 0.476981 0.081 Uiso 1 1 calc R U . . .
H48B H 0.052790 0.157534 0.534352 0.081 Uiso 1 1 calc R U . . .
H48C H 0.115983 0.051151 0.501850 0.081 Uiso 1 1 calc R U . . .
C49 C 0.4056(2) 0.33861(18) 0.43985(13) 0.0372(5) Uani 1 1 d . . . . .
C50 C 0.4513(4) 0.3830(3) 0.4893(2) 0.0757(13) Uani 1 1 d . . . . .
H50A H 0.522809 0.400949 0.468829 0.113 Uiso 1 1 calc R U . . .
H50B H 0.464954 0.332989 0.527080 0.113 Uiso 1 1 calc R U . . .
H50C H 0.396732 0.444808 0.505372 0.113 Uiso 1 1 calc R U . . .
P1 P 0.05991(5) -0.04453(4) 0.32470(3) 0.02780(12) Uani 1 1 d D U . . .
F4A F -0.1065(3) 0.5253(2) 0.4182(3) 0.0952(19) Uani 0.748(6) 1 d D U P E 1
F5A F -0.0355(3) 0.6467(4) 0.4443(2) 0.0962(16) Uani 0.748(6) 1 d D U P E 1
F6A F -0.1186(3) 0.6638(3) 0.3609(2) 0.0929(14) Uani 0.748(6) 1 d D U P E 1
F4B F -0.0461(7) 0.5506(7) 0.4661(4) 0.069(3) Uani 0.252(6) 1 d D U P E 2
F5B F -0.0674(11) 0.6912(6) 0.4112(8) 0.104(4) Uani 0.252(6) 1 d D U P E 2
F6B F -0.1365(7) 0.5730(12) 0.3861(7) 0.094(4) Uani 0.252(6) 1 d D U P E 2
N1 N 0.39046(14) 0.12141(13) 0.32926(8) 0.0205(3) Uani 1 1 d . . . . .
C3 C 0.52416(19) -0.02578(17) 0.36363(12) 0.0294(4) Uani 1 1 d . . . . .
C53A C 0.5451(5) 0.7017(3) 0.1258(2) 0.0487(11) Uani 0.695(3) 1 d D U P F 1
H53A H 0.571836 0.648481 0.160240 0.058 Uiso 0.695(3) 1 calc R U P F 1
H53B H 0.462374 0.708858 0.127874 0.058 Uiso 0.695(3) 1 calc R U P F 1
Cl5A Cl 0.6144(3) 0.6645(2) 0.04662(12) 0.0538(6) Uani 0.695(3) 1 d D U P F 1
Cl6A Cl 0.57284(17) 0.82060(12) 0.14248(9) 0.0713(5) Uani 0.695(3) 1 d D U P F
1
C53B C 0.554(6) 0.7553(18) 0.1183(7) 0.056(3) Uani 0.127(2) 1 d D U P G 2
H53C H 0.616446 0.739852 0.145625 0.067 Uiso 0.127(2) 1 calc R U P G 2
H53D H 0.481521 0.775715 0.148776 0.067 Uiso 0.127(2) 1 calc R U P G 2
Cl5B Cl 0.5531(8) 0.6452(4) 0.0779(4) 0.0619(19) Uani 0.127(2) 1 d D U P G 2
Cl6B Cl 0.5717(8) 0.8572(6) 0.0596(5) 0.076(2) Uani 0.127(2) 1 d D U P G 2
C53C C 0.552(5) 0.742(2) 0.1146(13) 0.059(3) Uani 0.178(3) 1 d . U P H 3
H53E H 0.478735 0.721426 0.119119 0.071 Uiso 0.178(3) 1 calc R U P H 3
H53F H 0.580606 0.719943 0.157731 0.071 Uiso 0.178(3) 1 calc R U P H 3
Cl5C Cl 0.5204(10) 0.8486(7) 0.1168(6) 0.113(3) Uani 0.178(3) 1 d D U P H 3
Cl6C Cl 0.6418(11) 0.6580(9) 0.0586(6) 0.062(3) Uani 0.178(3) 1 d D U P H 3
Cl3 Cl -0.28526(14) 0.17014(11) 0.50420(9) 0.1180(6) Uani 1 1 d . . . . .
Cl4 Cl -0.21059(14) 0.35971(14) 0.50097(9) 0.1177(5) Uani 1 1 d . . . . .
C52 C -0.2532(4) 0.2609(3) 0.5503(2) 0.0732(11) Uani 1 1 d . . . . .
H52A H -0.321053 0.289364 0.582354 0.088 Uiso 1 1 calc R U . . .
H52B H -0.192116 0.226345 0.576470 0.088 Uiso 1 1 calc R U . . .
C4 C 0.5029(2) -0.08405(17) 0.31598(13) 0.0325(5) Uani 1 1 d . . . . .
H4 H 0.541926 -0.153667 0.311686 0.039 Uiso 1 1 calc R U . . .
C5 C 0.42330(19) -0.03820(17) 0.27490(12) 0.0285(4) Uani 1 1 d . . . . .
H5 H 0.405032 -0.075310 0.242073 0.034 Uiso 1 1 calc R U . . .
C6 C 0.37166(16) 0.06351(15) 0.28358(10) 0.0210(4) Uani 1 1 d . . . . .
C7 C 0.23584(16) 0.21851(15) 0.26242(10) 0.0212(4) Uani 1 1 d . . . . .
C8 C 0.15918(16) 0.24503(15) 0.21678(10) 0.0225(4) Uani 1 1 d . . . . .
C9 C 0.1167(2) 0.15148(19) 0.12454(12) 0.0338(5) Uani 1 1 d . . . . .
C10 C 0.1780(4) 0.1399(3) 0.06149(15) 0.0656(10) Uani 1 1 d . . . . .
H10 H 0.256915 0.138389 0.053640 0.079 Uiso 1 1 calc R U . . .
C11 C 0.1201(5) 0.1306(5) 0.0095(2) 0.0962(17) Uani 1 1 d . . . . .
H11 H 0.160098 0.122426 -0.034664 0.115 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C7 1.913(2) . ?
Fe1 C30 1.914(2) . ?
Fe1 N10 1.9622(19) . ?
Fe1 N9 1.9683(18) . ?
Fe1 N5 1.9869(17) . ?
Fe1 N1 1.9876(17) . ?
F1A C1 1.326(7) . ?
F2A C1 1.308(7) . ?
F3A C1 1.341(7) . ?
F1B C1 1.293(9) . ?
F2B C1 1.323(8) . ?
F3B C1 1.306(8) . ?
N2 N3 1.336(2) . ?
N2 C7 1.375(3) . ?
N2 C6 1.405(2) . ?
N3 N4 1.325(2) . ?
N4 C8 1.377(3) . ?
N4 C9 1.440(3) . ?
N5 C25 1.342(3) . ?
N5 C29 1.346(3) . ?
N6 N7 1.343(2) . ?
N6 C30 1.372(2) . ?
N6 C29 1.406(3) . ?
N7 N8 1.323(3) . ?
N8 C31 1.376(3) . ?
N8 C32 1.441(3) . ?
N9 C47 1.135(3) . ?
N10 C49 1.127(3) . ?
C1 C3 1.502(3) . ?
F7 P1 1.5804(17) . ?
F8A P1 1.585(4) . ?
F9A P1 1.582(4) . ?
F10A P1 1.586(4) . ?
F11A P1 1.595(4) . ?
F8B P1 1.590(3) . ?
F9B P1 1.606(4) . ?
F10B P1 1.583(4) . ?
F11B P1 1.569(4) . ?
F12 P1 1.5892(18) . ?
C2 N1 1.348(3) . ?
C2 C3 1.378(3) . ?
C12 C13 1.359(7) . ?
C12 C11 1.370(8) . ?
C13 C14 1.392(4) . ?
C14 C9 1.377(4) . ?
C15 C16 1.397(3) . ?
C15 C20 1.402(3) . ?
C15 C8 1.476(3) . ?
C16 C17 1.388(4) . ?
C16 C21 1.505(4) . ?
C17 C18 1.384(4) . ?
P2 F15B 1.502(3) . ?
P2 F18A 1.523(4) . ?
P2 F17A 1.528(4) . ?
P2 F14 1.577(2) . ?
P2 F16B 1.593(3) . ?
P2 F18B 1.593(4) . ?
P2 F13 1.607(2) . ?
P2 F16A 1.629(4) . ?
P2 F15A 1.635(4) . ?
P2 F17B 1.661(3) . ?
Cl1 C51 1.762(4) . ?
Cl2A C51 1.733(3) . ?
Cl2B C51 1.788(6) . ?
C18 C19 1.379(4) . ?
C18 C22 1.507(4) . ?
C19 C20 1.387(4) . ?
C20 C23 1.497(4) . ?
C24 F6B 1.250(9) . ?
C24 F5A 1.260(5) . ?
C24 F5B 1.293(8) . ?
C24 F4A 1.305(4) . ?
C24 F6A 1.364(5) . ?
C24 F4B 1.454(8) . ?
C24 C26 1.505(4) . ?
C25 C26 1.383(3) . ?
C26 C27 1.383(4) . ?
C27 C28 1.383(4) . ?
C28 C29 1.375(3) . ?
C30 C31 1.391(3) . ?
C31 C38 1.477(3) . ?
C32 C33 1.372(4) . ?
C32 C37 1.382(4) . ?
C33 C34 1.398(5) . ?
C34 C35 1.366(8) . ?
C35 C36 1.368(7) . ?
C36 C37 1.387(4) . ?
C38 C39 1.401(3) . ?
C38 C43 1.409(3) . ?
C39 C40 1.389(3) . ?
C39 C44 1.505(3) . ?
C40 C41 1.390(4) . ?
C41 C42 1.387(4) . ?
C41 C45 1.504(4) . ?
C42 C43 1.384(3) . ?
C43 C46 1.507(3) . ?
C47 C48 1.454(3) . ?
C49 C50 1.457(4) . ?
N1 C6 1.341(3) . ?
C3 C4 1.389(3) . ?
C53A Cl5A 1.746(4) . ?
C53A Cl6A 1.779(4) . ?
C53B Cl5B 1.758(8) . ?
C53B Cl6B 1.759(9) . ?
C53C Cl5C 1.39(3) . ?
C53C Cl6C 1.74(4) . ?
Cl3 C52 1.750(5) . ?
Cl4 C52 1.715(5) . ?
C4 C5 1.384(3) . ?
C5 C6 1.378(3) . ?
C7 C8 1.391(3) . ?
C9 C10 1.374(4) . ?
C10 C11 1.393(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
C7 Fe1 C30 86.83(8) . . ?
C7 Fe1 N10 176.53(8) . . ?
C30 Fe1 N10 92.69(8) . . ?
C7 Fe1 N9 92.51(8) . . ?
C30 Fe1 N9 177.23(8) . . ?
N10 Fe1 N9 88.13(8) . . ?
C7 Fe1 N5 95.06(8) . . ?
C30 Fe1 N5 81.59(8) . . ?
N10 Fe1 N5 88.27(7) . . ?
N9 Fe1 N5 95.80(7) . . ?
C7 Fe1 N1 81.56(8) . . ?
C30 Fe1 N1 94.57(7) . . ?
N10 Fe1 N1 95.06(7) . . ?
N9 Fe1 N1 87.99(7) . . ?
N5 Fe1 N1 175.05(7) . . ?
N3 N2 C7 117.07(17) . . ?
N3 N2 C6 123.85(17) . . ?
C7 N2 C6 119.02(17) . . ?
N4 N3 N2 101.17(16) . . ?
N3 N4 C8 113.81(17) . . ?
N3 N4 C9 118.53(18) . . ?
C8 N4 C9 127.66(18) . . ?
C25 N5 C29 116.56(18) . . ?
C25 N5 Fe1 127.43(15) . . ?
C29 N5 Fe1 115.97(14) . . ?
N7 N6 C30 116.77(17) . . ?
N7 N6 C29 124.04(17) . . ?
C30 N6 C29 119.17(17) . . ?
N8 N7 N6 101.05(16) . . ?
N7 N8 C31 114.09(17) . . ?
N7 N8 C32 120.35(18) . . ?
C31 N8 C32 125.55(19) . . ?
C47 N9 Fe1 169.51(18) . . ?
C49 N10 Fe1 171.95(19) . . ?
F1B C1 F3B 111.4(8) . . ?
F1B C1 F2B 106.3(7) . . ?
F3B C1 F2B 105.8(7) . . ?
F2A C1 F1A 106.4(5) . . ?
F2A C1 F3A 107.3(6) . . ?
F1A C1 F3A 103.2(6) . . ?
F1B C1 C3 110.9(7) . . ?
F3B C1 C3 109.9(5) . . ?
F2A C1 C3 111.8(6) . . ?
F2B C1 C3 112.4(6) . . ?
F1A C1 C3 113.1(5) . . ?
F3A C1 C3 114.3(4) . . ?
N1 C2 C3 122.0(2) . . ?
C13 C12 C11 120.4(3) . . ?
C12 C13 C14 120.7(4) . . ?
C9 C14 C13 118.0(3) . . ?
C16 C15 C20 120.2(2) . . ?
C16 C15 C8 119.56(19) . . ?
C20 C15 C8 120.14(19) . . ?
C17 C16 C15 118.7(2) . . ?
C17 C16 C21 119.6(2) . . ?
C15 C16 C21 121.7(2) . . ?
C18 C17 C16 122.0(3) . . ?
F18A P2 F17A 95.0(3) . . ?
F15B P2 F14 99.2(2) . . ?
F18A P2 F14 89.6(3) . . ?
F17A P2 F14 89.2(3) . . ?
F15B P2 F16B 93.4(2) . . ?
F14 P2 F16B 92.34(17) . . ?
F15B P2 F18B 94.7(2) . . ?
F14 P2 F18B 95.3(2) . . ?
F16B P2 F18B 167.9(3) . . ?
F15B P2 F13 82.3(2) . . ?
F18A P2 F13 90.6(3) . . ?
F17A P2 F13 88.9(3) . . ?
F14 P2 F13 178.05(15) . . ?
F16B P2 F13 86.32(17) . . ?
F18B P2 F13 85.8(2) . . ?
F18A P2 F16A 169.7(3) . . ?
F17A P2 F16A 89.6(3) . . ?
F14 P2 F16A 81.2(2) . . ?
F13 P2 F16A 98.8(2) . . ?
F18A P2 F15A 88.1(3) . . ?
F17A P2 F15A 169.1(4) . . ?
F14 P2 F15A 80.3(3) . . ?
F13 P2 F15A 101.6(3) . . ?
F16A P2 F15A 85.7(3) . . ?
F15B P2 F17B 171.0(2) . . ?
F14 P2 F17B 89.8(2) . . ?
F16B P2 F17B 85.7(2) . . ?
F18B P2 F17B 84.8(2) . . ?
F13 P2 F17B 88.7(2) . . ?
Cl2A C51 Cl1 111.92(18) . . ?
Cl1 C51 Cl2B 108.5(3) . . ?
C19 C18 C17 118.3(3) . . ?
C19 C18 C22 121.5(3) . . ?
C17 C18 C22 120.1(3) . . ?
C18 C19 C20 121.9(3) . . ?
C19 C20 C15 118.8(2) . . ?
C19 C20 C23 119.8(2) . . ?
C15 C20 C23 121.3(2) . . ?
F6B C24 F5B 111.4(8) . . ?
F5A C24 F4A 114.6(4) . . ?
F5A C24 F6A 105.0(3) . . ?
F4A C24 F6A 102.9(4) . . ?
F6B C24 F4B 99.8(7) . . ?
F5B C24 F4B 98.7(7) . . ?
F6B C24 C26 117.4(6) . . ?
F5A C24 C26 112.7(3) . . ?
F5B C24 C26 116.4(5) . . ?
F4A C24 C26 111.6(3) . . ?
F6A C24 C26 109.2(3) . . ?
F4B C24 C26 110.0(4) . . ?
N5 C25 C26 121.9(2) . . ?
C25 C26 C27 120.4(2) . . ?
C25 C26 C24 119.4(2) . . ?
C27 C26 C24 120.3(2) . . ?
C28 C27 C26 118.5(2) . . ?
C29 C28 C27 117.4(2) . . ?
N5 C29 C28 125.3(2) . . ?
N5 C29 N6 110.51(17) . . ?
C28 C29 N6 124.2(2) . . ?
N6 C30 C31 101.70(17) . . ?
N6 C30 Fe1 112.54(14) . . ?
C31 C30 Fe1 145.58(15) . . ?
N8 C31 C30 106.38(17) . . ?
N8 C31 C38 122.90(18) . . ?
C30 C31 C38 130.71(18) . . ?
C33 C32 C37 123.2(3) . . ?
C33 C32 N8 118.5(3) . . ?
C37 C32 N8 118.2(2) . . ?
C32 C33 C34 117.5(4) . . ?
C35 C34 C33 120.2(4) . . ?
C34 C35 C36 121.1(3) . . ?
C35 C36 C37 120.4(4) . . ?
C32 C37 C36 117.5(4) . . ?
C39 C38 C43 120.79(19) . . ?
C39 C38 C31 119.92(19) . . ?
C43 C38 C31 119.26(19) . . ?
C40 C39 C38 118.2(2) . . ?
C40 C39 C44 119.3(2) . . ?
C38 C39 C44 122.5(2) . . ?
C39 C40 C41 121.8(2) . . ?
C42 C41 C40 118.9(2) . . ?
C42 C41 C45 120.8(3) . . ?
C40 C41 C45 120.3(3) . . ?
C43 C42 C41 121.3(2) . . ?
C42 C43 C38 118.9(2) . . ?
C42 C43 C46 119.6(2) . . ?
C38 C43 C46 121.5(2) . . ?
N9 C47 C48 179.7(3) . . ?
N10 C49 C50 179.6(4) . . ?
F11B P1 F7 88.8(2) . . ?
F7 P1 F9A 87.2(3) . . ?
F11B P1 F10B 91.2(2) . . ?
F7 P1 F10B 95.6(2) . . ?
F7 P1 F8A 98.2(2) . . ?
F9A P1 F8A 89.9(2) . . ?
F7 P1 F10A 85.3(3) . . ?
F9A P1 F10A 90.9(3) . . ?
F8A P1 F10A 176.4(3) . . ?
F11B P1 F12 91.7(2) . . ?
F7 P1 F12 179.51(11) . . ?
F9A P1 F12 92.3(3) . . ?
F10B P1 F12 84.5(2) . . ?
F8A P1 F12 81.6(2) . . ?
F10A P1 F12 94.9(3) . . ?
F11B P1 F8B 90.5(2) . . ?
F7 P1 F8B 82.3(3) . . ?
F10B P1 F8B 177.3(3) . . ?
F12 P1 F8B 97.6(3) . . ?
F7 P1 F11A 96.0(2) . . ?
F9A P1 F11A 176.8(4) . . ?
F8A P1 F11A 89.6(2) . . ?
F10A P1 F11A 89.5(2) . . ?
F12 P1 F11A 84.5(2) . . ?
F11B P1 F9B 177.4(3) . . ?
F7 P1 F9B 88.6(2) . . ?
F10B P1 F9B 89.1(2) . . ?
F12 P1 F9B 90.9(2) . . ?
F8B P1 F9B 89.1(2) . . ?
C6 N1 C2 116.41(17) . . ?
C6 N1 Fe1 115.99(13) . . ?
C2 N1 Fe1 127.57(14) . . ?
C2 C3 C4 120.4(2) . . ?
C2 C3 C1 119.9(2) . . ?
C4 C3 C1 119.7(2) . . ?
Cl5A C53A Cl6A 110.0(3) . . ?
Cl5B C53B Cl6B 110.7(8) . . ?
Cl5C C53C Cl6C 134(2) . . ?
Cl4 C52 Cl3 113.0(3) . . ?
C5 C4 C3 118.4(2) . . ?
C6 C5 C4 117.3(2) . . ?
N1 C6 C5 125.55(19) . . ?
N1 C6 N2 110.69(17) . . ?
C5 C6 N2 123.75(19) . . ?
N2 C7 C8 101.36(17) . . ?
N2 C7 Fe1 112.46(14) . . ?
C8 C7 Fe1 146.02(16) . . ?
N4 C8 C7 106.59(17) . . ?
N4 C8 C15 123.14(19) . . ?
C7 C8 C15 130.2(2) . . ?
C10 C9 C14 122.6(3) . . ?
C10 C9 N4 118.2(3) . . ?
C14 C9 N4 119.2(2) . . ?
C9 C10 C11 117.6(4) . . ?
C12 C11 C10 120.8(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
C7 N2 N3 N4 -0.3(2) . . . . ?
C6 N2 N3 N4 176.90(17) . . . . ?
N2 N3 N4 C8 0.2(2) . . . . ?
N2 N3 N4 C9 179.86(18) . . . . ?
C30 N6 N7 N8 -0.5(2) . . . . ?
C29 N6 N7 N8 177.79(19) . . . . ?
N6 N7 N8 C31 0.6(2) . . . . ?
N6 N7 N8 C32 -178.5(2) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C12 C13 C14 C9 0.2(5) . . . . ?
C20 C15 C16 C17 -0.6(4) . . . . ?
C8 C15 C16 C17 -176.7(3) . . . . ?
C20 C15 C16 C21 178.8(3) . . . . ?
C8 C15 C16 C21 2.6(4) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
C21 C16 C17 C18 -179.1(4) . . . . ?
C16 C17 C18 C19 -0.3(6) . . . . ?
C16 C17 C18 C22 179.8(5) . . . . ?
C17 C18 C19 C20 0.8(6) . . . . ?
C22 C18 C19 C20 -179.3(5) . . . . ?
C18 C19 C20 C15 -1.2(5) . . . . ?
C18 C19 C20 C23 178.3(3) . . . . ?
C16 C15 C20 C19 1.1(4) . . . . ?
C8 C15 C20 C19 177.1(3) . . . . ?
C16 C15 C20 C23 -178.4(2) . . . . ?
C8 C15 C20 C23 -2.4(4) . . . . ?
C29 N5 C25 C26 0.8(4) . . . . ?
Fe1 N5 C25 C26 178.4(2) . . . . ?
N5 C25 C26 C27 -1.3(4) . . . . ?
N5 C25 C26 C24 179.0(3) . . . . ?
F6B C24 C26 C25 -75.0(9) . . . . ?
F5A C24 C26 C25 102.2(4) . . . . ?
F5B C24 C26 C25 149.2(9) . . . . ?
F4A C24 C26 C25 -28.4(6) . . . . ?
F6A C24 C26 C25 -141.6(3) . . . . ?
F4B C24 C26 C25 38.1(6) . . . . ?
F6B C24 C26 C27 105.2(9) . . . . ?
F5A C24 C26 C27 -77.5(5) . . . . ?
F5B C24 C26 C27 -30.5(10) . . . . ?
F4A C24 C26 C27 151.8(4) . . . . ?
F6A C24 C26 C27 38.7(5) . . . . ?
F4B C24 C26 C27 -141.7(6) . . . . ?
C25 C26 C27 C28 0.6(5) . . . . ?
C24 C26 C27 C28 -179.6(3) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C25 N5 C29 C28 0.3(3) . . . . ?
Fe1 N5 C29 C28 -177.6(2) . . . . ?
C25 N5 C29 N6 179.6(2) . . . . ?
Fe1 N5 C29 N6 1.7(2) . . . . ?
C27 C28 C29 N5 -0.9(4) . . . . ?
C27 C28 C29 N6 179.9(2) . . . . ?
N7 N6 C29 N5 177.06(19) . . . . ?
C30 N6 C29 N5 -4.7(3) . . . . ?
N7 N6 C29 C28 -3.7(4) . . . . ?
C30 N6 C29 C28 174.6(2) . . . . ?
N7 N6 C30 C31 0.2(2) . . . . ?
C29 N6 C30 C31 -178.14(18) . . . . ?
N7 N6 C30 Fe1 -176.17(15) . . . . ?
C29 N6 C30 Fe1 5.5(2) . . . . ?
N7 N8 C31 C30 -0.5(2) . . . . ?
C32 N8 C31 C30 178.5(2) . . . . ?
N7 N8 C31 C38 178.56(19) . . . . ?
C32 N8 C31 C38 -2.5(3) . . . . ?
N6 C30 C31 N8 0.1(2) . . . . ?
Fe1 C30 C31 N8 174.2(2) . . . . ?
N6 C30 C31 C38 -178.8(2) . . . . ?
Fe1 C30 C31 C38 -4.7(4) . . . . ?
N7 N8 C32 C33 -72.4(3) . . . . ?
C31 N8 C32 C33 108.8(3) . . . . ?
N7 N8 C32 C37 110.9(3) . . . . ?
C31 N8 C32 C37 -68.0(3) . . . . ?
C37 C32 C33 C34 2.8(5) . . . . ?
N8 C32 C33 C34 -173.8(3) . . . . ?
C32 C33 C34 C35 -1.0(5) . . . . ?
C33 C34 C35 C36 -1.2(6) . . . . ?
C34 C35 C36 C37 1.7(5) . . . . ?
C33 C32 C37 C36 -2.2(4) . . . . ?
N8 C32 C37 C36 174.4(2) . . . . ?
C35 C36 C37 C32 -0.1(4) . . . . ?
N8 C31 C38 C39 -76.8(3) . . . . ?
C30 C31 C38 C39 101.9(3) . . . . ?
N8 C31 C38 C43 105.2(2) . . . . ?
C30 C31 C38 C43 -76.1(3) . . . . ?
C43 C38 C39 C40 -0.6(3) . . . . ?
C31 C38 C39 C40 -178.5(2) . . . . ?
C43 C38 C39 C44 178.2(2) . . . . ?
C31 C38 C39 C44 0.2(3) . . . . ?
C38 C39 C40 C41 0.6(4) . . . . ?
C44 C39 C40 C41 -178.2(3) . . . . ?
C39 C40 C41 C42 -0.3(5) . . . . ?
C39 C40 C41 C45 179.0(4) . . . . ?
C40 C41 C42 C43 -0.2(5) . . . . ?
C45 C41 C42 C43 -179.4(4) . . . . ?
C41 C42 C43 C38 0.2(4) . . . . ?
C41 C42 C43 C46 179.8(3) . . . . ?
C39 C38 C43 C42 0.2(3) . . . . ?
C31 C38 C43 C42 178.2(2) . . . . ?
C39 C38 C43 C46 -179.4(2) . . . . ?
C31 C38 C43 C46 -1.4(3) . . . . ?
C3 C2 N1 C6 1.2(3) . . . . ?
C3 C2 N1 Fe1 179.19(17) . . . . ?
N1 C2 C3 C4 -1.4(4) . . . . ?
N1 C2 C3 C1 179.3(2) . . . . ?
F1B C1 C3 C2 89.5(10) . . . . ?
F3B C1 C3 C2 -34.1(9) . . . . ?
F2A C1 C3 C2 -129.1(7) . . . . ?
F2B C1 C3 C2 -151.6(9) . . . . ?
F1A C1 C3 C2 110.8(6) . . . . ?
F3A C1 C3 C2 -6.9(9) . . . . ?
F1B C1 C3 C4 -89.8(10) . . . . ?
F3B C1 C3 C4 146.6(9) . . . . ?
F2A C1 C3 C4 51.6(8) . . . . ?
F2B C1 C3 C4 29.1(10) . . . . ?
F1A C1 C3 C4 -68.5(7) . . . . ?
F3A C1 C3 C4 173.8(9) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C1 C3 C4 C5 179.5(2) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C2 N1 C6 C5 0.1(3) . . . . ?
Fe1 N1 C6 C5 -178.08(17) . . . . ?
C2 N1 C6 N2 178.97(17) . . . . ?
Fe1 N1 C6 N2 0.8(2) . . . . ?
C4 C5 C6 N1 -1.3(3) . . . . ?
C4 C5 C6 N2 -180.0(2) . . . . ?
N3 N2 C6 N1 178.17(17) . . . . ?
C7 N2 C6 N1 -4.6(2) . . . . ?
N3 N2 C6 C5 -3.0(3) . . . . ?
C7 N2 C6 C5 174.2(2) . . . . ?
N3 N2 C7 C8 0.3(2) . . . . ?
C6 N2 C7 C8 -177.07(16) . . . . ?
N3 N2 C7 Fe1 -176.31(13) . . . . ?
C6 N2 C7 Fe1 6.3(2) . . . . ?
N3 N4 C8 C7 -0.1(2) . . . . ?
C9 N4 C8 C7 -179.7(2) . . . . ?
N3 N4 C8 C15 177.19(18) . . . . ?
C9 N4 C8 C15 -2.4(3) . . . . ?
N2 C7 C8 N4 -0.1(2) . . . . ?
Fe1 C7 C8 N4 174.3(2) . . . . ?
N2 C7 C8 C15 -177.1(2) . . . . ?
Fe1 C7 C8 C15 -2.7(4) . . . . ?
C16 C15 C8 N4 -77.3(3) . . . . ?
C20 C15 C8 N4 106.6(3) . . . . ?
C16 C15 C8 C7 99.3(3) . . . . ?
C20 C15 C8 C7 -76.8(3) . . . . ?
C13 C14 C9 C10 -0.4(4) . . . . ?
C13 C14 C9 N4 179.8(2) . . . . ?
N3 N4 C9 C10 -64.3(3) . . . . ?
C8 N4 C9 C10 115.3(3) . . . . ?
N3 N4 C9 C14 115.6(2) . . . . ?
C8 N4 C9 C14 -64.9(3) . . . . ?
C14 C9 C10 C11 0.3(6) . . . . ?
N4 C9 C10 C11 -179.9(4) . . . . ?
C13 C12 C11 C10 -0.3(8) . . . . ?
C9 C10 C11 C12 0.1(8) . . . . ?

_refine_diff_density_max         1.153
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.086



# start Validation Reply Form
_vrf_SHFSU01_iND092              
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: ...
;
_vrf_PLAT080_iND092              
;
PROBLEM: Maximum Shift/Error ............................       0.40 Why ?
RESPONSE: The alert appears due to the triply disordered CH2Cl2 solvent
molecule (modelled using the SUMP command in SHELXL). The position of the carbon
atom of the minor disordered species is diffucult to converge as expected.
;
_vrf_PLAT213_iND092              
;
PROBLEM: Atom F6A             has ADP max/min Ratio .....        3.2 oblate
RESPONSE: There are many atoms in the structure belonging to disordered groups
or molecules (see _refine_special_details). This atoms have, as expected, larger
displacement ellipsoids.
;
_vrf_PLAT220_iND092              
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        5.7 Ratio
RESPONSE: There are many atoms in the structure belonging to disordered groups
or molecules (see _refine_special_details). This atoms have, as expected, larger
displacement ellipsoids.
;
_vrf_PLAT222_iND092              
;
PROBLEM: NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        5.9 Ratio
RESPONSE: There are many atoms in the structure belonging to disordered groups
or molecules (see _refine_special_details). This atoms have, as expected, larger
displacement ellipsoids.
;
_vrf_PLAT241_iND092              
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C11 Check
RESPONSE: There are many atoms in the structure belonging to disordered groups
or molecules (see _refine_special_details). This atoms have, as expected, larger
displacement ellipsoids.
;
_vrf_PLAT244_iND092              
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of        C51 Check
RESPONSE: There are many atoms in the structure belonging to disordered groups
or molecules (see _refine_special_details). This atoms have, as expected, larger
displacement ellipsoids.
;
_vrf_PLAT260_iND092              
;
PROBLEM: Large Average Ueq of Residue Including       Cl3      0.103 Check
RESPONSE: There are many atoms in the structure belonging to disordered groups
or molecules (see _refine_special_details). This atoms have, as expected, larger
displacement ellipsoids.
;
_vrf_PLAT601_iND092              
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .         40 Ang**3
RESPONSE: Although there is a small peak of residual Fourier density observable
in the void, neither further investigation nor SQUEEZE procedure has been done
due to having many residual peaks throughout the structure model, which are
caused by multiple disordered groups or molecules.
;
_vrf_PLAT906_iND092              
;
PROBLEM: Large K Value in the Analysis of Variance ......      3.789 Check
RESPONSE: Due to a lot of disorder in the structure.
;
_vrf_PLAT910_iND092              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          6 Note
RESPONSE: A few reflections had overflow pixels and could not be restored from
the fast scans.
;
_vrf_PLAT911_iND092              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          3 Report
RESPONSE: A few reflections had overflow pixels and could not be restored from
the fast scans.
;
# end Validation Reply Form
