# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_MBB72C2rac
_database_code_depnum_ccdc_archive 'CCDC 2400042'
loop_
_audit_author_name
_audit_author_address
'Sergei Ivlev'
;Philipps University of Marburg
Germany
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2025-01-02 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         
;C70 H72 F6 Fe N10, 2(F6 P), C2 H3 N [+ solvent]
;
_chemical_formula_sum            'C72 H75 F18 Fe N11 P2'
_chemical_formula_weight         1554.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.86620(10)
_cell_length_b                   15.8429(2)
_cell_length_c                   20.5929(2)
_cell_angle_alpha                70.3280(10)
_cell_angle_beta                 85.4340(10)
_cell_angle_gamma                76.2540(10)
_cell_volume                     3839.41(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    171276
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      77.35

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    2.769
_shelx_estimated_absorpt_T_min   0.660
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6370
_exptl_absorpt_correction_T_max  0.9107
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;

_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 Pilatus300K
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'Genix Cu'
_diffrn_radiation_probe          x-ray
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 10130 frames, detector distance = 60 mm
;

_diffrn_reflns_number            186465
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.040
_diffrn_reflns_theta_max         77.316
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             15884
_reflns_number_gt                11912
_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.
 
 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       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image
processing, for the correction and scaling of reflection intensities and
for outlier rejection, version 2.1, Darmstadt 2022
;
_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)'
_refine_special_details          
;Parts of the cation and both PF6 anions refined disordered.
SQUEEZE algorithm applied.,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)+(0.0523P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00031(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         15884
_refine_ls_number_parameters     1269
_refine_ls_number_restraints     2272
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0906
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.001

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
C1 C 0.54507(16) 0.32137(14) 1.03040(9) 0.0367(4) Uani 1 1 d . . . . .
Fe1 Fe 0.36944(2) 0.44385(2) 0.76948(2) 0.02197(7) Uani 1 1 d . . . . .
F1 F 0.58039(10) 0.38356(9) 1.04771(6) 0.0532(3) Uani 1 1 d . . . . .
N2 N 0.20342(10) 0.49961(9) 0.84907(6) 0.0236(3) Uani 1 1 d . . . . .
N3 N 0.10371(11) 0.53807(10) 0.86344(7) 0.0272(3) Uani 1 1 d . . . . .
F2 F 0.52051(10) 0.26160(9) 1.09013(6) 0.0577(4) Uani 1 1 d . . . . .
F3 F 0.62659(9) 0.27510(9) 1.00358(6) 0.0516(3) Uani 1 1 d . . . . .
C2 C 0.45901(13) 0.37649(11) 0.91384(8) 0.0265(3) Uani 1 1 d . . . . .
H2 H 0.525482 0.352200 0.896041 0.032 Uiso 1 1 calc R U . . .
C12 C 0.07442(13) 0.70782(13) 0.56287(9) 0.0331(4) Uani 1 1 d . . . . .
H12 H 0.088222 0.763321 0.530991 0.040 Uiso 1 1 calc R U . . .
C13 C 0.01857(14) 0.65899(14) 0.54150(9) 0.0348(4) Uani 1 1 d . . . . .
H13 H -0.007151 0.681737 0.495429 0.042 Uiso 1 1 calc R U . . .
C14 C -0.00185(13) 0.57495(13) 0.58670(9) 0.0316(4) Uani 1 1 d . . . . .
C15 C 0.03750(12) 0.54192(12) 0.65548(8) 0.0279(3) Uani 1 1 d . . . . .
C16 C 0.01905(13) 0.45662(13) 0.69993(9) 0.0313(4) Uani 1 1 d . . . . .
H16 H 0.044260 0.433693 0.746122 0.038 Uiso 1 1 calc R U . . .
C17 C -0.03455(14) 0.40667(14) 0.67738(10) 0.0373(4) Uani 1 1 d . . . . .
H17 H -0.044121 0.348639 0.707460 0.045 Uiso 1 1 calc R U . . .
C18 C -0.07580(15) 0.44121(15) 0.60934(10) 0.0406(4) Uani 1 1 d . . . . .
H18 H -0.114234 0.406946 0.594202 0.049 Uiso 1 1 calc R U . . .
C19 C -0.06042(14) 0.52307(14) 0.56591(10) 0.0383(4) Uani 1 1 d . . . . .
H19 H -0.089436 0.546164 0.520663 0.046 Uiso 1 1 calc R U . . .
C20 C 0.16895(12) 0.73843(12) 0.65107(8) 0.0282(4) Uani 1 1 d . . . . .
C21 C 0.15146(12) 0.75490(12) 0.71364(8) 0.0281(4) Uani 1 1 d . . . . .
H21 H 0.105297 0.723709 0.746365 0.034 Uiso 1 1 calc R U . . .
C22 C 0.19886(13) 0.81520(12) 0.73019(8) 0.0285(4) Uani 1 1 d . . . . .
C23 C 0.26344(14) 0.86260(13) 0.68075(9) 0.0349(4) Uani 1 1 d . . . . .
H23 H 0.295412 0.905033 0.690797 0.042 Uiso 1 1 calc R U . . .
C24 C 0.28240(15) 0.84941(15) 0.61690(9) 0.0395(5) Uani 1 1 d . . . . .
C25 C 0.23635(14) 0.78653(14) 0.60287(9) 0.0365(4) Uani 1 1 d . . . . .
H25 H 0.250544 0.775755 0.560010 0.044 Uiso 1 1 calc R U . . .
C26 C 0.17729(14) 0.82752(12) 0.80128(9) 0.0318(4) Uani 1 1 d . . . . .
C27 C 0.21125(15) 0.73310(12) 0.85749(8) 0.0335(4) Uani 1 1 d . . . . .
H27A H 0.166647 0.692347 0.854359 0.050 Uiso 1 1 calc R U . . .
H27B H 0.202210 0.740808 0.903023 0.050 Uiso 1 1 calc R U . . .
H27C H 0.286487 0.706077 0.850865 0.050 Uiso 1 1 calc R U . . .
C28 C 0.05743(16) 0.86606(14) 0.80869(10) 0.0421(5) Uani 1 1 d . . . . .
H28A H 0.035798 0.926876 0.773803 0.063 Uiso 1 1 calc R U . . .
H28B H 0.043247 0.871398 0.854780 0.063 Uiso 1 1 calc R U . . .
H28C H 0.016645 0.824516 0.802226 0.063 Uiso 1 1 calc R U . . .
C3 C 0.45013(14) 0.36547(12) 0.98390(8) 0.0294(4) Uani 1 1 d . . . . .
C29 C 0.24015(18) 0.89272(14) 0.81247(10) 0.0439(5) Uani 1 1 d . . . . .
H29A H 0.316985 0.868087 0.808707 0.066 Uiso 1 1 calc R U . . .
H29B H 0.224321 0.898167 0.858429 0.066 Uiso 1 1 calc R U . . .
H29C H 0.219239 0.953500 0.777422 0.066 Uiso 1 1 calc R U . . .
C30 C 0.34909(18) 0.90754(18) 0.56243(10) 0.0537(6) Uani 1 1 d D . . . .
C34 C 0.36966(16) 0.60966(16) 0.48749(9) 0.0431(5) Uani 1 1 d D U . . .
F1A F 0.4026(3) 0.5773(3) 0.43419(16) 0.0652(10) Uani 0.775(11) 1 d D U P A 1
F2A F 0.4534(3) 0.6383(4) 0.50015(13) 0.0753(13) Uani 0.775(11) 1 d D U P A 1
F3A F 0.2910(3) 0.6804(2) 0.46543(16) 0.0558(8) Uani 0.775(11) 1 d D U P A 1
F4A F 0.3920(17) 0.6783(7) 0.5045(4) 0.068(4) Uani 0.225(11) 1 d D U P A 2
F5A F 0.2762(8) 0.6547(11) 0.4499(7) 0.075(3) Uani 0.225(11) 1 d D U P A 2
F6A F 0.4343(11) 0.5891(9) 0.4455(7) 0.059(3) Uani 0.225(11) 1 d D U P A 2
C35 C 0.36603(13) 0.52943(13) 0.61470(8) 0.0299(4) Uani 1 1 d . . . . .
H35 H 0.398864 0.574262 0.620350 0.036 Uiso 1 1 calc R U . . .
C36 C 0.34241(14) 0.53462(14) 0.54881(9) 0.0347(4) Uani 1 1 d D U . . .
C37 C 0.29398(15) 0.47012(15) 0.53928(9) 0.0395(5) Uani 1 1 d . . . . .
H37 H 0.277297 0.473556 0.494213 0.047 Uiso 1 1 calc R U . . .
C38 C 0.27036(15) 0.40071(14) 0.59646(9) 0.0365(4) Uani 1 1 d . . . . .
H38 H 0.236811 0.355551 0.592096 0.044 Uiso 1 1 calc R U . . .
C39 C 0.29777(13) 0.40015(12) 0.66003(8) 0.0284(4) Uani 1 1 d . . . . .
C40 C 0.31779(12) 0.33562(12) 0.78293(8) 0.0246(3) Uani 1 1 d . . . . .
C41 C 0.29286(13) 0.25667(12) 0.83023(8) 0.0275(3) Uani 1 1 d . . . . .
C42 C 0.19790(18) 0.13684(14) 0.82075(11) 0.0463(5) Uani 1 1 d . . . . .
H42A H 0.167552 0.126585 0.782616 0.069 Uiso 1 1 calc R U . . .
H42B H 0.141439 0.146501 0.854070 0.069 Uiso 1 1 calc R U . . .
H42C H 0.253998 0.083007 0.843523 0.069 Uiso 1 1 calc R U . . .
C43 C 0.30897(13) 0.21619(12) 0.90593(8) 0.0273(3) Uani 1 1 d . . . . .
C44 C 0.40599(14) 0.15979(12) 0.93469(8) 0.0288(4) Uani 1 1 d . . . . .
C45 C 0.41455(15) 0.12555(12) 1.00821(9) 0.0325(4) Uani 1 1 d . . . . .
H45 H 0.478705 0.084286 1.028919 0.039 Uiso 1 1 calc R U . . .
C46 C 0.33336(15) 0.15043(13) 1.04937(9) 0.0349(4) Uani 1 1 d . . . . .
H46 H 0.342590 0.127067 1.097999 0.042 Uiso 1 1 calc R U . . .
C47 C 0.23599(15) 0.21008(13) 1.02128(9) 0.0334(4) Uani 1 1 d . . . . .
C48 C 0.22181(14) 0.24169(12) 0.94831(9) 0.0297(4) Uani 1 1 d . . . . .
C49 C 0.12208(14) 0.29932(13) 0.92096(9) 0.0342(4) Uani 1 1 d . . . . .
H49 H 0.110729 0.320398 0.872546 0.041 Uiso 1 1 calc R U . . .
C50 C 0.04194(16) 0.32521(15) 0.96272(11) 0.0425(5) Uani 1 1 d . . . . .
H50 H -0.024368 0.363532 0.943172 0.051 Uiso 1 1 calc R U . . .
C51 C 0.05712(16) 0.29537(15) 1.03458(11) 0.0462(5) Uani 1 1 d . . . . .
H51 H 0.001691 0.314700 1.063280 0.055 Uiso 1 1 calc R U . . .
C52 C 0.15144(16) 0.23867(15) 1.06304(10) 0.0427(5) Uani 1 1 d . . . . .
H52 H 0.160530 0.218037 1.111643 0.051 Uiso 1 1 calc R U . . .
C53 C 0.50324(14) 0.13323(12) 0.89490(9) 0.0304(4) Uani 1 1 d . . . . .
C54 C 0.60389(14) 0.12501(12) 0.92036(9) 0.0326(4) Uani 1 1 d . . . . .
H54 H 0.608322 0.141206 0.960306 0.039 Uiso 1 1 calc R U . . .
C55 C 0.69807(15) 0.09367(13) 0.88872(9) 0.0359(4) Uani 1 1 d . . . . .
C56 C 0.68911(16) 0.07582(14) 0.82758(10) 0.0426(5) Uani 1 1 d . . . . .
H56 H 0.752409 0.056719 0.804328 0.051 Uiso 1 1 calc R U . . .
C57 C 0.58952(17) 0.08530(14) 0.79962(10) 0.0419(5) Uani 1 1 d . . . . .
C58 C 0.49803(16) 0.11187(13) 0.83483(9) 0.0359(4) Uani 1 1 d . . . . .
H58 H 0.430073 0.115657 0.817700 0.043 Uiso 1 1 calc R U . . .
C59 C 0.80749(15) 0.07668(14) 0.92189(10) 0.0390(4) Uani 1 1 d . . . . .
C60A C 0.8346(2) 0.16518(18) 0.91323(15) 0.0434(7) Uani 0.781(3) 1 d . . P B 1
H60A H 0.847687 0.195854 0.864352 0.065 Uiso 0.781(3) 1 calc R U P B 1
H60B H 0.898999 0.154166 0.939972 0.065 Uiso 0.781(3) 1 calc R U P B 1
H60C H 0.774980 0.204369 0.929609 0.065 Uiso 0.781(3) 1 calc R U P B 1
C61A C 0.79841(19) 0.02057(19) 0.99908(12) 0.0395(6) Uani 0.781(3) 1 d . . P B
1
H61A H 0.775437 -0.035694 1.003114 0.059 Uiso 0.781(3) 1 calc R U P B 1
H61B H 0.745826 0.057582 1.021574 0.059 Uiso 0.781(3) 1 calc R U P B 1
H61C H 0.868214 0.004335 1.021403 0.059 Uiso 0.781(3) 1 calc R U P B 1
C62A C 0.89331(19) 0.0169(2) 0.89029(14) 0.0425(7) Uani 0.781(3) 1 d . . P B 1
H62A H 0.871475 -0.040062 0.894873 0.064 Uiso 0.781(3) 1 calc R U P B 1
H62B H 0.961333 0.001931 0.914416 0.064 Uiso 0.781(3) 1 calc R U P B 1
H62C H 0.902048 0.050470 0.841368 0.064 Uiso 0.781(3) 1 calc R U P B 1
C60B C 0.8119(7) 0.1207(8) 0.9852(5) 0.048(3) Uani 0.219(3) 1 d . . P B 2
H60D H 0.886199 0.108427 0.999758 0.071 Uiso 0.219(3) 1 calc R U P B 2
H60E H 0.769326 0.092157 1.024509 0.071 Uiso 0.219(3) 1 calc R U P B 2
H60F H 0.782592 0.187322 0.968181 0.071 Uiso 0.219(3) 1 calc R U P B 2
C61B C 0.8696(8) -0.0160(7) 0.9475(6) 0.056(3) Uani 0.219(3) 1 d . . P B 2
H61D H 0.826836 -0.054589 0.980611 0.083 Uiso 0.219(3) 1 calc R U P B 2
H61E H 0.933953 -0.016881 0.970395 0.083 Uiso 0.219(3) 1 calc R U P B 2
H61F H 0.890316 -0.039757 0.909037 0.083 Uiso 0.219(3) 1 calc R U P B 2
C62B C 0.8932(8) 0.1391(9) 0.8707(5) 0.062(3) Uani 0.219(3) 1 d . . P B 2
H62D H 0.930180 0.107438 0.839035 0.093 Uiso 0.219(3) 1 calc R U P B 2
H62E H 0.945855 0.145341 0.899640 0.093 Uiso 0.219(3) 1 calc R U P B 2
H62F H 0.852512 0.200295 0.844068 0.093 Uiso 0.219(3) 1 calc R U P B 2
C63 C 0.5824(2) 0.06641(18) 0.73163(11) 0.0550(6) Uani 1 1 d D . . . .
C67 C 0.45593(13) 0.61645(12) 0.75271(8) 0.0292(4) Uani 1 1 d . . . . .
C68 C 0.50162(16) 0.69111(14) 0.75506(11) 0.0414(5) Uani 1 1 d . . . . .
H68A H 0.515378 0.728799 0.707998 0.062 Uiso 1 1 calc R U . . .
H68B H 0.568936 0.665487 0.780979 0.062 Uiso 1 1 calc R U . . .
H68C H 0.451299 0.729296 0.777787 0.062 Uiso 1 1 calc R U . . .
C69 C 0.60407(13) 0.35241(13) 0.74697(8) 0.0304(4) Uani 1 1 d . . . . .
C70 C 0.71440(14) 0.31877(16) 0.72845(10) 0.0437(5) Uani 1 1 d . . . . .
H70A H 0.717766 0.324361 0.679502 0.066 Uiso 1 1 calc R U . . .
H70B H 0.739231 0.254081 0.756420 0.066 Uiso 1 1 calc R U . . .
H70C H 0.760192 0.355306 0.736998 0.066 Uiso 1 1 calc R U . . .
C71 C 0.1002(2) 0.12300(18) 0.36174(15) 0.0624(7) Uani 1 1 d . . . . .
C72 C 0.0386(2) 0.06137(18) 0.40595(15) 0.0701(8) Uani 1 1 d . . . . .
H72A H -0.034476 0.078562 0.387981 0.105 Uiso 1 1 calc R U . . .
H72B H 0.036554 0.065274 0.452549 0.105 Uiso 1 1 calc R U . . .
H72C H 0.071620 -0.001737 0.407481 0.105 Uiso 1 1 calc R U . . .
N1 N 0.37557(11) 0.42070(9) 0.87096(7) 0.0241(3) Uani 1 1 d . . . . .
C31A C 0.4555(4) 0.8976(4) 0.5887(3) 0.0524(14) Uani 0.540(4) 1 d D U P C 1
H31A H 0.491873 0.941722 0.555378 0.079 Uiso 0.540(4) 1 calc R U P C 1
H31B H 0.497438 0.834933 0.595520 0.079 Uiso 0.540(4) 1 calc R U P C 1
H31C H 0.448192 0.909492 0.632746 0.079 Uiso 0.540(4) 1 calc R U P C 1
C32A C 0.3464(4) 0.9019(4) 0.49266(19) 0.0574(14) Uani 0.540(4) 1 d D . P C 1
H32A H 0.271894 0.915587 0.477997 0.086 Uiso 0.540(4) 1 calc R U P C 1
H32B H 0.382204 0.839826 0.493051 0.086 Uiso 0.540(4) 1 calc R U P C 1
H32C H 0.383307 0.946675 0.460488 0.086 Uiso 0.540(4) 1 calc R U P C 1
C33A C 0.2900(4) 1.0179(3) 0.5511(2) 0.0584(12) Uani 0.540(4) 1 d D . P C 1
H33A H 0.326357 1.057884 0.514036 0.088 Uiso 0.540(4) 1 calc R U P C 1
H33B H 0.294514 1.030991 0.593948 0.088 Uiso 0.540(4) 1 calc R U P C 1
H33C H 0.214747 1.029446 0.538775 0.088 Uiso 0.540(4) 1 calc R U P C 1
C31B C 0.4412(4) 0.8289(4) 0.5353(3) 0.0677(16) Uani 0.460(4) 1 d D . P C 2
H31D H 0.404032 0.796077 0.515354 0.101 Uiso 0.460(4) 1 calc R U P C 2
H31E H 0.484495 0.784851 0.574633 0.101 Uiso 0.460(4) 1 calc R U P C 2
H31F H 0.487666 0.860746 0.500380 0.101 Uiso 0.460(4) 1 calc R U P C 2
C32B C 0.2855(4) 0.9624(4) 0.5030(2) 0.0522(14) Uani 0.460(4) 1 d D . P C 2
H32D H 0.330421 0.994231 0.466780 0.078 Uiso 0.460(4) 1 calc R U P C 2
H32E H 0.228217 1.007825 0.514949 0.078 Uiso 0.460(4) 1 calc R U P C 2
H32F H 0.254102 0.922917 0.486242 0.078 Uiso 0.460(4) 1 calc R U P C 2
C33B C 0.4177(7) 0.9471(6) 0.5921(3) 0.087(3) Uani 0.460(4) 1 d D U P C 2
H33D H 0.467730 0.973158 0.556895 0.131 Uiso 0.460(4) 1 calc R U P C 2
H33E H 0.457966 0.898894 0.631029 0.131 Uiso 0.460(4) 1 calc R U P C 2
H33F H 0.373279 0.995660 0.608148 0.131 Uiso 0.460(4) 1 calc R U P C 2
N4 N 0.06014(11) 0.57336(10) 0.80132(7) 0.0267(3) Uani 1 1 d . . . . .
N5 N 0.34361(10) 0.46234(10) 0.67110(7) 0.0258(3) Uani 1 1 d . . . . .
N6 N 0.28302(11) 0.33264(10) 0.72230(7) 0.0270(3) Uani 1 1 d . . . . .
N7 N 0.23777(12) 0.26313(11) 0.72694(8) 0.0341(3) Uani 1 1 d . . . . .
N8 N 0.24393(12) 0.21845(11) 0.79382(8) 0.0329(3) Uani 1 1 d . . . . .
N9 N 0.42121(10) 0.55671(10) 0.75215(7) 0.0265(3) Uani 1 1 d . . . . .
N10 N 0.51851(11) 0.38040(10) 0.76059(7) 0.0265(3) Uani 1 1 d . . . . .
N11 N 0.1486(2) 0.17204(17) 0.32707(15) 0.0837(8) Uani 1 1 d . . . . .
C64A C 0.6242(5) 0.1405(4) 0.67272(19) 0.0792(17) Uani 0.630(5) 1 d D . P D 1
H64A H 0.623029 0.127993 0.629347 0.119 Uiso 0.630(5) 1 calc R U P D 1
H64B H 0.697674 0.139516 0.682933 0.119 Uiso 0.630(5) 1 calc R U P D 1
H64C H 0.578465 0.201217 0.668425 0.119 Uiso 0.630(5) 1 calc R U P D 1
C65A C 0.4666(3) 0.0723(4) 0.7105(2) 0.0665(14) Uani 0.630(5) 1 d D . P D 1
H65A H 0.468793 0.059084 0.667166 0.100 Uiso 0.630(5) 1 calc R U P D 1
H65B H 0.423044 0.134334 0.704298 0.100 Uiso 0.630(5) 1 calc R U P D 1
H65C H 0.435104 0.027322 0.746729 0.100 Uiso 0.630(5) 1 calc R U P D 1
C66A C 0.6490(5) -0.0267(4) 0.7338(3) 0.089(2) Uani 0.630(5) 1 d D . P D 1
H66A H 0.644679 -0.035176 0.689212 0.133 Uiso 0.630(5) 1 calc R U P D 1
H66B H 0.621912 -0.074739 0.770119 0.133 Uiso 0.630(5) 1 calc R U P D 1
H66C H 0.723625 -0.030699 0.743621 0.133 Uiso 0.630(5) 1 calc R U P D 1
C64B C 0.5305(7) 0.1572(5) 0.6801(3) 0.072(2) Uani 0.370(5) 1 d D . P D 2
H64D H 0.529299 0.150147 0.634664 0.108 Uiso 0.370(5) 1 calc R U P D 2
H64E H 0.571309 0.203241 0.677333 0.108 Uiso 0.370(5) 1 calc R U P D 2
H64F H 0.457050 0.177357 0.694649 0.108 Uiso 0.370(5) 1 calc R U P D 2
C65B C 0.6962(6) 0.0340(9) 0.7061(5) 0.120(4) Uani 0.370(5) 1 d D . P D 2
H65D H 0.731465 -0.024427 0.739714 0.179 Uiso 0.370(5) 1 calc R U P D 2
H65E H 0.737653 0.080359 0.700843 0.179 Uiso 0.370(5) 1 calc R U P D 2
H65F H 0.691615 0.025375 0.661538 0.179 Uiso 0.370(5) 1 calc R U P D 2
C66B C 0.5193(9) -0.0061(7) 0.7474(4) 0.103(4) Uani 0.370(5) 1 d D . P D 2
H66D H 0.454005 0.011009 0.772366 0.154 Uiso 0.370(5) 1 calc R U P D 2
H66E H 0.562388 -0.065062 0.775869 0.154 Uiso 0.370(5) 1 calc R U P D 2
H66F H 0.500014 -0.011936 0.704216 0.154 Uiso 0.370(5) 1 calc R U P D 2
C4 C 0.35386(15) 0.39921(13) 1.01125(8) 0.0325(4) Uani 1 1 d . . . . .
H4 H 0.347550 0.390924 1.059163 0.039 Uiso 1 1 calc R U . . .
C5 C 0.26715(14) 0.44505(12) 0.96800(8) 0.0303(4) Uani 1 1 d . . . . .
H5 H 0.199821 0.469600 0.984705 0.036 Uiso 1 1 calc R U . . .
C6 C 0.28305(13) 0.45341(11) 0.89956(8) 0.0244(3) Uani 1 1 d . . . . .
C7 C 0.22618(12) 0.50768(11) 0.78144(8) 0.0232(3) Uani 1 1 d . . . . .
C8 C -0.05242(13) 0.62232(13) 0.79441(9) 0.0355(4) Uani 1 1 d . . . . .
H8A H -0.058632 0.684654 0.761570 0.053 Uiso 1 1 calc R U . . .
H8B H -0.080105 0.625756 0.839402 0.053 Uiso 1 1 calc R U . . .
H8C H -0.093874 0.589328 0.777635 0.053 Uiso 1 1 calc R U . . .
C9 C 0.12950(12) 0.55931(11) 0.74994(8) 0.0248(3) Uani 1 1 d . . . . .
C10 C 0.09343(12) 0.59589(12) 0.67689(8) 0.0272(3) Uani 1 1 d . . . . .
C11 C 0.11276(12) 0.67788(12) 0.63183(8) 0.0286(4) Uani 1 1 d . . . . .
P1_1 P 0.00833(11) 0.84466(10) 0.34193(7) 0.0427(3) Uani 0.753(3) 1 d D U P E 1
F1_1 F 0.0787(2) 0.92011(17) 0.31183(15) 0.0587(6) Uani 0.753(3) 1 d D U P E 1
F2_1 F 0.0241(3) 0.8207(2) 0.27156(14) 0.0702(8) Uani 0.753(3) 1 d D U P E 1
F3_1 F -0.0635(3) 0.7699(2) 0.37152(16) 0.0542(7) Uani 0.753(3) 1 d D U P E 1
F4_1 F -0.0083(2) 0.86804(18) 0.41206(11) 0.0504(5) Uani 0.753(3) 1 d D U P E 1
F5_1 F 0.1120(2) 0.7667(2) 0.37211(16) 0.0599(7) Uani 0.753(3) 1 d D U P E 1
F6_1 F -0.09693(18) 0.92041(15) 0.31059(12) 0.0607(6) Uani 0.753(3) 1 d D U P E
1
P1_2 P 0.9558(8) 0.8498(4) 0.3569(3) 0.076(2) Uani 0.183(3) 1 d D U P F 2
F1_2 F 0.9758(12) 0.8307(10) 0.2849(5) 0.080(3) Uani 0.183(3) 1 d D U P F 2
F2_2 F 0.9088(14) 0.7590(9) 0.3908(6) 0.072(4) Uani 0.183(3) 1 d D U P F 2
F3_2 F 0.9410(13) 0.8701(8) 0.4278(5) 0.096(4) Uani 0.183(3) 1 d D U P F 2
F4_2 F 1.0087(14) 0.9383(7) 0.3242(6) 0.111(4) Uani 0.183(3) 1 d D U P F 2
F5_2 F 1.0748(11) 0.7872(9) 0.3834(7) 0.087(4) Uani 0.183(3) 1 d D U P F 2
F6_2 F 0.8423(11) 0.9121(8) 0.3286(6) 0.103(4) Uani 0.183(3) 1 d D U P F 2
P1_3 P 0.72899(12) 0.47399(10) 0.85363(8) 0.0347(3) Uani 0.777(4) 1 d D U P G 1
F1_3 F 0.76957(14) 0.44221(17) 0.93117(10) 0.0490(6) Uani 0.777(4) 1 d D U P G
1
F2_3 F 0.7159(5) 0.3719(3) 0.86508(19) 0.0454(6) Uani 0.777(4) 1 d D U P G 1
F3_3 F 0.68842(18) 0.50605(13) 0.77605(10) 0.0487(5) Uani 0.777(4) 1 d D U P G
1
F4_3 F 0.74046(13) 0.57696(12) 0.84224(11) 0.0472(6) Uani 0.777(4) 1 d D U P G
1
F5_3 F 0.60804(19) 0.5023(3) 0.87785(16) 0.0400(6) Uani 0.777(4) 1 d D U P G 1
F6_3 F 0.8498(2) 0.4480(2) 0.82849(17) 0.0500(7) Uani 0.777(4) 1 d D U P G 1
P1_4 P 0.7498(5) 0.4504(5) 0.8701(3) 0.0467(12) Uani 0.223(4) 1 d D U P G 2
F1_4 F 0.7764(6) 0.3833(7) 0.9459(3) 0.070(2) Uani 0.223(4) 1 d D U P G 2
F2_4 F 0.6314(8) 0.4859(11) 0.8942(6) 0.055(3) Uani 0.223(4) 1 d D U P G 2
F3_4 F 0.7258(8) 0.5250(7) 0.7915(4) 0.087(3) Uani 0.223(4) 1 d D U P G 2
F4_4 F 0.8675(8) 0.4143(8) 0.8457(5) 0.053(3) Uani 0.223(4) 1 d D U P G 2
F5_4 F 0.7887(7) 0.5275(6) 0.8900(5) 0.072(3) Uani 0.223(4) 1 d D U P G 2
F6_4 F 0.7081(18) 0.3781(10) 0.8488(8) 0.068(4) Uani 0.223(4) 1 d D U P G 2
P1_5 P 0.0301(13) 0.8688(10) 0.3454(7) 0.067(4) Uani 0.064(2) 1 d D U P H 3
F1_5 F -0.0748(17) 0.9452(12) 0.3516(12) 0.075(6) Uani 0.064(2) 1 d D U P H 3
F2_5 F 0.086(2) 0.9492(15) 0.3018(18) 0.068(6) Uani 0.064(2) 1 d D U P H 3
F3_5 F 0.1267(17) 0.7892(14) 0.3371(12) 0.077(6) Uani 0.064(2) 1 d D U P H 3
F4_5 F -0.029(2) 0.7884(14) 0.3935(16) 0.089(6) Uani 0.064(2) 1 d D U P H 3
F5_5 F 0.074(2) 0.8596(17) 0.4174(10) 0.092(6) Uani 0.064(2) 1 d D U P H 3
F6_5 F -0.022(2) 0.8750(18) 0.2739(10) 0.072(6) Uani 0.064(2) 1 d D U P H 3


_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
C1 F3 1.326(2) . ?
C1 F1 1.334(2) . ?
C1 F2 1.344(2) . ?
C1 C3 1.492(2) . ?
Fe1 C40 1.9108(17) . ?
Fe1 C7 1.9210(16) . ?
Fe1 N9 1.9663(14) . ?
Fe1 N10 1.9683(14) . ?
Fe1 N5 1.9906(13) . ?
Fe1 N1 2.0010(13) . ?
N2 N3 1.3394(18) . ?
N2 C7 1.3692(19) . ?
N2 C6 1.4026(19) . ?
N3 N4 1.3216(18) . ?
C2 N1 1.342(2) . ?
C2 C3 1.392(2) . ?
C12 C13 1.361(2) . ?
C12 C11 1.425(2) . ?
C13 C14 1.415(2) . ?
C14 C19 1.417(2) . ?
C14 C15 1.423(2) . ?
C15 C16 1.416(2) . ?
C15 C10 1.428(2) . ?
C16 C17 1.369(2) . ?
C17 C18 1.417(3) . ?
C18 C19 1.354(3) . ?
C20 C21 1.390(2) . ?
C20 C25 1.409(2) . ?
C20 C11 1.494(2) . ?
C21 C22 1.389(2) . ?
C22 C23 1.392(2) . ?
C22 C26 1.536(2) . ?
C23 C24 1.393(3) . ?
C24 C25 1.389(3) . ?
C24 C30 1.539(2) . ?
C26 C28 1.534(2) . ?
C26 C29 1.537(2) . ?
C26 C27 1.540(2) . ?
C3 C4 1.383(2) . ?
C30 C32B 1.425(5) . ?
C30 C31A 1.466(5) . ?
C30 C33B 1.467(6) . ?
C30 C32A 1.473(4) . ?
C30 C33A 1.677(5) . ?
C30 C31B 1.712(6) . ?
C34 F6A 1.222(8) . ?
C34 F3A 1.295(3) . ?
C34 F2A 1.338(3) . ?
C34 F4A 1.345(7) . ?
C34 F1A 1.360(3) . ?
C34 F5A 1.387(8) . ?
C34 C36 1.499(3) . ?
C35 N5 1.350(2) . ?
C35 C36 1.385(2) . ?
C36 C37 1.388(3) . ?
C37 C38 1.385(3) . ?
C38 C39 1.379(2) . ?
C39 N5 1.349(2) . ?
C39 N6 1.400(2) . ?
C40 N6 1.3784(19) . ?
C40 C41 1.392(2) . ?
C41 N8 1.374(2) . ?
C41 C43 1.483(2) . ?
C42 N8 1.469(2) . ?
C43 C44 1.392(2) . ?
C43 C48 1.431(2) . ?
C44 C45 1.430(2) . ?
C44 C53 1.494(2) . ?
C45 C46 1.361(2) . ?
C46 C47 1.408(3) . ?
C47 C52 1.417(3) . ?
C47 C48 1.427(2) . ?
C48 C49 1.418(2) . ?
C49 C50 1.366(3) . ?
C50 C51 1.408(3) . ?
C51 C52 1.365(3) . ?
C53 C54 1.397(2) . ?
C53 C58 1.398(2) . ?
C54 C55 1.395(2) . ?
C55 C56 1.399(3) . ?
C55 C59 1.539(3) . ?
C56 C57 1.401(3) . ?
C57 C58 1.387(3) . ?
C57 C63 1.541(3) . ?
C59 C61B 1.435(10) . ?
C59 C60A 1.474(3) . ?
C59 C62A 1.531(3) . ?
C59 C61A 1.549(3) . ?
C59 C60B 1.683(9) . ?
C59 C62B 1.714(11) . ?
C63 C66B 1.496(7) . ?
C63 C64B 1.507(6) . ?
C63 C66A 1.508(5) . ?
C63 C64A 1.542(5) . ?
C63 C65B 1.545(7) . ?
C63 C65A 1.558(4) . ?
C67 N9 1.142(2) . ?
C67 C68 1.456(2) . ?
C69 N10 1.136(2) . ?
C69 C70 1.461(2) . ?
C71 N11 1.135(3) . ?
C71 C72 1.437(4) . ?
N1 C6 1.354(2) . ?
N4 C9 1.3709(19) . ?
N4 C8 1.464(2) . ?
N6 N7 1.3363(19) . ?
N7 N8 1.319(2) . ?
C4 C5 1.379(2) . ?
C5 C6 1.374(2) . ?
C7 C9 1.387(2) . ?
C9 C10 1.487(2) . ?
C10 C11 1.384(2) . ?
P1_1 F5_1 1.588(2) . ?
P1_1 F6_1 1.593(2) . ?
P1_1 F4_1 1.594(2) . ?
P1_1 F1_1 1.600(2) . ?
P1_1 F3_1 1.603(2) . ?
P1_1 F2_1 1.604(2) . ?
P1_2 F3_2 1.585(9) . ?
P1_2 F6_2 1.585(10) . ?
P1_2 F1_2 1.601(9) . ?
P1_2 F2_2 1.609(9) . ?
P1_2 F4_2 1.622(9) . ?
P1_2 F5_2 1.635(10) . ?
P1_3 F1_3 1.5944(19) . ?
P1_3 F3_3 1.595(2) . ?
P1_3 F2_3 1.601(3) . ?
P1_3 F6_3 1.601(2) . ?
P1_3 F5_3 1.602(2) . ?
P1_3 F4_3 1.609(2) . ?
P1_4 F6_4 1.568(11) . ?
P1_4 F1_4 1.575(7) . ?
P1_4 F4_4 1.591(9) . ?
P1_4 F2_4 1.595(9) . ?
P1_4 F5_4 1.604(8) . ?
P1_4 F3_4 1.653(8) . ?
P1_5 F5_5 1.577(13) . ?
P1_5 F2_5 1.582(13) . ?
P1_5 F3_5 1.590(12) . ?
P1_5 F1_5 1.614(12) . ?
P1_5 F6_5 1.629(13) . ?
P1_5 F4_5 1.631(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F3 C1 F1 107.69(16) . . ?
F3 C1 F2 106.58(16) . . ?
F1 C1 F2 105.69(15) . . ?
F3 C1 C3 113.76(15) . . ?
F1 C1 C3 111.26(16) . . ?
F2 C1 C3 111.41(16) . . ?
C40 Fe1 C7 89.23(7) . . ?
C40 Fe1 N9 177.96(6) . . ?
C7 Fe1 N9 90.58(6) . . ?
C40 Fe1 N10 92.44(6) . . ?
C7 Fe1 N10 177.27(6) . . ?
N9 Fe1 N10 87.82(6) . . ?
C40 Fe1 N5 81.79(6) . . ?
C7 Fe1 N5 92.59(6) . . ?
N9 Fe1 N5 96.19(6) . . ?
N10 Fe1 N5 89.78(5) . . ?
C40 Fe1 N1 92.52(6) . . ?
C7 Fe1 N1 81.72(6) . . ?
N9 Fe1 N1 89.46(5) . . ?
N10 Fe1 N1 96.06(6) . . ?
N5 Fe1 N1 172.03(5) . . ?
N3 N2 C7 116.91(13) . . ?
N3 N2 C6 122.99(13) . . ?
C7 N2 C6 120.09(14) . . ?
N4 N3 N2 101.09(12) . . ?
N1 C2 C3 121.33(16) . . ?
C13 C12 C11 121.72(17) . . ?
C12 C13 C14 121.14(16) . . ?
C13 C14 C19 122.28(16) . . ?
C13 C14 C15 118.60(16) . . ?
C19 C14 C15 119.12(17) . . ?
C16 C15 C14 118.28(16) . . ?
C16 C15 C10 122.77(15) . . ?
C14 C15 C10 118.95(16) . . ?
C17 C16 C15 121.04(16) . . ?
C16 C17 C18 120.26(18) . . ?
C19 C18 C17 119.99(17) . . ?
C18 C19 C14 121.24(17) . . ?
C21 C20 C25 117.76(16) . . ?
C21 C20 C11 122.32(14) . . ?
C25 C20 C11 119.76(15) . . ?
C22 C21 C20 122.55(15) . . ?
C21 C22 C23 117.95(16) . . ?
C21 C22 C26 119.11(15) . . ?
C23 C22 C26 122.94(16) . . ?
C22 C23 C24 121.69(17) . . ?
C25 C24 C23 118.83(16) . . ?
C25 C24 C30 121.43(17) . . ?
C23 C24 C30 119.68(18) . . ?
C24 C25 C20 121.18(17) . . ?
C28 C26 C22 109.50(15) . . ?
C28 C26 C29 108.83(16) . . ?
C22 C26 C29 112.34(14) . . ?
C28 C26 C27 109.14(14) . . ?
C22 C26 C27 108.85(15) . . ?
C29 C26 C27 108.13(15) . . ?
C4 C3 C2 120.47(16) . . ?
C4 C3 C1 118.53(15) . . ?
C2 C3 C1 120.94(16) . . ?
C32B C30 C33B 120.8(4) . . ?
C31A C30 C32A 115.7(3) . . ?
C32B C30 C24 110.1(2) . . ?
C31A C30 C24 111.6(3) . . ?
C33B C30 C24 113.1(3) . . ?
C32A C30 C24 115.3(2) . . ?
C31A C30 C33A 103.4(3) . . ?
C32A C30 C33A 102.7(3) . . ?
C24 C30 C33A 106.4(2) . . ?
C32B C30 C31B 104.5(3) . . ?
C33B C30 C31B 101.9(4) . . ?
C24 C30 C31B 104.4(2) . . ?
F3A C34 F2A 108.6(2) . . ?
F6A C34 F4A 110.6(7) . . ?
F3A C34 F1A 107.6(3) . . ?
F2A C34 F1A 104.2(2) . . ?
F6A C34 F5A 104.3(7) . . ?
F4A C34 F5A 101.0(6) . . ?
F6A C34 C36 119.0(7) . . ?
F3A C34 C36 114.0(2) . . ?
F2A C34 C36 111.66(17) . . ?
F4A C34 C36 112.8(3) . . ?
F1A C34 C36 110.3(3) . . ?
F5A C34 C36 107.1(5) . . ?
N5 C35 C36 121.73(17) . . ?
C35 C36 C37 120.18(17) . . ?
C35 C36 C34 120.05(17) . . ?
C37 C36 C34 119.77(16) . . ?
C38 C37 C36 119.00(16) . . ?
C39 C38 C37 116.95(17) . . ?
N5 C39 C38 125.50(16) . . ?
N5 C39 N6 110.72(13) . . ?
C38 C39 N6 123.77(16) . . ?
N6 C40 C41 101.11(14) . . ?
N6 C40 Fe1 112.19(11) . . ?
C41 C40 Fe1 146.54(12) . . ?
N8 C41 C40 106.71(14) . . ?
N8 C41 C43 122.38(15) . . ?
C40 C41 C43 130.89(15) . . ?
C44 C43 C48 121.27(15) . . ?
C44 C43 C41 121.82(15) . . ?
C48 C43 C41 116.84(15) . . ?
C43 C44 C45 117.74(16) . . ?
C43 C44 C53 125.31(15) . . ?
C45 C44 C53 116.94(15) . . ?
C46 C45 C44 121.85(17) . . ?
C45 C46 C47 121.29(16) . . ?
C46 C47 C52 122.24(17) . . ?
C46 C47 C48 118.67(17) . . ?
C52 C47 C48 119.08(18) . . ?
C49 C48 C47 118.02(17) . . ?
C49 C48 C43 122.92(16) . . ?
C47 C48 C43 119.03(16) . . ?
C50 C49 C48 121.41(18) . . ?
C49 C50 C51 120.34(19) . . ?
C52 C51 C50 120.03(19) . . ?
C51 C52 C47 121.09(19) . . ?
C54 C53 C58 118.40(17) . . ?
C54 C53 C44 118.85(16) . . ?
C58 C53 C44 122.68(16) . . ?
C55 C54 C53 121.80(17) . . ?
C54 C55 C56 117.80(18) . . ?
C54 C55 C59 120.47(17) . . ?
C56 C55 C59 121.70(17) . . ?
C55 C56 C57 121.94(18) . . ?
C58 C57 C56 118.22(18) . . ?
C58 C57 C63 121.11(19) . . ?
C56 C57 C63 120.67(19) . . ?
C57 C58 C53 121.69(18) . . ?
C60A C59 C62A 111.4(2) . . ?
C61B C59 C55 118.5(4) . . ?
C60A C59 C55 109.98(17) . . ?
C62A C59 C55 109.99(18) . . ?
C60A C59 C61A 111.4(2) . . ?
C62A C59 C61A 107.03(18) . . ?
C55 C59 C61A 106.92(16) . . ?
C61B C59 C60B 104.7(6) . . ?
C55 C59 C60B 117.7(3) . . ?
C61B C59 C62B 105.3(7) . . ?
C55 C59 C62B 114.4(4) . . ?
C60B C59 C62B 92.6(6) . . ?
C66B C63 C64B 114.4(5) . . ?
C66B C63 C57 106.3(3) . . ?
C64B C63 C57 106.1(3) . . ?
C66A C63 C57 111.9(2) . . ?
C66A C63 C64A 108.5(3) . . ?
C57 C63 C64A 108.4(2) . . ?
C66B C63 C65B 111.6(5) . . ?
C64B C63 C65B 108.6(5) . . ?
C57 C63 C65B 109.6(4) . . ?
C66A C63 C65A 107.6(3) . . ?
C57 C63 C65A 114.4(2) . . ?
C64A C63 C65A 105.8(3) . . ?
N9 C67 C68 178.53(19) . . ?
N10 C69 C70 178.5(2) . . ?
N11 C71 C72 179.6(4) . . ?
C2 N1 C6 116.43(14) . . ?
C2 N1 Fe1 128.26(12) . . ?
C6 N1 Fe1 115.30(10) . . ?
N3 N4 C9 113.76(13) . . ?
N3 N4 C8 118.55(14) . . ?
C9 N4 C8 127.69(14) . . ?
C39 N5 C35 116.63(14) . . ?
C39 N5 Fe1 115.52(11) . . ?
C35 N5 Fe1 127.85(12) . . ?
N7 N6 C40 116.87(14) . . ?
N7 N6 C39 123.70(13) . . ?
C40 N6 C39 119.42(14) . . ?
N8 N7 N6 101.31(13) . . ?
N7 N8 C41 113.95(14) . . ?
N7 N8 C42 118.16(14) . . ?
C41 N8 C42 127.89(15) . . ?
C67 N9 Fe1 169.25(13) . . ?
C69 N10 Fe1 170.84(14) . . ?
C5 C4 C3 119.10(15) . . ?
C6 C5 C4 116.64(17) . . ?
N1 C6 C5 126.02(15) . . ?
N1 C6 N2 110.57(13) . . ?
C5 C6 N2 123.39(15) . . ?
N2 C7 C9 101.37(13) . . ?
N2 C7 Fe1 112.17(11) . . ?
C9 C7 Fe1 146.43(12) . . ?
N4 C9 C7 106.82(13) . . ?
N4 C9 C10 120.50(14) . . ?
C7 C9 C10 132.67(15) . . ?
C11 C10 C15 121.54(15) . . ?
C11 C10 C9 121.99(15) . . ?
C15 C10 C9 116.46(14) . . ?
C10 C11 C12 118.01(16) . . ?
C10 C11 C20 124.33(15) . . ?
C12 C11 C20 117.64(15) . . ?
F5_1 P1_1 F6_1 177.97(18) . . ?
F5_1 P1_1 F4_1 91.02(16) . . ?
F6_1 P1_1 F4_1 90.44(15) . . ?
F5_1 P1_1 F1_1 91.21(16) . . ?
F6_1 P1_1 F1_1 90.18(13) . . ?
F4_1 P1_1 F1_1 90.19(14) . . ?
F5_1 P1_1 F3_1 89.51(18) . . ?
F6_1 P1_1 F3_1 89.09(16) . . ?
F4_1 P1_1 F3_1 89.96(14) . . ?
F1_1 P1_1 F3_1 179.26(18) . . ?
F5_1 P1_1 F2_1 89.15(17) . . ?
F6_1 P1_1 F2_1 89.38(15) . . ?
F4_1 P1_1 F2_1 179.46(17) . . ?
F1_1 P1_1 F2_1 90.32(17) . . ?
F3_1 P1_1 F2_1 89.53(17) . . ?
F3_2 P1_2 F6_2 93.4(7) . . ?
F3_2 P1_2 F1_2 177.4(8) . . ?
F6_2 P1_2 F1_2 88.1(6) . . ?
F3_2 P1_2 F2_2 90.5(7) . . ?
F6_2 P1_2 F2_2 92.8(8) . . ?
F1_2 P1_2 F2_2 91.5(7) . . ?
F3_2 P1_2 F4_2 89.3(6) . . ?
F6_2 P1_2 F4_2 89.9(7) . . ?
F1_2 P1_2 F4_2 88.7(7) . . ?
F2_2 P1_2 F4_2 177.3(9) . . ?
F3_2 P1_2 F5_2 88.1(7) . . ?
F6_2 P1_2 F5_2 177.9(8) . . ?
F1_2 P1_2 F5_2 90.3(7) . . ?
F2_2 P1_2 F5_2 88.7(8) . . ?
F4_2 P1_2 F5_2 88.6(8) . . ?
F1_3 P1_3 F3_3 179.85(15) . . ?
F1_3 P1_3 F2_3 89.96(15) . . ?
F3_3 P1_3 F2_3 90.19(16) . . ?
F1_3 P1_3 F6_3 90.06(14) . . ?
F3_3 P1_3 F6_3 89.95(15) . . ?
F2_3 P1_3 F6_3 90.3(3) . . ?
F1_3 P1_3 F5_3 90.47(14) . . ?
F3_3 P1_3 F5_3 89.52(14) . . ?
F2_3 P1_3 F5_3 90.8(3) . . ?
F6_3 P1_3 F5_3 178.79(19) . . ?
F1_3 P1_3 F4_3 90.19(13) . . ?
F3_3 P1_3 F4_3 89.65(11) . . ?
F2_3 P1_3 F4_3 179.3(3) . . ?
F6_3 P1_3 F4_3 90.46(15) . . ?
F5_3 P1_3 F4_3 88.44(17) . . ?
F6_4 P1_4 F1_4 93.1(7) . . ?
F6_4 P1_4 F4_4 90.7(11) . . ?
F1_4 P1_4 F4_4 90.8(5) . . ?
F6_4 P1_4 F2_4 88.7(11) . . ?
F1_4 P1_4 F2_4 89.3(6) . . ?
F4_4 P1_4 F2_4 179.4(9) . . ?
F6_4 P1_4 F5_4 177.6(9) . . ?
F1_4 P1_4 F5_4 88.8(5) . . ?
F4_4 P1_4 F5_4 90.7(6) . . ?
F2_4 P1_4 F5_4 89.9(7) . . ?
F6_4 P1_4 F3_4 90.4(7) . . ?
F1_4 P1_4 F3_4 176.5(6) . . ?
F4_4 P1_4 F3_4 88.6(5) . . ?
F2_4 P1_4 F3_4 91.4(6) . . ?
F5_4 P1_4 F3_4 87.8(6) . . ?
F5_5 P1_5 F2_5 96(2) . . ?
F5_5 P1_5 F3_5 91.5(11) . . ?
F2_5 P1_5 F3_5 94.4(11) . . ?
F5_5 P1_5 F1_5 92.1(11) . . ?
F2_5 P1_5 F1_5 88.9(11) . . ?
F3_5 P1_5 F1_5 174.9(14) . . ?
F5_5 P1_5 F6_5 175.8(18) . . ?
F2_5 P1_5 F6_5 88.2(19) . . ?
F3_5 P1_5 F6_5 90.0(11) . . ?
F1_5 P1_5 F6_5 86.3(11) . . ?
F5_5 P1_5 F4_5 81.9(19) . . ?
F2_5 P1_5 F4_5 176.9(19) . . ?
F3_5 P1_5 F4_5 87.6(11) . . ?
F1_5 P1_5 F4_5 89.3(11) . . ?
F6_5 P1_5 F4_5 94.2(18) . . ?

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 -0.40(18) . . . . ?
C6 N2 N3 N4 179.08(14) . . . . ?
C11 C12 C13 C14 -1.4(3) . . . . ?
C12 C13 C14 C19 179.55(18) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C13 C14 C15 C16 -178.46(16) . . . . ?
C19 C14 C15 C16 1.9(2) . . . . ?
C13 C14 C15 C10 1.7(2) . . . . ?
C19 C14 C15 C10 -177.95(16) . . . . ?
C14 C15 C16 C17 0.5(3) . . . . ?
C10 C15 C16 C17 -179.73(17) . . . . ?
C15 C16 C17 C18 -2.1(3) . . . . ?
C16 C17 C18 C19 1.3(3) . . . . ?
C17 C18 C19 C14 1.1(3) . . . . ?
C13 C14 C19 C18 177.67(18) . . . . ?
C15 C14 C19 C18 -2.7(3) . . . . ?
C25 C20 C21 C22 -1.0(3) . . . . ?
C11 C20 C21 C22 -176.26(16) . . . . ?
C20 C21 C22 C23 2.1(3) . . . . ?
C20 C21 C22 C26 -178.50(16) . . . . ?
C21 C22 C23 C24 -1.2(3) . . . . ?
C26 C22 C23 C24 179.39(17) . . . . ?
C22 C23 C24 C25 -0.7(3) . . . . ?
C22 C23 C24 C30 176.48(18) . . . . ?
C23 C24 C25 C20 1.8(3) . . . . ?
C30 C24 C25 C20 -175.28(19) . . . . ?
C21 C20 C25 C24 -1.0(3) . . . . ?
C11 C20 C25 C24 174.37(17) . . . . ?
C21 C22 C26 C28 -61.8(2) . . . . ?
C23 C22 C26 C28 117.54(19) . . . . ?
C21 C22 C26 C29 177.11(16) . . . . ?
C23 C22 C26 C29 -3.5(2) . . . . ?
C21 C22 C26 C27 57.4(2) . . . . ?
C23 C22 C26 C27 -123.22(18) . . . . ?
N1 C2 C3 C4 0.8(3) . . . . ?
N1 C2 C3 C1 -176.16(15) . . . . ?
F3 C1 C3 C4 167.00(16) . . . . ?
F1 C1 C3 C4 -71.2(2) . . . . ?
F2 C1 C3 C4 46.5(2) . . . . ?
F3 C1 C3 C2 -16.0(2) . . . . ?
F1 C1 C3 C2 105.8(2) . . . . ?
F2 C1 C3 C2 -136.50(18) . . . . ?
C25 C24 C30 C32B 59.7(4) . . . . ?
C23 C24 C30 C32B -117.4(3) . . . . ?
C25 C24 C30 C31A -125.8(3) . . . . ?
C23 C24 C30 C31A 57.1(4) . . . . ?
C25 C24 C30 C33B -161.8(5) . . . . ?
C23 C24 C30 C33B 21.1(5) . . . . ?
C25 C24 C30 C32A 8.9(4) . . . . ?
C23 C24 C30 C32A -168.2(3) . . . . ?
C25 C24 C30 C33A 122.1(3) . . . . ?
C23 C24 C30 C33A -55.1(3) . . . . ?
C25 C24 C30 C31B -51.9(3) . . . . ?
C23 C24 C30 C31B 131.0(3) . . . . ?
N5 C35 C36 C37 0.3(3) . . . . ?
N5 C35 C36 C34 -179.36(17) . . . . ?
F6A C34 C36 C35 116.8(9) . . . . ?
F3A C34 C36 C35 -95.9(3) . . . . ?
F2A C34 C36 C35 27.6(4) . . . . ?
F4A C34 C36 C35 -15.2(10) . . . . ?
F1A C34 C36 C35 143.0(3) . . . . ?
F5A C34 C36 C35 -125.3(9) . . . . ?
F6A C34 C36 C37 -62.8(9) . . . . ?
F3A C34 C36 C37 84.5(3) . . . . ?
F2A C34 C36 C37 -152.0(3) . . . . ?
F4A C34 C36 C37 165.2(10) . . . . ?
F1A C34 C36 C37 -36.7(3) . . . . ?
F5A C34 C36 C37 55.0(9) . . . . ?
C35 C36 C37 C38 -0.3(3) . . . . ?
C34 C36 C37 C38 179.34(18) . . . . ?
C36 C37 C38 C39 -0.4(3) . . . . ?
C37 C38 C39 N5 1.3(3) . . . . ?
C37 C38 C39 N6 -177.42(17) . . . . ?
N6 C40 C41 N8 -2.07(17) . . . . ?
Fe1 C40 C41 N8 172.26(18) . . . . ?
N6 C40 C41 C43 179.48(18) . . . . ?
Fe1 C40 C41 C43 -6.2(4) . . . . ?
N8 C41 C43 C44 98.1(2) . . . . ?
C40 C41 C43 C44 -83.6(2) . . . . ?
N8 C41 C43 C48 -85.1(2) . . . . ?
C40 C41 C43 C48 93.2(2) . . . . ?
C48 C43 C44 C45 2.1(2) . . . . ?
C41 C43 C44 C45 178.72(15) . . . . ?
C48 C43 C44 C53 -176.73(15) . . . . ?
C41 C43 C44 C53 -0.1(3) . . . . ?
C43 C44 C45 C46 -3.4(3) . . . . ?
C53 C44 C45 C46 175.52(16) . . . . ?
C44 C45 C46 C47 1.1(3) . . . . ?
C45 C46 C47 C52 -178.41(18) . . . . ?
C45 C46 C47 C48 2.4(3) . . . . ?
C46 C47 C48 C49 177.99(16) . . . . ?
C52 C47 C48 C49 -1.2(2) . . . . ?
C46 C47 C48 C43 -3.6(2) . . . . ?
C52 C47 C48 C43 177.18(16) . . . . ?
C44 C43 C48 C49 179.67(16) . . . . ?
C41 C43 C48 C49 2.9(2) . . . . ?
C44 C43 C48 C47 1.4(2) . . . . ?
C41 C43 C48 C47 -175.43(15) . . . . ?
C47 C48 C49 C50 0.9(3) . . . . ?
C43 C48 C49 C50 -177.45(17) . . . . ?
C48 C49 C50 C51 0.4(3) . . . . ?
C49 C50 C51 C52 -1.4(3) . . . . ?
C50 C51 C52 C47 1.1(3) . . . . ?
C46 C47 C52 C51 -178.90(19) . . . . ?
C48 C47 C52 C51 0.3(3) . . . . ?
C43 C44 C53 C54 143.46(18) . . . . ?
C45 C44 C53 C54 -35.4(2) . . . . ?
C43 C44 C53 C58 -39.7(3) . . . . ?
C45 C44 C53 C58 141.48(18) . . . . ?
C58 C53 C54 C55 -2.0(3) . . . . ?
C44 C53 C54 C55 174.99(16) . . . . ?
C53 C54 C55 C56 3.9(3) . . . . ?
C53 C54 C55 C59 -174.18(17) . . . . ?
C54 C55 C56 C57 -2.4(3) . . . . ?
C59 C55 C56 C57 175.66(19) . . . . ?
C55 C56 C57 C58 -1.0(3) . . . . ?
C55 C56 C57 C63 179.1(2) . . . . ?
C56 C57 C58 C53 3.1(3) . . . . ?
C63 C57 C58 C53 -177.07(19) . . . . ?
C54 C53 C58 C57 -1.6(3) . . . . ?
C44 C53 C58 C57 -178.47(17) . . . . ?
C54 C55 C59 C61B 113.1(6) . . . . ?
C56 C55 C59 C61B -64.9(6) . . . . ?
C54 C55 C59 C60A -73.8(2) . . . . ?
C56 C55 C59 C60A 108.2(2) . . . . ?
C54 C55 C59 C62A 163.18(19) . . . . ?
C56 C55 C59 C62A -14.8(3) . . . . ?
C54 C55 C59 C61A 47.3(3) . . . . ?
C56 C55 C59 C61A -130.7(2) . . . . ?
C54 C55 C59 C60B -14.6(5) . . . . ?
C56 C55 C59 C60B 167.4(5) . . . . ?
C54 C55 C59 C62B -121.7(5) . . . . ?
C56 C55 C59 C62B 60.3(6) . . . . ?
C58 C57 C63 C66B -56.7(6) . . . . ?
C56 C57 C63 C66B 123.2(5) . . . . ?
C58 C57 C63 C64B 65.5(5) . . . . ?
C56 C57 C63 C64B -114.7(4) . . . . ?
C58 C57 C63 C66A -127.2(4) . . . . ?
C56 C57 C63 C66A 52.7(4) . . . . ?
C58 C57 C63 C64A 113.2(3) . . . . ?
C56 C57 C63 C64A -66.9(3) . . . . ?
C58 C57 C63 C65B -177.4(6) . . . . ?
C56 C57 C63 C65B 2.4(6) . . . . ?
C58 C57 C63 C65A -4.5(4) . . . . ?
C56 C57 C63 C65A 175.4(3) . . . . ?
C3 C2 N1 C6 -0.2(2) . . . . ?
C3 C2 N1 Fe1 -179.56(12) . . . . ?
N2 N3 N4 C9 -1.03(17) . . . . ?
N2 N3 N4 C8 179.53(14) . . . . ?
C38 C39 N5 C35 -1.3(3) . . . . ?
N6 C39 N5 C35 177.54(14) . . . . ?
C38 C39 N5 Fe1 178.40(15) . . . . ?
N6 C39 N5 Fe1 -2.71(18) . . . . ?
C36 C35 N5 C39 0.5(2) . . . . ?
C36 C35 N5 Fe1 -179.22(13) . . . . ?
C41 C40 N6 N7 1.57(19) . . . . ?
Fe1 C40 N6 N7 -175.05(12) . . . . ?
C41 C40 N6 C39 -177.51(15) . . . . ?
Fe1 C40 N6 C39 5.87(19) . . . . ?
N5 C39 N6 N7 178.95(15) . . . . ?
C38 C39 N6 N7 -2.1(3) . . . . ?
N5 C39 N6 C40 -2.0(2) . . . . ?
C38 C39 N6 C40 176.87(16) . . . . ?
C40 N6 N7 N8 -0.33(19) . . . . ?
C39 N6 N7 N8 178.70(15) . . . . ?
N6 N7 N8 C41 -1.2(2) . . . . ?
N6 N7 N8 C42 177.92(16) . . . . ?
C40 C41 N8 N7 2.2(2) . . . . ?
C43 C41 N8 N7 -179.21(16) . . . . ?
C40 C41 N8 C42 -176.79(18) . . . . ?
C43 C41 N8 C42 1.8(3) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C1 C3 C4 C5 176.12(16) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C2 N1 C6 C5 -0.3(2) . . . . ?
Fe1 N1 C6 C5 179.16(14) . . . . ?
C2 N1 C6 N2 178.72(13) . . . . ?
Fe1 N1 C6 N2 -1.84(16) . . . . ?
C4 C5 C6 N1 0.2(3) . . . . ?
C4 C5 C6 N2 -178.72(15) . . . . ?
N3 N2 C6 N1 179.42(14) . . . . ?
C7 N2 C6 N1 -1.1(2) . . . . ?
N3 N2 C6 C5 -1.5(2) . . . . ?
C7 N2 C6 C5 177.91(16) . . . . ?
N3 N2 C7 C9 1.56(18) . . . . ?
C6 N2 C7 C9 -177.93(14) . . . . ?
N3 N2 C7 Fe1 -176.94(11) . . . . ?
C6 N2 C7 Fe1 3.57(18) . . . . ?
N3 N4 C9 C7 2.05(19) . . . . ?
C8 N4 C9 C7 -178.58(16) . . . . ?
N3 N4 C9 C10 -179.12(15) . . . . ?
C8 N4 C9 C10 0.3(3) . . . . ?
N2 C7 C9 N4 -2.00(17) . . . . ?
Fe1 C7 C9 N4 175.49(17) . . . . ?
N2 C7 C9 C10 179.37(17) . . . . ?
Fe1 C7 C9 C10 -3.1(4) . . . . ?
C16 C15 C10 C11 178.29(16) . . . . ?
C14 C15 C10 C11 -1.9(2) . . . . ?
C16 C15 C10 C9 -1.7(2) . . . . ?
C14 C15 C10 C9 178.07(15) . . . . ?
N4 C9 C10 C11 97.75(19) . . . . ?
C7 C9 C10 C11 -83.8(3) . . . . ?
N4 C9 C10 C15 -82.2(2) . . . . ?
C7 C9 C10 C15 96.3(2) . . . . ?
C15 C10 C11 C12 0.4(2) . . . . ?
C9 C10 C11 C12 -179.54(16) . . . . ?
C15 C10 C11 C20 178.89(16) . . . . ?
C9 C10 C11 C20 -1.1(3) . . . . ?
C13 C12 C11 C10 1.2(3) . . . . ?
C13 C12 C11 C20 -177.31(16) . . . . ?
C21 C20 C11 C10 -40.4(3) . . . . ?
C25 C20 C11 C10 144.46(18) . . . . ?
C21 C20 C11 C12 138.10(17) . . . . ?
C25 C20 C11 C12 -37.1(2) . . . . ?

_refine_diff_density_max         0.290
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.039




# start Validation Reply Form
_vrf_PLAT250_MBB72C2rac          
;
PROBLEM: Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    4)        6.4 Note
RESPONSE: Due to complicated disorder of the PF6 anions.
;
_vrf_PLAT213_MBB72C2rac          
;
PROBLEM: Atom C33B            has ADP max/min Ratio .....        3.1 prolat
RESPONSE: Due to disorder of the terminal t-butyl group.
;
_vrf_PLAT220_MBB72C2rac          
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        5.2 Ratio
RESPONSE: Due to disorder.
;
_vrf_PLAT222_MBB72C2rac          
;
PROBLEM: NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        5.6 Ratio
RESPONSE: Due to disorder.
;
_vrf_PLAT242_MBB72C2rac          
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C63 Check
RESPONSE: Due to disorder.
;
_vrf_PLAT911_MBB72C2rac          
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         93 Report
RESPONSE: A few reflections could not be collected using the selected
measurement strategy and the instrument.
;
_vrf_PLAT922_MBB72C2rac          
;
PROBLEM: wR2 in the CIF and FCF Differ by ...............     0.0013 Check
RESPONSE: Likely due to rounding difference in SHELXL and Checkcif.
;
_vrf_PLAT923_MBB72C2rac          
;
PROBLEM: S    Values in the CIF and FCF Differ by .......      0.013 Check
RESPONSE: Likely due to rounding difference in SHELXL and Checkcif.
;
# 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_HBB56
_database_code_depnum_ccdc_archive 'CCDC 2400043'
loop_
_audit_author_name
_audit_author_address
'Sergei Ivlev'
;Philipps University of Marburg
Germany
;
_audit_update_record             
;
2024-11-04 deposited with the CCDC.	2025-01-02 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         'C54 H40 F6 Fe N10, 2(F6 P) [+ solvent]'
_chemical_formula_sum            'C54 H40 F18 Fe N10 P2'
_chemical_formula_weight         1288.75

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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.8794(4)
_cell_length_b                   13.1256(2)
_cell_length_c                   24.0253(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.267(2)
_cell_angle_gamma                90
_cell_volume                     6203.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    49974
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      33.01

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.144
_exptl_absorpt_coefficient_mu    0.392
_shelx_estimated_absorpt_T_min   0.883
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8810
_exptl_absorpt_correction_T_max  0.9454
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;

_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 Pilatus300K
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'Genix Mo'
_diffrn_radiation_probe          x-ray
_diffrn_source_voltage           50
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'

_diffrn_ambient_temperature      100

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 824 frames, detector distance = 60 mm
;

_diffrn_reflns_number            91557
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.311
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14971
_reflns_number_gt                10398
_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.
 
 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.

 SQUEEZE algorithm was applied to eliminate the mostly diffuse electron
 density belonging to disordered solvent molecules.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image
processing, for the correction and scaling of reflection intensities and
for outlier rejection, version 2.1, Darmstadt 2022
;
_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)'
_refine_special_details          
'One PF6 anion and one CF3 group refined disordered using the DSR plugin.,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)+(0.0569P)²] 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         14971
_refine_ls_number_parameters     862
_refine_ls_number_restraints     597
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_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 0.28887(2) 0.36203(2) 0.47818(2) 0.01654(7) Uani 1 1 d . . . . .
F1 F 0.27740(7) 0.51646(10) 0.68841(5) 0.0427(3) Uani 1 1 d . . . . .
F7 F 0.32809(6) 0.76453(10) 0.39892(5) 0.0413(3) Uani 1 1 d . . . . .
F8 F 0.40459(7) 0.83215(9) 0.46786(5) 0.0417(3) Uani 1 1 d . . . . .
F9 F 0.47490(6) 0.69757(9) 0.46238(5) 0.0384(3) Uani 1 1 d . . . . .
F10 F 0.39804(8) 0.62990(11) 0.39394(7) 0.0623(4) Uani 1 1 d . . . . .
F11 F 0.43629(7) 0.79022(11) 0.38476(6) 0.0508(4) Uani 1 1 d . . . . .
F12 F 0.36581(7) 0.67314(10) 0.47697(6) 0.0507(4) Uani 1 1 d . . . . .
N1 N 0.23301(8) 0.36362(11) 0.54028(6) 0.0191(3) Uani 1 1 d . . . . .
N2 N 0.16430(8) 0.27040(11) 0.47642(6) 0.0211(3) Uani 1 1 d . . . . .
N3 N 0.10861(8) 0.21800(12) 0.45491(7) 0.0273(4) Uani 1 1 d . . . . .
N4 N 0.12319(8) 0.19447(12) 0.40467(7) 0.0261(4) Uani 1 1 d . . . . .
N5 N 0.34152(7) 0.35005(10) 0.41456(6) 0.0176(3) Uani 1 1 d . . . . .
N6 N 0.38705(8) 0.21859(11) 0.46784(6) 0.0196(3) Uani 1 1 d . . . . .
N7 N 0.43012(8) 0.14227(11) 0.48415(7) 0.0237(3) Uani 1 1 d . . . . .
N8 N 0.41089(8) 0.11679(12) 0.53272(7) 0.0251(4) Uani 1 1 d . . . . .
N9 N 0.24487(8) 0.49150(11) 0.45157(6) 0.0194(3) Uani 1 1 d . . . . .
N10 N 0.36314(8) 0.44241(11) 0.51956(6) 0.0197(3) Uani 1 1 d . . . . .
C1 C 0.21566(12) 0.47524(17) 0.68099(9) 0.0337(5) Uani 1 1 d . . . . .
F2 F 0.21087(8) 0.41855(11) 0.72668(5) 0.0532(4) Uani 1 1 d . . . . .
F3 F 0.17108(7) 0.55119(11) 0.68238(6) 0.0506(4) Uani 1 1 d . . . . .
C2 C 0.24654(10) 0.41322(13) 0.58967(7) 0.0222(4) Uani 1 1 d . . . . .
H2 H 0.288639 0.447986 0.598474 0.027 Uiso 1 1 calc R U . . .
C12 C 0.20697(11) 0.27733(15) 0.24272(8) 0.0293(4) Uani 1 1 d . . . . .
H12 H 0.186275 0.315533 0.211259 0.035 Uiso 1 1 calc R U . . .
C13 C 0.26347(11) 0.22069(16) 0.23822(9) 0.0339(5) Uani 1 1 d . . . . .
H13 H 0.283101 0.223595 0.204461 0.041 Uiso 1 1 calc R U . . .
C14 C 0.29328(11) 0.15804(16) 0.28255(9) 0.0318(5) Uani 1 1 d . . . . .
C15 C 0.26477(10) 0.15707(14) 0.33346(8) 0.0256(4) Uani 1 1 d . . . . .
C16 C 0.34996(12) 0.09399(18) 0.27800(10) 0.0422(6) Uani 1 1 d . . . . .
H16 H 0.370772 0.096063 0.244809 0.051 Uiso 1 1 calc R U . . .
C17 C 0.37488(12) 0.02957(18) 0.32067(11) 0.0462(6) Uani 1 1 d . . . . .
H17 H 0.412784 -0.012681 0.316961 0.055 Uiso 1 1 calc R U . . .
C18 C 0.34468(12) 0.02554(16) 0.37003(11) 0.0396(5) Uani 1 1 d . . . . .
H18 H 0.361383 -0.021060 0.398999 0.047 Uiso 1 1 calc R U . . .
C19 C 0.29121(11) 0.08842(14) 0.37673(9) 0.0302(5) Uani 1 1 d . . . . .
H19 H 0.271795 0.085917 0.410601 0.036 Uiso 1 1 calc R U . . .
C20 C 0.11702(10) 0.34310(14) 0.29596(8) 0.0249(4) Uani 1 1 d . . . . .
C21 C 0.11353(10) 0.41708(14) 0.33708(8) 0.0279(4) Uani 1 1 d . . . . .
H21 H 0.151549 0.427979 0.365244 0.033 Uiso 1 1 calc R U . . .
C22 C 0.05543(12) 0.47474(16) 0.33737(9) 0.0365(5) Uani 1 1 d . . . . .
H22 H 0.053876 0.525085 0.365570 0.044 Uiso 1 1 calc R U . . .
C23 C -0.00046(12) 0.45956(18) 0.29684(10) 0.0417(6) Uani 1 1 d . . . . .
H23 H -0.040411 0.499125 0.297186 0.050 Uiso 1 1 calc R U . . .
C24 C 0.00217(11) 0.38646(18) 0.25582(9) 0.0394(5) Uani 1 1 d . . . . .
H24 H -0.036165 0.375682 0.227941 0.047 Uiso 1 1 calc R U . . .
C25 C 0.06025(11) 0.32896(16) 0.25514(8) 0.0312(5) Uani 1 1 d . . . . .
H25 H 0.061609 0.279238 0.226585 0.037 Uiso 1 1 calc R U . . .
C26 C 0.36573(11) 0.46180(16) 0.27555(8) 0.0305(5) Uani 1 1 d D U . . .
F1A F 0.3621(6) 0.4082(11) 0.2280(5) 0.0345(14) Uani 0.55(3) 1 d D U P A 1
F2A F 0.4122(7) 0.5311(9) 0.2746(4) 0.052(2) Uani 0.55(3) 1 d D U P A 1
F3A F 0.3043(5) 0.5094(10) 0.2710(4) 0.051(2) Uani 0.55(3) 1 d D U P A 1
F4A F 0.3265(10) 0.5388(10) 0.2811(5) 0.053(3) Uani 0.45(3) 1 d D U P A 2
F5A F 0.3479(10) 0.4158(15) 0.2279(6) 0.047(3) Uani 0.45(3) 1 d D U P A 2
F6A F 0.4290(5) 0.5037(11) 0.2716(5) 0.0460(19) Uani 0.45(3) 1 d D U P A 2
C27 C 0.33593(9) 0.40861(13) 0.36810(7) 0.0204(4) Uani 1 1 d . . . . .
H27 H 0.303996 0.462902 0.364243 0.025 Uiso 1 1 calc R U . . .
C28 C 0.37494(10) 0.39242(14) 0.32601(8) 0.0231(4) Uani 1 1 d D U . . .
C29 C 0.42270(10) 0.31535(14) 0.33068(8) 0.0236(4) Uani 1 1 d . . . . .
H29 H 0.449920 0.304269 0.301825 0.028 Uiso 1 1 calc R U . . .
C30 C 0.43016(9) 0.25439(14) 0.37840(8) 0.0224(4) Uani 1 1 d . . . . .
H30 H 0.462801 0.201106 0.383594 0.027 Uiso 1 1 calc R U . . .
C31 C 0.38799(9) 0.27472(13) 0.41796(7) 0.0192(4) Uani 1 1 d . . . . .
C32 C 0.34059(9) 0.24295(13) 0.50302(7) 0.0199(4) Uani 1 1 d . . . . .
C33 C 0.44892(11) 0.03648(16) 0.56577(9) 0.0354(5) Uani 1 1 d . . . . .
H33A H 0.451171 -0.024021 0.542210 0.053 Uiso 1 1 calc R U . . .
H33B H 0.425997 0.019151 0.598000 0.053 Uiso 1 1 calc R U . . .
H33C H 0.495062 0.060526 0.579241 0.053 Uiso 1 1 calc R U . . .
C34 C 0.35695(9) 0.17309(14) 0.54625(8) 0.0227(4) Uani 1 1 d . . . . .
C35 C 0.32912(10) 0.16390(14) 0.60015(8) 0.0266(4) Uani 1 1 d . . . . .
C36 C 0.27201(11) 0.10549(15) 0.60522(9) 0.0319(5) Uani 1 1 d . . . . .
C37 C 0.24504(12) 0.10953(18) 0.65706(10) 0.0413(6) Uani 1 1 d . . . . .
H37 H 0.206686 0.068708 0.661436 0.050 Uiso 1 1 calc R U . . .
C38 C 0.27203(12) 0.16897(19) 0.69972(10) 0.0440(6) Uani 1 1 d . . . . .
H38 H 0.252015 0.169904 0.733322 0.053 Uiso 1 1 calc R U . . .
C39 C 0.32946(11) 0.23027(18) 0.69604(9) 0.0365(5) Uani 1 1 d . . . . .
C40 C 0.35886(10) 0.22713(15) 0.64578(8) 0.0288(4) Uani 1 1 d . . . . .
C41 C 0.35788(14) 0.2955(2) 0.74011(9) 0.0476(6) Uani 1 1 d . . . . .
H41 H 0.338752 0.296980 0.774126 0.057 Uiso 1 1 calc R U . . .
C42 C 0.41202(14) 0.3563(2) 0.73477(10) 0.0481(6) Uani 1 1 d . . . . .
H42 H 0.429676 0.400862 0.764451 0.058 Uiso 1 1 calc R U . . .
C43 C 0.44169(13) 0.35271(18) 0.68521(9) 0.0411(6) Uani 1 1 d . . . . .
H43 H 0.479890 0.394461 0.681697 0.049 Uiso 1 1 calc R U . . .
C44 C 0.41613(11) 0.28968(16) 0.64189(8) 0.0315(5) Uani 1 1 d . . . . .
H44 H 0.437052 0.287835 0.608753 0.038 Uiso 1 1 calc R U . . .
C45 C 0.23572(11) 0.04346(15) 0.55879(10) 0.0352(5) Uani 1 1 d . . . . .
C46 C 0.26876(12) -0.01825(16) 0.52362(10) 0.0403(6) Uani 1 1 d . . . . .
H46 H 0.316974 -0.022169 0.529779 0.048 Uiso 1 1 calc R U . . .
C47 C 0.23320(14) -0.07320(17) 0.48047(12) 0.0499(7) Uani 1 1 d . . . . .
H47 H 0.256863 -0.113900 0.456950 0.060 Uiso 1 1 calc R U . . .
C48 C 0.16270(15) -0.06939(19) 0.47117(13) 0.0618(8) Uani 1 1 d . . . . .
H48 H 0.138010 -0.106908 0.441131 0.074 Uiso 1 1 calc R U . . .
C49 C 0.12890(14) -0.01115(18) 0.50559(14) 0.0597(8) Uani 1 1 d . . . . .
H49 H 0.080636 -0.009022 0.499483 0.072 Uiso 1 1 calc R U . . .
C50 C 0.16430(12) 0.04442(17) 0.54904(12) 0.0463(6) Uani 1 1 d . . . . .
H50 H 0.140040 0.083883 0.572681 0.056 Uiso 1 1 calc R U . . .
C51 C 0.21943(10) 0.56807(14) 0.44086(8) 0.0239(4) Uani 1 1 d . . . . .
C52 C 0.18658(12) 0.66576(15) 0.42718(10) 0.0406(6) Uani 1 1 d . . . . .
H52A H 0.217470 0.710405 0.410142 0.061 Uiso 1 1 calc R U . . .
H52B H 0.175206 0.697388 0.461582 0.061 Uiso 1 1 calc R U . . .
H52C H 0.144921 0.655278 0.400597 0.061 Uiso 1 1 calc R U . . .
C53 C 0.40983(10) 0.48429(14) 0.54146(8) 0.0239(4) Uani 1 1 d . . . . .
C54 C 0.46951(11) 0.53737(17) 0.56983(9) 0.0379(5) Uani 1 1 d . . . . .
H54A H 0.508415 0.490743 0.574789 0.057 Uiso 1 1 calc R U . . .
H54B H 0.460509 0.561255 0.606695 0.057 Uiso 1 1 calc R U . . .
H54C H 0.479734 0.595808 0.547073 0.057 Uiso 1 1 calc R U . . .
P1 P 0.40097(3) 0.73093(4) 0.43062(2) 0.02967(13) Uani 1 1 d . . . . .
C3 C 0.20080(10) 0.41490(14) 0.62793(8) 0.0253(4) Uani 1 1 d . . . . .
C4 C 0.13966(11) 0.36309(15) 0.61656(8) 0.0289(4) Uani 1 1 d . . . . .
H4 H 0.108278 0.363316 0.642880 0.035 Uiso 1 1 calc R U . . .
C5 C 0.12516(10) 0.31126(15) 0.56644(8) 0.0276(4) Uani 1 1 d . . . . .
H5 H 0.084025 0.274147 0.557296 0.033 Uiso 1 1 calc R U . . .
C6 C 0.17259(9) 0.31542(13) 0.53020(7) 0.0212(4) Uani 1 1 d . . . . .
C7 C 0.21387(9) 0.28231(13) 0.44261(7) 0.0183(4) Uani 1 1 d . . . . .
C8 C 0.07505(11) 0.13232(17) 0.36753(9) 0.0396(5) Uani 1 1 d . . . . .
H8A H 0.048488 0.176118 0.339498 0.059 Uiso 1 1 calc R U . . .
H8B H 0.044403 0.097313 0.389729 0.059 Uiso 1 1 calc R U . . .
H8C H 0.099952 0.081832 0.348416 0.059 Uiso 1 1 calc R U . . .
C9 C 0.18458(9) 0.23122(13) 0.39402(8) 0.0210(4) Uani 1 1 d . . . . .
C10 C 0.20846(9) 0.22282(14) 0.33886(8) 0.0218(4) Uani 1 1 d . . . . .
C11 C 0.17870(10) 0.28008(14) 0.29350(8) 0.0233(4) Uani 1 1 d . . . . .
P1_1 P 0.49826(17) 0.3286(2) 0.15345(11) 0.0331(5) Uani 0.703(4) 1 d D U P B 1
F1_1 F 0.50050(13) 0.44151(17) 0.17718(13) 0.0667(8) Uani 0.703(4) 1 d D U P B
1
F2_1 F 0.41726(13) 0.3337(3) 0.14100(11) 0.0562(8) Uani 0.703(4) 1 d D U P B 1
F3_1 F 0.49584(14) 0.21756(19) 0.12719(16) 0.0662(10) Uani 0.703(4) 1 d D U P B
1
F4_1 F 0.5795(3) 0.3242(7) 0.1638(5) 0.0448(15) Uani 0.703(4) 1 d D U P B 1
F5_1 F 0.50215(12) 0.3737(2) 0.09187(9) 0.0698(9) Uani 0.703(4) 1 d D U P B 1
F6_1 F 0.49484(15) 0.2856(3) 0.21368(11) 0.0698(10) Uani 0.703(4) 1 d D U P B 1
P1_2 P 0.4972(4) 0.3115(6) 0.1601(3) 0.0497(18) Uani 0.297(4) 1 d D U P B 2
F1_2 F 0.4745(4) 0.4199(5) 0.1394(3) 0.076(2) Uani 0.297(4) 1 d D U P B 2
F2_2 F 0.4203(3) 0.2845(6) 0.1657(4) 0.075(2) Uani 0.297(4) 1 d D U P B 2
F3_2 F 0.5183(3) 0.2001(4) 0.1795(4) 0.080(2) Uani 0.297(4) 1 d D U P B 2
F4_2 F 0.5741(6) 0.3374(16) 0.1545(11) 0.040(3) Uani 0.297(4) 1 d D U P B 2
F5_2 F 0.4866(3) 0.2722(7) 0.0964(3) 0.080(3) Uani 0.297(4) 1 d D U P B 2
F6_2 F 0.5095(3) 0.3538(6) 0.2230(2) 0.0612(18) Uani 0.297(4) 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C32 1.9183(18) . ?
Fe1 C7 1.9189(18) . ?
Fe1 N10 1.9645(15) . ?
Fe1 N9 1.9752(15) . ?
Fe1 N5 1.9790(14) . ?
Fe1 N1 1.9839(15) . ?
F1 C1 1.330(2) . ?
F7 P1 1.5988(13) . ?
F8 P1 1.5975(13) . ?
F9 P1 1.6158(13) . ?
F10 P1 1.5888(14) . ?
F11 P1 1.5921(13) . ?
F12 P1 1.5900(13) . ?
N1 C2 1.346(2) . ?
N1 C6 1.348(2) . ?
N2 N3 1.342(2) . ?
N2 C7 1.373(2) . ?
N2 C6 1.409(2) . ?
N3 N4 1.318(2) . ?
N4 C9 1.370(2) . ?
N4 C8 1.460(2) . ?
N5 C27 1.347(2) . ?
N5 C31 1.348(2) . ?
N6 N7 1.339(2) . ?
N6 C32 1.376(2) . ?
N6 C31 1.409(2) . ?
N7 N8 1.322(2) . ?
N8 C34 1.379(2) . ?
N8 C33 1.463(2) . ?
N9 C51 1.138(2) . ?
N10 C53 1.140(2) . ?
C1 F3 1.338(2) . ?
C1 F2 1.341(2) . ?
C1 C3 1.494(3) . ?
C2 C3 1.383(3) . ?
C12 C13 1.364(3) . ?
C12 C11 1.415(3) . ?
C13 C14 1.407(3) . ?
C14 C15 1.420(3) . ?
C14 C16 1.423(3) . ?
C15 C19 1.418(3) . ?
C15 C10 1.434(3) . ?
C16 C17 1.366(3) . ?
C17 C18 1.405(3) . ?
C18 C19 1.373(3) . ?
C20 C21 1.394(3) . ?
C20 C25 1.397(3) . ?
C20 C11 1.487(3) . ?
C21 C22 1.382(3) . ?
C22 C23 1.382(3) . ?
C23 C24 1.382(3) . ?
C24 C25 1.382(3) . ?
C26 F4A 1.296(7) . ?
C26 F2A 1.298(7) . ?
C26 F5A 1.298(9) . ?
C26 F1A 1.336(7) . ?
C26 F3A 1.362(6) . ?
C26 F6A 1.389(7) . ?
C26 C28 1.506(3) . ?
C27 C28 1.377(3) . ?
C28 C29 1.381(3) . ?
C29 C30 1.388(3) . ?
C30 C31 1.381(2) . ?
C32 C34 1.389(2) . ?
C34 C35 1.485(3) . ?
C35 C36 1.390(3) . ?
C35 C40 1.433(3) . ?
C36 C37 1.426(3) . ?
C36 C45 1.482(3) . ?
C37 C38 1.337(3) . ?
C38 C39 1.410(3) . ?
C39 C41 1.415(3) . ?
C39 C40 1.416(3) . ?
C40 C44 1.417(3) . ?
C41 C42 1.360(4) . ?
C42 C43 1.403(3) . ?
C43 C44 1.369(3) . ?
C45 C46 1.400(3) . ?
C45 C50 1.405(3) . ?
C46 C47 1.373(3) . ?
C47 C48 1.388(4) . ?
C48 C49 1.371(4) . ?
C49 C50 1.380(4) . ?
C51 C52 1.455(3) . ?
C53 C54 1.458(3) . ?
C3 C4 1.385(3) . ?
C4 C5 1.377(3) . ?
C5 C6 1.373(3) . ?
C7 C9 1.399(2) . ?
C9 C10 1.475(2) . ?
C10 C11 1.385(3) . ?
P1_1 F6_1 1.563(3) . ?
P1_1 F3_1 1.586(4) . ?
P1_1 F1_1 1.587(4) . ?
P1_1 F2_1 1.596(4) . ?
P1_1 F4_1 1.599(5) . ?
P1_1 F5_1 1.606(3) . ?
P1_2 F1_2 1.553(8) . ?
P1_2 F3_2 1.573(8) . ?
P1_2 F4_2 1.589(11) . ?
P1_2 F2_2 1.595(9) . ?
P1_2 F6_2 1.596(8) . ?
P1_2 F5_2 1.598(8) . ?

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
C32 Fe1 C7 92.38(7) . . ?
C32 Fe1 N10 87.14(7) . . ?
C7 Fe1 N10 176.01(7) . . ?
C32 Fe1 N9 173.92(7) . . ?
C7 Fe1 N9 92.60(7) . . ?
N10 Fe1 N9 88.14(6) . . ?
C32 Fe1 N5 81.73(7) . . ?
C7 Fe1 N5 94.36(6) . . ?
N10 Fe1 N5 89.49(6) . . ?
N9 Fe1 N5 94.42(6) . . ?
C32 Fe1 N1 96.18(7) . . ?
C7 Fe1 N1 81.81(7) . . ?
N10 Fe1 N1 94.31(6) . . ?
N9 Fe1 N1 87.97(6) . . ?
N5 Fe1 N1 175.58(6) . . ?
C2 N1 C6 116.43(15) . . ?
C2 N1 Fe1 127.26(13) . . ?
C6 N1 Fe1 116.14(12) . . ?
N3 N2 C7 116.93(15) . . ?
N3 N2 C6 123.33(15) . . ?
C7 N2 C6 119.70(15) . . ?
N4 N3 N2 101.25(14) . . ?
N3 N4 C9 114.06(15) . . ?
N3 N4 C8 118.67(16) . . ?
C9 N4 C8 127.26(16) . . ?
C27 N5 C31 116.30(15) . . ?
C27 N5 Fe1 127.24(12) . . ?
C31 N5 Fe1 116.46(11) . . ?
N7 N6 C32 116.82(14) . . ?
N7 N6 C31 123.63(15) . . ?
C32 N6 C31 119.54(15) . . ?
N8 N7 N6 101.17(14) . . ?
N7 N8 C34 113.93(15) . . ?
N7 N8 C33 117.96(16) . . ?
C34 N8 C33 128.09(17) . . ?
C51 N9 Fe1 174.24(15) . . ?
C53 N10 Fe1 174.35(15) . . ?
F1 C1 F3 107.19(18) . . ?
F1 C1 F2 106.80(18) . . ?
F3 C1 F2 105.53(17) . . ?
F1 C1 C3 113.30(17) . . ?
F3 C1 C3 111.47(18) . . ?
F2 C1 C3 112.08(18) . . ?
N1 C2 C3 121.77(17) . . ?
C13 C12 C11 121.05(19) . . ?
C12 C13 C14 121.36(19) . . ?
C13 C14 C15 118.71(19) . . ?
C13 C14 C16 122.6(2) . . ?
C15 C14 C16 118.7(2) . . ?
C19 C15 C14 119.03(18) . . ?
C19 C15 C10 121.85(18) . . ?
C14 C15 C10 119.07(18) . . ?
C17 C16 C14 120.9(2) . . ?
C16 C17 C18 120.3(2) . . ?
C19 C18 C17 120.5(2) . . ?
C18 C19 C15 120.5(2) . . ?
C21 C20 C25 118.20(19) . . ?
C21 C20 C11 122.74(17) . . ?
C25 C20 C11 119.05(17) . . ?
C22 C21 C20 120.79(19) . . ?
C21 C22 C23 120.3(2) . . ?
C24 C23 C22 119.6(2) . . ?
C25 C24 C23 120.3(2) . . ?
C24 C25 C20 120.8(2) . . ?
F4A C26 F5A 111.2(8) . . ?
F2A C26 F1A 107.8(8) . . ?
F2A C26 F3A 107.9(4) . . ?
F1A C26 F3A 103.6(6) . . ?
F4A C26 F6A 105.3(5) . . ?
F5A C26 F6A 105.0(9) . . ?
F4A C26 C28 113.2(4) . . ?
F2A C26 C28 115.7(5) . . ?
F5A C26 C28 114.5(10) . . ?
F1A C26 C28 110.9(8) . . ?
F3A C26 C28 110.3(4) . . ?
F6A C26 C28 106.8(5) . . ?
N5 C27 C28 122.19(17) . . ?
C27 C28 C29 120.45(17) . . ?
C27 C28 C26 118.80(17) . . ?
C29 C28 C26 120.73(17) . . ?
C28 C29 C30 118.68(17) . . ?
C31 C30 C29 116.98(17) . . ?
N5 C31 C30 125.37(17) . . ?
N5 C31 N6 110.02(15) . . ?
C30 C31 N6 124.61(16) . . ?
N6 C32 C34 101.56(15) . . ?
N6 C32 Fe1 112.04(12) . . ?
C34 C32 Fe1 145.90(14) . . ?
N8 C34 C32 106.50(16) . . ?
N8 C34 C35 124.19(16) . . ?
C32 C34 C35 129.03(17) . . ?
C36 C35 C40 120.32(19) . . ?
C36 C35 C34 122.20(19) . . ?
C40 C35 C34 117.12(17) . . ?
C35 C36 C37 118.1(2) . . ?
C35 C36 C45 123.54(19) . . ?
C37 C36 C45 118.32(19) . . ?
C38 C37 C36 122.1(2) . . ?
C37 C38 C39 121.6(2) . . ?
C38 C39 C41 122.6(2) . . ?
C38 C39 C40 118.3(2) . . ?
C41 C39 C40 119.1(2) . . ?
C39 C40 C44 118.3(2) . . ?
C39 C40 C35 119.58(19) . . ?
C44 C40 C35 122.13(18) . . ?
C42 C41 C39 121.4(2) . . ?
C41 C42 C43 119.7(2) . . ?
C44 C43 C42 120.6(2) . . ?
C43 C44 C40 120.9(2) . . ?
C46 C45 C50 117.1(2) . . ?
C46 C45 C36 123.5(2) . . ?
C50 C45 C36 119.4(2) . . ?
C47 C46 C45 121.6(2) . . ?
C46 C47 C48 120.1(3) . . ?
C49 C48 C47 119.6(3) . . ?
C48 C49 C50 120.7(3) . . ?
C49 C50 C45 120.9(2) . . ?
N9 C51 C52 179.7(2) . . ?
N10 C53 C54 179.6(2) . . ?
F10 P1 F12 90.32(9) . . ?
F10 P1 F11 90.50(9) . . ?
F12 P1 F11 179.19(9) . . ?
F10 P1 F8 179.44(9) . . ?
F12 P1 F8 89.63(8) . . ?
F11 P1 F8 89.56(8) . . ?
F10 P1 F7 90.43(8) . . ?
F12 P1 F7 90.32(7) . . ?
F11 P1 F7 89.72(7) . . ?
F8 P1 F7 90.12(7) . . ?
F10 P1 F9 89.66(7) . . ?
F12 P1 F9 90.09(7) . . ?
F11 P1 F9 89.87(7) . . ?
F8 P1 F9 89.79(7) . . ?
F7 P1 F9 179.57(8) . . ?
C2 C3 C4 120.21(18) . . ?
C2 C3 C1 120.50(18) . . ?
C4 C3 C1 119.26(18) . . ?
C5 C4 C3 118.84(18) . . ?
C6 C5 C4 117.28(19) . . ?
N1 C6 C5 125.44(17) . . ?
N1 C6 N2 110.20(15) . . ?
C5 C6 N2 124.35(17) . . ?
N2 C7 C9 101.02(15) . . ?
N2 C7 Fe1 112.11(12) . . ?
C9 C7 Fe1 146.80(14) . . ?
N4 C9 C7 106.73(16) . . ?
N4 C9 C10 123.52(16) . . ?
C7 C9 C10 129.54(16) . . ?
C11 C10 C15 120.41(17) . . ?
C11 C10 C9 120.68(17) . . ?
C15 C10 C9 118.87(16) . . ?
C10 C11 C12 119.14(18) . . ?
C10 C11 C20 122.14(17) . . ?
C12 C11 C20 118.71(17) . . ?
F6_1 P1_1 F3_1 92.0(3) . . ?
F6_1 P1_1 F1_1 90.4(2) . . ?
F3_1 P1_1 F1_1 177.6(3) . . ?
F6_1 P1_1 F2_1 90.7(2) . . ?
F3_1 P1_1 F2_1 89.6(2) . . ?
F1_1 P1_1 F2_1 90.2(2) . . ?
F6_1 P1_1 F4_1 91.2(4) . . ?
F3_1 P1_1 F4_1 90.1(4) . . ?
F1_1 P1_1 F4_1 90.1(4) . . ?
F2_1 P1_1 F4_1 178.1(4) . . ?
F6_1 P1_1 F5_1 179.4(3) . . ?
F3_1 P1_1 F5_1 88.6(2) . . ?
F1_1 P1_1 F5_1 89.1(2) . . ?
F2_1 P1_1 F5_1 89.6(2) . . ?
F4_1 P1_1 F5_1 88.6(4) . . ?
F1_2 P1_2 F3_2 178.1(8) . . ?
F1_2 P1_2 F4_2 90.9(8) . . ?
F3_2 P1_2 F4_2 90.3(8) . . ?
F1_2 P1_2 F2_2 89.6(5) . . ?
F3_2 P1_2 F2_2 89.2(5) . . ?
F4_2 P1_2 F2_2 179.5(10) . . ?
F1_2 P1_2 F6_2 89.0(5) . . ?
F3_2 P1_2 F6_2 92.5(5) . . ?
F4_2 P1_2 F6_2 89.3(11) . . ?
F2_2 P1_2 F6_2 90.8(5) . . ?
F1_2 P1_2 F5_2 89.9(6) . . ?
F3_2 P1_2 F5_2 88.7(6) . . ?
F4_2 P1_2 F5_2 89.1(11) . . ?
F2_2 P1_2 F5_2 90.7(6) . . ?
F6_2 P1_2 F5_2 178.1(8) . . ?

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 178.10(16) . . . . ?
N2 N3 N4 C9 -1.0(2) . . . . ?
N2 N3 N4 C8 177.77(17) . . . . ?
C32 N6 N7 N8 -0.68(19) . . . . ?
C31 N6 N7 N8 178.23(15) . . . . ?
N6 N7 N8 C34 1.20(19) . . . . ?
N6 N7 N8 C33 -177.35(16) . . . . ?
C6 N1 C2 C3 -0.2(3) . . . . ?
Fe1 N1 C2 C3 174.80(13) . . . . ?
C11 C12 C13 C14 4.0(3) . . . . ?
C12 C13 C14 C15 -2.1(3) . . . . ?
C12 C13 C14 C16 176.5(2) . . . . ?
C13 C14 C15 C19 175.22(18) . . . . ?
C16 C14 C15 C19 -3.5(3) . . . . ?
C13 C14 C15 C10 -2.5(3) . . . . ?
C16 C14 C15 C10 178.80(18) . . . . ?
C13 C14 C16 C17 -175.9(2) . . . . ?
C15 C14 C16 C17 2.7(3) . . . . ?
C14 C16 C17 C18 0.0(3) . . . . ?
C16 C17 C18 C19 -2.0(3) . . . . ?
C17 C18 C19 C15 1.2(3) . . . . ?
C14 C15 C19 C18 1.6(3) . . . . ?
C10 C15 C19 C18 179.21(18) . . . . ?
C25 C20 C21 C22 0.0(3) . . . . ?
C11 C20 C21 C22 179.22(19) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C23 C24 C25 C20 0.4(3) . . . . ?
C21 C20 C25 C24 -0.4(3) . . . . ?
C11 C20 C25 C24 -179.61(19) . . . . ?
C31 N5 C27 C28 0.5(2) . . . . ?
Fe1 N5 C27 C28 -179.25(13) . . . . ?
N5 C27 C28 C29 -1.2(3) . . . . ?
N5 C27 C28 C26 -179.70(17) . . . . ?
F4A C26 C28 C27 8.1(11) . . . . ?
F2A C26 C28 C27 102.6(8) . . . . ?
F5A C26 C28 C27 -120.8(10) . . . . ?
F1A C26 C28 C27 -134.3(6) . . . . ?
F3A C26 C28 C27 -20.2(8) . . . . ?
F6A C26 C28 C27 123.5(7) . . . . ?
F4A C26 C28 C29 -170.4(11) . . . . ?
F2A C26 C28 C29 -75.9(9) . . . . ?
F5A C26 C28 C29 60.6(10) . . . . ?
F1A C26 C28 C29 47.2(6) . . . . ?
F3A C26 C28 C29 161.3(8) . . . . ?
F6A C26 C28 C29 -55.1(7) . . . . ?
C27 C28 C29 C30 0.4(3) . . . . ?
C26 C28 C29 C30 178.93(17) . . . . ?
C28 C29 C30 C31 0.9(3) . . . . ?
C27 N5 C31 C30 0.9(3) . . . . ?
Fe1 N5 C31 C30 -179.30(14) . . . . ?
C27 N5 C31 N6 -178.60(14) . . . . ?
Fe1 N5 C31 N6 1.18(18) . . . . ?
C29 C30 C31 N5 -1.6(3) . . . . ?
C29 C30 C31 N6 177.85(16) . . . . ?
N7 N6 C31 N5 -176.39(15) . . . . ?
C32 N6 C31 N5 2.5(2) . . . . ?
N7 N6 C31 C30 4.1(3) . . . . ?
C32 N6 C31 C30 -177.04(17) . . . . ?
N7 N6 C32 C34 -0.1(2) . . . . ?
C31 N6 C32 C34 -179.02(15) . . . . ?
N7 N6 C32 Fe1 174.00(12) . . . . ?
C31 N6 C32 Fe1 -5.0(2) . . . . ?
N7 N8 C34 C32 -1.3(2) . . . . ?
C33 N8 C34 C32 177.05(18) . . . . ?
N7 N8 C34 C35 -175.64(17) . . . . ?
C33 N8 C34 C35 2.7(3) . . . . ?
N6 C32 C34 N8 0.77(19) . . . . ?
Fe1 C32 C34 N8 -169.39(19) . . . . ?
N6 C32 C34 C35 174.72(18) . . . . ?
Fe1 C32 C34 C35 4.6(4) . . . . ?
N8 C34 C35 C36 -98.1(2) . . . . ?
C32 C34 C35 C36 88.9(3) . . . . ?
N8 C34 C35 C40 88.9(2) . . . . ?
C32 C34 C35 C40 -84.1(3) . . . . ?
C40 C35 C36 C37 -0.9(3) . . . . ?
C34 C35 C36 C37 -173.76(18) . . . . ?
C40 C35 C36 C45 175.92(18) . . . . ?
C34 C35 C36 C45 3.1(3) . . . . ?
C35 C36 C37 C38 1.5(3) . . . . ?
C45 C36 C37 C38 -175.5(2) . . . . ?
C36 C37 C38 C39 -0.8(3) . . . . ?
C37 C38 C39 C41 178.5(2) . . . . ?
C37 C38 C39 C40 -0.5(3) . . . . ?
C38 C39 C40 C44 179.29(19) . . . . ?
C41 C39 C40 C44 0.3(3) . . . . ?
C38 C39 C40 C35 1.1(3) . . . . ?
C41 C39 C40 C35 -177.91(19) . . . . ?
C36 C35 C40 C39 -0.4(3) . . . . ?
C34 C35 C40 C39 172.83(17) . . . . ?
C36 C35 C40 C44 -178.49(18) . . . . ?
C34 C35 C40 C44 -5.3(3) . . . . ?
C38 C39 C41 C42 -177.9(2) . . . . ?
C40 C39 C41 C42 1.1(3) . . . . ?
C39 C41 C42 C43 -1.6(4) . . . . ?
C41 C42 C43 C44 0.8(3) . . . . ?
C42 C43 C44 C40 0.5(3) . . . . ?
C39 C40 C44 C43 -1.0(3) . . . . ?
C35 C40 C44 C43 177.10(19) . . . . ?
C35 C36 C45 C46 44.1(3) . . . . ?
C37 C36 C45 C46 -139.1(2) . . . . ?
C35 C36 C45 C50 -136.6(2) . . . . ?
C37 C36 C45 C50 40.2(3) . . . . ?
C50 C45 C46 C47 1.8(3) . . . . ?
C36 C45 C46 C47 -178.9(2) . . . . ?
C45 C46 C47 C48 -0.7(4) . . . . ?
C46 C47 C48 C49 -0.5(4) . . . . ?
C47 C48 C49 C50 0.6(4) . . . . ?
C48 C49 C50 C45 0.6(4) . . . . ?
C46 C45 C50 C49 -1.7(3) . . . . ?
C36 C45 C50 C49 178.9(2) . . . . ?
N1 C2 C3 C4 1.3(3) . . . . ?
N1 C2 C3 C1 -176.68(18) . . . . ?
F1 C1 C3 C2 -5.6(3) . . . . ?
F3 C1 C3 C2 115.4(2) . . . . ?
F2 C1 C3 C2 -126.5(2) . . . . ?
F1 C1 C3 C4 176.41(18) . . . . ?
F3 C1 C3 C4 -62.6(2) . . . . ?
F2 C1 C3 C4 55.5(3) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C1 C3 C4 C5 177.25(19) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C2 N1 C6 C5 -1.5(3) . . . . ?
Fe1 N1 C6 C5 -177.06(15) . . . . ?
C2 N1 C6 N2 177.78(14) . . . . ?
Fe1 N1 C6 N2 2.19(19) . . . . ?
C4 C5 C6 N1 2.0(3) . . . . ?
C4 C5 C6 N2 -177.17(18) . . . . ?
N3 N2 C6 N1 -179.44(15) . . . . ?
C7 N2 C6 N1 -1.7(2) . . . . ?
N3 N2 C6 C5 -0.2(3) . . . . ?
C7 N2 C6 C5 177.57(18) . . . . ?
N3 N2 C7 C9 0.4(2) . . . . ?
C6 N2 C7 C9 -177.46(15) . . . . ?
N3 N2 C7 Fe1 178.27(12) . . . . ?
C6 N2 C7 Fe1 0.4(2) . . . . ?
N3 N4 C9 C7 1.3(2) . . . . ?
C8 N4 C9 C7 -177.32(19) . . . . ?
N3 N4 C9 C10 -173.94(16) . . . . ?
C8 N4 C9 C10 7.5(3) . . . . ?
N2 C7 C9 N4 -0.95(18) . . . . ?
Fe1 C7 C9 N4 -177.30(19) . . . . ?
N2 C7 C9 C10 173.89(18) . . . . ?
Fe1 C7 C9 C10 -2.5(4) . . . . ?
C19 C15 C10 C11 -172.31(17) . . . . ?
C14 C15 C10 C11 5.3(3) . . . . ?
C19 C15 C10 C9 10.0(3) . . . . ?
C14 C15 C10 C9 -172.39(16) . . . . ?
N4 C9 C10 C11 70.9(2) . . . . ?
C7 C9 C10 C11 -103.2(2) . . . . ?
N4 C9 C10 C15 -111.4(2) . . . . ?
C7 C9 C10 C15 74.5(2) . . . . ?
C15 C10 C11 C12 -3.6(3) . . . . ?
C9 C10 C11 C12 174.13(17) . . . . ?
C15 C10 C11 C20 175.24(17) . . . . ?
C9 C10 C11 C20 -7.1(3) . . . . ?
C13 C12 C11 C10 -1.1(3) . . . . ?
C13 C12 C11 C20 -179.94(18) . . . . ?
C21 C20 C11 C10 55.0(3) . . . . ?
C25 C20 C11 C10 -125.8(2) . . . . ?
C21 C20 C11 C12 -126.2(2) . . . . ?
C25 C20 C11 C12 53.0(3) . . . . ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.055




# start Validation Reply Form
_vrf_PLAT220_HBB56               
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.4 Ratio
RESPONSE: Due to disorder in the structure.
;
_vrf_PLAT250_HBB56               
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.8 Note
RESPONSE: Due to disorder in the structure.
;
_vrf_PLAT910_HBB56               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          8 Note
RESPONSE: A few reflections could not be measured using the selected
measurement strategy and the instrument.
;
_vrf_PLAT911_HBB56               
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          7 Report
RESPONSE: A few reflections could not be measured using the selected
measurement strategy and the instrument.
;
# end Validation Reply Form
