# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_DeebTaher115_0m
_database_code_depnum_ccdc_archive 'CCDC 2070170'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2021-03-13 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C58 H58 B2 Cl Fe N4 O4 P2, F6 P, 1.397(C4 H10 O), 0.74(C H2 Cl2)'
_chemical_formula_sum            'C64.33 H73.45 B2 Cl2.48 F6 Fe N4 O5.40 P3'
_chemical_formula_weight         1361.28

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   23.1444(16)
_cell_length_b                   18.7701(9)
_cell_length_c                   17.1873(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.277(2)
_cell_angle_gamma                90
_cell_volume                     7003.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8967
_cell_measurement_theta_min      2.5267
_cell_measurement_theta_max      29.5979

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             2831
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.443
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6332
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            114702
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_av_R_equivalents  0.1130
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.364
_diffrn_reflns_theta_max         30.600
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             21068
_reflns_number_gt                12382
_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 v2019.1-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1117 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The two dioxaborolane substituents are disordered by inflection  of the 
ethylene groups. Major and minor disordered moieties were restrained to 
have similar geometries. Uij components of ADPs for disordered atoms closer 
to each other than 2.0 Angstrom were restrained to be similar. Subject to 
these conditions the occupancy ratio refined to 0.684(6) to 0.684(6) for 
the moieties of B1, and to 0.408(9) to 0.592(9) for the moiety of B2. 

A solvate pocket is occupied by extensively disordered diethyl ether 
and methylene chloride molecules. C-Cl bond lengths were restrained to 
a target value of 1.70(2) Angstrom. All ether moieties were restrained 
to have similar geometries, and ether C-C bonds were restrained to a 
target value of 1.53(2) Angstrom. Uij components of ADPs for disordered 
atoms closer to each other than 2.0 Angstrom were restrained to be 
similar. Occupancies for disordered solvate molecules were freely refined. 
Subject to these conditions occupancy rates refined to 0.589(5) and 0.151(8)
for the two methylene chloride moieties, and to 0.368(12), 0.226(10), 
0.335(7), 0.362(10) and 0.106(7).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1112P)²+4.0277P] 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         21068
_refine_ls_number_parameters     1152
_refine_ls_number_restraints     1146
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.2202
_refine_ls_wR_factor_gt          0.1751
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.013
_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
C1 C 0.05931(13) 0.56338(13) 0.34440(15) 0.0305(5) Uani 1 1 d . . . . .
C2 C 0.00822(14) 0.60604(15) 0.30948(16) 0.0354(6) Uani 1 1 d . . . . .
H2 H 0.010766 0.647981 0.279893 0.043 Uiso 1 1 calc R U . . .
C3 C -0.04712(15) 0.58630(15) 0.31856(17) 0.0374(6) Uani 1 1 d . . . . .
H3 H -0.082699 0.615203 0.295750 0.045 Uiso 1 1 calc R U . . .
C4 C -0.05015(14) 0.52423(15) 0.36105(16) 0.0346(6) Uani 1 1 d . . . . .
H4 H -0.087664 0.509537 0.367058 0.041 Uiso 1 1 calc R U . . .
C5 C 0.00363(13) 0.48407(13) 0.39468(14) 0.0291(5) Uani 1 1 d . . . . .
C6 C 0.00799(13) 0.41603(14) 0.44019(14) 0.0295(5) Uani 1 1 d . . . . .
C7 C -0.04121(14) 0.38308(14) 0.45463(16) 0.0333(5) Uani 1 1 d . . . . .
H7 H -0.081030 0.404060 0.435794 0.040 Uiso 1 1 calc R U . . .
C8 C -0.03069(14) 0.31878(15) 0.49722(17) 0.0363(6) Uani 1 1 d . . . . .
H8 H -0.063290 0.295360 0.508576 0.044 Uiso 1 1 calc R U . . .
C9 C 0.02804(15) 0.28889(15) 0.52318(17) 0.0377(6) Uani 1 1 d . . . . .
H9 H 0.035986 0.244456 0.551384 0.045 Uiso 1 1 calc R U . . .
C10 C 0.07434(14) 0.32529(14) 0.50699(16) 0.0327(5) Uani 1 1 d . . . . .
C11 C 0.11955(16) 0.60059(15) 0.22826(17) 0.0389(6) Uani 1 1 d . . . . .
C12 C 0.0801(2) 0.5581(2) 0.1675(2) 0.0550(9) Uani 1 1 d . . . . .
H12 H 0.061074 0.518023 0.182409 0.066 Uiso 1 1 calc R U . . .
C13 C 0.0682(2) 0.5739(3) 0.0846(2) 0.0728(13) Uani 1 1 d . . . . .
H13 H 0.041219 0.544499 0.042690 0.087 Uiso 1 1 calc R U . . .
C14 C 0.0956(2) 0.6322(3) 0.0629(2) 0.0719(13) Uani 1 1 d . . . . .
H14 H 0.086846 0.643233 0.006046 0.086 Uiso 1 1 calc R U . . .
C15 C 0.1348(3) 0.6738(2) 0.1219(3) 0.0709(12) Uani 1 1 d . . . . .
H15 H 0.153828 0.713387 0.106151 0.085 Uiso 1 1 calc R U . . .
C16 C 0.1478(2) 0.65909(19) 0.2061(2) 0.0558(9) Uani 1 1 d . . . . .
H16 H 0.175406 0.688427 0.247543 0.067 Uiso 1 1 calc R U . . .
C17 C 0.17244(16) 0.65038(16) 0.39866(18) 0.0403(6) Uani 1 1 d . . . . .
C18 C 0.14546(19) 0.71853(17) 0.3847(2) 0.0487(8) Uani 1 1 d . . . . .
H18 H 0.106742 0.726272 0.342277 0.058 Uiso 1 1 calc R U . . .
C19 C 0.1774(2) 0.7746(2) 0.4352(3) 0.0651(11) Uani 1 1 d . . . . .
H19 H 0.159902 0.821033 0.426916 0.078 Uiso 1 1 calc R U . . .
C20 C 0.2330(3) 0.7639(2) 0.4958(3) 0.0757(13) Uani 1 1 d . . . . .
H20 H 0.254259 0.803099 0.528110 0.091 Uiso 1 1 calc R U . . .
C21 C 0.2590(2) 0.6962(3) 0.5109(3) 0.0744(13) Uani 1 1 d . . . . .
H21 H 0.297192 0.688571 0.554371 0.089 Uiso 1 1 calc R U . . .
C22 C 0.22811(19) 0.6399(2) 0.4615(2) 0.0539(8) Uani 1 1 d . . . . .
H22 H 0.245596 0.593556 0.471079 0.065 Uiso 1 1 calc R U . . .
C23 C 0.21597(14) 0.48076(15) 0.33150(17) 0.0345(6) Uani 1 1 d . . . . .
C24 C 0.22230(15) 0.40897(15) 0.31567(18) 0.0382(6) Uani 1 1 d . . . . .
H24 H 0.193331 0.375332 0.321290 0.046 Uiso 1 1 calc R U . . .
C25 C 0.27116(17) 0.38608(17) 0.2915(2) 0.0460(7) Uani 1 1 d . . . . .
H25 H 0.275753 0.336794 0.282454 0.055 Uiso 1 1 calc R U . . .
C26 C 0.31308(17) 0.43480(18) 0.2806(2) 0.0477(7) Uani 1 1 d . . . . .
H26 H 0.345961 0.418759 0.263911 0.057 Uiso 1 1 calc R U . . .
C27 C 0.30675(16) 0.50684(17) 0.2940(2) 0.0449(7) Uani 1 1 d . . . . .
C28 C 0.25832(15) 0.52846(16) 0.3200(2) 0.0415(6) Uani 1 1 d . . . . .
H28 H 0.254248 0.577644 0.330061 0.050 Uiso 1 1 calc R U . . .
C35 C 0.14964(16) 0.20231(15) 0.51718(18) 0.0384(6) Uani 1 1 d . . . . .
C36 C 0.10733(18) 0.17897(17) 0.44140(19) 0.0463(7) Uani 1 1 d . . . . .
H36 H 0.081771 0.212465 0.403489 0.056 Uiso 1 1 calc R U . . .
C37 C 0.1027(2) 0.10727(19) 0.4217(2) 0.0578(9) Uani 1 1 d . . . . .
H37 H 0.074272 0.091331 0.370180 0.069 Uiso 1 1 calc R U . . .
C38 C 0.1400(3) 0.05880(19) 0.4779(3) 0.0671(12) Uani 1 1 d . . . . .
H38 H 0.136698 0.009484 0.464595 0.081 Uiso 1 1 calc R U . . .
C39 C 0.1817(2) 0.0812(2) 0.5525(3) 0.0684(12) Uani 1 1 d . . . . .
H39 H 0.206679 0.047170 0.590315 0.082 Uiso 1 1 calc R U . . .
C40 C 0.1876(2) 0.15321(18) 0.5729(2) 0.0538(9) Uani 1 1 d . . . . .
H40 H 0.217018 0.168789 0.623899 0.065 Uiso 1 1 calc R U . . .
C41 C 0.18458(15) 0.30655(15) 0.65236(17) 0.0390(6) Uani 1 1 d . . . . .
C42 C 0.16353(18) 0.26390(16) 0.70424(18) 0.0440(7) Uani 1 1 d . . . . .
H42 H 0.136943 0.224685 0.682174 0.053 Uiso 1 1 calc R U . . .
C43 C 0.18222(19) 0.27996(18) 0.7886(2) 0.0515(9) Uani 1 1 d . . . . .
H43 H 0.168557 0.251189 0.824317 0.062 Uiso 1 1 calc R U . . .
C44 C 0.2202(2) 0.33704(19) 0.8205(2) 0.0555(9) Uani 1 1 d . . . . .
H44 H 0.232496 0.347718 0.878024 0.067 Uiso 1 1 calc R U . . .
C45 C 0.2406(2) 0.3789(2) 0.7693(2) 0.0567(9) Uani 1 1 d . . . . .
H45 H 0.267191 0.417981 0.791880 0.068 Uiso 1 1 calc R U . . .
C46 C 0.22253(17) 0.36418(18) 0.68458(19) 0.0459(7) Uani 1 1 d . . . . .
H46 H 0.236190 0.393541 0.649371 0.055 Uiso 1 1 calc R U . . .
C47 C 0.25040(14) 0.34378(16) 0.50443(16) 0.0370(6) Uani 1 1 d . . . . .
C48 C 0.28544(16) 0.40624(18) 0.5134(2) 0.0462(7) Uani 1 1 d . . . . .
H48 H 0.267127 0.450780 0.517270 0.055 Uiso 1 1 calc R U . . .
C49 C 0.34620(18) 0.4045(2) 0.5169(2) 0.0555(8) Uani 1 1 d . . . . .
H49 H 0.368489 0.447651 0.520962 0.067 Uiso 1 1 calc R U . . .
C50 C 0.37426(18) 0.3402(2) 0.5143(2) 0.0567(9) Uani 1 1 d . . . . .
H50 H 0.415790 0.339237 0.516331 0.068 Uiso 1 1 calc R U . . .
C51 C 0.34238(18) 0.2776(2) 0.5089(2) 0.0531(8) Uani 1 1 d . . . . .
C52 C 0.27998(16) 0.27975(18) 0.50294(18) 0.0422(7) Uani 1 1 d . . . . .
H52 H 0.257764 0.236415 0.497784 0.051 Uiso 1 1 calc R U . . .
C59 C 0.8171(6) 0.3915(5) 0.2397(7) 0.104(3) Uani 0.589(5) 1 d D U P A 1
H59A H 0.856266 0.367066 0.245409 0.125 Uiso 0.589(5) 1 calc R U P A 1
H59B H 0.824071 0.418849 0.291477 0.125 Uiso 0.589(5) 1 calc R U P A 1
Cl2 Cl 0.76538(19) 0.32999(16) 0.2343(3) 0.1350(16) Uani 0.589(5) 1 d D U P A 1
Cl3 Cl 0.8027(3) 0.45090(16) 0.1608(3) 0.1458(18) Uani 0.589(5) 1 d D U P A 1
O5 O 0.4506(9) 0.3175(11) 0.3036(10) 0.121(4) Uani 0.368(12) 1 d D U P B 2
C60 C 0.4130(13) 0.2693(14) 0.3109(13) 0.098(4) Uani 0.368(12) 1 d D U P B 2
H60A H 0.392061 0.286037 0.348991 0.117 Uiso 0.368(12) 1 calc R U P B 2
H60B H 0.435765 0.225060 0.334086 0.117 Uiso 0.368(12) 1 calc R U P B 2
C61 C 0.3658(16) 0.255(2) 0.226(2) 0.104(6) Uani 0.368(12) 1 d D U P B 2
H61A H 0.336841 0.218302 0.230058 0.156 Uiso 0.368(12) 1 calc R U P B 2
H61B H 0.343343 0.298759 0.203396 0.156 Uiso 0.368(12) 1 calc R U P B 2
H61C H 0.386901 0.237986 0.188541 0.156 Uiso 0.368(12) 1 calc R U P B 2
C62 C 0.4977(13) 0.3409(16) 0.3766(15) 0.132(4) Uani 0.368(12) 1 d D U P B 2
H62A H 0.526318 0.301239 0.401454 0.158 Uiso 0.368(12) 1 calc R U P B 2
H62B H 0.479501 0.357541 0.417683 0.158 Uiso 0.368(12) 1 calc R U P B 2
C63 C 0.5322(13) 0.4015(14) 0.3536(17) 0.146(5) Uani 0.368(12) 1 d D U P B 2
H63A H 0.565020 0.418363 0.403496 0.219 Uiso 0.368(12) 1 calc R U P B 2
H63B H 0.550285 0.384491 0.313223 0.219 Uiso 0.368(12) 1 calc R U P B 2
H63C H 0.503624 0.440606 0.329398 0.219 Uiso 0.368(12) 1 calc R U P B 2
O6 O 0.5830(14) 0.4329(17) 0.3404(19) 0.140(4) Uani 0.226(10) 1 d D U P C 3
C64 C 0.5728(14) 0.411(3) 0.405(2) 0.147(5) Uani 0.226(10) 1 d D U P C 3
H64A H 0.593046 0.443251 0.452454 0.176 Uiso 0.226(10) 1 calc R U P C 3
H64B H 0.589263 0.362534 0.419796 0.176 Uiso 0.226(10) 1 calc R U P C 3
C65 C 0.5029(14) 0.412(3) 0.384(3) 0.143(6) Uani 0.226(10) 1 d D U P C 3
H65A H 0.493251 0.395544 0.432466 0.215 Uiso 0.226(10) 1 calc R U P C 3
H65B H 0.487269 0.460395 0.369702 0.215 Uiso 0.226(10) 1 calc R U P C 3
H65C H 0.483503 0.380039 0.337190 0.215 Uiso 0.226(10) 1 calc R U P C 3
C66 C 0.6407(16) 0.430(3) 0.330(3) 0.139(4) Uani 0.226(10) 1 d D U P C 3
H66A H 0.650799 0.379721 0.324609 0.167 Uiso 0.226(10) 1 calc R U P C 3
H66B H 0.672060 0.448765 0.381505 0.167 Uiso 0.226(10) 1 calc R U P C 3
C67 C 0.646(3) 0.471(3) 0.258(3) 0.128(6) Uani 0.226(10) 1 d D U P C 3
H67A H 0.688283 0.465214 0.256844 0.193 Uiso 0.226(10) 1 calc R U P C 3
H67B H 0.616741 0.452031 0.206250 0.193 Uiso 0.226(10) 1 calc R U P C 3
H67C H 0.638072 0.521301 0.263332 0.193 Uiso 0.226(10) 1 calc R U P C 3
O7 O 0.7162(9) 0.4396(9) 0.2177(12) 0.157(5) Uani 0.335(7) 1 d D U P D 4
C68 C 0.7552(13) 0.3927(12) 0.2167(18) 0.143(4) Uani 0.335(7) 1 d D U P D 4
H68A H 0.736911 0.360722 0.168583 0.172 Uiso 0.335(7) 1 calc R U P D 4
H68B H 0.765842 0.363554 0.267745 0.172 Uiso 0.335(7) 1 calc R U P D 4
C69 C 0.8130(12) 0.4259(15) 0.211(2) 0.147(6) Uani 0.335(7) 1 d D U P D 4
H69A H 0.842225 0.388240 0.210576 0.220 Uiso 0.335(7) 1 calc R U P D 4
H69B H 0.802745 0.454023 0.160189 0.220 Uiso 0.335(7) 1 calc R U P D 4
H69C H 0.831654 0.456854 0.259277 0.220 Uiso 0.335(7) 1 calc R U P D 4
C70 C 0.6779(13) 0.4214(13) 0.2649(18) 0.145(5) Uani 0.335(7) 1 d D U P D 4
H70A H 0.704173 0.404271 0.320357 0.174 Uiso 0.335(7) 1 calc R U P D 4
H70B H 0.649918 0.382106 0.236770 0.174 Uiso 0.335(7) 1 calc R U P D 4
C71 C 0.6404(19) 0.4838(17) 0.275(3) 0.129(6) Uani 0.335(7) 1 d D U P D 4
H71A H 0.614948 0.469368 0.307277 0.194 Uiso 0.335(7) 1 calc R U P D 4
H71B H 0.667995 0.522510 0.303543 0.194 Uiso 0.335(7) 1 calc R U P D 4
H71C H 0.613765 0.500355 0.219994 0.194 Uiso 0.335(7) 1 calc R U P D 4
O8 O 0.6270(10) 0.4304(12) 0.3546(12) 0.150(4) Uani 0.362(10) 1 d D U P E 5
C72 C 0.5770(11) 0.3971(16) 0.3230(14) 0.136(4) Uani 0.362(10) 1 d D U P E 5
H72A H 0.583230 0.357077 0.289210 0.163 Uiso 0.362(10) 1 calc R U P E 5
H72B H 0.545738 0.429394 0.285833 0.163 Uiso 0.362(10) 1 calc R U P E 5
C73 C 0.5534(14) 0.3681(17) 0.3889(17) 0.148(5) Uani 0.362(10) 1 d D U P E 5
H73A H 0.514608 0.342612 0.362171 0.222 Uiso 0.362(10) 1 calc R U P E 5
H73B H 0.583920 0.335372 0.425208 0.222 Uiso 0.362(10) 1 calc R U P E 5
H73C H 0.546449 0.407649 0.421833 0.222 Uiso 0.362(10) 1 calc R U P E 5
C74 C 0.6553(14) 0.4516(14) 0.294(2) 0.142(5) Uani 0.362(10) 1 d D U P E 5
H74A H 0.645760 0.416210 0.248954 0.171 Uiso 0.362(10) 1 calc R U P E 5
H74B H 0.700544 0.454557 0.321377 0.171 Uiso 0.362(10) 1 calc R U P E 5
C75 C 0.6293(12) 0.5239(13) 0.2602(15) 0.128(6) Uani 0.362(10) 1 d D U P E 5
H75A H 0.647505 0.539501 0.219415 0.192 Uiso 0.362(10) 1 calc R U P E 5
H75B H 0.584466 0.520296 0.233462 0.192 Uiso 0.362(10) 1 calc R U P E 5
H75C H 0.639036 0.558493 0.305602 0.192 Uiso 0.362(10) 1 calc R U P E 5
O9 O 0.487(3) 0.358(3) 0.363(3) 0.132(5) Uani 0.106(7) 1 d D U P F -6
C76 C 0.515(3) 0.307(3) 0.410(4) 0.129(5) Uani 0.106(7) 1 d D U P F -6
H76A H 0.518168 0.316040 0.467533 0.155 Uiso 0.106(7) 1 calc R U P F -6
H76B H 0.557479 0.301626 0.408284 0.155 Uiso 0.106(7) 1 calc R U P F -6
C77 C 0.478(4) 0.239(3) 0.378(5) 0.124(7) Uani 0.106(7) 1 d D U P F -6
H77A H 0.498940 0.198293 0.412824 0.186 Uiso 0.106(7) 1 calc R U P F -6
H77B H 0.436798 0.243984 0.379541 0.186 Uiso 0.106(7) 1 calc R U P F -6
H77C H 0.475963 0.229623 0.320512 0.186 Uiso 0.106(7) 1 calc R U P F -6
C78 C 0.459(2) 0.412(3) 0.396(5) 0.137(6) Uani 0.106(7) 1 d D U P F -6
H78A H 0.435158 0.388769 0.427229 0.164 Uiso 0.106(7) 1 calc R U P F -6
H78B H 0.429926 0.439289 0.349942 0.164 Uiso 0.106(7) 1 calc R U P F -6
C79 C 0.507(4) 0.461(4) 0.453(4) 0.142(10) Uani 0.106(7) 1 d D U P F -6
H79A H 0.486009 0.497668 0.474908 0.171 Uiso 0.106(7) 1 calc R U P F -6
H79B H 0.535056 0.434031 0.499080 0.171 Uiso 0.106(7) 1 calc R U P F -6
H79C H 0.529830 0.484494 0.421881 0.171 Uiso 0.106(7) 1 calc R U P F -6
C80 C 0.417(4) 0.280(4) 0.329(3) 0.109(5) Uani 0.151(8) 1 d D U P G 7
H80A H 0.395492 0.322367 0.338668 0.130 Uiso 0.151(8) 1 calc R U P G 7
H80B H 0.423201 0.245835 0.374925 0.130 Uiso 0.151(8) 1 calc R U P G 7
Cl4 Cl 0.3769(12) 0.2417(15) 0.2371(16) 0.117(5) Uani 0.151(8) 1 d D U P G 7
Cl5 Cl 0.4789(13) 0.301(2) 0.324(3) 0.211(15) Uani 0.151(8) 1 d . . P G 7
N1 N 0.05719(11) 0.50399(11) 0.38689(12) 0.0288(4) Uani 1 1 d . . . . .
N2 N 0.06511(11) 0.38805(11) 0.46683(12) 0.0294(4) Uani 1 1 d . . . . .
N3 N 0.16757(12) 0.50092(12) 0.36076(14) 0.0338(5) Uani 1 1 d . . . . .
N4 N 0.18604(12) 0.34814(13) 0.49343(14) 0.0358(5) Uani 1 1 d . . . . .
B1 B 0.3520(2) 0.5645(2) 0.2839(3) 0.0551(9) Uani 0.684(6) 1 d D U P H 1
O1 O 0.3411(2) 0.6362(3) 0.2928(4) 0.0600(13) Uani 0.684(6) 1 d D U P H 1
O2 O 0.4039(3) 0.5536(4) 0.2653(5) 0.0669(16) Uani 0.684(6) 1 d D U P H 1
C29 C 0.3964(4) 0.6744(4) 0.2959(5) 0.0705(16) Uani 0.684(6) 1 d D U P H 1
C30 C 0.4243(4) 0.6248(4) 0.2467(5) 0.0741(17) Uani 0.684(6) 1 d D U P H 1
C31 C 0.4352(4) 0.6818(5) 0.3877(5) 0.093(2) Uani 0.684(6) 1 d D U P H 1
H31A H 0.473381 0.707404 0.393267 0.140 Uiso 0.684(6) 1 calc R U P H 1
H31B H 0.411986 0.708369 0.416137 0.140 Uiso 0.684(6) 1 calc R U P H 1
H31C H 0.445280 0.634357 0.412490 0.140 Uiso 0.684(6) 1 calc R U P H 1
C32 C 0.3794(4) 0.7481(4) 0.2592(6) 0.099(3) Uani 0.684(6) 1 d D U P H 1
H32A H 0.416813 0.773777 0.261435 0.148 Uiso 0.684(6) 1 calc R U P H 1
H32B H 0.351874 0.743990 0.201415 0.148 Uiso 0.684(6) 1 calc R U P H 1
H32C H 0.358467 0.774335 0.291107 0.148 Uiso 0.684(6) 1 calc R U P H 1
C33 C 0.4000(5) 0.6372(5) 0.1529(5) 0.097(2) Uani 0.684(6) 1 d D U P H 1
H33A H 0.413401 0.684108 0.140756 0.146 Uiso 0.684(6) 1 calc R U P H 1
H33B H 0.416058 0.600228 0.125654 0.146 Uiso 0.684(6) 1 calc R U P H 1
H33C H 0.354855 0.635232 0.132186 0.146 Uiso 0.684(6) 1 calc R U P H 1
C34 C 0.4944(4) 0.6225(5) 0.2766(7) 0.095(2) Uani 0.684(6) 1 d D U P H 1
H34A H 0.510124 0.668450 0.265676 0.143 Uiso 0.684(6) 1 calc R U P H 1
H34B H 0.510546 0.612694 0.336313 0.143 Uiso 0.684(6) 1 calc R U P H 1
H34C H 0.507629 0.584750 0.247061 0.143 Uiso 0.684(6) 1 calc R U P H 1
B1B B 0.3520(2) 0.5645(2) 0.2839(3) 0.0551(9) Uani 0.316(6) 1 d D U P H 2
O1B O 0.3592(6) 0.6308(6) 0.3171(8) 0.066(2) Uani 0.316(6) 1 d D U P H 2
O2B O 0.3935(6) 0.5488(8) 0.2451(10) 0.063(2) Uani 0.316(6) 1 d D U P H 2
C29B C 0.3959(7) 0.6691(8) 0.2755(10) 0.075(3) Uani 0.316(6) 1 d D U P H 2
C30B C 0.4372(7) 0.6095(9) 0.2617(10) 0.077(3) Uani 0.316(6) 1 d D U P H 2
C31B C 0.4306(9) 0.7268(9) 0.3357(12) 0.095(4) Uani 0.316(6) 1 d D U P H 2
H31D H 0.455944 0.754121 0.310992 0.143 Uiso 0.316(6) 1 calc R U P H 2
H31E H 0.401111 0.758632 0.347436 0.143 Uiso 0.316(6) 1 calc R U P H 2
H31F H 0.457124 0.704666 0.387374 0.143 Uiso 0.316(6) 1 calc R U P H 2
C32B C 0.3532(9) 0.7004(9) 0.1963(11) 0.100(4) Uani 0.316(6) 1 d D U P H 2
H32D H 0.377275 0.726005 0.168131 0.149 Uiso 0.316(6) 1 calc R U P H 2
H32E H 0.329777 0.662131 0.160257 0.149 Uiso 0.316(6) 1 calc R U P H 2
H32F H 0.324784 0.733488 0.208494 0.149 Uiso 0.316(6) 1 calc R U P H 2
C33B C 0.4559(10) 0.6198(12) 0.1857(12) 0.106(4) Uani 0.316(6) 1 d D U P H 2
H33D H 0.484822 0.659744 0.195225 0.159 Uiso 0.316(6) 1 calc R U P H 2
H33E H 0.475714 0.576304 0.175686 0.159 Uiso 0.316(6) 1 calc R U P H 2
H33F H 0.419247 0.629972 0.137207 0.159 Uiso 0.316(6) 1 calc R U P H 2
C34B C 0.4949(8) 0.5947(12) 0.3356(14) 0.113(5) Uani 0.316(6) 1 d D U P H 2
H34D H 0.522813 0.635646 0.345083 0.170 Uiso 0.316(6) 1 calc R U P H 2
H34E H 0.483819 0.586626 0.385004 0.170 Uiso 0.316(6) 1 calc R U P H 2
H34F H 0.515537 0.552257 0.324601 0.170 Uiso 0.316(6) 1 calc R U P H 2
B2 B 0.3742(2) 0.2048(3) 0.5122(3) 0.0655(11) Uani 0.408(9) 1 d D U P I 1
O3 O 0.3488(6) 0.1402(6) 0.5096(14) 0.072(2) Uani 0.408(9) 1 d D U P I 1
O4 O 0.4327(4) 0.2045(5) 0.5055(8) 0.076(2) Uani 0.408(9) 1 d D U P I 1
C53 C 0.4003(7) 0.0902(7) 0.5250(10) 0.080(3) Uani 0.408(9) 1 d D U P I 1
C54 C 0.4464(6) 0.1320(7) 0.4942(10) 0.085(2) Uani 0.408(9) 1 d D U P I 1
C55 C 0.3749(11) 0.0195(10) 0.4844(16) 0.090(5) Uani 0.408(9) 1 d D U P I 1
H55A H 0.354665 0.026452 0.424525 0.135 Uiso 0.408(9) 1 calc R U P I 1
H55B H 0.344914 0.001094 0.508014 0.135 Uiso 0.408(9) 1 calc R U P I 1
H55C H 0.408668 -0.014755 0.494353 0.135 Uiso 0.408(9) 1 calc R U P I 1
C56 C 0.4297(9) 0.0853(9) 0.6202(10) 0.109(4) Uani 0.408(9) 1 d D U P I 1
H56A H 0.429605 0.132457 0.644533 0.164 Uiso 0.408(9) 1 calc R U P I 1
H56B H 0.472240 0.068256 0.635214 0.164 Uiso 0.408(9) 1 calc R U P I 1
H56C H 0.406068 0.051973 0.641307 0.164 Uiso 0.408(9) 1 calc R U P I 1
C57 C 0.4277(10) 0.1253(12) 0.3952(11) 0.120(5) Uani 0.408(9) 1 d D U P I 1
H57A H 0.385212 0.108093 0.371252 0.180 Uiso 0.408(9) 1 calc R U P I 1
H57B H 0.455466 0.091615 0.382337 0.180 Uiso 0.408(9) 1 calc R U P I 1
H57C H 0.431069 0.172065 0.371832 0.180 Uiso 0.408(9) 1 calc R U P I 1
C58 C 0.5126(6) 0.1162(9) 0.5362(14) 0.113(4) Uani 0.408(9) 1 d D U P I 1
H58A H 0.526885 0.138155 0.591328 0.170 Uiso 0.408(9) 1 calc R U P I 1
H58B H 0.536079 0.135509 0.503280 0.170 Uiso 0.408(9) 1 calc R U P I 1
H58C H 0.518528 0.064532 0.541671 0.170 Uiso 0.408(9) 1 calc R U P I 1
B2B B 0.3742(2) 0.2048(3) 0.5122(3) 0.0655(11) Uani 0.592(9) 1 d D U P I 2
O3B O 0.3410(4) 0.1427(4) 0.4982(9) 0.0690(18) Uani 0.592(9) 1 d D U P I 2
O4B O 0.4364(3) 0.1910(4) 0.5418(5) 0.0818(19) Uani 0.592(9) 1 d D U P I 2
C53B C 0.3849(5) 0.0842(5) 0.5302(6) 0.0730(19) Uani 0.592(9) 1 d D U P I 2
C54B C 0.4475(4) 0.1165(5) 0.5341(7) 0.085(2) Uani 0.592(9) 1 d D U P I 2
C55B C 0.3595(9) 0.0210(8) 0.4722(12) 0.110(5) Uani 0.592(9) 1 d D U P I 2
H55D H 0.356607 0.033886 0.415714 0.164 Uiso 0.592(9) 1 calc R U P I 2
H55E H 0.318450 0.008618 0.472641 0.164 Uiso 0.592(9) 1 calc R U P I 2
H55F H 0.387053 -0.019965 0.491012 0.164 Uiso 0.592(9) 1 calc R U P I 2
C56B C 0.3872(7) 0.0705(5) 0.6199(6) 0.094(3) Uani 0.592(9) 1 d D U P I 2
H56D H 0.390195 0.116056 0.648840 0.141 Uiso 0.592(9) 1 calc R U P I 2
H56E H 0.423138 0.041059 0.649045 0.141 Uiso 0.592(9) 1 calc R U P I 2
H56F H 0.349595 0.045653 0.618571 0.141 Uiso 0.592(9) 1 calc R U P I 2
C57B C 0.4547(6) 0.1089(7) 0.4450(9) 0.109(3) Uani 0.592(9) 1 d D U P I 2
H57D H 0.416433 0.124108 0.401776 0.164 Uiso 0.592(9) 1 calc R U P I 2
H57E H 0.463138 0.059096 0.435753 0.164 Uiso 0.592(9) 1 calc R U P I 2
H57F H 0.488783 0.138916 0.443049 0.164 Uiso 0.592(9) 1 calc R U P I 2
C58B C 0.5043(5) 0.0958(7) 0.5993(10) 0.122(4) Uani 0.592(9) 1 d D U P I 2
H58D H 0.538218 0.125748 0.596398 0.183 Uiso 0.592(9) 1 calc R U P I 2
H58E H 0.513347 0.045760 0.591997 0.183 Uiso 0.592(9) 1 calc R U P I 2
H58F H 0.499734 0.101986 0.653494 0.183 Uiso 0.592(9) 1 calc R U P I 2
F1 F -0.04637(19) 0.3356(2) 0.13688(16) 0.1242(15) Uani 1 1 d . . . . .
F2 F 0.02897(18) 0.26484(13) 0.2147(2) 0.0944(10) Uani 1 1 d . . . . .
F3 F 0.05280(15) 0.36428(12) 0.16031(16) 0.0796(8) Uani 1 1 d . . . . .
F4 F -0.00273(15) 0.42888(13) 0.22081(18) 0.0812(8) Uani 1 1 d . . . . .
F5 F -0.02768(13) 0.32904(15) 0.27251(16) 0.0772(7) Uani 1 1 d . . . . .
F6 F 0.07219(13) 0.35610(15) 0.29753(16) 0.0781(7) Uani 1 1 d . . . . .
P1 P 0.13445(4) 0.57662(4) 0.33432(4) 0.03238(16) Uani 1 1 d . . . . .
P2 P 0.15445(4) 0.29588(4) 0.54086(4) 0.03402(16) Uani 1 1 d . . . . .
P3 P 0.01236(5) 0.34706(5) 0.21628(5) 0.0507(2) Uani 1 1 d . . . . .
Cl1 Cl 0.17671(4) 0.51844(4) 0.56639(4) 0.03982(16) Uani 1 1 d . . . . .
Fe1 Fe 0.14003(2) 0.44431(2) 0.44753(2) 0.03140(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.343(3) . ?
C1 C2 1.381(4) . ?
C1 P1 1.823(3) . ?
C2 C3 1.393(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.345(4) . ?
C5 C6 1.483(3) . ?
C6 N2 1.347(3) . ?
C6 C7 1.392(4) . ?
C7 C8 1.389(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(4) . ?
C9 H9 0.9500 . ?
C10 N2 1.344(3) . ?
C10 P2 1.826(3) . ?
C11 C12 1.379(5) . ?
C11 C16 1.397(4) . ?
C11 P1 1.791(3) . ?
C12 C13 1.386(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.350(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.378(5) . ?
C17 C18 1.407(5) . ?
C17 P1 1.800(3) . ?
C18 C19 1.401(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.361(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.392(4) . ?
C23 C24 1.393(4) . ?
C23 N3 1.429(4) . ?
C24 C25 1.401(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(4) . ?
C27 B1B 1.556(5) . ?
C27 B1 1.556(5) . ?
C28 H28 0.9500 . ?
C35 C40 1.399(4) . ?
C35 C36 1.401(5) . ?
C35 P2 1.798(3) . ?
C36 C37 1.383(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.382(5) . ?
C41 C42 1.405(4) . ?
C41 P2 1.809(3) . ?
C42 C43 1.395(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.396(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C52 1.388(4) . ?
C47 C48 1.403(5) . ?
C47 N4 1.437(4) . ?
C48 C49 1.387(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.377(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.375(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.412(5) . ?
C51 B2B 1.544(6) . ?
C51 B2 1.544(6) . ?
C52 H52 0.9500 . ?
C59 Cl2 1.643(11) . ?
C59 Cl3 1.696(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
O5 C60 1.29(2) . ?
O5 C62 1.42(2) . ?
C60 C61 1.518(13) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.517(13) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
O6 C64 1.28(2) . ?
O6 C66 1.41(3) . ?
C64 C65 1.531(13) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.502(13) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
O7 C68 1.27(2) . ?
O7 C70 1.43(2) . ?
C68 C69 1.507(13) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.504(13) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
O8 C72 1.26(2) . ?
O8 C74 1.46(2) . ?
C72 C73 1.518(13) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.517(13) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O9 C76 1.27(2) . ?
O9 C78 1.43(3) . ?
C76 C77 1.529(14) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.518(14) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 Cl5 1.51(8) . ?
C80 Cl4 1.690(14) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
N1 Fe1 2.152(2) . ?
N2 Fe1 2.152(2) . ?
N3 P1 1.604(2) . ?
N3 Fe1 2.102(2) . ?
N4 P2 1.604(2) . ?
N4 Fe1 2.105(2) . ?
B1 O2 1.363(7) . ?
B1 O1 1.388(7) . ?
O1 C29 1.453(7) . ?
O2 C30 1.488(8) . ?
C29 C32 1.515(10) . ?
C29 C31 1.527(11) . ?
C29 C30 1.542(10) . ?
C30 C34 1.524(10) . ?
C30 C33 1.531(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
B1B O1B 1.355(12) . ?
B1B O2B 1.379(12) . ?
O1B C29B 1.472(14) . ?
O2B C30B 1.484(14) . ?
C29B C32B 1.497(16) . ?
C29B C31B 1.520(16) . ?
C29B C30B 1.542(15) . ?
C30B C34B 1.517(17) . ?
C30B C33B 1.526(16) . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
B2 O3 1.341(13) . ?
B2 O4 1.399(10) . ?
O3 C53 1.468(13) . ?
O4 C54 1.424(12) . ?
C53 C55 1.521(14) . ?
C53 C56 1.541(15) . ?
C53 C54 1.557(16) . ?
C54 C58 1.480(14) . ?
C54 C57 1.609(18) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
B2B O3B 1.370(10) . ?
B2B O4B 1.376(8) . ?
O3B C53B 1.467(9) . ?
O4B C54B 1.435(9) . ?
C53B C55B 1.530(12) . ?
C53B C56B 1.544(11) . ?
C53B C54B 1.551(13) . ?
C54B C58B 1.455(12) . ?
C54B C57B 1.603(15) . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C57B H57D 0.9800 . ?
C57B H57E 0.9800 . ?
C57B H57F 0.9800 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
F1 P3 1.572(3) . ?
F2 P3 1.593(3) . ?
F3 P3 1.590(2) . ?
F4 P3 1.583(3) . ?
F5 P3 1.590(2) . ?
F6 P3 1.599(3) . ?
Cl1 Fe1 2.3723(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
N1 C1 C2 122.0(3) . . ?
N1 C1 P1 112.4(2) . . ?
C2 C1 P1 125.5(2) . . ?
C1 C2 C3 118.6(2) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 118.0(3) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 121.9(2) . . ?
N1 C5 C6 113.3(2) . . ?
C4 C5 C6 124.8(3) . . ?
N2 C6 C7 122.2(2) . . ?
N2 C6 C5 113.2(2) . . ?
C7 C6 C5 124.5(2) . . ?
C8 C7 C6 118.4(3) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C7 C8 C9 119.5(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 118.4(2) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
N2 C10 C9 122.8(3) . . ?
N2 C10 P2 113.1(2) . . ?
C9 C10 P2 124.1(2) . . ?
C12 C11 C16 119.9(3) . . ?
C12 C11 P1 118.0(2) . . ?
C16 C11 P1 122.1(3) . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 118.9(4) . . ?
C11 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C22 C17 C18 120.1(3) . . ?
C22 C17 P1 119.8(3) . . ?
C18 C17 P1 120.1(3) . . ?
C19 C18 C17 118.0(4) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C20 C19 C18 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 118.9(5) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C17 C22 C21 121.0(4) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C28 C23 C24 117.9(3) . . ?
C28 C23 N3 123.8(2) . . ?
C24 C23 N3 118.3(2) . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 120.7(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 119.9(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 118.5(3) . . ?
C26 C27 B1B 123.0(3) . . ?
C28 C27 B1B 118.5(3) . . ?
C26 C27 B1 123.0(3) . . ?
C28 C27 B1 118.5(3) . . ?
C23 C28 C27 122.6(3) . . ?
C23 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C40 C35 C36 120.1(3) . . ?
C40 C35 P2 120.9(3) . . ?
C36 C35 P2 119.0(2) . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 119.4(4) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C39 C38 C37 121.0(3) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 120.5(4) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C35 118.9(4) . . ?
C39 C40 H40 120.5 . . ?
C35 C40 H40 120.5 . . ?
C46 C41 C42 120.2(3) . . ?
C46 C41 P2 118.0(2) . . ?
C42 C41 P2 121.2(3) . . ?
C43 C42 C41 119.1(3) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C44 C43 C42 120.6(3) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 120.2(3) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 120.6(4) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 119.4(3) . . ?
C41 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C52 C47 C48 117.1(3) . . ?
C52 C47 N4 122.8(3) . . ?
C48 C47 N4 120.0(3) . . ?
C49 C48 C47 121.6(3) . . ?
C49 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C50 C49 C48 120.1(4) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 120.2(4) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 119.4(3) . . ?
C50 C51 B2B 121.1(4) . . ?
C52 C51 B2B 119.4(4) . . ?
C50 C51 B2 121.1(4) . . ?
C52 C51 B2 119.4(4) . . ?
C47 C52 C51 121.5(3) . . ?
C47 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
Cl2 C59 Cl3 118.6(8) . . ?
Cl2 C59 H59A 107.7 . . ?
Cl3 C59 H59A 107.7 . . ?
Cl2 C59 H59B 107.7 . . ?
Cl3 C59 H59B 107.7 . . ?
H59A C59 H59B 107.1 . . ?
C60 O5 C62 118.0(17) . . ?
O5 C60 C61 108(2) . . ?
O5 C60 H60A 110.0 . . ?
C61 C60 H60A 110.0 . . ?
O5 C60 H60B 110.0 . . ?
C61 C60 H60B 110.0 . . ?
H60A C60 H60B 108.4 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O5 C62 C63 108.4(18) . . ?
O5 C62 H62A 110.0 . . ?
C63 C62 H62A 110.0 . . ?
O5 C62 H62B 110.0 . . ?
C63 C62 H62B 110.0 . . ?
H62A C62 H62B 108.4 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C64 O6 C66 124(3) . . ?
O6 C64 C65 107(2) . . ?
O6 C64 H64A 110.3 . . ?
C65 C64 H64A 110.3 . . ?
O6 C64 H64B 110.3 . . ?
C65 C64 H64B 110.3 . . ?
H64A C64 H64B 108.6 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O6 C66 C67 116(3) . . ?
O6 C66 H66A 108.2 . . ?
C67 C66 H66A 108.2 . . ?
O6 C66 H66B 108.2 . . ?
C67 C66 H66B 108.2 . . ?
H66A C66 H66B 107.3 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C68 O7 C70 115.2(18) . . ?
O7 C68 C69 112(2) . . ?
O7 C68 H68A 109.3 . . ?
C69 C68 H68A 109.3 . . ?
O7 C68 H68B 109.3 . . ?
C69 C68 H68B 109.3 . . ?
H68A C68 H68B 108.0 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O7 C70 C71 112(2) . . ?
O7 C70 H70A 109.2 . . ?
C71 C70 H70A 109.2 . . ?
O7 C70 H70B 109.2 . . ?
C71 C70 H70B 109.2 . . ?
H70A C70 H70B 107.9 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 O8 C74 113.6(18) . . ?
O8 C72 C73 111.7(19) . . ?
O8 C72 H72A 109.3 . . ?
C73 C72 H72A 109.3 . . ?
O8 C72 H72B 109.3 . . ?
C73 C72 H72B 109.3 . . ?
H72A C72 H72B 107.9 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O8 C74 C75 107.7(19) . . ?
O8 C74 H74A 110.2 . . ?
C75 C74 H74A 110.2 . . ?
O8 C74 H74B 110.2 . . ?
C75 C74 H74B 110.2 . . ?
H74A C74 H74B 108.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C76 O9 C78 119(3) . . ?
O9 C76 C77 108(3) . . ?
O9 C76 H76A 110.1 . . ?
C77 C76 H76A 110.1 . . ?
O9 C76 H76B 110.1 . . ?
C77 C76 H76B 110.1 . . ?
H76A C76 H76B 108.4 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O9 C78 C79 111(3) . . ?
O9 C78 H78A 109.4 . . ?
C79 C78 H78A 109.4 . . ?
O9 C78 H78B 109.4 . . ?
C79 C78 H78B 109.4 . . ?
H78A C78 H78B 108.0 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
Cl5 C80 Cl4 107(4) . . ?
Cl5 C80 H80A 110.4 . . ?
Cl4 C80 H80A 110.4 . . ?
Cl5 C80 H80B 110.4 . . ?
Cl4 C80 H80B 110.4 . . ?
H80A C80 H80B 108.6 . . ?
C1 N1 C5 119.6(2) . . ?
C1 N1 Fe1 120.07(19) . . ?
C5 N1 Fe1 120.27(16) . . ?
C10 N2 C6 118.6(2) . . ?
C10 N2 Fe1 121.07(19) . . ?
C6 N2 Fe1 120.31(17) . . ?
C23 N3 P1 119.41(18) . . ?
C23 N3 Fe1 125.69(17) . . ?
P1 N3 Fe1 114.60(12) . . ?
C47 N4 P2 122.17(19) . . ?
C47 N4 Fe1 117.68(19) . . ?
P2 N4 Fe1 117.01(13) . . ?
O2 B1 O1 112.3(5) . . ?
O2 B1 C27 127.2(5) . . ?
O1 B1 C27 120.5(4) . . ?
B1 O1 C29 107.0(5) . . ?
B1 O2 C30 106.6(6) . . ?
O1 C29 C32 109.7(6) . . ?
O1 C29 C31 106.2(6) . . ?
C32 C29 C31 108.8(7) . . ?
O1 C29 C30 102.2(5) . . ?
C32 C29 C30 115.0(7) . . ?
C31 C29 C30 114.4(7) . . ?
O2 C30 C34 106.4(7) . . ?
O2 C30 C33 109.6(7) . . ?
C34 C30 C33 108.6(7) . . ?
O2 C30 C29 101.7(5) . . ?
C34 C30 C29 115.6(7) . . ?
C33 C30 C29 114.5(7) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1B B1B O2B 113.2(8) . . ?
O1B B1B C27 125.6(7) . . ?
O2B B1B C27 120.9(7) . . ?
B1B O1B C29B 104.6(10) . . ?
B1B O2B C30B 106.5(10) . . ?
O1B C29B C32B 108.9(13) . . ?
O1B C29B C31B 106.0(12) . . ?
C32B C29B C31B 111.5(13) . . ?
O1B C29B C30B 102.2(11) . . ?
C32B C29B C30B 113.2(14) . . ?
C31B C29B C30B 114.3(13) . . ?
O2B C30B C34B 111.4(14) . . ?
O2B C30B C33B 108.0(13) . . ?
C34B C30B C33B 108.1(14) . . ?
O2B C30B C29B 99.8(11) . . ?
C34B C30B C29B 114.7(14) . . ?
C33B C30B C29B 114.5(14) . . ?
C29B C31B H31D 109.5 . . ?
C29B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C29B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C29B C32B H32D 109.5 . . ?
C29B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C29B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C30B C33B H33D 109.5 . . ?
C30B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C30B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C30B C34B H34D 109.5 . . ?
C30B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C30B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
O3 B2 O4 114.8(9) . . ?
O3 B2 C51 126.9(8) . . ?
O4 B2 C51 117.6(6) . . ?
B2 O3 C53 104.6(10) . . ?
B2 O4 C54 106.4(8) . . ?
O3 C53 C55 108.3(12) . . ?
O3 C53 C56 105.3(13) . . ?
C55 C53 C56 113.2(14) . . ?
O3 C53 C54 103.0(10) . . ?
C55 C53 C54 119.0(14) . . ?
C56 C53 C54 106.8(13) . . ?
O4 C54 C58 111.5(10) . . ?
O4 C54 C53 103.0(9) . . ?
C58 C54 C53 116.6(14) . . ?
O4 C54 C57 103.2(12) . . ?
C58 C54 C57 110.7(13) . . ?
C53 C54 C57 110.8(12) . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O3B B2B O4B 110.9(6) . . ?
O3B B2B C51 121.0(6) . . ?
O4B B2B C51 127.2(5) . . ?
B2B O3B C53B 107.3(7) . . ?
B2B O4B C54B 110.2(6) . . ?
O3B C53B C55B 106.0(9) . . ?
O3B C53B C56B 106.2(8) . . ?
C55B C53B C56B 113.2(11) . . ?
O3B C53B C54B 103.7(7) . . ?
C55B C53B C54B 118.3(10) . . ?
C56B C53B C54B 108.3(9) . . ?
O4B C54B C58B 109.4(8) . . ?
O4B C54B C53B 101.1(7) . . ?
C58B C54B C53B 120.7(11) . . ?
O4B C54B C57B 104.8(9) . . ?
C58B C54B C57B 110.3(10) . . ?
C53B C54B C57B 109.2(8) . . ?
C53B C55B H55D 109.5 . . ?
C53B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C53B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C53B C56B H56D 109.5 . . ?
C53B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C53B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C54B C57B H57D 109.5 . . ?
C54B C57B H57E 109.5 . . ?
H57D C57B H57E 109.5 . . ?
C54B C57B H57F 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
C54B C58B H58D 109.5 . . ?
C54B C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
C54B C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
N3 P1 C11 114.55(12) . . ?
N3 P1 C17 115.08(15) . . ?
C11 P1 C17 108.23(14) . . ?
N3 P1 C1 103.31(12) . . ?
C11 P1 C1 106.10(14) . . ?
C17 P1 C1 109.00(13) . . ?
N4 P2 C35 119.05(13) . . ?
N4 P2 C41 113.23(15) . . ?
C35 P2 C41 108.60(13) . . ?
N4 P2 C10 104.15(12) . . ?
C35 P2 C10 104.29(14) . . ?
C41 P2 C10 106.28(13) . . ?
F1 P3 F4 92.1(2) . . ?
F1 P3 F5 89.29(18) . . ?
F4 P3 F5 89.51(15) . . ?
F1 P3 F3 90.91(18) . . ?
F4 P3 F3 91.08(14) . . ?
F5 P3 F3 179.37(18) . . ?
F1 P3 F2 89.6(2) . . ?
F4 P3 F2 178.2(2) . . ?
F5 P3 F2 89.94(15) . . ?
F3 P3 F2 89.47(14) . . ?
F1 P3 F6 178.19(19) . . ?
F4 P3 F6 89.61(16) . . ?
F5 P3 F6 90.14(15) . . ?
F3 P3 F6 89.64(16) . . ?
F2 P3 F6 88.66(18) . . ?
N3 Fe1 N4 117.45(9) . . ?
N3 Fe1 N2 144.70(9) . . ?
N4 Fe1 N2 81.45(9) . . ?
N3 Fe1 N1 80.30(9) . . ?
N4 Fe1 N1 151.37(10) . . ?
N2 Fe1 N1 72.54(8) . . ?
N3 Fe1 Cl1 102.04(7) . . ?
N4 Fe1 Cl1 101.34(7) . . ?
N2 Fe1 Cl1 102.83(6) . . ?
N1 Fe1 Cl1 96.00(6) . . ?

_refine_diff_density_max         1.152
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_gr535
_database_code_depnum_ccdc_archive 'CCDC 2070173'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2021-03-13 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H26 Cl2 Fe N2 P2, C4 H8 O'
_chemical_formula_sum            'C38 H34 Cl2 Fe N2 O P2'
_chemical_formula_weight         723.36

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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 2'
_space_group_name_Hall           'I 2y'

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

_cell_length_a                   19.7052(3)
_cell_length_b                   7.96440(10)
_cell_length_c                   22.6050(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.9940(10)
_cell_angle_gamma                90
_cell_volume                     3482.52(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    14638
_cell_measurement_theta_min      2.7190
_cell_measurement_theta_max      68.5890

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    6.010
_shelx_estimated_absorpt_T_min   0.532
_shelx_estimated_absorpt_T_max   0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67448
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Cu-target micro-focus rotating anode'
_diffrn_source_type              
'Micromax-007HF (Cu) micro-focus rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       
'Rigaku AFC10K Saturn 944+ CCD-based X-ray diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26906
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.729
_diffrn_reflns_theta_max         69.143
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0713392000
_diffrn_orient_matrix_UB_12      0.0777393000
_diffrn_orient_matrix_UB_13      -0.0249102000
_diffrn_orient_matrix_UB_21      -0.0228579000
_diffrn_orient_matrix_UB_22      -0.1643757000
_diffrn_orient_matrix_UB_23      -0.0340581000
_diffrn_orient_matrix_UB_31      -0.0271485000
_diffrn_orient_matrix_UB_32      -0.0659847000
_diffrn_orient_matrix_UB_33      0.0551041000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   1.00    1.00    --  -20.00   0.00-180.00  180
  2  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00   0.00   45
  3  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00   0.00   45
  4  ω    -25.00  43.00   1.00    1.00    --  -20.00  36.00 120.00   68
  5  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00-180.00   45
  6  ω   -173.00-128.00   1.00    4.00    --  -92.00 -36.00 120.00   45
  7  ω   -133.00 -88.00   1.00    4.00    --  -92.00 -36.00 -60.00   45
  8  ω   -104.00 -59.00   1.00    4.00    --  -92.00  36.00  60.00   45
  9  ω   -122.00 -77.00   1.00    4.00    --  -92.00 -72.00  60.00   45
 10  ω   -174.00 -78.00   1.00    4.00    --  -92.00 -72.00-120.00   96
 11  ω    -93.00 -35.00   1.00    4.00    --  -92.00  36.00-120.00   58
 12  ω   -176.00 -77.00   1.00    4.00    --  -92.00 -72.00 -60.00   99
 13  ω   -147.00 -75.00   1.00    4.00    --  -92.00 -72.00-180.00   72
 14  ω   -176.00 -77.00   1.00    4.00    --  -92.00 -72.00 120.00   99
 15  ω   -177.00-116.00   1.00    4.00    --  -92.00 -36.00  60.00   61
 16  ω    -87.00  -9.00   1.00    4.00    --  -92.00  36.00 -60.00   78
 17  ω   -102.00 -14.00   1.00    4.00    --  -92.00  36.00   0.00   88
 18  ω   -102.00 -21.00   1.00    4.00    --  -92.00  72.00 120.00   81
 19  ω   -175.00-104.00   1.00    4.00    --  -92.00 -36.00   0.00   71
 20  ω   -104.00 -52.00   1.00    4.00    --  -92.00  72.00  60.00   52
 21  ω   -109.00 -14.00   1.00    4.00    --  -92.00  72.00-120.00   95
 22  ω   -105.00 -24.00   1.00    4.00    --  -92.00  36.00-120.00   81
 23  ω   -105.00  -2.00   1.00    4.00    --  -92.00  36.00-180.00  103
 24  ω   -106.00  -2.00   1.00    4.00    --  -92.00  72.00 -60.00  104
 25  ω   -106.00  -2.00   1.00    4.00    --  -92.00  72.00 -60.00  104
 26  ω   -107.00 -29.00   1.00    4.00    --  -92.00  72.00   0.00   78
 27  ω   -117.00 -72.00   1.00    4.00    --  -92.00  72.00 180.00   45
;

_reflns_number_total             6242
_reflns_number_gt                6141
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_max     0.920
_reflns_Friedel_fraction_full    0.939

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1005 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Refined as a 2-component inversion twin. Flack parameter 0.499(5). 

The structure is pseudo-inversion symmetric emulating space group 
I2/c. Exact higher symmetry is broken by ordering of the solvate THF 
molecule. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0496P)²+1.8682P] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.499(5)
_chemical_absolute_configuration ukn
_refine_ls_number_reflns         6242
_refine_ls_number_parameters     417
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.000000 0.89108(9) 0.500000 0.01856(18) Uani 1 2 d S T P . .
Fe2 Fe 0.500000 0.53597(9) 0.500000 0.01721(17) Uani 1 2 d S T P . .
Cl1 Cl -0.06877(4) 1.02125(11) 0.55448(3) 0.02390(18) Uani 1 1 d . . . . .
Cl2 Cl 0.42837(4) 0.40554(10) 0.55137(3) 0.02334(19) Uani 1 1 d . . . . .
P1 P 0.12791(4) 0.91277(11) 0.61766(4) 0.02018(19) Uani 1 1 d . . . . .
P2 P 0.37409(4) 0.51593(11) 0.38101(3) 0.01977(19) Uani 1 1 d . . . . .
O1 O 0.47181(17) 1.1169(4) 0.25658(14) 0.0477(7) Uani 1 1 d . . . . .
N1 N 0.04984(15) 0.6828(4) 0.54868(12) 0.0191(6) Uani 1 1 d . . . . .
N2 N 0.45181(15) 0.7436(4) 0.45015(12) 0.0182(6) Uani 1 1 d . . . . .
C1 C 0.02494(15) 0.5304(5) 0.52907(13) 0.0192(6) Uani 1 1 d . . . . .
C2 C 0.04459(19) 0.3854(6) 0.56194(15) 0.0227(7) Uani 1 1 d . . . . .
H2 H 0.026430 0.279237 0.547672 0.027 Uiso 1 1 calc R U . . .
C3 C 0.09123(19) 0.3985(5) 0.61599(16) 0.0254(8) Uani 1 1 d . . . . .
H3 H 0.104952 0.301112 0.639519 0.030 Uiso 1 1 calc R U . . .
C4 C 0.11782(18) 0.5547(5) 0.63562(15) 0.0254(7) Uani 1 1 d . . . . .
H4 H 0.149935 0.565196 0.672540 0.030 Uiso 1 1 calc R U . . .
C5 C 0.09665(18) 0.6960(5) 0.60029(15) 0.0217(8) Uani 1 1 d . . . . .
C6 C 0.15019(16) 0.9002(5) 0.70021(14) 0.0228(7) Uani 1 1 d . . . . .
C7 C 0.0972(2) 0.9435(5) 0.73047(16) 0.0321(8) Uani 1 1 d . . . . .
H7 H 0.054183 0.981180 0.708036 0.038 Uiso 1 1 calc R U . . .
C8 C 0.1064(2) 0.9325(5) 0.79268(16) 0.0362(8) Uani 1 1 d . . . . .
H8 H 0.069798 0.962032 0.812667 0.043 Uiso 1 1 calc R U . . .
C9 C 0.1689(2) 0.8785(6) 0.82536(16) 0.0353(9) Uani 1 1 d . . . . .
H9 H 0.175615 0.871411 0.868033 0.042 Uiso 1 1 calc R U . . .
C10 C 0.2218(2) 0.8345(6) 0.79606(16) 0.0357(9) Uani 1 1 d . . . . .
H10 H 0.264478 0.795434 0.818700 0.043 Uiso 1 1 calc R U . . .
C11 C 0.21304(19) 0.8469(5) 0.73407(16) 0.0307(8) Uani 1 1 d . . . . .
H11 H 0.250107 0.818978 0.714484 0.037 Uiso 1 1 calc R U . . .
C12 C 0.21118(17) 0.9072(5) 0.59367(14) 0.0242(7) Uani 1 1 d . . . . .
C13 C 0.25615(19) 0.7698(5) 0.59876(18) 0.0336(8) Uani 1 1 d . . . . .
H13 H 0.243014 0.666375 0.614245 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3197(2) 0.7833(6) 0.58140(19) 0.0418(10) Uani 1 1 d . . . . .
H14 H 0.350106 0.689629 0.585298 0.050 Uiso 1 1 calc R U . . .
C15 C 0.3388(2) 0.9319(7) 0.55861(17) 0.0404(10) Uani 1 1 d . . . . .
H15 H 0.382595 0.940779 0.547145 0.048 Uiso 1 1 calc R U . . .
C16 C 0.2950(2) 1.0689(6) 0.55215(18) 0.0365(10) Uani 1 1 d . . . . .
H16 H 0.308406 1.171245 0.536102 0.044 Uiso 1 1 calc R U . . .
C17 C 0.2312(2) 1.0558(6) 0.56931(16) 0.0292(8) Uani 1 1 d . . . . .
H17 H 0.200759 1.149398 0.564364 0.035 Uiso 1 1 calc R U . . .
C18 C 0.47656(15) 0.8957(5) 0.46994(13) 0.0189(7) Uani 1 1 d . . . . .
C19 C 0.46056(17) 1.0410(6) 0.43600(15) 0.0230(7) Uani 1 1 d . . . . .
H19 H 0.478068 1.147131 0.450920 0.028 Uiso 1 1 calc R U . . .
C20 C 0.41822(18) 1.0262(6) 0.37966(15) 0.0272(7) Uani 1 1 d . . . . .
H20 H 0.407522 1.122374 0.354760 0.033 Uiso 1 1 calc R U . . .
C21 C 0.39154(18) 0.8703(5) 0.35982(15) 0.0265(8) Uani 1 1 d . . . . .
H21 H 0.362369 0.859239 0.321390 0.032 Uiso 1 1 calc R U . . .
C22 C 0.40785(17) 0.7311(5) 0.39657(15) 0.0205(7) Uani 1 1 d . . . . .
C23 C 0.29433(16) 0.5310(6) 0.41109(13) 0.0233(7) Uani 1 1 d . . . . .
C24 C 0.2617(2) 0.6797(6) 0.42179(17) 0.0332(9) Uani 1 1 d . . . . .
H24 H 0.282032 0.784269 0.414886 0.040 Uiso 1 1 calc R U . . .
C25 C 0.2001(2) 0.6770(6) 0.44232(19) 0.0410(10) Uani 1 1 d . . . . .
H25 H 0.178576 0.779195 0.450217 0.049 Uiso 1 1 calc R U . . .
C26 C 0.1696(2) 0.5242(7) 0.45138(17) 0.0425(10) Uani 1 1 d . . . . .
H26 H 0.126123 0.522001 0.463632 0.051 Uiso 1 1 calc R U . . .
C27 C 0.2024(2) 0.3752(7) 0.44265(19) 0.0402(10) Uani 1 1 d . . . . .
H27 H 0.181998 0.270909 0.449850 0.048 Uiso 1 1 calc R U . . .
C28 C 0.2651(2) 0.3784(6) 0.42336(17) 0.0324(9) Uani 1 1 d . . . . .
H28 H 0.288260 0.276188 0.418471 0.039 Uiso 1 1 calc R U . . .
C29 C 0.34259(16) 0.5268(5) 0.29912(13) 0.0221(7) Uani 1 1 d . . . . .
C30 C 0.28057(18) 0.6027(5) 0.27167(15) 0.0258(8) Uani 1 1 d . . . . .
H30 H 0.250625 0.649930 0.295549 0.031 Uiso 1 1 calc R U . . .
C31 C 0.26309(19) 0.6084(5) 0.20920(15) 0.0320(8) Uani 1 1 d . . . . .
H31 H 0.221678 0.662967 0.190453 0.038 Uiso 1 1 calc R U . . .
C32 C 0.3052(2) 0.5356(6) 0.17398(15) 0.0336(8) Uani 1 1 d . . . . .
H32 H 0.292559 0.540314 0.131304 0.040 Uiso 1 1 calc R U . . .
C33 C 0.3653(2) 0.4565(5) 0.20056(15) 0.0320(8) Uani 1 1 d . . . . .
H33 H 0.393946 0.405467 0.176295 0.038 Uiso 1 1 calc R U . . .
C34 C 0.38420(18) 0.4512(5) 0.26333(15) 0.0272(8) Uani 1 1 d . . . . .
H34 H 0.425593 0.395874 0.281688 0.033 Uiso 1 1 calc R U . . .
C35 C 0.4443(2) 1.0398(6) 0.2000(2) 0.0504(10) Uani 1 1 d . . . . .
H35A H 0.467716 1.082957 0.168044 0.060 Uiso 1 1 calc R U . . .
H35B H 0.394096 1.061878 0.188202 0.060 Uiso 1 1 calc R U . . .
C36 C 0.4579(3) 0.8553(7) 0.2099(3) 0.0599(15) Uani 1 1 d . . . . .
H36A H 0.467159 0.801072 0.172869 0.072 Uiso 1 1 calc R U . . .
H36B H 0.417938 0.798966 0.222183 0.072 Uiso 1 1 calc R U . . .
C37 C 0.5215(3) 0.8478(6) 0.2603(3) 0.0634(15) Uani 1 1 d . . . . .
H37A H 0.512132 0.780180 0.294638 0.076 Uiso 1 1 calc R U . . .
H37B H 0.561372 0.798773 0.245688 0.076 Uiso 1 1 calc R U . . .
C38 C 0.5350(2) 1.0296(7) 0.2785(2) 0.0496(11) Uani 1 1 d . . . . .
H38A H 0.548024 1.039791 0.322832 0.060 Uiso 1 1 calc R U . . .
H38B H 0.572883 1.075856 0.260238 0.060 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 N1 2.125(3) 2_556 ?
Fe1 N1 2.125(3) . ?
Fe1 Cl1 2.2504(8) 2_556 ?
Fe1 Cl1 2.2504(8) . ?
Fe2 N2 2.121(3) . ?
Fe2 N2 2.121(3) 2_656 ?
Fe2 Cl2 2.2461(8) . ?
Fe2 Cl2 2.2461(8) 2_656 ?
P1 C12 1.824(3) . ?
P1 C6 1.836(3) . ?
P1 C5 1.850(4) . ?
P2 C23 1.832(3) . ?
P2 C29 1.839(3) . ?
P2 C22 1.848(4) . ?
O1 C35 1.429(5) . ?
O1 C38 1.430(6) . ?
N1 C5 1.346(4) . ?
N1 C1 1.352(5) . ?
N2 C18 1.349(5) . ?
N2 C22 1.352(4) . ?
C1 C2 1.388(6) . ?
C1 C1 1.483(6) 2_556 ?
C2 C3 1.386(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(5) . ?
C4 H4 0.9500 . ?
C6 C11 1.392(5) . ?
C6 C7 1.396(5) . ?
C7 C8 1.386(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.394(6) . ?
C12 C13 1.399(6) . ?
C13 C14 1.387(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.392(6) . ?
C18 C18 1.491(6) 2_656 ?
C19 C20 1.388(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(5) . ?
C21 H21 0.9500 . ?
C23 C24 1.390(6) . ?
C23 C28 1.396(6) . ?
C24 C25 1.380(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.394(5) . ?
C29 C30 1.398(5) . ?
C30 C31 1.389(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.375(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.503(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.526(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.514(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?

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
N1 Fe1 N1 77.34(16) 2_556 . ?
N1 Fe1 Cl1 110.09(8) 2_556 2_556 ?
N1 Fe1 Cl1 112.09(8) . 2_556 ?
N1 Fe1 Cl1 112.09(8) 2_556 . ?
N1 Fe1 Cl1 110.08(8) . . ?
Cl1 Fe1 Cl1 125.13(6) 2_556 . ?
N2 Fe2 N2 77.52(16) . 2_656 ?
N2 Fe2 Cl2 111.93(8) . . ?
N2 Fe2 Cl2 110.35(8) 2_656 . ?
N2 Fe2 Cl2 110.35(8) . 2_656 ?
N2 Fe2 Cl2 111.93(8) 2_656 2_656 ?
Cl2 Fe2 Cl2 124.90(6) . 2_656 ?
C12 P1 C6 104.26(14) . . ?
C12 P1 C5 101.31(18) . . ?
C6 P1 C5 99.81(17) . . ?
C23 P2 C29 102.81(14) . . ?
C23 P2 C22 99.88(18) . . ?
C29 P2 C22 100.85(17) . . ?
C35 O1 C38 104.9(3) . . ?
C5 N1 C1 120.0(3) . . ?
C5 N1 Fe1 124.1(3) . . ?
C1 N1 Fe1 115.4(2) . . ?
C18 N2 C22 119.5(3) . . ?
C18 N2 Fe2 115.3(2) . . ?
C22 N2 Fe2 124.3(2) . . ?
N1 C1 C2 121.7(3) . . ?
N1 C1 C1 115.35(19) . 2_556 ?
C2 C1 C1 123.0(2) . 2_556 ?
C3 C2 C1 118.7(4) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 120.8(3) . . ?
N1 C5 P1 113.7(3) . . ?
C4 C5 P1 125.4(3) . . ?
C11 C6 C7 118.4(3) . . ?
C11 C6 P1 126.2(3) . . ?
C7 C6 P1 115.4(2) . . ?
C8 C7 C6 121.1(3) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C6 120.3(4) . . ?
C10 C11 H11 119.8 . . ?
C6 C11 H11 119.8 . . ?
C17 C12 C13 118.3(3) . . ?
C17 C12 P1 115.8(3) . . ?
C13 C12 P1 125.9(3) . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 119.5(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C12 120.9(4) . . ?
C16 C17 H17 119.5 . . ?
C12 C17 H17 119.5 . . ?
N2 C18 C19 122.3(3) . . ?
N2 C18 C18 115.10(19) . 2_656 ?
C19 C18 C18 122.6(2) . 2_656 ?
C20 C19 C18 117.9(4) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
C19 C20 C21 119.8(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 119.4(3) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
N2 C22 C21 120.9(3) . . ?
N2 C22 P2 112.6(3) . . ?
C21 C22 P2 126.4(3) . . ?
C24 C23 C28 119.0(3) . . ?
C24 C23 P2 125.4(3) . . ?
C28 C23 P2 115.6(3) . . ?
C25 C24 C23 120.7(4) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 119.7(4) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 119.8(5) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C23 120.3(5) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C34 C29 C30 119.4(3) . . ?
C34 C29 P2 116.2(2) . . ?
C30 C29 P2 124.5(3) . . ?
C31 C30 C29 119.4(3) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C32 C31 C30 120.8(3) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C33 C32 C31 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 119.9(3) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C29 C34 C33 120.3(3) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
O1 C35 C36 105.1(4) . . ?
O1 C35 H35A 110.7 . . ?
C36 C35 H35A 110.7 . . ?
O1 C35 H35B 110.7 . . ?
C36 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
C35 C36 C37 104.3(4) . . ?
C35 C36 H36A 110.9 . . ?
C37 C36 H36A 110.9 . . ?
C35 C36 H36B 110.9 . . ?
C37 C36 H36B 110.9 . . ?
H36A C36 H36B 108.9 . . ?
C38 C37 C36 104.0(4) . . ?
C38 C37 H37A 111.0 . . ?
C36 C37 H37A 111.0 . . ?
C38 C37 H37B 111.0 . . ?
C36 C37 H37B 111.0 . . ?
H37A C37 H37B 109.0 . . ?
O1 C38 C37 105.9(4) . . ?
O1 C38 H38A 110.5 . . ?
C37 C38 H38A 110.5 . . ?
O1 C38 H38B 110.5 . . ?
C37 C38 H38B 110.5 . . ?
H38A C38 H38B 108.7 . . ?

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
C5 N1 C1 C2 2.3(5) . . . . ?
Fe1 N1 C1 C2 -169.5(3) . . . . ?
C5 N1 C1 C1 -178.5(3) . . . 2_556 ?
Fe1 N1 C1 C1 9.8(4) . . . 2_556 ?
N1 C1 C2 C3 -0.4(5) . . . . ?
C1 C1 C2 C3 -179.6(4) 2_556 . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C1 N1 C5 C4 -2.9(5) . . . . ?
Fe1 N1 C5 C4 168.1(3) . . . . ?
C1 N1 C5 P1 177.0(2) . . . . ?
Fe1 N1 C5 P1 -12.0(4) . . . . ?
C3 C4 C5 N1 1.7(5) . . . . ?
C3 C4 C5 P1 -178.2(3) . . . . ?
C12 P1 C5 N1 -100.8(3) . . . . ?
C6 P1 C5 N1 152.4(3) . . . . ?
C12 P1 C5 C4 79.1(3) . . . . ?
C6 P1 C5 C4 -27.7(3) . . . . ?
C12 P1 C6 C11 -17.5(4) . . . . ?
C5 P1 C6 C11 86.9(4) . . . . ?
C12 P1 C6 C7 164.8(3) . . . . ?
C5 P1 C6 C7 -90.8(3) . . . . ?
C11 C6 C7 C8 -0.6(6) . . . . ?
P1 C6 C7 C8 177.2(3) . . . . ?
C6 C7 C8 C9 0.2(6) . . . . ?
C7 C8 C9 C10 -0.5(6) . . . . ?
C8 C9 C10 C11 1.1(7) . . . . ?
C9 C10 C11 C6 -1.5(6) . . . . ?
C7 C6 C11 C10 1.3(6) . . . . ?
P1 C6 C11 C10 -176.3(3) . . . . ?
C6 P1 C12 C17 -110.8(3) . . . . ?
C5 P1 C12 C17 145.9(3) . . . . ?
C6 P1 C12 C13 67.9(4) . . . . ?
C5 P1 C12 C13 -35.4(3) . . . . ?
C17 C12 C13 C14 1.7(6) . . . . ?
P1 C12 C13 C14 -177.0(3) . . . . ?
C12 C13 C14 C15 -0.5(6) . . . . ?
C13 C14 C15 C16 -0.6(7) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C15 C16 C17 C12 0.9(6) . . . . ?
C13 C12 C17 C16 -1.9(6) . . . . ?
P1 C12 C17 C16 176.9(3) . . . . ?
C22 N2 C18 C19 -2.5(5) . . . . ?
Fe2 N2 C18 C19 167.1(3) . . . . ?
C22 N2 C18 C18 178.8(3) . . . 2_656 ?
Fe2 N2 C18 C18 -11.6(4) . . . 2_656 ?
N2 C18 C19 C20 -0.7(5) . . . . ?
C18 C18 C19 C20 177.8(4) 2_656 . . . ?
C18 C19 C20 C21 2.1(5) . . . . ?
C19 C20 C21 C22 -0.3(6) . . . . ?
C18 N2 C22 C21 4.4(5) . . . . ?
Fe2 N2 C22 C21 -164.2(3) . . . . ?
C18 N2 C22 P2 -174.9(2) . . . . ?
Fe2 N2 C22 P2 16.5(4) . . . . ?
C20 C21 C22 N2 -3.1(5) . . . . ?
C20 C21 C22 P2 176.2(3) . . . . ?
C23 P2 C22 N2 92.8(3) . . . . ?
C29 P2 C22 N2 -161.9(2) . . . . ?
C23 P2 C22 C21 -86.4(3) . . . . ?
C29 P2 C22 C21 18.8(4) . . . . ?
C29 P2 C23 C24 -84.8(3) . . . . ?
C22 P2 C23 C24 18.8(3) . . . . ?
C29 P2 C23 C28 94.7(3) . . . . ?
C22 P2 C23 C28 -161.7(3) . . . . ?
C28 C23 C24 C25 -2.1(5) . . . . ?
P2 C23 C24 C25 177.4(3) . . . . ?
C23 C24 C25 C26 -1.2(6) . . . . ?
C24 C25 C26 C27 3.1(6) . . . . ?
C25 C26 C27 C28 -1.6(6) . . . . ?
C26 C27 C28 C23 -1.8(6) . . . . ?
C24 C23 C28 C27 3.6(5) . . . . ?
P2 C23 C28 C27 -175.9(3) . . . . ?
C23 P2 C29 C34 -154.2(3) . . . . ?
C22 P2 C29 C34 103.0(3) . . . . ?
C23 P2 C29 C30 25.0(4) . . . . ?
C22 P2 C29 C30 -77.9(4) . . . . ?
C34 C29 C30 C31 -3.0(6) . . . . ?
P2 C29 C30 C31 177.8(3) . . . . ?
C29 C30 C31 C32 2.0(6) . . . . ?
C30 C31 C32 C33 -0.1(6) . . . . ?
C31 C32 C33 C34 -0.7(6) . . . . ?
C30 C29 C34 C33 2.3(6) . . . . ?
P2 C29 C34 C33 -178.5(3) . . . . ?
C32 C33 C34 C29 -0.4(6) . . . . ?
C38 O1 C35 C36 40.2(5) . . . . ?
O1 C35 C36 C37 -27.0(5) . . . . ?
C35 C36 C37 C38 4.7(6) . . . . ?
C35 O1 C38 C37 -37.1(5) . . . . ?
C36 C37 C38 O1 19.2(5) . . . . ?

_refine_diff_density_max         0.317
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_gr569
_database_code_depnum_ccdc_archive 'CCDC 2070174'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2021-03-13 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C48 H39 Br0.37 Cl0.63 Fe N5 P2, C46 H36 Br0.27 Cl0.73 Fe N4 P2, C46 H36 Br0.22 Cl0.77 Fe N4 P2, 3(F6 P3), 4.38(C4 H10 O)'
_chemical_formula_sum            
'C157.51 H154.77 Br0.87 Cl2.13 F18 Fe3 N13 O4.38 P9'
_chemical_formula_weight         3233.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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                   15.2634(3)
_cell_length_b                   20.6508(4)
_cell_length_c                   24.3094(3)
_cell_angle_alpha                85.5320(10)
_cell_angle_beta                 81.3540(10)
_cell_angle_gamma                82.679(2)
_cell_volume                     7500.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    25547
_cell_measurement_theta_min      2.9350
_cell_measurement_theta_max      68.3460

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             3335
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.515
_shelx_estimated_absorpt_T_min   0.613
_shelx_estimated_absorpt_T_max   0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48317
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Cu-target micro-focus rotating anode'
_diffrn_source_type              
'Micromax-007HF (Cu) micro-focus rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       
'Rigaku AFC10K Saturn 944+ CCD-based X-ray diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            115627
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.754
_diffrn_reflns_theta_max         69.557
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             27094
_reflns_number_gt                22290
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1005 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Iron bound chloride atoms are disordered with a small fraction of 
bromide. Positions and ADPs of overlapping atoms were constrained 
to be each identical. Subject to these conditions occupancy ratios
refined to to 0.773(4) to 0.227(4) for Cl1/Br1, to 0.726(4) to 0.274(4) 
for Cl2/Br2, and 0.626(4) to 0.374(4) for Cl3/Br3. 

Several solvent occupied pockets were refined as consisting of 
disordered diethyl ether molecules. All diethyl ether moieties 
were restrained to have similar geometries. Uij components 
of ADPs for disordered atoms closer to each other than 2.0 Angstrom 
were restrained to be similar. Occupancies were constrained to unity 
where two moieties overlapped. For all other moieties no attempts were 
made to match occupancies. Subject to these conditions the occupancy 
rates of the diethyl ether moieties to 0.687(8) (O1), 0.623(5) (O2), 
0.639(5) (O3), 0.711(7) (O4), 0.313(8) (O5), 0.377(5) (O6), 0.289(7) 
(O7), 0.377(5) (O8), and 0.361(5) (O9).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0825P)²+8.3729P] 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         27094
_refine_ls_number_parameters     2108
_refine_ls_number_restraints     762
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1673
_refine_ls_wR_factor_gt          0.1543
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.038
_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
Fe1 Fe 0.97979(4) 0.49560(3) 0.15608(2) 0.03352(15) Uani 1 1 d . . . . .
Cl1 Cl 0.94106(5) 0.61056(4) 0.13141(3) 0.0399(3) Uani 0.773(4) 1 d . . P A 1
Br1 Br 0.94106(5) 0.61056(4) 0.13141(3) 0.0399(3) Uani 0.227(4) 1 d . . P A 2
Fe2 Fe 0.48786(4) 0.18222(3) 0.47297(2) 0.02839(14) Uani 1 1 d . . . . .
Cl2 Cl 0.45084(5) 0.17042(3) 0.57347(3) 0.0368(3) Uani 0.726(4) 1 d . . P B 1
Br2 Br 0.45084(5) 0.17042(3) 0.57347(3) 0.0368(3) Uani 0.274(4) 1 d . . P B 2
Fe3 Fe 0.28243(4) 0.92723(3) 0.06853(2) 0.02780(14) Uani 1 1 d . . . . .
Cl3 Cl 0.41057(4) 0.83717(3) 0.06871(2) 0.0344(2) Uani 0.626(4) 1 d . . P C 1
Br3 Br 0.41057(4) 0.83717(3) 0.06871(2) 0.0344(2) Uani 0.374(4) 1 d . . P C 2
P1 P 1.18896(6) 0.49676(5) 0.15241(4) 0.0334(2) Uani 1 1 d . . . . .
P2 P 0.77860(7) 0.46404(5) 0.18143(4) 0.0366(2) Uani 1 1 d . . . . .
P3 P 0.69551(6) 0.18255(4) 0.47273(4) 0.0286(2) Uani 1 1 d . . . . .
P4 P 0.28928(6) 0.20218(5) 0.44419(4) 0.0308(2) Uani 1 1 d . . . . .
P5 P 0.30149(6) 0.97111(5) 0.18996(4) 0.0297(2) Uani 1 1 d . . . . .
P6 P 0.25985(6) 0.87832(4) -0.05092(3) 0.02800(19) Uani 1 1 d . . . . .
P7 P 0.04533(8) 0.27454(5) 0.14833(4) 0.0443(3) Uani 1 1 d . . . . .
P8 P 0.53946(8) 0.12348(5) 0.28471(4) 0.0416(3) Uani 1 1 d . . . . .
P9 P 0.500000 0.500000 0.000000 0.0399(3) Uani 1 2 d S . P . .
P10 P 0.000000 0.000000 0.500000 0.0391(3) Uani 1 2 d S . P . .
F1 F 0.0634(2) 0.20115(13) 0.12981(11) 0.0584(7) Uani 1 1 d . . . . .
F2 F 0.0881(2) 0.29966(15) 0.08804(11) 0.0656(8) Uani 1 1 d . . . . .
F3 F -0.04991(19) 0.28302(17) 0.12820(12) 0.0682(8) Uani 1 1 d . . . . .
F4 F 0.00185(19) 0.24965(12) 0.20914(10) 0.0546(7) Uani 1 1 d . . . . .
F5 F 0.1416(2) 0.26493(15) 0.16833(13) 0.0655(8) Uani 1 1 d . . . . .
F6 F 0.0291(2) 0.34721(13) 0.16819(13) 0.0691(8) Uani 1 1 d . . . . .
F7 F 0.5333(2) 0.16537(14) 0.33781(11) 0.0690(9) Uani 1 1 d . . . . .
F8 F 0.58638(18) 0.06200(14) 0.31751(10) 0.0584(7) Uani 1 1 d . . . . .
F9 F 0.63508(19) 0.14643(15) 0.26097(10) 0.0599(7) Uani 1 1 d . . . . .
F10 F 0.4921(2) 0.18455(14) 0.25214(12) 0.0669(8) Uani 1 1 d . . . . .
F11 F 0.44422(16) 0.09959(12) 0.30842(10) 0.0473(6) Uani 1 1 d . . . . .
F12 F 0.54631(17) 0.08131(13) 0.23163(9) 0.0494(6) Uani 1 1 d . . . . .
F13 F 0.46252(17) 0.46866(12) 0.05987(10) 0.0536(7) Uani 1 1 d . . . . .
F14 F 0.50808(19) 0.56636(12) 0.02714(11) 0.0552(7) Uani 1 1 d . . . . .
F15 F 0.59955(16) 0.47240(13) 0.00981(11) 0.0541(7) Uani 1 1 d . . . . .
F16 F 0.10065(15) 0.01621(13) 0.48356(10) 0.0516(7) Uani 1 1 d . . . . .
F17 F -0.03442(15) 0.06547(12) 0.46537(10) 0.0468(6) Uani 1 1 d . . . . .
F18 F 0.01035(17) -0.03961(13) 0.44528(10) 0.0510(6) Uani 1 1 d . . . . .
N1 N 1.0797(2) 0.46138(15) 0.08804(12) 0.0327(7) Uani 1 1 d . . . . .
N2 N 0.9136(2) 0.44738(15) 0.09979(13) 0.0337(7) Uani 1 1 d . . . . .
N3 N 1.0954(2) 0.49757(15) 0.19244(13) 0.0334(7) Uani 1 1 d . . . . .
N4 N 0.8625(2) 0.47840(17) 0.20826(13) 0.0376(7) Uani 1 1 d . . . . .
N5 N 0.5874(2) 0.09897(15) 0.45413(12) 0.0298(7) Uani 1 1 d . . . . .
N6 N 0.4227(2) 0.10743(15) 0.44190(11) 0.0293(6) Uani 1 1 d . . . . .
N7 N 0.6047(2) 0.22790(14) 0.46444(12) 0.0305(6) Uani 1 1 d . . . . .
N8 N 0.3724(2) 0.23826(15) 0.45318(12) 0.0307(7) Uani 1 1 d . . . . .
N9 N 0.3527(2) 1.00866(14) 0.08462(12) 0.0288(6) Uani 1 1 d . . . . .
N10 N 0.3385(2) 0.97035(14) -0.01207(11) 0.0281(6) Uani 1 1 d . . . . .
N11 N 0.2519(2) 0.92710(14) 0.15747(12) 0.0296(6) Uani 1 1 d . . . . .
N12 N 0.2171(2) 0.87757(15) 0.01307(12) 0.0292(6) Uani 1 1 d . . . . .
N13 N 0.1673(2) 1.00884(15) 0.06351(12) 0.0324(7) Uani 1 1 d . . . . .
C1 C 1.1672(3) 0.46662(19) 0.08887(16) 0.0361(9) Uani 1 1 d . . . . .
C2 C 1.2321(3) 0.4498(2) 0.04412(16) 0.0394(9) Uani 1 1 d . . . . .
H2 H 1.293058 0.454170 0.045146 0.047 Uiso 1 1 calc R U . . .
C3 C 1.2059(3) 0.4266(2) -0.00185(16) 0.0387(9) Uani 1 1 d . . . . .
H3 H 1.248750 0.415530 -0.033252 0.046 Uiso 1 1 calc R U . . .
C4 C 1.1172(3) 0.41958(19) -0.00212(16) 0.0371(9) Uani 1 1 d . . . . .
H4 H 1.098863 0.402774 -0.033291 0.045 Uiso 1 1 calc R U . . .
C5 C 1.0547(3) 0.43742(18) 0.04390(15) 0.0339(8) Uani 1 1 d . . . . .
C6 C 0.9587(3) 0.42999(18) 0.05031(15) 0.0320(8) Uani 1 1 d . . . . .
C7 C 0.9168(3) 0.40552(19) 0.01071(16) 0.0366(9) Uani 1 1 d . . . . .
H7 H 0.949498 0.393406 -0.024103 0.044 Uiso 1 1 calc R U . . .
C8 C 0.8265(3) 0.3991(2) 0.02281(16) 0.0390(9) Uani 1 1 d . . . . .
H8 H 0.796538 0.383345 -0.004050 0.047 Uiso 1 1 calc R U . . .
C9 C 0.7802(3) 0.4157(2) 0.07435(16) 0.0419(9) Uani 1 1 d . . . . .
H9 H 0.718685 0.410567 0.083870 0.050 Uiso 1 1 calc R U . . .
C10 C 0.8269(3) 0.4401(2) 0.11168(16) 0.0370(9) Uani 1 1 d . . . . .
C11 C 1.2265(3) 0.5755(2) 0.13511(16) 0.0385(9) Uani 1 1 d . . . . .
C12 C 1.3143(3) 0.5837(2) 0.11248(16) 0.0404(9) Uani 1 1 d . . . . .
H12 H 1.357323 0.546518 0.106305 0.048 Uiso 1 1 calc R U . . .
C13 C 1.3387(3) 0.6460(2) 0.09904(17) 0.0447(10) Uani 1 1 d . . . . .
H13 H 1.398842 0.651491 0.084489 0.054 Uiso 1 1 calc R U . . .
C14 C 1.2769(3) 0.6991(2) 0.10664(19) 0.0503(11) Uani 1 1 d . . . . .
H14 H 1.294340 0.741809 0.098713 0.060 Uiso 1 1 calc R U . . .
C15 C 1.1896(3) 0.6916(2) 0.1256(2) 0.0556(12) Uani 1 1 d . . . . .
H15 H 1.146158 0.728886 0.128522 0.067 Uiso 1 1 calc R U . . .
C16 C 1.1640(3) 0.6298(2) 0.1407(2) 0.0515(12) Uani 1 1 d . . . . .
H16 H 1.103536 0.624929 0.154917 0.062 Uiso 1 1 calc R U . . .
C17 C 1.2808(3) 0.4429(2) 0.17536(16) 0.0390(9) Uani 1 1 d . . . . .
C18 C 1.3405(3) 0.4665(2) 0.20476(18) 0.0465(10) Uani 1 1 d . . . . .
H18 H 1.338108 0.512222 0.208266 0.056 Uiso 1 1 calc R U . . .
C19 C 1.4031(3) 0.4238(3) 0.22880(19) 0.0529(12) Uani 1 1 d . . . . .
H19 H 1.444032 0.440168 0.248453 0.063 Uiso 1 1 calc R U . . .
C20 C 1.4063(3) 0.3573(2) 0.22435(18) 0.0516(12) Uani 1 1 d . . . . .
H20 H 1.448079 0.327885 0.241986 0.062 Uiso 1 1 calc R U . . .
C21 C 1.3482(3) 0.3333(2) 0.19398(19) 0.0504(12) Uani 1 1 d . . . . .
H21 H 1.351999 0.287598 0.189772 0.060 Uiso 1 1 calc R U . . .
C22 C 1.2850(3) 0.3759(2) 0.16991(18) 0.0428(10) Uani 1 1 d . . . . .
H22 H 1.244665 0.359414 0.149792 0.051 Uiso 1 1 calc R U . . .
C23 C 1.0932(3) 0.5151(2) 0.24881(17) 0.0395(9) Uani 1 1 d . . . . .
C24 C 1.1416(3) 0.4759(3) 0.28550(18) 0.0508(11) Uani 1 1 d . . . . .
H24 H 1.176978 0.436961 0.273404 0.061 Uiso 1 1 calc R U . . .
C25 C 1.1381(4) 0.4935(3) 0.3401(2) 0.0612(14) Uani 1 1 d . . . . .
H25 H 1.172169 0.467167 0.364968 0.073 Uiso 1 1 calc R U . . .
C26 C 1.0862(4) 0.5484(4) 0.3577(2) 0.0754(17) Uani 1 1 d . . . . .
H26 H 1.083956 0.560294 0.394911 0.090 Uiso 1 1 calc R U . . .
C27 C 1.0366(5) 0.5868(4) 0.3220(3) 0.084(2) Uani 1 1 d . . . . .
H27 H 0.999632 0.624812 0.334738 0.101 Uiso 1 1 calc R U . . .
C28 C 1.0405(4) 0.5703(3) 0.2674(2) 0.0643(14) Uani 1 1 d . . . . .
H28 H 1.006543 0.597157 0.242754 0.077 Uiso 1 1 calc R U . . .
C29 C 0.7215(3) 0.3991(2) 0.21768(16) 0.0377(9) Uani 1 1 d . . . . .
C30 C 0.7538(3) 0.3340(2) 0.20788(17) 0.0432(10) Uani 1 1 d . . . . .
H30 H 0.802724 0.323966 0.179589 0.052 Uiso 1 1 calc R U . . .
C31 C 0.7139(3) 0.2842(2) 0.23973(17) 0.0454(10) Uani 1 1 d . . . . .
H31 H 0.735178 0.239819 0.232965 0.054 Uiso 1 1 calc R U . . .
C32 C 0.6432(3) 0.2988(2) 0.28133(17) 0.0477(11) Uani 1 1 d . . . . .
H32 H 0.615494 0.264448 0.302584 0.057 Uiso 1 1 calc R U . . .
C33 C 0.6128(3) 0.3629(2) 0.29210(18) 0.0467(10) Uani 1 1 d . . . . .
H33 H 0.565726 0.372717 0.321602 0.056 Uiso 1 1 calc R U . . .
C34 C 0.6510(3) 0.4127(2) 0.25985(18) 0.0466(10) Uani 1 1 d . . . . .
H34 H 0.628762 0.456926 0.266625 0.056 Uiso 1 1 calc R U . . .
C35 C 0.6938(3) 0.5319(2) 0.17230(17) 0.0442(10) Uani 1 1 d . . . . .
C36 C 0.6094(3) 0.5215(3) 0.1601(2) 0.0510(11) Uani 1 1 d . . . . .
H36 H 0.595887 0.478283 0.157326 0.061 Uiso 1 1 calc R U . . .
C37 C 0.5464(4) 0.5742(3) 0.1522(2) 0.0619(13) Uani 1 1 d . . . . .
H37 H 0.489247 0.567000 0.144727 0.074 Uiso 1 1 calc R U . . .
C38 C 0.5653(4) 0.6374(3) 0.1550(3) 0.0712(16) Uani 1 1 d . . . . .
H38 H 0.521725 0.673407 0.149146 0.085 Uiso 1 1 calc R U . . .
C39 C 0.6484(4) 0.6477(3) 0.1665(3) 0.0676(15) Uani 1 1 d . . . . .
H39 H 0.661817 0.691104 0.168526 0.081 Uiso 1 1 calc R U . . .
C40 C 0.7124(3) 0.5952(2) 0.1751(2) 0.0524(11) Uani 1 1 d . . . . .
H40 H 0.769228 0.602811 0.182977 0.063 Uiso 1 1 calc R U . . .
C41 C 0.8567(3) 0.4800(2) 0.26756(16) 0.0398(9) Uani 1 1 d . . . . .
C42 C 0.9006(4) 0.4295(3) 0.2967(2) 0.0591(13) Uani 1 1 d . . . . .
H42 H 0.932989 0.393524 0.277634 0.071 Uiso 1 1 calc R U . . .
C43 C 0.8978(4) 0.4308(3) 0.3540(2) 0.0660(15) Uani 1 1 d . . . . .
H43 H 0.926970 0.394966 0.373783 0.079 Uiso 1 1 calc R U . . .
C44 C 0.8538(4) 0.4828(3) 0.3823(2) 0.0591(13) Uani 1 1 d . . . . .
H44 H 0.854784 0.484294 0.421183 0.071 Uiso 1 1 calc R U . . .
C45 C 0.8078(5) 0.5332(3) 0.3536(2) 0.0731(16) Uani 1 1 d . . . . .
H45 H 0.775162 0.568958 0.372875 0.088 Uiso 1 1 calc R U . . .
C46 C 0.8097(4) 0.5315(3) 0.2964(2) 0.0667(15) Uani 1 1 d . . . . .
H46 H 0.777969 0.566202 0.276862 0.080 Uiso 1 1 calc R U . . .
C47 C 0.6733(2) 0.10187(18) 0.45815(14) 0.0288(7) Uani 1 1 d . . . . .
C48 C 0.7380(3) 0.04826(18) 0.45154(15) 0.0340(8) Uani 1 1 d . . . . .
H48 H 0.798406 0.051479 0.455078 0.041 Uiso 1 1 calc R U . . .
C49 C 0.7112(3) -0.01018(19) 0.43959(16) 0.0349(8) Uani 1 1 d . . . . .
H49 H 0.753396 -0.048105 0.435477 0.042 Uiso 1 1 calc R U . . .
C50 C 0.6232(3) -0.01334(18) 0.43365(14) 0.0312(8) Uani 1 1 d . . . . .
H50 H 0.604652 -0.052892 0.424525 0.037 Uiso 1 1 calc R U . . .
C51 C 0.5623(2) 0.04251(17) 0.44130(14) 0.0286(8) Uani 1 1 d . . . . .
C52 C 0.4670(2) 0.04690(17) 0.43484(13) 0.0286(8) Uani 1 1 d . . . . .
C53 C 0.4248(2) -0.00396(18) 0.42161(14) 0.0307(8) Uani 1 1 d . . . . .
H53 H 0.456971 -0.046116 0.416698 0.037 Uiso 1 1 calc R U . . .
C54 C 0.3353(3) 0.00706(18) 0.41557(14) 0.0326(8) Uani 1 1 d . . . . .
H54 H 0.305151 -0.027588 0.407028 0.039 Uiso 1 1 calc R U . . .
C55 C 0.2902(3) 0.06911(19) 0.42212(15) 0.0340(8) Uani 1 1 d . . . . .
H55 H 0.228793 0.077911 0.417978 0.041 Uiso 1 1 calc R U . . .
C56 C 0.3369(2) 0.11828(18) 0.43491(14) 0.0310(8) Uani 1 1 d . . . . .
C57 C 0.7250(2) 0.17740(18) 0.54233(14) 0.0306(8) Uani 1 1 d . . . . .
C58 C 0.8052(3) 0.14402(19) 0.55519(15) 0.0342(8) Uani 1 1 d . . . . .
H58 H 0.847089 0.124061 0.526705 0.041 Uiso 1 1 calc R U . . .
C59 C 0.8239(3) 0.1399(2) 0.60918(16) 0.0385(9) Uani 1 1 d . . . . .
H59 H 0.878648 0.117022 0.617928 0.046 Uiso 1 1 calc R U . . .
C60 C 0.7629(3) 0.1691(2) 0.65062(17) 0.0446(10) Uani 1 1 d . . . . .
H60 H 0.776462 0.166644 0.687660 0.054 Uiso 1 1 calc R U . . .
C61 C 0.6831(3) 0.2015(2) 0.63888(17) 0.0458(10) Uani 1 1 d . . . . .
H61 H 0.641507 0.220924 0.667763 0.055 Uiso 1 1 calc R U . . .
C62 C 0.6632(3) 0.2059(2) 0.58463(16) 0.0397(9) Uani 1 1 d . . . . .
H62 H 0.607811 0.228117 0.576373 0.048 Uiso 1 1 calc R U . . .
C63 C 0.7927(2) 0.19905(18) 0.42454(15) 0.0314(8) Uani 1 1 d . . . . .
C64 C 0.8598(3) 0.23017(19) 0.44009(16) 0.0350(8) Uani 1 1 d . . . . .
H64 H 0.857806 0.239681 0.477899 0.042 Uiso 1 1 calc R U . . .
C65 C 0.9301(3) 0.2475(2) 0.40045(17) 0.0420(10) Uani 1 1 d . . . . .
H65 H 0.976229 0.268510 0.411217 0.050 Uiso 1 1 calc R U . . .
C66 C 0.9326(3) 0.2339(2) 0.34525(17) 0.0443(10) Uani 1 1 d . . . . .
H66 H 0.980395 0.245648 0.318095 0.053 Uiso 1 1 calc R U . . .
C67 C 0.8654(3) 0.2034(2) 0.32970(17) 0.0439(10) Uani 1 1 d . . . . .
H67 H 0.867188 0.194488 0.291773 0.053 Uiso 1 1 calc R U . . .
C68 C 0.7957(3) 0.1857(2) 0.36888(16) 0.0379(9) Uani 1 1 d . . . . .
H68 H 0.750005 0.164456 0.357891 0.046 Uiso 1 1 calc R U . . .
C69 C 0.6029(3) 0.29762(18) 0.46557(17) 0.0350(8) Uani 1 1 d . . . . .
C70 C 0.6546(3) 0.3333(2) 0.42562(19) 0.0446(10) Uani 1 1 d . . . . .
H70 H 0.693484 0.311492 0.396795 0.053 Uiso 1 1 calc R U . . .
C71 C 0.6503(3) 0.4002(2) 0.4272(2) 0.0574(13) Uani 1 1 d . . . . .
H71 H 0.685952 0.424134 0.399439 0.069 Uiso 1 1 calc R U . . .
C72 C 0.5948(4) 0.4325(2) 0.4689(3) 0.0653(15) Uani 1 1 d . . . . .
H72 H 0.593301 0.478422 0.470532 0.078 Uiso 1 1 calc R U . . .
C73 C 0.5408(4) 0.3976(2) 0.5085(2) 0.0611(14) Uani 1 1 d . . . . .
H73 H 0.500985 0.419990 0.536686 0.073 Uiso 1 1 calc R U . . .
C74 C 0.5449(3) 0.3301(2) 0.50712(19) 0.0477(10) Uani 1 1 d . . . . .
H74 H 0.508278 0.306272 0.534389 0.057 Uiso 1 1 calc R U . . .
C75 C 0.2001(3) 0.1987(2) 0.50180(16) 0.0371(9) Uani 1 1 d . . . . .
C76 C 0.2193(3) 0.2018(2) 0.55598(17) 0.0451(10) Uani 1 1 d . . . . .
H76 H 0.277387 0.208628 0.562058 0.054 Uiso 1 1 calc R U . . .
C77 C 0.1522(3) 0.1948(3) 0.6008(2) 0.0612(14) Uani 1 1 d . . . . .
H77 H 0.164683 0.197471 0.637648 0.073 Uiso 1 1 calc R U . . .
C78 C 0.0685(3) 0.1842(3) 0.5926(2) 0.0657(15) Uani 1 1 d . . . . .
H78 H 0.023477 0.179203 0.623627 0.079 Uiso 1 1 calc R U . . .
C79 C 0.0495(3) 0.1809(3) 0.5395(2) 0.0573(13) Uani 1 1 d . . . . .
H79 H -0.009014 0.174446 0.534013 0.069 Uiso 1 1 calc R U . . .
C80 C 0.1151(3) 0.1868(2) 0.49392(18) 0.0433(10) Uani 1 1 d . . . . .
H80 H 0.102173 0.182854 0.457401 0.052 Uiso 1 1 calc R U . . .
C81 C 0.2366(2) 0.23352(19) 0.38448(15) 0.0338(8) Uani 1 1 d . . . . .
C82 C 0.1746(3) 0.2894(2) 0.39064(17) 0.0418(10) Uani 1 1 d . . . . .
H82 H 0.158120 0.307737 0.425898 0.050 Uiso 1 1 calc R U . . .
C83 C 0.1374(3) 0.3177(2) 0.34450(19) 0.0472(11) Uani 1 1 d . . . . .
H83 H 0.095675 0.355908 0.348046 0.057 Uiso 1 1 calc R U . . .
C84 C 0.1606(3) 0.2906(2) 0.29366(18) 0.0476(11) Uani 1 1 d . . . . .
H84 H 0.134060 0.309860 0.262456 0.057 Uiso 1 1 calc R U . . .
C85 C 0.2218(3) 0.2359(2) 0.28760(17) 0.0442(10) Uani 1 1 d . . . . .
H85 H 0.237420 0.217625 0.252266 0.053 Uiso 1 1 calc R U . . .
C86 C 0.2613(3) 0.2070(2) 0.33311(16) 0.0400(9) Uani 1 1 d . . . . .
H86 H 0.304406 0.169586 0.328879 0.048 Uiso 1 1 calc R U . . .
C87 C 0.3614(2) 0.30859(18) 0.44863(15) 0.0322(8) Uani 1 1 d . . . . .
C88 C 0.3919(3) 0.3413(2) 0.39903(18) 0.0478(11) Uani 1 1 d . . . . .
H88 H 0.419864 0.317210 0.368128 0.057 Uiso 1 1 calc R U . . .
C89 C 0.3820(4) 0.4090(2) 0.3941(2) 0.0546(12) Uani 1 1 d . . . . .
H89 H 0.402923 0.430802 0.359637 0.066 Uiso 1 1 calc R U . . .
C90 C 0.3427(3) 0.4448(2) 0.4379(2) 0.0511(11) Uani 1 1 d . . . . .
H90 H 0.335917 0.491224 0.433981 0.061 Uiso 1 1 calc R U . . .
C91 C 0.3128(3) 0.4133(2) 0.4879(2) 0.0541(12) Uani 1 1 d . . . . .
H91 H 0.285923 0.437911 0.518766 0.065 Uiso 1 1 calc R U . . .
C92 C 0.3223(3) 0.3449(2) 0.49314(18) 0.0461(10) Uani 1 1 d . . . . .
H92 H 0.301591 0.323265 0.527674 0.055 Uiso 1 1 calc R U . . .
C93 C 0.3541(2) 1.02606(18) 0.13661(15) 0.0306(8) Uani 1 1 d . . . . .
C94 C 0.3946(3) 1.07885(19) 0.14780(15) 0.0330(8) Uani 1 1 d . . . . .
H94 H 0.395390 1.089238 0.185103 0.040 Uiso 1 1 calc R U . . .
C95 C 0.4341(3) 1.11633(18) 0.10317(15) 0.0330(8) Uani 1 1 d . . . . .
H95 H 0.461969 1.153153 0.109460 0.040 Uiso 1 1 calc R U . . .
C96 C 0.4324(2) 1.09925(18) 0.04926(15) 0.0321(8) Uani 1 1 d . . . . .
H96 H 0.459203 1.124192 0.018225 0.038 Uiso 1 1 calc R U . . .
C97 C 0.3909(2) 1.04519(17) 0.04116(14) 0.0286(7) Uani 1 1 d . . . . .
C98 C 0.3845(2) 1.02175(17) -0.01398(14) 0.0293(8) Uani 1 1 d . . . . .
C99 C 0.4228(3) 1.04997(18) -0.06486(15) 0.0329(8) Uani 1 1 d . . . . .
H99 H 0.455314 1.086397 -0.065617 0.039 Uiso 1 1 calc R U . . .
C100 C 0.4126(3) 1.02408(19) -0.11358(15) 0.0346(9) Uani 1 1 d . . . . .
H100 H 0.438358 1.042376 -0.148410 0.042 Uiso 1 1 calc R U . . .
C101 C 0.3643(2) 0.97095(18) -0.11169(15) 0.0319(8) Uani 1 1 d . . . . .
H101 H 0.356096 0.952543 -0.144910 0.038 Uiso 1 1 calc R U . . .
C102 C 0.3284(2) 0.94560(17) -0.05958(14) 0.0296(8) Uani 1 1 d . . . . .
C103 C 0.2298(3) 1.02085(19) 0.23925(15) 0.0346(8) Uani 1 1 d . . . . .
C104 C 0.1791(3) 1.07755(19) 0.22040(16) 0.0374(9) Uani 1 1 d . . . . .
H104 H 0.189458 1.092984 0.182410 0.045 Uiso 1 1 calc R U . . .
C105 C 0.1136(3) 1.1111(2) 0.25733(18) 0.0433(10) Uani 1 1 d . . . . .
H105 H 0.080198 1.150053 0.244798 0.052 Uiso 1 1 calc R U . . .
C106 C 0.0972(3) 1.0877(2) 0.31252(18) 0.0430(10) Uani 1 1 d . . . . .
H106 H 0.052185 1.110568 0.337533 0.052 Uiso 1 1 calc R U . . .
C107 C 0.1456(3) 1.0314(2) 0.33157(16) 0.0389(9) Uani 1 1 d . . . . .
H107 H 0.133486 1.015377 0.369312 0.047 Uiso 1 1 calc R U . . .
C108 C 0.2124(3) 0.9982(2) 0.29490(15) 0.0356(8) Uani 1 1 d . . . . .
H108 H 0.246423 0.959924 0.307980 0.043 Uiso 1 1 calc R U . . .
C109 C 0.3892(3) 0.92716(19) 0.22512(15) 0.0356(9) Uani 1 1 d . . . . .
C110 C 0.4283(3) 0.9569(2) 0.26389(16) 0.0381(9) Uani 1 1 d . . . . .
H110 H 0.406153 1.000049 0.274041 0.046 Uiso 1 1 calc R U . . .
C111 C 0.4993(3) 0.9228(2) 0.28725(18) 0.0463(10) Uani 1 1 d . . . . .
H111 H 0.526655 0.942910 0.313052 0.056 Uiso 1 1 calc R U . . .
C112 C 0.5305(3) 0.8596(3) 0.27300(19) 0.0565(13) Uani 1 1 d . . . . .
H112 H 0.577887 0.835870 0.289961 0.068 Uiso 1 1 calc R U . . .
C113 C 0.4931(3) 0.8312(3) 0.23452(19) 0.0560(13) Uani 1 1 d . . . . .
H113 H 0.515780 0.788139 0.224228 0.067 Uiso 1 1 calc R U . . .
C114 C 0.4227(3) 0.8647(2) 0.21058(17) 0.0462(10) Uani 1 1 d . . . . .
H114 H 0.397303 0.844584 0.183918 0.055 Uiso 1 1 calc R U . . .
C115 C 0.1891(3) 0.8875(2) 0.19161(17) 0.0473(10) Uani 1 1 d . . . . .
C116 C 0.2097(4) 0.8201(2) 0.1997(2) 0.0542(12) Uani 1 1 d . . . . .
H116 H 0.266298 0.799523 0.184152 0.065 Uiso 1 1 calc R U . . .
C117 C 0.1475(5) 0.7827(3) 0.2305(2) 0.0698(16) Uani 1 1 d . . . . .
H117 H 0.162245 0.736787 0.235875 0.084 Uiso 1 1 calc R U . . .
C118 C 0.0647(4) 0.8115(3) 0.2533(2) 0.0661(15) Uani 1 1 d . . . . .
H118 H 0.022172 0.785531 0.273489 0.079 Uiso 1 1 calc R U . . .
C119 C 0.0440(4) 0.8789(3) 0.2463(2) 0.0652(15) Uani 1 1 d . . . . .
H119 H -0.011871 0.899485 0.262935 0.078 Uiso 1 1 calc R U . . .
C120 C 0.1051(3) 0.9157(3) 0.2153(2) 0.0553(12) Uani 1 1 d . . . . .
H120 H 0.089646 0.961511 0.209759 0.066 Uiso 1 1 calc R U . . .
C121 C 0.1817(3) 0.90074(19) -0.10017(15) 0.0326(8) Uani 1 1 d . . . . .
C122 C 0.1385(3) 0.9644(2) -0.10061(18) 0.0421(9) Uani 1 1 d . . . . .
H122 H 0.152000 0.994653 -0.076525 0.051 Uiso 1 1 calc R U . . .
C123 C 0.0756(3) 0.9836(2) -0.1363(2) 0.0508(11) Uani 1 1 d . . . . .
H123 H 0.045487 1.026786 -0.136378 0.061 Uiso 1 1 calc R U . . .
C124 C 0.0570(3) 0.9392(2) -0.17163(19) 0.0480(11) Uani 1 1 d . . . . .
H124 H 0.015204 0.952574 -0.196741 0.058 Uiso 1 1 calc R U . . .
C125 C 0.0985(3) 0.8763(2) -0.17078(17) 0.0421(9) Uani 1 1 d . . . . .
H125 H 0.084168 0.846107 -0.194640 0.051 Uiso 1 1 calc R U . . .
C126 C 0.1613(3) 0.8566(2) -0.13515(15) 0.0358(8) Uani 1 1 d . . . . .
H126 H 0.190128 0.813010 -0.134736 0.043 Uiso 1 1 calc R U . . .
C127 C 0.3285(2) 0.80489(18) -0.07288(14) 0.0290(7) Uani 1 1 d . . . . .
C128 C 0.3705(3) 0.79892(18) -0.12751(15) 0.0321(8) Uani 1 1 d . . . . .
H128 H 0.363715 0.834353 -0.154481 0.039 Uiso 1 1 calc R U . . .
C129 C 0.4225(3) 0.74083(19) -0.14246(15) 0.0350(8) Uani 1 1 d . . . . .
H129 H 0.451593 0.736711 -0.179629 0.042 Uiso 1 1 calc R U . . .
C130 C 0.4318(3) 0.68868(19) -0.10287(16) 0.0371(9) Uani 1 1 d . . . . .
H130 H 0.467398 0.649086 -0.113066 0.045 Uiso 1 1 calc R U . . .
C131 C 0.3893(3) 0.69464(19) -0.04882(16) 0.0370(9) Uani 1 1 d . . . . .
H131 H 0.395085 0.658846 -0.022069 0.044 Uiso 1 1 calc R U . . .
C132 C 0.3386(3) 0.75236(18) -0.03353(15) 0.0323(8) Uani 1 1 d . . . . .
H132 H 0.310519 0.756412 0.003856 0.039 Uiso 1 1 calc R U . . .
C133 C 0.1410(2) 0.84347(18) 0.03307(15) 0.0317(8) Uani 1 1 d . . . . .
C134 C 0.0889(3) 0.86170(19) 0.08324(15) 0.0346(8) Uani 1 1 d . . . . .
H134 H 0.103794 0.896298 0.102343 0.041 Uiso 1 1 calc R U . . .
C135 C 0.0155(3) 0.8294(2) 0.10529(17) 0.0403(9) Uani 1 1 d . . . . .
H135 H -0.018975 0.842170 0.139435 0.048 Uiso 1 1 calc R U . . .
C136 C -0.0078(3) 0.77930(19) 0.07823(18) 0.0400(9) Uani 1 1 d . . . . .
H136 H -0.057394 0.757072 0.093808 0.048 Uiso 1 1 calc R U . . .
C137 C 0.0421(3) 0.76177(19) 0.02800(17) 0.0386(9) Uani 1 1 d . . . . .
H137 H 0.025740 0.727959 0.008622 0.046 Uiso 1 1 calc R U . . .
C138 C 0.1159(3) 0.79329(19) 0.00574(16) 0.0353(8) Uani 1 1 d . . . . .
H138 H 0.149763 0.780454 -0.028569 0.042 Uiso 1 1 calc R U . . .
C139 C 0.1227(3) 1.0529(2) 0.05064(16) 0.0402(9) Uani 1 1 d . . . . .
C140 C 0.0654(4) 1.1105(3) 0.0328(2) 0.0753(19) Uani 1 1 d . . . . .
H14A H 0.031116 1.098709 0.004869 0.113 Uiso 1 1 calc R U . . .
H14B H 0.102311 1.144659 0.016611 0.113 Uiso 1 1 calc R U . . .
H14C H 0.024304 1.126894 0.065045 0.113 Uiso 1 1 calc R U . . .
O1 O 0.0734(5) 0.6369(5) 0.4715(6) 0.0737(19) Uani 0.687(8) 1 d D U P D 1
C141 C 0.0096(6) 0.6033(5) 0.5054(4) 0.075(2) Uani 0.687(8) 1 d D U P D 1
H14D H 0.000088 0.618809 0.543604 0.090 Uiso 0.687(8) 1 calc R U P D 1
H14E H 0.030356 0.555869 0.507457 0.090 Uiso 0.687(8) 1 calc R U P D 1
C142 C -0.0755(6) 0.6154(5) 0.4810(5) 0.081(3) Uani 0.687(8) 1 d D U P D 1
H14F H -0.066840 0.596525 0.444530 0.121 Uiso 0.687(8) 1 calc R U P D 1
H14G H -0.093278 0.662584 0.476566 0.121 Uiso 0.687(8) 1 calc R U P D 1
H14H H -0.122295 0.594969 0.505871 0.121 Uiso 0.687(8) 1 calc R U P D 1
C143 C 0.1633(5) 0.6180(4) 0.4810(3) 0.0683(19) Uani 0.687(8) 1 d D U P D 1
H14I H 0.176099 0.569731 0.482619 0.082 Uiso 0.687(8) 1 calc R U P D 1
H14J H 0.172189 0.633409 0.517142 0.082 Uiso 0.687(8) 1 calc R U P D 1
C144 C 0.2232(9) 0.6461(11) 0.4365(7) 0.079(4) Uani 0.687(8) 1 d D U P D 1
H14K H 0.224188 0.623413 0.402396 0.118 Uiso 0.687(8) 1 calc R U P D 1
H14L H 0.283388 0.641402 0.446802 0.118 Uiso 0.687(8) 1 calc R U P D 1
H14M H 0.202555 0.692611 0.429921 0.118 Uiso 0.687(8) 1 calc R U P D 1
O5 O 0.0784(11) 0.6213(12) 0.4745(15) 0.077(3) Uani 0.313(8) 1 d D U P D 2
C157 C -0.0140(11) 0.6381(10) 0.4819(9) 0.075(3) Uani 0.313(8) 1 d D U P D 2
H15A H -0.034438 0.646275 0.444900 0.090 Uiso 0.313(8) 1 calc R U P D 2
H15B H -0.028880 0.679117 0.501609 0.090 Uiso 0.313(8) 1 calc R U P D 2
C158 C -0.0622(14) 0.5855(11) 0.5145(10) 0.084(5) Uani 0.313(8) 1 d D U P D 2
H15C H -0.126663 0.596647 0.514786 0.126 Uiso 0.313(8) 1 calc R U P D 2
H15D H -0.048630 0.581577 0.552801 0.126 Uiso 0.313(8) 1 calc R U P D 2
H15E H -0.042965 0.543779 0.497121 0.126 Uiso 0.313(8) 1 calc R U P D 2
C159 C 0.1326(11) 0.6660(9) 0.4408(8) 0.072(3) Uani 0.313(8) 1 d D U P D 2
H15F H 0.126152 0.663290 0.401101 0.087 Uiso 0.313(8) 1 calc R U P D 2
H15G H 0.110875 0.711185 0.451253 0.087 Uiso 0.313(8) 1 calc R U P D 2
C160 C 0.2254(13) 0.652(2) 0.4473(17) 0.073(6) Uani 0.313(8) 1 d D U P D 2
H16A H 0.261665 0.673655 0.416450 0.110 Uiso 0.313(8) 1 calc R U P D 2
H16B H 0.242771 0.604427 0.447254 0.110 Uiso 0.313(8) 1 calc R U P D 2
H16C H 0.234796 0.667573 0.482705 0.110 Uiso 0.313(8) 1 calc R U P D 2
O2 O 0.4459(6) 0.6504(4) 0.3006(4) 0.104(2) Uani 0.623(5) 1 d D U P E 1
C145 C 0.3874(9) 0.6068(7) 0.2908(7) 0.118(3) Uani 0.623(5) 1 d D U P E 1
H14N H 0.374471 0.578187 0.324896 0.141 Uiso 0.623(5) 1 calc R U P E 1
H14O H 0.417380 0.578555 0.260703 0.141 Uiso 0.623(5) 1 calc R U P E 1
C146 C 0.3007(14) 0.6401(15) 0.2745(13) 0.117(4) Uani 0.623(5) 1 d D U P E 1
H14P H 0.312280 0.664774 0.238533 0.175 Uiso 0.623(5) 1 calc R U P E 1
H14Q H 0.272145 0.670129 0.302951 0.175 Uiso 0.623(5) 1 calc R U P E 1
H14R H 0.261070 0.607195 0.271289 0.175 Uiso 0.623(5) 1 calc R U P E 1
C147 C 0.5259(9) 0.6277(7) 0.3219(7) 0.126(3) Uani 0.623(5) 1 d D U P E 1
H14S H 0.556625 0.591724 0.298948 0.151 Uiso 0.623(5) 1 calc R U P E 1
H14T H 0.509328 0.608097 0.359936 0.151 Uiso 0.623(5) 1 calc R U P E 1
C148 C 0.5906(10) 0.6717(7) 0.3255(6) 0.110(3) Uani 0.623(5) 1 d D U P E 1
H14U H 0.617418 0.685290 0.287845 0.166 Uiso 0.623(5) 1 calc R U P E 1
H14V H 0.637192 0.649430 0.346216 0.166 Uiso 0.623(5) 1 calc R U P E 1
H14W H 0.561075 0.710230 0.344784 0.166 Uiso 0.623(5) 1 calc R U P E 1
O6 O 0.7498(10) 0.7248(7) 0.2884(7) 0.111(3) Uani 0.377(5) 1 d D U P E 2
C161 C 0.6947(13) 0.6787(9) 0.3032(9) 0.107(4) Uani 0.377(5) 1 d D U P E 2
H16D H 0.729980 0.639845 0.318713 0.128 Uiso 0.377(5) 1 calc R U P E 2
H16E H 0.676212 0.665825 0.268619 0.128 Uiso 0.377(5) 1 calc R U P E 2
C162 C 0.6137(15) 0.6927(12) 0.3429(11) 0.122(5) Uani 0.377(5) 1 d D U P E 2
H16F H 0.583387 0.653270 0.351044 0.183 Uiso 0.377(5) 1 calc R U P E 2
H16G H 0.573866 0.727736 0.326791 0.183 Uiso 0.377(5) 1 calc R U P E 2
H16H H 0.629526 0.706583 0.377384 0.183 Uiso 0.377(5) 1 calc R U P E 2
C163 C 0.8253(14) 0.7187(13) 0.2513(11) 0.108(4) Uani 0.377(5) 1 d D U P E 2
H16I H 0.801752 0.726970 0.215323 0.130 Uiso 0.377(5) 1 calc R U P E 2
H16J H 0.843585 0.670941 0.254127 0.130 Uiso 0.377(5) 1 calc R U P E 2
C164 C 0.9052(14) 0.7426(11) 0.2393(11) 0.119(4) Uani 0.377(5) 1 d D U P E 2
H16K H 0.939096 0.722978 0.206001 0.179 Uiso 0.377(5) 1 calc R U P E 2
H16L H 0.938763 0.731937 0.270835 0.179 Uiso 0.377(5) 1 calc R U P E 2
H16M H 0.895441 0.790205 0.232507 0.179 Uiso 0.377(5) 1 calc R U P E 2
O8 O 0.4227(11) 0.5496(8) 0.2989(7) 0.131(4) Uani 0.377(5) 1 d D U P E 3
C169 C 0.3424(15) 0.5860(13) 0.3125(11) 0.127(4) Uani 0.377(5) 1 d D U P E 3
H16N H 0.344235 0.607612 0.347211 0.153 Uiso 0.377(5) 1 calc R U P E 3
H16O H 0.296015 0.555832 0.320871 0.153 Uiso 0.377(5) 1 calc R U P E 3
C170 C 0.314(3) 0.637(2) 0.270(2) 0.118(4) Uani 0.377(5) 1 d D U P E 3
H17A H 0.255703 0.660325 0.283914 0.177 Uiso 0.377(5) 1 calc R U P E 3
H17B H 0.358042 0.668758 0.261833 0.177 Uiso 0.377(5) 1 calc R U P E 3
H17C H 0.309660 0.616805 0.235405 0.177 Uiso 0.377(5) 1 calc R U P E 3
C171 C 0.4962(15) 0.5431(12) 0.3284(12) 0.142(4) Uani 0.377(5) 1 d D U P E 3
H17D H 0.539693 0.506995 0.312847 0.170 Uiso 0.377(5) 1 calc R U P E 3
H17E H 0.475189 0.529397 0.367562 0.170 Uiso 0.377(5) 1 calc R U P E 3
C172 C 0.5432(18) 0.5993(12) 0.3286(13) 0.131(4) Uani 0.377(5) 1 d D U P E 3
H17F H 0.590318 0.588831 0.352302 0.196 Uiso 0.377(5) 1 calc R U P E 3
H17G H 0.501335 0.636014 0.343284 0.196 Uiso 0.377(5) 1 calc R U P E 3
H17H H 0.569809 0.611202 0.290553 0.196 Uiso 0.377(5) 1 calc R U P E 3
O9 O 0.7975(10) 0.8309(6) 0.2617(6) 0.105(3) Uani 0.361(5) 1 d D U P F 4
C173 C 0.8032(19) 0.7751(8) 0.2309(9) 0.115(4) Uani 0.361(5) 1 d D U P F 4
H17I H 0.844801 0.779627 0.195784 0.138 Uiso 0.361(5) 1 calc R U P F 4
H17J H 0.743742 0.769676 0.221415 0.138 Uiso 0.361(5) 1 calc R U P F 4
C174 C 0.8360(19) 0.7176(10) 0.2660(11) 0.104(4) Uani 0.361(5) 1 d D U P F 4
H17K H 0.869585 0.684190 0.241975 0.156 Uiso 0.361(5) 1 calc R U P F 4
H17L H 0.785168 0.699429 0.288686 0.156 Uiso 0.361(5) 1 calc R U P F 4
H17M H 0.875015 0.731113 0.290432 0.156 Uiso 0.361(5) 1 calc R U P F 4
C175 C 0.7656(17) 0.8930(8) 0.2388(8) 0.095(3) Uani 0.361(5) 1 d D U P F 4
H17N H 0.707293 0.891474 0.226062 0.113 Uiso 0.361(5) 1 calc R U P F 4
H17O H 0.808300 0.907021 0.206603 0.113 Uiso 0.361(5) 1 calc R U P F 4
C176 C 0.7564(14) 0.9374(9) 0.2824(8) 0.089(3) Uani 0.361(5) 1 d D U P F 4
H17P H 0.739014 0.981959 0.267721 0.133 Uiso 0.361(5) 1 calc R U P F 4
H17Q H 0.813501 0.935673 0.296690 0.133 Uiso 0.361(5) 1 calc R U P F 4
H17R H 0.710576 0.924888 0.312726 0.133 Uiso 0.361(5) 1 calc R U P F 4
O3 O 0.8262(3) 0.9615(3) 0.2744(2) 0.0588(14) Uani 0.639(5) 1 d D U P F 1
C149 C 0.7548(6) 0.9637(5) 0.2430(4) 0.072(2) Uani 0.639(5) 1 d D U P F 1
H14X H 0.754613 1.002937 0.216865 0.086 Uiso 0.639(5) 1 calc R U P F 1
H14Y H 0.697494 0.967203 0.268392 0.086 Uiso 0.639(5) 1 calc R U P F 1
C150 C 0.7624(8) 0.9050(5) 0.2113(5) 0.085(2) Uani 0.639(5) 1 d D U P F 1
H15H H 0.714460 0.909295 0.188073 0.127 Uiso 0.639(5) 1 calc R U P F 1
H15I H 0.757424 0.866424 0.237170 0.127 Uiso 0.639(5) 1 calc R U P F 1
H15J H 0.820306 0.900222 0.187423 0.127 Uiso 0.639(5) 1 calc R U P F 1
C151 C 0.8257(5) 1.0172(4) 0.3048(3) 0.0555(19) Uani 0.639(5) 1 d D U P F 1
H15K H 0.769012 1.023649 0.330616 0.067 Uiso 0.639(5) 1 calc R U P F 1
H15L H 0.828891 1.056369 0.278651 0.067 Uiso 0.639(5) 1 calc R U P F 1
C152 C 0.9010(5) 1.0105(4) 0.3368(3) 0.057(2) Uani 0.639(5) 1 d D U P F 1
H15M H 0.957217 1.004243 0.311303 0.086 Uiso 0.639(5) 1 calc R U P F 1
H15N H 0.896913 0.972576 0.363560 0.086 Uiso 0.639(5) 1 calc R U P F 1
H15O H 0.899256 1.050071 0.356878 0.086 Uiso 0.639(5) 1 calc R U P F 1
O4 O 0.7038(5) 0.7916(4) 0.0074(4) 0.098(2) Uani 0.711(7) 1 d D U P G 1
C153 C 0.7499(9) 0.7625(6) 0.0500(5) 0.110(3) Uani 0.711(7) 1 d D U P G 1
H15P H 0.813171 0.749657 0.034870 0.132 Uiso 0.711(7) 1 calc R U P G 1
H15Q H 0.723517 0.722726 0.066169 0.132 Uiso 0.711(7) 1 calc R U P G 1
C154 C 0.7442(9) 0.8107(6) 0.0943(5) 0.105(3) Uani 0.711(7) 1 d D U P G 1
H15R H 0.777047 0.847473 0.079259 0.157 Uiso 0.711(7) 1 calc R U P G 1
H15S H 0.770377 0.789002 0.126378 0.157 Uiso 0.711(7) 1 calc R U P G 1
H15T H 0.681557 0.826882 0.106175 0.157 Uiso 0.711(7) 1 calc R U P G 1
C155 C 0.6969(6) 0.7467(4) -0.0341(4) 0.079(2) Uani 0.711(7) 1 d D U P G 1
H15U H 0.748812 0.712479 -0.036256 0.095 Uiso 0.711(7) 1 calc R U P G 1
H15V H 0.697472 0.770504 -0.071100 0.095 Uiso 0.711(7) 1 calc R U P G 1
C156 C 0.6131(8) 0.7155(7) -0.0197(5) 0.083(3) Uani 0.711(7) 1 d D U P G 1
H15W H 0.603909 0.691494 -0.051150 0.124 Uiso 0.711(7) 1 calc R U P G 1
H15X H 0.562571 0.749372 -0.011481 0.124 Uiso 0.711(7) 1 calc R U P G 1
H15Y H 0.617500 0.685205 0.013136 0.124 Uiso 0.711(7) 1 calc R U P G 1
O7 O 0.6833(12) 0.7707(9) 0.0354(9) 0.095(3) Uani 0.289(7) 1 d D U P G 2
C165 C 0.7552(16) 0.8056(12) 0.0230(11) 0.102(3) Uani 0.289(7) 1 d D U P G 2
H16P H 0.746691 0.835573 -0.010082 0.122 Uiso 0.289(7) 1 calc R U P G 2
H16Q H 0.809424 0.774771 0.012930 0.122 Uiso 0.289(7) 1 calc R U P G 2
C166 C 0.770(2) 0.8447(14) 0.0688(13) 0.108(4) Uani 0.289(7) 1 d D U P G 2
H16R H 0.822145 0.823516 0.085520 0.162 Uiso 0.289(7) 1 calc R U P G 2
H16S H 0.717490 0.847443 0.097279 0.162 Uiso 0.289(7) 1 calc R U P G 2
H16T H 0.781565 0.888772 0.053858 0.162 Uiso 0.289(7) 1 calc R U P G 2
C167 C 0.6295(15) 0.7303(11) 0.0193(10) 0.095(3) Uani 0.289(7) 1 d D U P G 2
H16U H 0.567606 0.749462 0.031979 0.115 Uiso 0.289(7) 1 calc R U P G 2
H16V H 0.639209 0.688691 0.041810 0.115 Uiso 0.289(7) 1 calc R U P G 2
C168 C 0.630(3) 0.713(2) -0.0362(12) 0.090(4) Uani 0.289(7) 1 d D U P G 2
H16W H 0.688880 0.717647 -0.057864 0.108 Uiso 0.289(7) 1 calc R U P G 2
H16X H 0.584142 0.741148 -0.053340 0.108 Uiso 0.289(7) 1 calc R U P G 2
H16Y H 0.618480 0.667070 -0.035635 0.108 Uiso 0.289(7) 1 calc R U P G 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 N4 2.085(3) . ?
Fe1 N3 2.096(3) . ?
Fe1 N1 2.170(3) . ?
Fe1 N2 2.184(3) . ?
Fe1 Cl1 2.4232(9) . ?
Fe1 Br1 2.4232(9) . ?
Fe2 N8 2.079(3) . ?
Fe2 N7 2.098(3) . ?
Fe2 N5 2.173(3) . ?
Fe2 N6 2.178(3) . ?
Fe2 Cl2 2.4239(8) . ?
Fe2 Br2 2.4239(8) . ?
Fe3 N11 2.142(3) . ?
Fe3 N12 2.178(3) . ?
Fe3 N10 2.187(3) . ?
Fe3 N9 2.195(3) . ?
Fe3 N13 2.285(3) . ?
Fe3 Cl3 2.5215(8) . ?
Fe3 Br3 2.5215(8) . ?
P1 N3 1.601(3) . ?
P1 C11 1.792(4) . ?
P1 C1 1.800(4) . ?
P1 C17 1.804(4) . ?
P2 N4 1.591(4) . ?
P2 C29 1.793(4) . ?
P2 C35 1.806(5) . ?
P2 C10 1.824(4) . ?
P3 N7 1.601(3) . ?
P3 C63 1.798(4) . ?
P3 C57 1.807(4) . ?
P3 C47 1.813(4) . ?
P4 N8 1.601(3) . ?
P4 C81 1.801(4) . ?
P4 C75 1.804(4) . ?
P4 C56 1.809(4) . ?
P5 N11 1.578(3) . ?
P5 C103 1.789(4) . ?
P5 C109 1.805(4) . ?
P5 C93 1.818(4) . ?
P6 N12 1.594(3) . ?
P6 C127 1.798(4) . ?
P6 C121 1.809(4) . ?
P6 C102 1.824(4) . ?
P7 F3 1.587(3) . ?
P7 F2 1.589(3) . ?
P7 F6 1.590(3) . ?
P7 F1 1.593(3) . ?
P7 F5 1.599(3) . ?
P7 F4 1.601(2) . ?
P8 F10 1.589(3) . ?
P8 F7 1.594(3) . ?
P8 F8 1.595(3) . ?
P8 F12 1.595(3) . ?
P8 F9 1.603(3) . ?
P8 F11 1.605(3) . ?
P9 F14 1.593(3) . ?
P9 F14 1.593(3) 2_665 ?
P9 F15 1.599(2) 2_665 ?
P9 F15 1.599(2) . ?
P9 F13 1.600(2) 2_665 ?
P9 F13 1.601(2) . ?
P10 F18 1.593(3) 2_556 ?
P10 F18 1.593(3) . ?
P10 F16 1.599(2) . ?
P10 F16 1.599(2) 2_556 ?
P10 F17 1.609(2) . ?
P10 F17 1.609(2) 2_556 ?
N1 C5 1.340(5) . ?
N1 C1 1.357(5) . ?
N2 C10 1.337(5) . ?
N2 C6 1.344(5) . ?
N3 C23 1.439(5) . ?
N4 C41 1.434(5) . ?
N5 C47 1.339(5) . ?
N5 C51 1.346(5) . ?
N6 C56 1.335(5) . ?
N6 C52 1.353(5) . ?
N7 C69 1.439(5) . ?
N8 C87 1.438(5) . ?
N9 C93 1.345(5) . ?
N9 C97 1.352(4) . ?
N10 C102 1.336(5) . ?
N10 C98 1.339(5) . ?
N11 C115 1.460(5) . ?
N12 C133 1.437(5) . ?
N13 C139 1.118(5) . ?
C1 C2 1.390(5) . ?
C2 C3 1.380(6) . ?
C3 C4 1.380(6) . ?
C4 C5 1.396(5) . ?
C5 C6 1.477(6) . ?
C6 C7 1.391(6) . ?
C7 C8 1.385(6) . ?
C8 C9 1.388(6) . ?
C9 C10 1.394(6) . ?
C11 C16 1.376(6) . ?
C11 C12 1.396(6) . ?
C12 C13 1.386(6) . ?
C13 C14 1.359(7) . ?
C14 C15 1.367(7) . ?
C15 C16 1.388(6) . ?
C17 C22 1.393(6) . ?
C17 C18 1.394(6) . ?
C18 C19 1.381(6) . ?
C19 C20 1.380(7) . ?
C20 C21 1.394(7) . ?
C21 C22 1.386(6) . ?
C23 C28 1.373(7) . ?
C23 C24 1.390(6) . ?
C24 C25 1.396(7) . ?
C25 C26 1.356(8) . ?
C26 C27 1.377(9) . ?
C27 C28 1.387(8) . ?
C29 C34 1.387(6) . ?
C29 C30 1.398(6) . ?
C30 C31 1.387(6) . ?
C31 C32 1.384(6) . ?
C32 C33 1.377(7) . ?
C33 C34 1.380(6) . ?
C35 C40 1.381(7) . ?
C35 C36 1.411(6) . ?
C36 C37 1.379(7) . ?
C37 C38 1.380(8) . ?
C38 C39 1.385(8) . ?
C39 C40 1.390(7) . ?
C41 C42 1.375(7) . ?
C41 C46 1.380(7) . ?
C42 C43 1.387(7) . ?
C43 C44 1.369(8) . ?
C44 C45 1.382(8) . ?
C45 C46 1.389(7) . ?
C47 C48 1.388(5) . ?
C48 C49 1.387(6) . ?
C49 C50 1.383(6) . ?
C50 C51 1.392(5) . ?
C51 C52 1.477(5) . ?
C52 C53 1.381(5) . ?
C53 C54 1.385(5) . ?
C54 C55 1.384(5) . ?
C55 C56 1.391(6) . ?
C57 C58 1.392(5) . ?
C57 C62 1.398(5) . ?
C58 C59 1.379(5) . ?
C59 C60 1.384(6) . ?
C60 C61 1.371(6) . ?
C61 C62 1.391(6) . ?
C63 C64 1.389(6) . ?
C63 C68 1.395(5) . ?
C64 C65 1.393(5) . ?
C65 C66 1.386(6) . ?
C66 C67 1.381(7) . ?
C67 C68 1.383(6) . ?
C69 C70 1.384(6) . ?
C69 C74 1.393(6) . ?
C70 C71 1.377(6) . ?
C71 C72 1.376(8) . ?
C72 C73 1.389(8) . ?
C73 C74 1.390(7) . ?
C75 C80 1.394(6) . ?
C75 C76 1.399(6) . ?
C76 C77 1.390(6) . ?
C77 C78 1.371(8) . ?
C78 C79 1.372(8) . ?
C79 C80 1.387(6) . ?
C81 C86 1.384(6) . ?
C81 C82 1.399(6) . ?
C82 C83 1.388(6) . ?
C83 C84 1.375(7) . ?
C84 C85 1.374(7) . ?
C85 C86 1.396(6) . ?
C87 C92 1.382(6) . ?
C87 C88 1.383(5) . ?
C88 C89 1.383(6) . ?
C89 C90 1.365(7) . ?
C90 C91 1.376(7) . ?
C91 C92 1.399(6) . ?
C93 C94 1.383(6) . ?
C94 C95 1.390(5) . ?
C95 C96 1.388(5) . ?
C96 C97 1.392(5) . ?
C97 C98 1.481(5) . ?
C98 C99 1.403(5) . ?
C99 C100 1.374(6) . ?
C100 C101 1.392(6) . ?
C101 C102 1.393(5) . ?
C103 C108 1.394(5) . ?
C103 C104 1.404(5) . ?
C104 C105 1.391(6) . ?
C105 C106 1.388(6) . ?
C106 C107 1.383(6) . ?
C107 C108 1.395(6) . ?
C109 C114 1.378(6) . ?
C109 C110 1.405(6) . ?
C110 C111 1.386(6) . ?
C111 C112 1.382(7) . ?
C112 C113 1.370(8) . ?
C113 C114 1.381(6) . ?
C115 C116 1.392(7) . ?
C115 C120 1.399(7) . ?
C116 C117 1.393(7) . ?
C117 C118 1.382(9) . ?
C118 C119 1.390(9) . ?
C119 C120 1.376(7) . ?
C121 C126 1.387(6) . ?
C121 C122 1.394(6) . ?
C122 C123 1.389(6) . ?
C123 C124 1.386(7) . ?
C124 C125 1.370(6) . ?
C125 C126 1.390(6) . ?
C127 C128 1.393(5) . ?
C127 C132 1.398(5) . ?
C128 C129 1.393(5) . ?
C129 C130 1.395(5) . ?
C130 C131 1.382(6) . ?
C131 C132 1.380(5) . ?
C133 C138 1.395(6) . ?
C133 C134 1.402(5) . ?
C134 C135 1.393(6) . ?
C135 C136 1.379(6) . ?
C136 C137 1.386(6) . ?
C137 C138 1.391(6) . ?
C139 C140 1.463(6) . ?
O1 C141 1.397(10) . ?
O1 C143 1.426(10) . ?
C141 C142 1.493(11) . ?
C143 C144 1.444(13) . ?
O5 C157 1.397(14) . ?
O5 C159 1.442(15) . ?
C157 C158 1.499(15) . ?
C159 C160 1.439(17) . ?
O2 C145 1.402(12) . ?
O2 C147 1.410(12) . ?
C145 C146 1.506(14) . ?
C147 C148 1.440(14) . ?
O6 C161 1.344(13) . ?
O6 C163 1.351(14) . ?
C161 C162 1.462(15) . ?
C163 C164 1.356(16) . ?
O8 C169 1.364(14) . ?
O8 C171 1.407(14) . ?
C169 C170 1.498(16) . ?
C171 C172 1.440(16) . ?
O9 C173 1.410(14) . ?
O9 C175 1.415(14) . ?
C173 C174 1.487(16) . ?
C175 C176 1.436(15) . ?
O3 C151 1.413(9) . ?
O3 C149 1.418(9) . ?
C149 C150 1.468(12) . ?
C151 C152 1.470(10) . ?
O4 C153 1.394(10) . ?
O4 C155 1.447(10) . ?
C153 C154 1.509(12) . ?
C155 C156 1.487(12) . ?
O7 C167 1.358(14) . ?
O7 C165 1.373(14) . ?
C165 C166 1.486(16) . ?
C167 C168 1.422(16) . ?

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
N4 Fe1 N3 118.18(12) . . ?
N4 Fe1 N1 146.48(13) . . ?
N3 Fe1 N1 80.38(12) . . ?
N4 Fe1 N2 79.70(12) . . ?
N3 Fe1 N2 146.88(12) . . ?
N1 Fe1 N2 72.00(12) . . ?
N4 Fe1 Cl1 98.66(10) . . ?
N3 Fe1 Cl1 101.62(9) . . ?
N1 Fe1 Cl1 104.72(8) . . ?
N2 Fe1 Cl1 102.78(8) . . ?
N4 Fe1 Br1 98.66(10) . . ?
N3 Fe1 Br1 101.62(9) . . ?
N1 Fe1 Br1 104.72(8) . . ?
N2 Fe1 Br1 102.78(8) . . ?
N8 Fe2 N7 117.70(12) . . ?
N8 Fe2 N5 147.29(12) . . ?
N7 Fe2 N5 79.91(12) . . ?
N8 Fe2 N6 79.96(12) . . ?
N7 Fe2 N6 145.08(12) . . ?
N5 Fe2 N6 72.01(11) . . ?
N8 Fe2 Cl2 99.91(9) . . ?
N7 Fe2 Cl2 101.47(9) . . ?
N5 Fe2 Cl2 103.20(8) . . ?
N6 Fe2 Cl2 104.77(7) . . ?
N8 Fe2 Br2 99.91(9) . . ?
N7 Fe2 Br2 101.47(9) . . ?
N5 Fe2 Br2 103.20(8) . . ?
N6 Fe2 Br2 104.77(7) . . ?
N11 Fe3 N12 126.70(11) . . ?
N11 Fe3 N10 151.70(12) . . ?
N12 Fe3 N10 79.94(11) . . ?
N11 Fe3 N9 79.64(11) . . ?
N12 Fe3 N9 150.44(11) . . ?
N10 Fe3 N9 72.30(11) . . ?
N11 Fe3 N13 87.99(11) . . ?
N12 Fe3 N13 85.26(11) . . ?
N10 Fe3 N13 84.76(11) . . ?
N9 Fe3 N13 82.34(11) . . ?
N11 Fe3 Cl3 94.93(8) . . ?
N12 Fe3 Cl3 92.84(8) . . ?
N10 Fe3 Cl3 92.73(8) . . ?
N9 Fe3 Cl3 98.35(8) . . ?
N13 Fe3 Cl3 177.08(8) . . ?
N11 Fe3 Br3 94.93(8) . . ?
N12 Fe3 Br3 92.84(8) . . ?
N10 Fe3 Br3 92.73(8) . . ?
N9 Fe3 Br3 98.35(8) . . ?
N13 Fe3 Br3 177.08(8) . . ?
N3 P1 C11 114.66(18) . . ?
N3 P1 C1 103.92(18) . . ?
C11 P1 C1 107.21(18) . . ?
N3 P1 C17 116.06(17) . . ?
C11 P1 C17 107.41(19) . . ?
C1 P1 C17 106.92(19) . . ?
N4 P2 C29 113.88(18) . . ?
N4 P2 C35 117.1(2) . . ?
C29 P2 C35 106.2(2) . . ?
N4 P2 C10 103.55(18) . . ?
C29 P2 C10 109.30(19) . . ?
C35 P2 C10 106.38(19) . . ?
N7 P3 C63 116.29(16) . . ?
N7 P3 C57 115.23(17) . . ?
C63 P3 C57 107.93(17) . . ?
N7 P3 C47 103.59(16) . . ?
C63 P3 C47 105.31(17) . . ?
C57 P3 C47 107.63(16) . . ?
N8 P4 C81 114.68(17) . . ?
N8 P4 C75 117.03(18) . . ?
C81 P4 C75 105.78(18) . . ?
N8 P4 C56 103.82(17) . . ?
C81 P4 C56 109.49(18) . . ?
C75 P4 C56 105.54(17) . . ?
N11 P5 C103 114.67(18) . . ?
N11 P5 C109 114.72(18) . . ?
C103 P5 C109 107.81(18) . . ?
N11 P5 C93 105.01(16) . . ?
C103 P5 C93 107.18(17) . . ?
C109 P5 C93 106.88(17) . . ?
N12 P6 C127 115.92(16) . . ?
N12 P6 C121 115.26(17) . . ?
C127 P6 C121 107.72(17) . . ?
N12 P6 C102 104.25(17) . . ?
C127 P6 C102 108.96(17) . . ?
C121 P6 C102 103.84(17) . . ?
F3 P7 F2 89.80(17) . . ?
F3 P7 F6 90.77(19) . . ?
F2 P7 F6 90.74(17) . . ?
F3 P7 F1 90.63(18) . . ?
F2 P7 F1 90.10(16) . . ?
F6 P7 F1 178.36(18) . . ?
F3 P7 F5 179.2(2) . . ?
F2 P7 F5 90.19(17) . . ?
F6 P7 F5 90.07(18) . . ?
F1 P7 F5 88.53(17) . . ?
F3 P7 F4 90.06(16) . . ?
F2 P7 F4 179.66(19) . . ?
F6 P7 F4 88.95(15) . . ?
F1 P7 F4 90.21(14) . . ?
F5 P7 F4 89.96(16) . . ?
F10 P8 F7 90.31(18) . . ?
F10 P8 F8 179.62(18) . . ?
F7 P8 F8 89.74(17) . . ?
F10 P8 F12 90.01(16) . . ?
F7 P8 F12 179.6(2) . . ?
F8 P8 F12 89.94(15) . . ?
F10 P8 F9 90.15(16) . . ?
F7 P8 F9 90.37(16) . . ?
F8 P8 F9 90.23(16) . . ?
F12 P8 F9 89.37(14) . . ?
F10 P8 F11 90.41(15) . . ?
F7 P8 F11 90.04(15) . . ?
F8 P8 F11 89.21(14) . . ?
F12 P8 F11 90.22(14) . . ?
F9 P8 F11 179.30(17) . . ?
F14 P9 F14 180.0 . 2_665 ?
F14 P9 F15 89.36(15) . 2_665 ?
F14 P9 F15 90.64(15) 2_665 2_665 ?
F14 P9 F15 90.64(15) . . ?
F14 P9 F15 89.36(15) 2_665 . ?
F15 P9 F15 180.0 2_665 . ?
F14 P9 F13 89.66(14) . 2_665 ?
F14 P9 F13 90.34(14) 2_665 2_665 ?
F15 P9 F13 90.04(13) 2_665 2_665 ?
F15 P9 F13 89.96(13) . 2_665 ?
F14 P9 F13 90.33(14) . . ?
F14 P9 F13 89.67(14) 2_665 . ?
F15 P9 F13 89.96(13) 2_665 . ?
F15 P9 F13 90.04(13) . . ?
F13 P9 F13 180.0 2_665 . ?
F18 P10 F18 180.00(18) 2_556 . ?
F18 P10 F16 90.48(14) 2_556 . ?
F18 P10 F16 89.52(14) . . ?
F18 P10 F16 89.52(14) 2_556 2_556 ?
F18 P10 F16 90.48(14) . 2_556 ?
F16 P10 F16 180.0 . 2_556 ?
F18 P10 F17 90.26(13) 2_556 . ?
F18 P10 F17 89.75(13) . . ?
F16 P10 F17 90.06(12) . . ?
F16 P10 F17 89.94(12) 2_556 . ?
F18 P10 F17 89.74(13) 2_556 2_556 ?
F18 P10 F17 90.26(13) . 2_556 ?
F16 P10 F17 89.94(12) . 2_556 ?
F16 P10 F17 90.06(12) 2_556 2_556 ?
F17 P10 F17 180.0 . 2_556 ?
C5 N1 C1 119.7(3) . . ?
C5 N1 Fe1 120.0(3) . . ?
C1 N1 Fe1 120.3(3) . . ?
C10 N2 C6 119.4(3) . . ?
C10 N2 Fe1 121.0(3) . . ?
C6 N2 Fe1 119.4(3) . . ?
C23 N3 P1 117.2(3) . . ?
C23 N3 Fe1 122.8(2) . . ?
P1 N3 Fe1 118.28(17) . . ?
C41 N4 P2 120.1(3) . . ?
C41 N4 Fe1 120.8(3) . . ?
P2 N4 Fe1 119.15(18) . . ?
C47 N5 C51 119.2(3) . . ?
C47 N5 Fe2 120.7(3) . . ?
C51 N5 Fe2 120.0(2) . . ?
C56 N6 C52 119.1(3) . . ?
C56 N6 Fe2 121.0(3) . . ?
C52 N6 Fe2 119.6(2) . . ?
C69 N7 P3 118.5(3) . . ?
C69 N7 Fe2 122.3(2) . . ?
P3 N7 Fe2 117.32(16) . . ?
C87 N8 P4 117.3(2) . . ?
C87 N8 Fe2 123.7(2) . . ?
P4 N8 Fe2 119.06(17) . . ?
C93 N9 C97 118.6(3) . . ?
C93 N9 Fe3 121.8(2) . . ?
C97 N9 Fe3 119.4(2) . . ?
C102 N10 C98 119.4(3) . . ?
C102 N10 Fe3 120.8(2) . . ?
C98 N10 Fe3 119.8(2) . . ?
C115 N11 P5 116.1(3) . . ?
C115 N11 Fe3 124.8(3) . . ?
P5 N11 Fe3 119.08(16) . . ?
C133 N12 P6 121.0(3) . . ?
C133 N12 Fe3 122.1(2) . . ?
P6 N12 Fe3 116.81(16) . . ?
C139 N13 Fe3 164.6(3) . . ?
N1 C1 C2 121.8(4) . . ?
N1 C1 P1 113.6(3) . . ?
C2 C1 P1 124.6(3) . . ?
C3 C2 C1 118.4(4) . . ?
C2 C3 C4 119.9(4) . . ?
C3 C4 C5 119.3(4) . . ?
N1 C5 C4 120.9(4) . . ?
N1 C5 C6 113.9(3) . . ?
C4 C5 C6 125.2(4) . . ?
N2 C6 C7 121.4(4) . . ?
N2 C6 C5 113.7(3) . . ?
C7 C6 C5 124.9(3) . . ?
C8 C7 C6 119.0(4) . . ?
C7 C8 C9 119.7(4) . . ?
C8 C9 C10 117.8(4) . . ?
N2 C10 C9 122.6(4) . . ?
N2 C10 P2 112.8(3) . . ?
C9 C10 P2 124.6(3) . . ?
C16 C11 C12 119.1(4) . . ?
C16 C11 P1 117.9(3) . . ?
C12 C11 P1 122.8(3) . . ?
C13 C12 C11 120.0(4) . . ?
C14 C13 C12 120.1(4) . . ?
C13 C14 C15 120.3(4) . . ?
C14 C15 C16 120.5(4) . . ?
C11 C16 C15 119.8(4) . . ?
C22 C17 C18 119.7(4) . . ?
C22 C17 P1 119.3(3) . . ?
C18 C17 P1 120.5(3) . . ?
C19 C18 C17 120.3(5) . . ?
C20 C19 C18 120.1(5) . . ?
C19 C20 C21 120.0(4) . . ?
C22 C21 C20 120.1(5) . . ?
C21 C22 C17 119.7(5) . . ?
C28 C23 C24 119.2(4) . . ?
C28 C23 N3 119.8(4) . . ?
C24 C23 N3 120.9(4) . . ?
C23 C24 C25 120.0(5) . . ?
C26 C25 C24 120.0(5) . . ?
C25 C26 C27 120.3(5) . . ?
C26 C27 C28 120.2(6) . . ?
C23 C28 C27 120.2(5) . . ?
C34 C29 C30 119.3(4) . . ?
C34 C29 P2 120.2(3) . . ?
C30 C29 P2 120.1(3) . . ?
C31 C30 C29 119.6(4) . . ?
C32 C31 C30 120.2(4) . . ?
C33 C32 C31 120.4(4) . . ?
C32 C33 C34 119.7(4) . . ?
C33 C34 C29 120.8(4) . . ?
C40 C35 C36 119.1(4) . . ?
C40 C35 P2 120.0(3) . . ?
C36 C35 P2 120.9(4) . . ?
C37 C36 C35 119.8(5) . . ?
C36 C37 C38 121.0(5) . . ?
C37 C38 C39 119.4(5) . . ?
C38 C39 C40 120.5(5) . . ?
C35 C40 C39 120.3(5) . . ?
C42 C41 C46 118.6(4) . . ?
C42 C41 N4 119.2(4) . . ?
C46 C41 N4 122.1(4) . . ?
C41 C42 C43 120.3(5) . . ?
C44 C43 C42 121.1(5) . . ?
C43 C44 C45 119.0(5) . . ?
C44 C45 C46 119.7(5) . . ?
C41 C46 C45 121.1(5) . . ?
N5 C47 C48 122.9(4) . . ?
N5 C47 P3 113.0(3) . . ?
C48 C47 P3 124.1(3) . . ?
C49 C48 C47 117.6(4) . . ?
C50 C49 C48 120.1(4) . . ?
C49 C50 C51 118.8(4) . . ?
N5 C51 C50 121.4(3) . . ?
N5 C51 C52 113.8(3) . . ?
C50 C51 C52 124.8(3) . . ?
N6 C52 C53 121.4(3) . . ?
N6 C52 C51 113.4(3) . . ?
C53 C52 C51 125.2(3) . . ?
C52 C53 C54 119.4(3) . . ?
C55 C54 C53 119.3(4) . . ?
C54 C55 C56 118.4(4) . . ?
N6 C56 C55 122.4(3) . . ?
N6 C56 P4 113.1(3) . . ?
C55 C56 P4 124.5(3) . . ?
C58 C57 C62 119.6(3) . . ?
C58 C57 P3 122.1(3) . . ?
C62 C57 P3 118.3(3) . . ?
C59 C58 C57 120.1(4) . . ?
C58 C59 C60 119.9(4) . . ?
C61 C60 C59 120.8(4) . . ?
C60 C61 C62 119.9(4) . . ?
C61 C62 C57 119.6(4) . . ?
C64 C63 C68 119.5(3) . . ?
C64 C63 P3 121.8(3) . . ?
C68 C63 P3 118.3(3) . . ?
C63 C64 C65 120.3(4) . . ?
C66 C65 C64 119.7(4) . . ?
C67 C66 C65 120.0(4) . . ?
C66 C67 C68 120.6(4) . . ?
C67 C68 C63 119.9(4) . . ?
C70 C69 C74 119.3(4) . . ?
C70 C69 N7 122.0(4) . . ?
C74 C69 N7 118.7(4) . . ?
C71 C70 C69 120.7(5) . . ?
C72 C71 C70 120.3(5) . . ?
C71 C72 C73 119.8(5) . . ?
C72 C73 C74 120.1(5) . . ?
C73 C74 C69 119.8(5) . . ?
C80 C75 C76 119.4(4) . . ?
C80 C75 P4 121.4(3) . . ?
C76 C75 P4 118.9(3) . . ?
C77 C76 C75 119.2(4) . . ?
C78 C77 C76 120.9(5) . . ?
C77 C78 C79 120.1(4) . . ?
C78 C79 C80 120.5(5) . . ?
C79 C80 C75 119.8(4) . . ?
C86 C81 C82 120.7(3) . . ?
C86 C81 P4 121.7(3) . . ?
C82 C81 P4 117.4(3) . . ?
C83 C82 C81 119.0(4) . . ?
C84 C83 C82 120.3(4) . . ?
C85 C84 C83 120.6(4) . . ?
C84 C85 C86 120.3(4) . . ?
C81 C86 C85 119.0(4) . . ?
C92 C87 C88 118.5(4) . . ?
C92 C87 N8 121.7(3) . . ?
C88 C87 N8 119.8(3) . . ?
C87 C88 C89 120.5(4) . . ?
C90 C89 C88 120.9(4) . . ?
C89 C90 C91 119.7(4) . . ?
C90 C91 C92 119.7(4) . . ?
C87 C92 C91 120.7(4) . . ?
N9 C93 C94 123.0(3) . . ?
N9 C93 P5 112.9(3) . . ?
C94 C93 P5 124.0(3) . . ?
C93 C94 C95 118.4(3) . . ?
C96 C95 C94 119.1(4) . . ?
C95 C96 C97 119.3(3) . . ?
N9 C97 C96 121.5(3) . . ?
N9 C97 C98 113.8(3) . . ?
C96 C97 C98 124.7(3) . . ?
N10 C98 C99 121.4(3) . . ?
N10 C98 C97 114.6(3) . . ?
C99 C98 C97 124.0(3) . . ?
C100 C99 C98 118.9(4) . . ?
C99 C100 C101 119.7(3) . . ?
C100 C101 C102 117.9(3) . . ?
N10 C102 C101 122.6(3) . . ?
N10 C102 P6 114.7(2) . . ?
C101 C102 P6 122.7(3) . . ?
C108 C103 C104 119.2(4) . . ?
C108 C103 P5 120.2(3) . . ?
C104 C103 P5 119.7(3) . . ?
C105 C104 C103 120.0(4) . . ?
C106 C105 C104 119.8(4) . . ?
C107 C106 C105 120.9(4) . . ?
C106 C107 C108 119.4(4) . . ?
C103 C108 C107 120.6(4) . . ?
C114 C109 C110 119.3(4) . . ?
C114 C109 P5 119.1(3) . . ?
C110 C109 P5 121.5(3) . . ?
C111 C110 C109 119.6(4) . . ?
C112 C111 C110 120.0(5) . . ?
C113 C112 C111 120.2(4) . . ?
C112 C113 C114 120.4(4) . . ?
C109 C114 C113 120.4(5) . . ?
C116 C115 C120 118.0(4) . . ?
C116 C115 N11 121.0(4) . . ?
C120 C115 N11 121.0(4) . . ?
C115 C116 C117 120.2(5) . . ?
C118 C117 C116 120.9(5) . . ?
C117 C118 C119 119.4(5) . . ?
C120 C119 C118 119.6(5) . . ?
C119 C120 C115 121.9(5) . . ?
C126 C121 C122 119.8(4) . . ?
C126 C121 P6 122.6(3) . . ?
C122 C121 P6 117.6(3) . . ?
C123 C122 C121 120.0(4) . . ?
C124 C123 C122 119.5(4) . . ?
C125 C124 C123 120.7(4) . . ?
C124 C125 C126 120.2(4) . . ?
C121 C126 C125 119.7(4) . . ?
C128 C127 C132 119.7(3) . . ?
C128 C127 P6 122.0(3) . . ?
C132 C127 P6 118.3(3) . . ?
C129 C128 C127 119.8(3) . . ?
C128 C129 C130 120.0(3) . . ?
C131 C130 C129 120.0(4) . . ?
C132 C131 C130 120.3(3) . . ?
C131 C132 C127 120.2(3) . . ?
C138 C133 C134 118.0(3) . . ?
C138 C133 N12 124.1(3) . . ?
C134 C133 N12 117.9(3) . . ?
C135 C134 C133 120.5(4) . . ?
C136 C135 C134 120.9(4) . . ?
C135 C136 C137 119.1(4) . . ?
C136 C137 C138 120.5(4) . . ?
C137 C138 C133 120.9(4) . . ?
N13 C139 C140 179.0(5) . . ?
C141 O1 C143 115.2(9) . . ?
O1 C141 C142 108.5(9) . . ?
O1 C143 C144 109.4(10) . . ?
C157 O5 C159 117.6(17) . . ?
O5 C157 C158 111.9(16) . . ?
C160 C159 O5 112.1(19) . . ?
C145 O2 C147 121.0(10) . . ?
O2 C145 C146 113.6(17) . . ?
O2 C147 C148 120.6(12) . . ?
C161 O6 C163 125.8(15) . . ?
O6 C161 C162 119.8(15) . . ?
O6 C163 C164 140(2) . . ?
C169 O8 C171 126.8(18) . . ?
O8 C169 C170 117(2) . . ?
O8 C171 C172 117.9(19) . . ?
C173 O9 C175 119.9(14) . . ?
O9 C173 C174 107.6(16) . . ?
O9 C175 C176 106.4(14) . . ?
C151 O3 C149 115.1(6) . . ?
O3 C149 C150 111.4(7) . . ?
O3 C151 C152 111.5(6) . . ?
C153 O4 C155 112.9(8) . . ?
O4 C153 C154 109.0(9) . . ?
O4 C155 C156 110.4(8) . . ?
C167 O7 C165 150(2) . . ?
O7 C165 C166 114.7(19) . . ?
O7 C167 C168 126(2) . . ?

_refine_diff_density_max         0.713
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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_gr5173
_database_code_depnum_ccdc_archive 'CCDC 2070171'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2021-03-13 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C54 H52 Cl Fe N4 P2, F6 P, 1.279(C4 H10 O), 0.666(C2 H3 N)'
_chemical_formula_sum            'C60.45 H66.79 Cl F6 Fe N4.67 O1.28 P3'
_chemical_formula_weight         1177.35

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   19.7512(2)
_cell_length_b                   18.65280(10)
_cell_length_c                   17.5182(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.1240(10)
_cell_angle_gamma                90
_cell_volume                     5890.30(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    45258
_cell_measurement_theta_min      3.3950
_cell_measurement_theta_max      68.9990

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             2457.5
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.772
_shelx_estimated_absorpt_T_min   0.660
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54266
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Cu-target micro-focus rotating anode'
_diffrn_source_type              
'Micromax-007HF (Cu) micro-focus rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       
'Rigaku AFC10K Saturn 944+ CCD-based X-ray diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89910
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.409
_diffrn_reflns_theta_max         69.302
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10934
_reflns_number_gt                10490
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1005 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
A p-tBu-phenylene group was refined as disordered by a rotation of the tBu 
group that induced a deflection of the phenylene ring. The two disordered 
moieties were restrained to have similar geometries as another not disordered 
p-tBu-phenylene group. Uij components of ADPs for disordered atoms closer 
to each other than 2.0 Angstrom were restrained to be similar. Subject to 
these conditions the occupancy ratio refined to 0.633(6) to 0.367(6). 

A solvent occupied pocket was refined as consisting of disordered 
acetonitrile and diethyl ether molecules. The acetonitrile moiety 
was refined without restraints for atom positions. All diethyl ether 
moieties were restrained to have similar geometries. Uij components 
of ADPs for disordered atoms closer to each other than 2.0 Angstrom 
were restrained to be similar. Occupancies were constrained to unity 
where two moieties overlapped. For all other moieties no attempts were 
made to match occupancies. Subject to these conditions the occupancy 
rate of the acetonitrile molecule refined to 0.633(6) to 0.666(6). 
Those of the diethyl ether moieties to 0.334(6) (O1), 0.317(5) (O2), 
0.086(4) (O3), 0.360(5) (O4) and 0.182(5) (O5). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0639P)²+3.1689P] 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         10934
_refine_ls_number_parameters     989
_refine_ls_number_restraints     1015
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1121
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0560114000
_diffrn_orient_matrix_UB_12      0.0532864000
_diffrn_orient_matrix_UB_13      0.0087575000
_diffrn_orient_matrix_UB_21      -0.0640403000
_diffrn_orient_matrix_UB_22      -0.0513853000
_diffrn_orient_matrix_UB_23      -0.0495531000
_diffrn_orient_matrix_UB_31      0.0083223000
_diffrn_orient_matrix_UB_32      -0.0365985000
_diffrn_orient_matrix_UB_33      0.0821626000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   1.00    1.00    --  -20.00   0.00-180.00  180
  2  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00   0.00   45
  3  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00   0.00   45
  4  ω    -25.00  43.00   1.00    1.00    --  -20.00  36.00 120.00   68
  5  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00-180.00   45
  6  ω   -173.00-128.00   1.00    3.00    --  -92.00 -36.00 120.00   45
  7  ω   -133.00 -88.00   1.00    3.00    --  -92.00 -36.00 -60.00   45
  8  ω   -104.00 -59.00   1.00    3.00    --  -92.00  36.00  60.00   45
  9  ω   -122.00 -77.00   1.00    3.00    --  -92.00 -72.00  60.00   45
 10  ω   -174.00 -78.00   1.00    3.00    --  -92.00 -72.00-120.00   96
 11  ω    -93.00 -35.00   1.00    3.00    --  -92.00  36.00-120.00   58
 12  ω   -176.00 -77.00   1.00    3.00    --  -92.00 -72.00 -60.00   99
 13  ω   -147.00 -75.00   1.00    3.00    --  -92.00 -72.00-180.00   72
 14  ω   -176.00 -77.00   1.00    3.00    --  -92.00 -72.00 120.00   99
 15  ω   -177.00-116.00   1.00    3.00    --  -92.00 -36.00  60.00   61
 16  ω    -87.00  -9.00   1.00    3.00    --  -92.00  36.00 -60.00   78
 17  ω   -102.00 -14.00   1.00    3.00    --  -92.00  36.00   0.00   88
 18  ω   -102.00 -21.00   1.00    3.00    --  -92.00  72.00 120.00   81
 19  ω   -175.00-104.00   1.00    3.00    --  -92.00 -36.00   0.00   71
 20  ω   -104.00 -52.00   1.00    3.00    --  -92.00  72.00  60.00   52
 21  ω   -109.00 -14.00   1.00    3.00    --  -92.00  72.00-120.00   95
 22  ω   -105.00 -24.00   1.00    3.00    --  -92.00  36.00-120.00   81
 23  ω   -105.00  -2.00   1.00    3.00    --  -92.00  36.00-180.00  103
 24  ω   -106.00  -2.00   1.00    3.00    --  -92.00  72.00 -60.00  104
 25  ω   -106.00  -2.00   1.00    3.00    --  -92.00  72.00 -60.00  104
 26  ω   -107.00 -29.00   1.00    3.00    --  -92.00  72.00   0.00   78
 27  ω   -117.00 -72.00   1.00    3.00    --  -92.00  72.00 180.00   45
;

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 0.33408(2) 0.56764(2) 0.30750(2) 0.02673(9) Uani 1 1 d . . . . .
Cl1 Cl 0.28696(3) 0.50345(3) 0.39109(3) 0.03571(12) Uani 1 1 d . . . . .
P1 P 0.33030(3) 0.42863(2) 0.20162(3) 0.02702(11) Uani 1 1 d . . . . .
P2 P 0.33246(3) 0.72121(2) 0.38611(3) 0.02852(12) Uani 1 1 d . . . . .
P3 P 0.49044(3) 0.36094(3) 0.79049(3) 0.03327(13) Uani 1 1 d . . . . .
F1 F 0.45073(8) 0.33810(7) 0.69498(8) 0.0479(3) Uani 1 1 d . . . . .
F2 F 0.56868(8) 0.36169(8) 0.78387(10) 0.0564(4) Uani 1 1 d . . . . .
F3 F 0.53044(9) 0.38302(8) 0.88666(8) 0.0578(4) Uani 1 1 d . . . . .
F4 F 0.41175(8) 0.36114(8) 0.79690(9) 0.0525(4) Uani 1 1 d . . . . .
F5 F 0.47854(7) 0.44376(6) 0.76420(8) 0.0424(3) Uani 1 1 d . . . . .
F6 F 0.50149(9) 0.27811(7) 0.81717(9) 0.0527(4) Uani 1 1 d . . . . .
N1 N 0.42901(9) 0.49914(8) 0.32999(10) 0.0267(3) Uani 1 1 d . . . . .
N2 N 0.43076(9) 0.61955(8) 0.40065(10) 0.0276(3) Uani 1 1 d . . . . .
N3 N 0.29380(9) 0.50628(8) 0.19670(10) 0.0291(3) Uani 1 1 d . . . . .
N4 N 0.28893(9) 0.67185(8) 0.30546(10) 0.0296(3) Uani 1 1 d . . . . .
C1 C 0.42117(11) 0.43779(10) 0.28770(12) 0.0287(4) Uani 1 1 d . . . . .
C2 C 0.47833(11) 0.38834(10) 0.30676(13) 0.0317(4) Uani 1 1 d . . . . .
H2 H 0.471420 0.344980 0.276026 0.038 Uiso 1 1 calc R U . . .
C3 C 0.54574(12) 0.40411(11) 0.37192(13) 0.0343(4) Uani 1 1 d . . . . .
H3 H 0.585847 0.371269 0.386584 0.041 Uiso 1 1 calc R U . . .
C4 C 0.55465(11) 0.46794(11) 0.41576(12) 0.0319(4) Uani 1 1 d . . . . .
H4 H 0.600606 0.479422 0.460502 0.038 Uiso 1 1 calc R U . . .
C5 C 0.49466(11) 0.51465(10) 0.39258(12) 0.0278(4) Uani 1 1 d . . . . .
C6 C 0.49632(11) 0.58541(10) 0.43172(12) 0.0281(4) Uani 1 1 d . . . . .
C7 C 0.55908(11) 0.61528(11) 0.49473(12) 0.0314(4) Uani 1 1 d . . . . .
H7 H 0.604731 0.589844 0.516724 0.038 Uiso 1 1 calc R U . . .
C8 C 0.55345(11) 0.68259(11) 0.52446(13) 0.0339(4) Uani 1 1 d . . . . .
H8 H 0.595546 0.704144 0.567049 0.041 Uiso 1 1 calc R U . . .
C9 C 0.48597(11) 0.71873(11) 0.49189(13) 0.0332(4) Uani 1 1 d . . . . .
H9 H 0.481193 0.765239 0.511235 0.040 Uiso 1 1 calc R U . . .
C10 C 0.42579(11) 0.68485(10) 0.43027(12) 0.0297(4) Uani 1 1 d . . . . .
C11 C 0.28349(11) 0.35491(10) 0.22653(12) 0.0305(4) Uani 1 1 d . . . . .
C12 C 0.30804(12) 0.28403(11) 0.23022(16) 0.0406(5) Uani 1 1 d . . . . .
H12 H 0.350079 0.273487 0.218864 0.049 Uiso 1 1 calc R U . . .
C13 C 0.27090(13) 0.22944(12) 0.25045(18) 0.0496(6) Uani 1 1 d . . . . .
H13 H 0.287024 0.181237 0.252268 0.060 Uiso 1 1 calc R U . . .
C14 C 0.21044(14) 0.24494(13) 0.26798(18) 0.0502(6) Uani 1 1 d . . . . .
H14 H 0.184966 0.207198 0.281510 0.060 Uiso 1 1 calc R U . . .
C15 C 0.18661(14) 0.31478(13) 0.26605(18) 0.0500(6) Uani 1 1 d . . . . .
H15 H 0.145590 0.325065 0.279386 0.060 Uiso 1 1 calc R U . . .
C16 C 0.22276(12) 0.36999(12) 0.24457(15) 0.0392(5) Uani 1 1 d . . . . .
H16 H 0.205935 0.417984 0.242237 0.047 Uiso 1 1 calc R U . . .
C17 C 0.34677(11) 0.40388(10) 0.11139(12) 0.0312(4) Uani 1 1 d . . . . .
C18 C 0.40043(13) 0.44194(11) 0.09595(13) 0.0362(4) Uani 1 1 d . . . . .
H18 H 0.427167 0.479381 0.132649 0.043 Uiso 1 1 calc R U . . .
C19 C 0.41485(13) 0.42518(12) 0.02698(14) 0.0407(5) Uani 1 1 d . . . . .
H19 H 0.452102 0.450707 0.017079 0.049 Uiso 1 1 calc R U . . .
C20 C 0.37552(14) 0.37175(13) -0.02734(14) 0.0441(5) Uani 1 1 d . . . . .
H20 H 0.385343 0.360791 -0.074796 0.053 Uiso 1 1 calc R U . . .
C21 C 0.32201(16) 0.33430(14) -0.01271(16) 0.0519(6) Uani 1 1 d . . . . .
H21 H 0.294827 0.297567 -0.050307 0.062 Uiso 1 1 calc R U . . .
C22 C 0.30741(14) 0.34988(13) 0.05679(15) 0.0438(5) Uani 1 1 d . . . . .
H22 H 0.270636 0.323636 0.066827 0.053 Uiso 1 1 calc R U . . .
C23 C 0.29812(12) 0.71300(11) 0.46673(13) 0.0348(4) Uani 1 1 d . . . . .
C24 C 0.33269(12) 0.74794(11) 0.54347(13) 0.0369(5) Uani 1 1 d . . . . .
H24 H 0.370368 0.782431 0.551411 0.044 Uiso 1 1 calc R U . . .
C25 C 0.31167(15) 0.73197(13) 0.60821(15) 0.0476(6) Uani 1 1 d . . . . .
H25 H 0.335263 0.755254 0.660758 0.057 Uiso 1 1 calc R U . . .
C26 C 0.2568(2) 0.68253(15) 0.59608(19) 0.0641(8) Uani 1 1 d . . . . .
H26 H 0.243276 0.671188 0.640869 0.077 Uiso 1 1 calc R U . . .
C27 C 0.2211(2) 0.64926(17) 0.5203(2) 0.0695(9) Uani 1 1 d . . . . .
H27 H 0.182017 0.616456 0.512274 0.083 Uiso 1 1 calc R U . . .
C28 C 0.24218(15) 0.66349(13) 0.45497(17) 0.0498(6) Uani 1 1 d . . . . .
H28 H 0.218494 0.639550 0.402858 0.060 Uiso 1 1 calc R U . . .
C29 C 0.34471(11) 0.81515(10) 0.37098(12) 0.0307(4) Uani 1 1 d . . . . .
C30 C 0.38826(12) 0.83419(11) 0.32826(13) 0.0364(4) Uani 1 1 d . . . . .
H30 H 0.412046 0.798179 0.309701 0.044 Uiso 1 1 calc R U . . .
C31 C 0.39663(13) 0.90610(12) 0.31304(14) 0.0405(5) Uani 1 1 d . . . . .
H31 H 0.425895 0.919227 0.283653 0.049 Uiso 1 1 calc R U . . .
C32 C 0.36242(14) 0.95860(12) 0.34062(16) 0.0443(5) Uani 1 1 d . . . . .
H32 H 0.368604 1.007670 0.330413 0.053 Uiso 1 1 calc R U . . .
C33 C 0.31919(14) 0.93996(12) 0.38302(16) 0.0428(5) Uani 1 1 d . . . . .
H33 H 0.295804 0.976219 0.401765 0.051 Uiso 1 1 calc R U . . .
C34 C 0.31005(12) 0.86834(11) 0.39812(14) 0.0359(4) Uani 1 1 d . . . . .
H34 H 0.280205 0.855555 0.426933 0.043 Uiso 1 1 calc R U . . .
C35 C 0.23761(11) 0.52975(10) 0.11930(12) 0.0311(4) Uani 1 1 d D . . . .
C36 C 0.18058(16) 0.48654(13) 0.06653(17) 0.0584(7) Uani 1 1 d D . . . .
H36 H 0.177218 0.438339 0.082147 0.070 Uiso 1 1 calc R U . . .
C37 C 0.12865(17) 0.51236(15) -0.00827(18) 0.0652(8) Uani 1 1 d D . . . .
H37 H 0.091105 0.480855 -0.043548 0.078 Uiso 1 1 calc R U . . .
C38 C 0.12924(13) 0.58211(13) -0.03368(14) 0.0422(5) Uani 1 1 d D . . . .
C39 C 0.18602(12) 0.62504(13) 0.01950(15) 0.0429(5) Uani 1 1 d D . . . .
H39 H 0.188305 0.673654 0.004547 0.052 Uiso 1 1 calc R U . . .
C40 C 0.23975(12) 0.59941(12) 0.09399(14) 0.0392(5) Uani 1 1 d D . . . .
H40 H 0.278585 0.630303 0.128060 0.047 Uiso 1 1 calc R U . . .
C41 C 0.07297(14) 0.60708(15) -0.11973(16) 0.0513(6) Uani 1 1 d D . . . .
C42 C -0.00532(15) 0.5806(2) -0.1356(2) 0.0706(9) Uani 1 1 d D . . . .
H42A H -0.039855 0.593986 -0.192270 0.106 Uiso 1 1 calc R U . . .
H42B H -0.021286 0.602640 -0.094858 0.106 Uiso 1 1 calc R U . . .
H42C H -0.004762 0.528349 -0.129656 0.106 Uiso 1 1 calc R U . . .
C43 C 0.07253(18) 0.68927(17) -0.12683(19) 0.0669(8) Uani 1 1 d D . . . .
H43A H 0.120894 0.705694 -0.123172 0.100 Uiso 1 1 calc R U . . .
H43B H 0.062686 0.710497 -0.081208 0.100 Uiso 1 1 calc R U . . .
H43C H 0.033739 0.703982 -0.180628 0.100 Uiso 1 1 calc R U . . .
C44 C 0.09502(15) 0.57529(16) -0.18651(16) 0.0540(6) Uani 1 1 d D . . . .
H44A H 0.059285 0.590343 -0.241968 0.081 Uiso 1 1 calc R U . . .
H44B H 0.095280 0.522853 -0.182844 0.081 Uiso 1 1 calc R U . . .
H44C H 0.144648 0.592235 -0.177618 0.081 Uiso 1 1 calc R U . . .
C45 C 0.2126(6) 0.6860(6) 0.2607(7) 0.0282(15) Uani 0.633(6) 1 d D U P A 1
C46 C 0.1661(5) 0.6264(5) 0.2329(5) 0.0365(15) Uani 0.633(6) 1 d D U P A 1
H46 H 0.186445 0.579567 0.246633 0.044 Uiso 0.633(6) 1 calc R U P A 1
C47 C 0.0906(4) 0.6347(4) 0.1855(4) 0.0412(14) Uani 0.633(6) 1 d D U P A 1
H47 H 0.060439 0.593119 0.167325 0.049 Uiso 0.633(6) 1 calc R U P A 1
C48 C 0.0576(3) 0.7019(4) 0.1636(4) 0.0427(15) Uani 0.633(6) 1 d D U P A 1
C49 C 0.1049(5) 0.7606(5) 0.1913(6) 0.0386(19) Uani 0.633(6) 1 d D U P A 1
H49 H 0.084828 0.807440 0.176619 0.046 Uiso 0.633(6) 1 calc R U P A 1
C50 C 0.1802(6) 0.7533(7) 0.2394(8) 0.0318(19) Uani 0.633(6) 1 d D U P A 1
H50 H 0.210167 0.794873 0.258176 0.038 Uiso 0.633(6) 1 calc R U P A 1
C51 C -0.0261(3) 0.7104(4) 0.1137(4) 0.0637(18) Uani 0.633(6) 1 d D U P A 1
C52 C -0.0484(3) 0.6798(4) 0.0241(4) 0.0730(17) Uani 0.633(6) 1 d D U P A 1
H52A H -0.101582 0.687510 -0.008787 0.109 Uiso 0.633(6) 1 calc R U P A 1
H52B H -0.037717 0.628267 0.027525 0.109 Uiso 0.633(6) 1 calc R U P A 1
H52C H -0.020093 0.704192 -0.002836 0.109 Uiso 0.633(6) 1 calc R U P A 1
C53 C -0.0486(4) 0.7907(4) 0.1025(5) 0.104(3) Uani 0.633(6) 1 d D U P A 1
H53A H -0.023050 0.815169 0.072437 0.156 Uiso 0.633(6) 1 calc R U P A 1
H53B H -0.034722 0.812913 0.157586 0.156 Uiso 0.633(6) 1 calc R U P A 1
H53C H -0.102396 0.794672 0.070555 0.156 Uiso 0.633(6) 1 calc R U P A 1
C54 C -0.0674(3) 0.6716(4) 0.1579(4) 0.096(2) Uani 0.633(6) 1 d D U P A 1
H54A H -0.120760 0.680076 0.127784 0.145 Uiso 0.633(6) 1 calc R U P A 1
H54B H -0.050691 0.689673 0.215230 0.145 Uiso 0.633(6) 1 calc R U P A 1
H54C H -0.057327 0.620085 0.159176 0.145 Uiso 0.633(6) 1 calc R U P A 1
C45B C 0.2090(10) 0.6837(11) 0.2471(14) 0.032(2) Uani 0.367(6) 1 d D U P A 2
C46B C 0.1571(9) 0.6300(9) 0.2120(9) 0.037(2) Uani 0.367(6) 1 d D U P A 2
H46B H 0.171849 0.581236 0.223375 0.044 Uiso 0.367(6) 1 calc R U P A 2
C47B C 0.0845(8) 0.6460(7) 0.1610(7) 0.041(2) Uani 0.367(6) 1 d D U P A 2
H47B H 0.051004 0.607503 0.136872 0.049 Uiso 0.367(6) 1 calc R U P A 2
C48B C 0.0581(6) 0.7151(6) 0.1433(7) 0.040(2) Uani 0.367(6) 1 d D U P A 2
C49B C 0.1104(9) 0.7691(9) 0.1785(12) 0.035(2) Uani 0.367(6) 1 d D U P A 2
H49B H 0.095050 0.817748 0.168654 0.042 Uiso 0.367(6) 1 calc R U P A 2
C50B C 0.1841(10) 0.7537(12) 0.2275(14) 0.032(3) Uani 0.367(6) 1 d D U P A 2
H50B H 0.218542 0.791971 0.248134 0.039 Uiso 0.367(6) 1 calc R U P A 2
C51B C -0.0246(6) 0.7308(5) 0.0900(6) 0.046(2) Uani 0.367(6) 1 d D U P A 2
C52B C -0.0675(4) 0.6603(5) 0.0602(7) 0.068(3) Uani 0.367(6) 1 d D U P A 2
H52D H -0.119189 0.670887 0.023141 0.102 Uiso 0.367(6) 1 calc R U P A 2
H52E H -0.066030 0.633048 0.108710 0.102 Uiso 0.367(6) 1 calc R U P A 2
H52F H -0.044737 0.632005 0.029843 0.102 Uiso 0.367(6) 1 calc R U P A 2
C53B C -0.0577(5) 0.7694(6) 0.1435(7) 0.065(3) Uani 0.367(6) 1 d D U P A 2
H53D H -0.030364 0.813967 0.165259 0.098 Uiso 0.367(6) 1 calc R U P A 2
H53E H -0.053997 0.738466 0.190302 0.098 Uiso 0.367(6) 1 calc R U P A 2
H53F H -0.109919 0.780422 0.109411 0.098 Uiso 0.367(6) 1 calc R U P A 2
C54B C -0.0303(4) 0.7761(5) 0.0183(5) 0.065(2) Uani 0.367(6) 1 d D U P A 2
H54D H -0.008291 0.750897 -0.015079 0.097 Uiso 0.367(6) 1 calc R U P A 2
H54E H -0.003834 0.821312 0.038965 0.097 Uiso 0.367(6) 1 calc R U P A 2
H54F H -0.082662 0.786204 -0.016555 0.097 Uiso 0.367(6) 1 calc R U P A 2
N5 N 0.2417(3) 0.3171(3) 0.5173(5) 0.105(3) Uani 0.666(6) 1 d . . P B 1
C55 C 0.2647(5) 0.3678(6) 0.5546(6) 0.069(2) Uani 0.666(6) 1 d . . P B 1
C56 C 0.2953(3) 0.4343(3) 0.5967(4) 0.0617(15) Uani 0.666(6) 1 d . . P B 1
H56A H 0.349499 0.430514 0.624055 0.093 Uiso 0.666(6) 1 calc R U P B 1
H56B H 0.275721 0.444182 0.638740 0.093 Uiso 0.666(6) 1 calc R U P B 1
H56C H 0.281535 0.473402 0.555737 0.093 Uiso 0.666(6) 1 calc R U P B 1
O1 O 0.2126(4) 0.4280(4) 0.5935(5) 0.085(2) Uani 0.334(6) 1 d D U P B 2
C57 C 0.2244(8) 0.4853(7) 0.6452(9) 0.108(3) Uani 0.334(6) 1 d D U P B 2
H57A H 0.245678 0.524253 0.623453 0.130 Uiso 0.334(6) 1 calc R U P B 2
H57B H 0.262531 0.471586 0.700677 0.130 Uiso 0.334(6) 1 calc R U P B 2
C58 C 0.1653(10) 0.5127(12) 0.6567(14) 0.108(4) Uani 0.334(6) 1 d D U P B 2
H58A H 0.134752 0.541360 0.607784 0.162 Uiso 0.334(6) 1 calc R U P B 2
H58B H 0.183078 0.543137 0.706662 0.162 Uiso 0.334(6) 1 calc R U P B 2
H58C H 0.135513 0.473394 0.663881 0.162 Uiso 0.334(6) 1 calc R U P B 2
C59 C 0.2759(8) 0.4072(10) 0.5835(12) 0.090(5) Uani 0.334(6) 1 d D U P B 2
H59A H 0.314588 0.392651 0.638402 0.107 Uiso 0.334(6) 1 calc R U P B 2
H59B H 0.295260 0.448338 0.562800 0.107 Uiso 0.334(6) 1 calc R U P B 2
C60 C 0.2613(12) 0.3500(11) 0.5271(12) 0.082(7) Uani 0.334(6) 1 d D U P B 2
H60A H 0.221162 0.363355 0.473674 0.122 Uiso 0.334(6) 1 calc R U P B 2
H60B H 0.246356 0.307835 0.549925 0.122 Uiso 0.334(6) 1 calc R U P B 2
H60C H 0.306040 0.338754 0.518354 0.122 Uiso 0.334(6) 1 calc R U P B 2
O2 O 0.1117(6) 0.5044(6) 0.5084(5) 0.078(2) Uani 0.317(5) 1 d D U P C 1
C61 C 0.1046(8) 0.4661(7) 0.5702(8) 0.095(3) Uani 0.317(5) 1 d D U P C 1
H61A H 0.128882 0.418919 0.574687 0.113 Uiso 0.317(5) 1 calc R U P C 1
H61B H 0.051313 0.457590 0.555830 0.113 Uiso 0.317(5) 1 calc R U P C 1
C62 C 0.1355(11) 0.5005(11) 0.6455(11) 0.094(4) Uani 0.317(5) 1 d D U P C 1
H62A H 0.103436 0.540287 0.646333 0.142 Uiso 0.317(5) 1 calc R U P C 1
H62B H 0.184422 0.519089 0.653798 0.142 Uiso 0.317(5) 1 calc R U P C 1
H62C H 0.140831 0.466686 0.690456 0.142 Uiso 0.317(5) 1 calc R U P C 1
C63 C 0.0816(8) 0.4738(7) 0.4291(7) 0.088(2) Uani 0.317(5) 1 d D U P C 1
H63A H 0.107267 0.427750 0.431307 0.105 Uiso 0.317(5) 1 calc R U P C 1
H63B H 0.028758 0.462683 0.414837 0.105 Uiso 0.317(5) 1 calc R U P C 1
C64 C 0.0855(12) 0.5140(11) 0.3667(10) 0.086(4) Uani 0.317(5) 1 d D U P C 1
H64A H 0.058182 0.558845 0.361725 0.129 Uiso 0.317(5) 1 calc R U P C 1
H64B H 0.063624 0.487439 0.313901 0.129 Uiso 0.317(5) 1 calc R U P C 1
H64C H 0.137537 0.524784 0.379259 0.129 Uiso 0.317(5) 1 calc R U P C 1
O3 O 0.0851(18) 0.5337(19) 0.575(2) 0.095(3) Uani 0.086(4) 1 d D U P D 3
C66 C 0.144(3) 0.533(2) 0.649(3) 0.095(4) Uani 0.086(4) 1 d D U P D 3
H66A H 0.133539 0.566583 0.686829 0.114 Uiso 0.086(4) 1 calc R U P D 3
H66B H 0.187165 0.551297 0.641117 0.114 Uiso 0.086(4) 1 calc R U P D 3
C65 C 0.164(3) 0.467(2) 0.691(3) 0.092(6) Uani 0.086(4) 1 d D U P D 3
H65A H 0.207180 0.474255 0.744148 0.137 Uiso 0.086(4) 1 calc R U P D 3
H65B H 0.122542 0.448506 0.702221 0.137 Uiso 0.086(4) 1 calc R U P D 3
H65C H 0.176413 0.433149 0.656299 0.137 Uiso 0.086(4) 1 calc R U P D 3
C67 C 0.090(3) 0.558(2) 0.505(2) 0.088(3) Uani 0.086(4) 1 d D U P D 3
H67A H 0.142758 0.568582 0.519278 0.106 Uiso 0.086(4) 1 calc R U P D 3
H67B H 0.063265 0.604463 0.490827 0.106 Uiso 0.086(4) 1 calc R U P D 3
C68 C 0.065(3) 0.519(3) 0.432(2) 0.081(5) Uani 0.086(4) 1 d D U P D 3
H68A H 0.023321 0.488141 0.428969 0.121 Uiso 0.086(4) 1 calc R U P D 3
H68B H 0.105095 0.488371 0.431087 0.121 Uiso 0.086(4) 1 calc R U P D 3
H68C H 0.048042 0.551042 0.383682 0.121 Uiso 0.086(4) 1 calc R U P D 3
O4 O 0.0397(5) 0.5668(4) 0.3929(6) 0.082(2) Uani 0.360(5) 1 d D U P E 4
C69 C -0.0017(7) 0.6267(5) 0.3562(8) 0.091(3) Uani 0.360(5) 1 d D U P E 4
H69A H -0.041779 0.612821 0.302034 0.110 Uiso 0.360(5) 1 calc R U P E 4
H69B H 0.030476 0.661833 0.344580 0.110 Uiso 0.360(5) 1 calc R U P E 4
C70 C -0.0334(8) 0.6595(7) 0.4063(10) 0.122(5) Uani 0.360(5) 1 d D U P E 4
H70A H -0.061316 0.702077 0.377581 0.184 Uiso 0.360(5) 1 calc R U P E 4
H70B H 0.006048 0.673719 0.459893 0.184 Uiso 0.360(5) 1 calc R U P E 4
H70C H -0.066836 0.625662 0.416182 0.184 Uiso 0.360(5) 1 calc R U P E 4
C71 C 0.0718(9) 0.5313(7) 0.3493(10) 0.078(3) Uani 0.360(5) 1 d D U P E 4
H71A H 0.110806 0.561906 0.344578 0.094 Uiso 0.360(5) 1 calc R U P E 4
H71B H 0.034048 0.521955 0.292092 0.094 Uiso 0.360(5) 1 calc R U P E 4
C72 C 0.1029(5) 0.4669(5) 0.3860(7) 0.066(2) Uani 0.360(5) 1 d D U P E 4
H72A H 0.065660 0.438086 0.395506 0.100 Uiso 0.360(5) 1 calc R U P E 4
H72B H 0.144860 0.476205 0.439502 0.100 Uiso 0.360(5) 1 calc R U P E 4
H72C H 0.120397 0.440897 0.348868 0.100 Uiso 0.360(5) 1 calc R U P E 4
O5 O 0.0661(9) 0.5519(8) 0.4706(10) 0.090(3) Uani 0.182(5) 1 d D U P F 5
C73 C 0.109(2) 0.5055(17) 0.5301(13) 0.088(3) Uani 0.182(5) 1 d D U P F 5
H73A H 0.158192 0.501518 0.527633 0.106 Uiso 0.182(5) 1 calc R U P F 5
H73B H 0.085830 0.457415 0.519079 0.106 Uiso 0.182(5) 1 calc R U P F 5
C74 C 0.1187(16) 0.5286(16) 0.6107(14) 0.090(4) Uani 0.182(5) 1 d D U P F 5
H74A H 0.087552 0.499537 0.630158 0.134 Uiso 0.182(5) 1 calc R U P F 5
H74B H 0.104377 0.579068 0.608340 0.134 Uiso 0.182(5) 1 calc R U P F 5
H74C H 0.170868 0.523063 0.649372 0.134 Uiso 0.182(5) 1 calc R U P F 5
C75 C 0.0290(18) 0.5465(14) 0.3889(12) 0.090(3) Uani 0.182(5) 1 d D U P F 5
H75A H -0.022986 0.534813 0.378261 0.109 Uiso 0.182(5) 1 calc R U P F 5
H75B H 0.049163 0.504426 0.370619 0.109 Uiso 0.182(5) 1 calc R U P F 5
C76 C 0.0268(16) 0.6024(15) 0.3367(15) 0.106(5) Uani 0.182(5) 1 d D U P F 5
H76A H -0.023794 0.621418 0.310488 0.160 Uiso 0.182(5) 1 calc R U P F 5
H76B H 0.042098 0.585334 0.293188 0.160 Uiso 0.182(5) 1 calc R U P F 5
H76C H 0.060631 0.640410 0.369126 0.160 Uiso 0.182(5) 1 calc R U P F 5


_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 N3 2.1091(16) . ?
Fe1 N4 2.1329(16) . ?
Fe1 N2 2.1678(16) . ?
Fe1 N1 2.1678(16) . ?
Fe1 Cl1 2.3576(5) . ?
P1 N3 1.6044(16) . ?
P1 C17 1.799(2) . ?
P1 C11 1.8073(19) . ?
P1 C1 1.820(2) . ?
P2 N4 1.6094(16) . ?
P2 C29 1.803(2) . ?
P2 C23 1.806(2) . ?
P2 C10 1.814(2) . ?
P3 F1 1.5886(13) . ?
P3 F3 1.5949(14) . ?
P3 F2 1.5964(15) . ?
P3 F5 1.6016(13) . ?
P3 F6 1.6032(13) . ?
P3 F4 1.6033(14) . ?
N1 C1 1.337(2) . ?
N1 C5 1.343(3) . ?
N2 C6 1.342(3) . ?
N2 C10 1.343(2) . ?
N3 C35 1.425(3) . ?
N4 C45 1.412(11) . ?
N4 C45B 1.505(17) . ?
C1 C2 1.389(3) . ?
C2 C3 1.386(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.481(3) . ?
C6 C7 1.395(3) . ?
C7 C8 1.381(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(3) . ?
C9 H9 0.9500 . ?
C11 C16 1.388(3) . ?
C11 C12 1.401(3) . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.388(3) . ?
C17 C18 1.391(3) . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.389(3) . ?
C23 C24 1.396(3) . ?
C24 C25 1.390(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.371(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.395(3) . ?
C29 C30 1.397(3) . ?
C30 C31 1.391(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.379(3) . ?
C35 C36 1.386(3) . ?
C36 C37 1.379(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.377(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(3) . ?
C38 C41 1.535(3) . ?
C39 C40 1.388(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C44 1.525(4) . ?
C41 C42 1.537(4) . ?
C41 C43 1.538(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C50 1.389(8) . ?
C45 C46 1.396(7) . ?
C46 C47 1.387(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.393(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.393(7) . ?
C48 C51 1.529(6) . ?
C49 C50 1.384(7) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C54 1.517(9) . ?
C51 C53 1.552(9) . ?
C51 C52 1.556(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C45B C46B 1.385(12) . ?
C45B C50B 1.388(12) . ?
C46B C47B 1.378(11) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.378(11) . ?
C47B H47B 0.9500 . ?
C48B C49B 1.392(11) . ?
C48B C51B 1.542(10) . ?
C49B C50B 1.386(12) . ?
C49B H49B 0.9500 . ?
C50B H50B 0.9500 . ?
C51B C54B 1.479(11) . ?
C51B C53B 1.524(11) . ?
C51B C52B 1.536(11) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
N5 C55 1.134(12) . ?
C55 C56 1.443(12) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O1 C57 1.357(11) . ?
O1 C59 1.388(13) . ?
C57 C58 1.363(14) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.402(15) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O2 C61 1.350(13) . ?
O2 C63 1.391(12) . ?
C61 C62 1.367(14) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.354(14) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O3 C66 1.347(17) . ?
O3 C67 1.350(16) . ?
C66 C65 1.392(18) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C67 C68 1.376(17) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
O4 C71 1.349(13) . ?
O4 C69 1.379(11) . ?
C69 C70 1.409(13) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.381(13) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
O5 C75 1.319(15) . ?
O5 C73 1.354(16) . ?
C73 C74 1.412(16) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.377(16) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N4 118.77(6) . . ?
N3 Fe1 N2 145.09(6) . . ?
N4 Fe1 N2 80.74(6) . . ?
N3 Fe1 N1 79.65(6) . . ?
N4 Fe1 N1 149.87(6) . . ?
N2 Fe1 N1 72.31(6) . . ?
N3 Fe1 Cl1 101.53(5) . . ?
N4 Fe1 Cl1 101.82(5) . . ?
N2 Fe1 Cl1 102.08(4) . . ?
N1 Fe1 Cl1 96.87(4) . . ?
N3 P1 C17 115.03(9) . . ?
N3 P1 C11 115.90(9) . . ?
C17 P1 C11 108.11(9) . . ?
N3 P1 C1 103.25(9) . . ?
C17 P1 C1 106.31(9) . . ?
C11 P1 C1 107.46(9) . . ?
N4 P2 C29 118.85(9) . . ?
N4 P2 C23 113.66(9) . . ?
C29 P2 C23 108.26(9) . . ?
N4 P2 C10 104.21(9) . . ?
C29 P2 C10 104.59(9) . . ?
C23 P2 C10 106.01(9) . . ?
F1 P3 F3 179.40(9) . . ?
F1 P3 F2 90.09(8) . . ?
F3 P3 F2 89.89(9) . . ?
F1 P3 F5 90.26(7) . . ?
F3 P3 F5 90.34(8) . . ?
F2 P3 F5 90.19(7) . . ?
F1 P3 F6 89.91(8) . . ?
F3 P3 F6 89.50(8) . . ?
F2 P3 F6 90.52(8) . . ?
F5 P3 F6 179.27(9) . . ?
F1 P3 F4 89.94(8) . . ?
F3 P3 F4 90.08(9) . . ?
F2 P3 F4 179.35(8) . . ?
F5 P3 F4 89.17(8) . . ?
F6 P3 F4 90.13(8) . . ?
C1 N1 C5 119.41(17) . . ?
C1 N1 Fe1 120.52(13) . . ?
C5 N1 Fe1 119.73(12) . . ?
C6 N2 C10 118.96(17) . . ?
C6 N2 Fe1 120.02(13) . . ?
C10 N2 Fe1 120.99(13) . . ?
C35 N3 P1 119.11(13) . . ?
C35 N3 Fe1 124.26(12) . . ?
P1 N3 Fe1 116.63(9) . . ?
C45 N4 P2 116.6(5) . . ?
C45B N4 P2 123.2(9) . . ?
C45 N4 Fe1 121.6(5) . . ?
C45B N4 Fe1 117.4(8) . . ?
P2 N4 Fe1 115.91(9) . . ?
N1 C1 C2 122.44(19) . . ?
N1 C1 P1 113.02(14) . . ?
C2 C1 P1 124.50(15) . . ?
C3 C2 C1 118.04(18) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 119.98(18) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 118.38(19) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 121.74(17) . . ?
N1 C5 C6 113.64(16) . . ?
C4 C5 C6 124.60(18) . . ?
N2 C6 C7 121.95(18) . . ?
N2 C6 C5 113.56(16) . . ?
C7 C6 C5 124.49(18) . . ?
C8 C7 C6 118.61(19) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C7 C8 C9 119.82(19) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 118.07(18) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
N2 C10 C9 122.58(18) . . ?
N2 C10 P2 113.35(14) . . ?
C9 C10 P2 123.99(15) . . ?
C16 C11 C12 119.73(18) . . ?
C16 C11 P1 118.40(15) . . ?
C12 C11 P1 121.85(15) . . ?
C13 C12 C11 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.6(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 119.9(2) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 119.9(2) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C22 C17 C18 119.54(19) . . ?
C22 C17 P1 122.70(16) . . ?
C18 C17 P1 117.75(15) . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 119.8(2) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C28 C23 C24 120.0(2) . . ?
C28 C23 P2 118.07(16) . . ?
C24 C23 P2 121.42(16) . . ?
C25 C24 C23 119.6(2) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 121.0(2) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.1(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 119.4(2) . . ?
C23 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C34 C29 C30 119.80(19) . . ?
C34 C29 P2 121.81(16) . . ?
C30 C29 P2 118.35(15) . . ?
C31 C30 C29 119.7(2) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C30 120.2(2) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.3(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C34 120.0(2) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C29 120.0(2) . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C40 C35 C36 117.2(2) . . ?
C40 C35 N3 118.75(18) . . ?
C36 C35 N3 124.08(19) . . ?
C37 C36 C35 121.1(2) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 C36 122.4(2) . . ?
C38 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
C37 C38 C39 116.2(2) . . ?
C37 C38 C41 120.4(2) . . ?
C39 C38 C41 123.2(2) . . ?
C38 C39 C40 122.1(2) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C35 C40 C39 121.0(2) . . ?
C35 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C44 C41 C38 108.4(2) . . ?
C44 C41 C42 108.6(2) . . ?
C38 C41 C42 110.6(2) . . ?
C44 C41 C43 108.6(2) . . ?
C38 C41 C43 111.1(2) . . ?
C42 C41 C43 109.5(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 117.5(8) . . ?
C50 C45 N4 126.0(8) . . ?
C46 C45 N4 116.5(8) . . ?
C47 C46 C45 120.8(7) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 122.2(6) . . ?
C46 C47 H47 118.9 . . ?
C48 C47 H47 118.9 . . ?
C47 C48 C49 116.1(5) . . ?
C47 C48 C51 121.7(5) . . ?
C49 C48 C51 122.2(6) . . ?
C50 C49 C48 122.3(7) . . ?
C50 C49 H49 118.8 . . ?
C48 C49 H49 118.8 . . ?
C49 C50 C45 121.0(8) . . ?
C49 C50 H50 119.5 . . ?
C45 C50 H50 119.5 . . ?
C54 C51 C48 109.9(5) . . ?
C54 C51 C53 109.8(6) . . ?
C48 C51 C53 111.1(5) . . ?
C54 C51 C52 110.5(5) . . ?
C48 C51 C52 109.4(5) . . ?
C53 C51 C52 106.2(6) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C46B C45B C50B 116.6(13) . . ?
C46B C45B N4 125.1(14) . . ?
C50B C45B N4 118.2(13) . . ?
C47B C46B C45B 121.1(12) . . ?
C47B C46B H46B 119.5 . . ?
C45B C46B H46B 119.5 . . ?
C46B C47B C48B 123.1(10) . . ?
C46B C47B H47B 118.4 . . ?
C48B C47B H47B 118.4 . . ?
C47B C48B C49B 115.7(10) . . ?
C47B C48B C51B 121.6(9) . . ?
C49B C48B C51B 122.8(10) . . ?
C50B C49B C48B 121.7(13) . . ?
C50B C49B H49B 119.1 . . ?
C48B C49B H49B 119.1 . . ?
C49B C50B C45B 121.7(14) . . ?
C49B C50B H50B 119.2 . . ?
C45B C50B H50B 119.2 . . ?
C54B C51B C53B 110.5(8) . . ?
C54B C51B C52B 111.2(9) . . ?
C53B C51B C52B 107.3(8) . . ?
C54B C51B C48B 108.5(7) . . ?
C53B C51B C48B 109.3(8) . . ?
C52B C51B C48B 110.1(7) . . ?
C51B C52B H52D 109.5 . . ?
C51B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C51B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C51B C53B H53D 109.5 . . ?
C51B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C51B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C51B C54B H54D 109.5 . . ?
C51B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C51B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
N5 C55 C56 175.4(11) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C57 O1 C59 112.7(10) . . ?
O1 C57 C58 118.0(13) . . ?
O1 C57 H57A 107.8 . . ?
C58 C57 H57A 107.8 . . ?
O1 C57 H57B 107.8 . . ?
C58 C57 H57B 107.8 . . ?
H57A C57 H57B 107.1 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O1 C59 C60 111.4(13) . . ?
O1 C59 H59A 109.3 . . ?
C60 C59 H59A 109.3 . . ?
O1 C59 H59B 109.3 . . ?
C60 C59 H59B 109.3 . . ?
H59A C59 H59B 108.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 O2 C63 116.2(11) . . ?
O2 C61 C62 112.0(13) . . ?
O2 C61 H61A 109.2 . . ?
C62 C61 H61A 109.2 . . ?
O2 C61 H61B 109.2 . . ?
C62 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 O2 115.9(13) . . ?
C64 C63 H63A 108.3 . . ?
O2 C63 H63A 108.3 . . ?
C64 C63 H63B 108.3 . . ?
O2 C63 H63B 108.3 . . ?
H63A C63 H63B 107.4 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 O3 C67 122(3) . . ?
O3 C66 C65 118(3) . . ?
O3 C66 H66A 107.8 . . ?
C65 C66 H66A 107.8 . . ?
O3 C66 H66B 107.8 . . ?
C65 C66 H66B 107.8 . . ?
H66A C66 H66B 107.1 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O3 C67 C68 122(3) . . ?
O3 C67 H67A 106.8 . . ?
C68 C67 H67A 106.8 . . ?
O3 C67 H67B 106.8 . . ?
C68 C67 H67B 106.8 . . ?
H67A C67 H67B 106.7 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C71 O4 C69 117.4(10) . . ?
O4 C69 C70 113.0(11) . . ?
O4 C69 H69A 109.0 . . ?
C70 C69 H69A 109.0 . . ?
O4 C69 H69B 109.0 . . ?
C70 C69 H69B 109.0 . . ?
H69A C69 H69B 107.8 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O4 C71 C72 112.8(11) . . ?
O4 C71 H71A 109.0 . . ?
C72 C71 H71A 109.0 . . ?
O4 C71 H71B 109.0 . . ?
C72 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C75 O5 C73 133(2) . . ?
O5 C73 C74 111(2) . . ?
O5 C73 H73A 109.4 . . ?
C74 C73 H73A 109.4 . . ?
O5 C73 H73B 109.4 . . ?
C74 C73 H73B 109.4 . . ?
H73A C73 H73B 108.0 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O5 C75 C76 121(2) . . ?
O5 C75 H75A 107.0 . . ?
C76 C75 H75A 107.0 . . ?
O5 C75 H75B 107.1 . . ?
C76 C75 H75B 107.1 . . ?
H75A C75 H75B 106.8 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?

_refine_diff_density_max         0.694
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_gr5174
_database_code_depnum_ccdc_archive 'CCDC 2070172'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2021-03-13 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C48 H34 Cl F6 Fe N4 P2, F6 P, 1.155(C4 H10 O), 0.734(C2 H3 N)'
_chemical_formula_sum            'C54.09 H47.75 Cl F12 Fe N4.73 O1.16 P3'
_chemical_formula_weight         1194.74

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   18.0420(2)
_cell_length_b                   18.7721(2)
_cell_length_c                   17.1927(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.1160(10)
_cell_angle_gamma                90
_cell_volume                     5394.50(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    26681
_cell_measurement_theta_min      3.5260
_cell_measurement_theta_max      69.0820

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_F_000             2442.6
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    4.295
_shelx_estimated_absorpt_T_min   0.605
_shelx_estimated_absorpt_T_max   0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63688
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Cu-target micro-focus rotating anode'
_diffrn_source_type              
'Micromax-007HF (Cu) micro-focus rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       
'Rigaku AFC10K Saturn 944+ CCD-based X-ray diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81879
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.643
_diffrn_reflns_theta_max         69.327
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10032
_reflns_number_gt                9083
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1005 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
A CF3 group was refined as disordered by rotation. The two disordered 
moieties were restrained to have similar geometries as another not 
disordered CF3 group. Uij components of ADPs for disordered atoms closer 
to each other than 2.0 Angstrom were restrained to be similar. Subject to 
these conditions the occupancy ratio refined to 0.464(11) to 0.536(11). 

A solvent occupied pocket was refined as consisting of disordered 
acetonitrile and diethyl ether molecules. The two acetonitrile moieties 
were to have similar geometries, and the C-C bond of the pivot moiety 
was restrained to a length of 1.51(2) Angstrom. All diethyl ether 
moieties were restrained to have similar geometries. Uij components 
of ADPs for disordered atoms closer to each other than 2.0 Angstrom 
were restrained to be similar. Occupancies were in part constrained to 
unity where two moieties overlapped, but no attempts were made to match 
all occupancies. Subject to these conditions the occupancy 
rates of the acetonitrile molecules refined to 0.573(3) and 0.161(6). 
Those of the diethyl ether moieties to 0.728(2) (O1), 0.272(2) (O2)
and 0.155(2) (O3).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0681P)²+3.3905P] 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         10032
_refine_ls_number_parameters     851
_refine_ls_number_restraints     427
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1242
_refine_ls_wR_factor_gt          0.1184
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.059
_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 0.31867(2) 0.55948(2) 0.31538(2) 0.02830(11) Uani 1 1 d . . . . .
Cl2 Cl 0.26892(3) 0.48466(3) 0.39415(3) 0.03432(14) Uani 1 1 d . . . . .
P1 P 0.32372(3) 0.43084(3) 0.20022(3) 0.02834(14) Uani 1 1 d . . . . .
P2 P 0.30315(3) 0.70672(4) 0.40032(4) 0.03040(15) Uani 1 1 d . . . . .
P3 P 0.48486(4) 0.65637(4) 0.21078(4) 0.03647(16) Uani 1 1 d . . . . .
F4 F -0.11623(9) 0.63354(11) 0.12555(13) 0.0638(5) Uani 1 1 d D . . . .
F5 F -0.10208(9) 0.74524(11) 0.10606(13) 0.0650(5) Uani 1 1 d D . . . .
F6 F -0.07994(10) 0.66680(11) 0.02642(11) 0.0651(5) Uani 1 1 d D . . . .
F7 F 0.53651(10) 0.67292(10) 0.30696(9) 0.0513(4) Uani 1 1 d . . . . .
F8 F 0.50376(9) 0.57350(9) 0.22684(10) 0.0453(4) Uani 1 1 d . . . . .
F9 F 0.43250(12) 0.64058(9) 0.11419(10) 0.0577(5) Uani 1 1 d . . . . .
F10 F 0.46598(11) 0.73981(9) 0.19455(10) 0.0522(4) Uani 1 1 d . . . . .
F11 F 0.40681(9) 0.64791(10) 0.23265(11) 0.0516(4) Uani 1 1 d . . . . .
F12 F 0.56220(12) 0.66618(11) 0.18857(13) 0.0645(5) Uani 1 1 d . . . . .
N1 N 0.42522(11) 0.49959(11) 0.33093(11) 0.0276(4) Uani 1 1 d . . . . .
N2 N 0.41673(11) 0.61373(11) 0.40896(11) 0.0283(4) Uani 1 1 d . . . . .
N3 N 0.28149(11) 0.50651(11) 0.19794(12) 0.0295(4) Uani 1 1 d . . . . .
N4 N 0.26042(11) 0.65697(11) 0.31974(12) 0.0306(4) Uani 1 1 d . . . . .
C1 C 0.42178(13) 0.44270(13) 0.28362(14) 0.0283(5) Uani 1 1 d . . . . .
C2 C 0.48770(14) 0.39974(14) 0.29562(15) 0.0325(5) Uani 1 1 d . . . . .
H2 H 0.483795 0.359009 0.261503 0.039 Uiso 1 1 calc R U . . .
C3 C 0.55999(14) 0.41827(15) 0.35945(15) 0.0339(5) Uani 1 1 d . . . . .
H3 H 0.606239 0.389779 0.369742 0.041 Uiso 1 1 calc R U . . .
C4 C 0.56412(13) 0.47813(14) 0.40760(14) 0.0319(5) Uani 1 1 d . . . . .
H4 H 0.613113 0.491675 0.450729 0.038 Uiso 1 1 calc R U . . .
C5 C 0.49512(13) 0.51816(13) 0.39167(13) 0.0280(5) Uani 1 1 d . . . . .
C6 C 0.49050(13) 0.58431(14) 0.43613(13) 0.0285(5) Uani 1 1 d . . . . .
C7 C 0.55486(14) 0.61608(14) 0.49973(14) 0.0321(5) Uani 1 1 d . . . . .
H7 H 0.606207 0.594395 0.519316 0.038 Uiso 1 1 calc R U . . .
C8 C 0.54284(14) 0.67938(15) 0.53371(14) 0.0342(5) Uani 1 1 d . . . . .
H8 H 0.586143 0.701757 0.576971 0.041 Uiso 1 1 calc R U . . .
C9 C 0.46729(14) 0.71066(15) 0.50474(14) 0.0338(5) Uani 1 1 d . . . . .
H9 H 0.458068 0.754636 0.526924 0.041 Uiso 1 1 calc R U . . .
C10 C 0.40601(14) 0.67522(14) 0.44229(14) 0.0312(5) Uani 1 1 d . . . . .
C11 C 0.27564(14) 0.35603(14) 0.22649(14) 0.0316(5) Uani 1 1 d . . . . .
C12 C 0.30971(15) 0.28805(15) 0.23724(15) 0.0378(6) Uani 1 1 d . . . . .
H12 H 0.359893 0.281012 0.232280 0.045 Uiso 1 1 calc R U . . .
C13 C 0.27000(16) 0.23088(16) 0.25518(17) 0.0427(6) Uani 1 1 d . . . . .
H13 H 0.293037 0.184637 0.262645 0.051 Uiso 1 1 calc R U . . .
C14 C 0.19675(17) 0.24128(17) 0.26221(18) 0.0486(7) Uani 1 1 d . . . . .
H14 H 0.169408 0.201964 0.273840 0.058 Uiso 1 1 calc R U . . .
C15 C 0.16309(16) 0.30872(17) 0.25237(18) 0.0447(7) Uani 1 1 d . . . . .
H15 H 0.113038 0.315581 0.257675 0.054 Uiso 1 1 calc R U . . .
C16 C 0.20258(14) 0.36614(15) 0.23476(15) 0.0366(6) Uani 1 1 d . . . . .
H16 H 0.179717 0.412410 0.228340 0.044 Uiso 1 1 calc R U . . .
C17 C 0.34208(14) 0.40718(14) 0.10780(14) 0.0321(5) Uani 1 1 d . . . . .
C18 C 0.39882(17) 0.44598(15) 0.08830(16) 0.0411(6) Uani 1 1 d . . . . .
H18 H 0.425945 0.484860 0.122592 0.049 Uiso 1 1 calc R U . . .
C19 C 0.41520(18) 0.42719(18) 0.01832(17) 0.0471(7) Uani 1 1 d . . . . .
H19 H 0.454579 0.452805 0.005500 0.056 Uiso 1 1 calc R U . . .
C20 C 0.37504(17) 0.37186(17) -0.03271(16) 0.0436(6) Uani 1 1 d . . . . .
H20 H 0.386893 0.359442 -0.080343 0.052 Uiso 1 1 calc R U . . .
C21 C 0.31767(16) 0.33448(16) -0.01481(17) 0.0420(6) Uani 1 1 d . . . . .
H21 H 0.289392 0.296834 -0.050638 0.050 Uiso 1 1 calc R U . . .
C22 C 0.30112(15) 0.35176(15) 0.05561(15) 0.0361(6) Uani 1 1 d . . . . .
H22 H 0.261824 0.325709 0.068084 0.043 Uiso 1 1 calc R U . . .
C23 C 0.26473(14) 0.69338(15) 0.48214(15) 0.0350(5) Uani 1 1 d . . . . .
C24 C 0.29428(15) 0.73194(15) 0.55702(15) 0.0361(6) Uani 1 1 d . . . . .
H24 H 0.329742 0.770773 0.562849 0.043 Uiso 1 1 calc R U . . .
C25 C 0.27149(17) 0.71313(16) 0.62296(16) 0.0415(6) Uani 1 1 d . . . . .
H25 H 0.291865 0.738887 0.674254 0.050 Uiso 1 1 calc R U . . .
C26 C 0.21913(18) 0.65693(17) 0.61421(18) 0.0465(7) Uani 1 1 d . . . . .
H26 H 0.203982 0.644165 0.659626 0.056 Uiso 1 1 calc R U . . .
C27 C 0.18891(18) 0.61945(18) 0.53980(19) 0.0492(7) Uani 1 1 d . . . . .
H27 H 0.152208 0.581592 0.533766 0.059 Uiso 1 1 calc R U . . .
C28 C 0.21201(16) 0.63693(16) 0.47365(17) 0.0417(6) Uani 1 1 d . . . . .
H28 H 0.191947 0.610510 0.422824 0.050 Uiso 1 1 calc R U . . .
C29 C 0.31182(14) 0.80045(15) 0.38481(14) 0.0348(5) Uani 1 1 d . . . . .
C30 C 0.36314(16) 0.82275(15) 0.34527(16) 0.0387(6) Uani 1 1 d . . . . .
H30 H 0.393715 0.788734 0.329242 0.046 Uiso 1 1 calc R U . . .
C31 C 0.36911(19) 0.89425(17) 0.32970(18) 0.0502(7) Uani 1 1 d . . . . .
H31 H 0.403386 0.909220 0.302305 0.060 Uiso 1 1 calc R U . . .
C32 C 0.3252(2) 0.94459(18) 0.3539(2) 0.0570(8) Uani 1 1 d . . . . .
H32 H 0.329428 0.993707 0.342877 0.068 Uiso 1 1 calc R U . . .
C33 C 0.2754(2) 0.92266(18) 0.3941(2) 0.0536(8) Uani 1 1 d . . . . .
H33 H 0.246141 0.956975 0.411458 0.064 Uiso 1 1 calc R U . . .
C34 C 0.26814(17) 0.85116(16) 0.40893(17) 0.0421(6) Uani 1 1 d . . . . .
H34 H 0.233232 0.836490 0.435699 0.051 Uiso 1 1 calc R U . . .
C35 C 0.21968(13) 0.53134(14) 0.12388(14) 0.0288(5) Uani 1 1 d . . . . .
C36 C 0.21309(13) 0.60470(14) 0.10885(14) 0.0303(5) Uani 1 1 d . . . . .
H36 H 0.250427 0.635997 0.147433 0.036 Uiso 1 1 calc R U . . .
C37 C 0.15317(14) 0.63246(15) 0.03879(15) 0.0333(5) Uani 1 1 d . . . . .
H37 H 0.148817 0.682502 0.029995 0.040 Uiso 1 1 calc R U . . .
C38 C 0.09918(13) 0.58676(15) -0.01887(15) 0.0336(5) Uani 1 1 d . . . . .
C39 C 0.10453(14) 0.51416(15) -0.00501(15) 0.0359(6) Uani 1 1 d . . . . .
H39 H 0.067406 0.483124 -0.044222 0.043 Uiso 1 1 calc R U . . .
C40 C 0.16396(14) 0.48636(15) 0.06602(15) 0.0336(5) Uani 1 1 d . . . . .
H40 H 0.166848 0.436389 0.075448 0.040 Uiso 1 1 calc R U . . .
C41 C 0.03730(15) 0.61677(16) -0.09681(16) 0.0398(6) Uani 0.464(11) 1 d D U P A
1
F1 F -0.0070(5) 0.5649(4) -0.1505(4) 0.0600(19) Uani 0.464(11) 1 d D U P A 1
F2 F -0.0192(3) 0.6513(5) -0.0787(3) 0.063(2) Uani 0.464(11) 1 d D U P A 1
F3 F 0.0639(3) 0.6581(4) -0.1390(4) 0.0557(19) Uani 0.464(11) 1 d D U P A 1
C41B C 0.03730(15) 0.61677(16) -0.09681(16) 0.0398(6) Uani 0.536(11) 1 d D U P
A 2
F1B F -0.0281(3) 0.5816(4) -0.1258(5) 0.071(2) Uani 0.536(11) 1 d D U P A 2
F2B F 0.0176(4) 0.6862(3) -0.0893(3) 0.0641(19) Uani 0.536(11) 1 d D U P A 2
F3B F 0.0658(3) 0.6218(5) -0.1590(3) 0.0668(17) Uani 0.536(11) 1 d D U P A 2
C42 C 0.17729(13) 0.66581(14) 0.26967(14) 0.0315(5) Uani 1 1 d . . . . .
C43 C 0.14351(14) 0.73154(15) 0.23969(16) 0.0361(6) Uani 1 1 d . . . . .
H43 H 0.175635 0.773219 0.255045 0.043 Uiso 1 1 calc R U . . .
C44 C 0.06271(15) 0.73740(16) 0.18710(17) 0.0416(6) Uani 1 1 d . . . . .
H44 H 0.040191 0.782685 0.166817 0.050 Uiso 1 1 calc R U . . .
C45 C 0.01610(14) 0.67679(16) 0.16501(16) 0.0393(6) Uani 1 1 d . . . . .
C46 C 0.04881(15) 0.61060(16) 0.19514(16) 0.0397(6) Uani 1 1 d . . . . .
H46 H 0.016362 0.569094 0.180257 0.048 Uiso 1 1 calc R U . . .
C47 C 0.12891(14) 0.60525(15) 0.24699(16) 0.0367(6) Uani 1 1 d . . . . .
H47 H 0.151121 0.559876 0.267291 0.044 Uiso 1 1 calc R U . . .
C48 C -0.06974(16) 0.68094(17) 0.1061(2) 0.0515(8) Uani 1 1 d D . . . .
O1 O -0.0206(2) 0.4136(2) 0.4149(2) 0.0691(9) Uani 0.728(2) 1 d D U P B 1
C49 C -0.0104(3) 0.4634(4) 0.3579(4) 0.0679(13) Uani 0.728(2) 1 d D U P B 1
H49A H 0.027031 0.444454 0.333097 0.081 Uiso 0.728(2) 1 calc R U P B 1
H49B H 0.011564 0.508650 0.387025 0.081 Uiso 0.728(2) 1 calc R U P B 1
C50 C -0.0926(3) 0.4758(4) 0.2896(4) 0.0834(17) Uani 0.728(2) 1 d D U P B 1
H50A H -0.127566 0.498766 0.314067 0.125 Uiso 0.728(2) 1 calc R U P B 1
H50B H -0.115846 0.429977 0.264908 0.125 Uiso 0.728(2) 1 calc R U P B 1
H50C H -0.087402 0.506509 0.245863 0.125 Uiso 0.728(2) 1 calc R U P B 1
C51 C 0.0491(4) 0.4025(4) 0.4827(4) 0.0858(17) Uani 0.728(2) 1 d D U P B 1
H51A H 0.068100 0.448616 0.511233 0.103 Uiso 0.728(2) 1 calc R U P B 1
H51B H 0.090359 0.384490 0.462726 0.103 Uiso 0.728(2) 1 calc R U P B 1
C52 C 0.0396(5) 0.3486(5) 0.5475(5) 0.100(3) Uani 0.728(2) 1 d D U P B 1
H52A H 0.021780 0.302490 0.519997 0.149 Uiso 0.728(2) 1 calc R U P B 1
H52B H -0.000097 0.366694 0.568779 0.149 Uiso 0.728(2) 1 calc R U P B 1
H52C H 0.091124 0.342683 0.594229 0.149 Uiso 0.728(2) 1 calc R U P B 1
N5 N 0.2690(4) 0.4577(3) 0.6585(4) 0.0699(14) Uani 0.573(3) 1 d D U P C 1
C53 C 0.2722(5) 0.4126(6) 0.6164(6) 0.0559(19) Uani 0.573(3) 1 d D U P C 1
C54 C 0.2729(8) 0.3553(8) 0.5626(9) 0.055(3) Uani 0.573(3) 1 d D U P C 1
H54A H 0.258728 0.373173 0.505269 0.083 Uiso 0.573(3) 1 calc R U P C 1
H54B H 0.233895 0.319207 0.563352 0.083 Uiso 0.573(3) 1 calc R U P C 1
H54C H 0.326389 0.334087 0.582162 0.083 Uiso 0.573(3) 1 calc R U P C 1
O2 O 0.2147(5) 0.4113(5) 0.6492(6) 0.0614(19) Uani 0.272(2) 1 d D U P B 2
C55 C 0.1949(9) 0.4718(7) 0.6826(8) 0.069(3) Uani 0.272(2) 1 d D U P B 2
H55A H 0.154679 0.499023 0.636599 0.082 Uiso 0.272(2) 1 calc R U P B 2
H55B H 0.243170 0.502028 0.706546 0.082 Uiso 0.272(2) 1 calc R U P B 2
C56 C 0.1622(10) 0.4579(8) 0.7492(9) 0.077(4) Uani 0.272(2) 1 d D U P B 2
H56A H 0.113630 0.428919 0.725923 0.115 Uiso 0.272(2) 1 calc R U P B 2
H56B H 0.149339 0.503312 0.769380 0.115 Uiso 0.272(2) 1 calc R U P B 2
H56C H 0.202208 0.432434 0.796044 0.115 Uiso 0.272(2) 1 calc R U P B 2
C57 C 0.2518(13) 0.4206(12) 0.5949(12) 0.061(3) Uani 0.272(2) 1 d D U P B 2
H57A H 0.306039 0.440218 0.625058 0.074 Uiso 0.272(2) 1 calc R U P B 2
H57B H 0.221341 0.455075 0.550927 0.074 Uiso 0.272(2) 1 calc R U P B 2
C58 C 0.258(2) 0.3473(19) 0.553(3) 0.065(6) Uani 0.272(2) 1 d D U P B 2
H58A H 0.272544 0.356035 0.504183 0.098 Uiso 0.272(2) 1 calc R U P B 2
H58B H 0.206578 0.322596 0.534853 0.098 Uiso 0.272(2) 1 calc R U P B 2
H58C H 0.299397 0.317700 0.593728 0.098 Uiso 0.272(2) 1 calc R U P B 2
O3 O 0.1110(11) 0.3225(10) 0.5517(13) 0.098(4) Uani 0.155(2) 1 d D U P D 3
C59 C 0.1588(11) 0.3799(11) 0.5937(14) 0.062(3) Uani 0.155(2) 1 d D U P D 3
H59A H 0.165609 0.377658 0.653521 0.074 Uiso 0.155(2) 1 calc R U P D 3
H59B H 0.129683 0.424565 0.570251 0.074 Uiso 0.155(2) 1 calc R U P D 3
C60 C 0.2403(14) 0.3841(19) 0.589(2) 0.072(5) Uani 0.155(2) 1 d D U P D 3
H60A H 0.234613 0.390466 0.530645 0.108 Uiso 0.155(2) 1 calc R U P D 3
H60B H 0.269694 0.339999 0.611324 0.108 Uiso 0.155(2) 1 calc R U P D 3
H60C H 0.269644 0.424610 0.622681 0.108 Uiso 0.155(2) 1 calc R U P D 3
C61 C 0.0306(14) 0.335(3) 0.5238(18) 0.091(5) Uani 0.155(2) 1 d D U P D 3
H61A H 0.000711 0.298776 0.481975 0.109 Uiso 0.155(2) 1 calc R U P D 3
H61B H 0.017782 0.382772 0.497494 0.109 Uiso 0.155(2) 1 calc R U P D 3
C62 C 0.0086(15) 0.3309(16) 0.6034(17) 0.079(6) Uani 0.155(2) 1 d D U P D 3
H62A H -0.049448 0.326073 0.586059 0.118 Uiso 0.155(2) 1 calc R U P D 3
H62B H 0.026510 0.374421 0.636671 0.118 Uiso 0.155(2) 1 calc R U P D 3
H62C H 0.035104 0.289553 0.637278 0.118 Uiso 0.155(2) 1 calc R U P D 3
N6 N -0.0574(14) 0.3994(14) 0.3486(17) 0.090(5) Uani 0.161(6) 1 d D U P E 2
C63 C 0.0039(15) 0.4263(17) 0.370(2) 0.079(4) Uani 0.161(6) 1 d D U P E 2
C64 C 0.0673(15) 0.4717(15) 0.394(2) 0.087(6) Uani 0.161(6) 1 d D U P E 2
H64A H 0.055305 0.511999 0.354764 0.130 Uiso 0.161(6) 1 calc R U P E 2
H64B H 0.114690 0.446539 0.393148 0.130 Uiso 0.161(6) 1 calc R U P E 2
H64C H 0.077592 0.489155 0.450591 0.130 Uiso 0.161(6) 1 calc R U P E 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 N3 2.120(2) . ?
Fe1 N4 2.126(2) . ?
Fe1 N2 2.1477(19) . ?
Fe1 N1 2.1549(19) . ?
Fe1 Cl2 2.3511(7) . ?
P1 N3 1.605(2) . ?
P1 C11 1.796(3) . ?
P1 C17 1.797(2) . ?
P1 C1 1.824(2) . ?
P2 N4 1.607(2) . ?
P2 C29 1.795(3) . ?
P2 C23 1.805(3) . ?
P2 C10 1.818(2) . ?
P3 F12 1.5899(18) . ?
P3 F7 1.5935(16) . ?
P3 F8 1.5943(18) . ?
P3 F11 1.5965(17) . ?
P3 F9 1.5989(16) . ?
P3 F10 1.6049(19) . ?
F4 C48 1.348(4) . ?
F5 C48 1.341(3) . ?
F6 C48 1.339(4) . ?
N1 C1 1.330(3) . ?
N1 C5 1.346(3) . ?
N2 C10 1.335(3) . ?
N2 C6 1.352(3) . ?
N3 C35 1.419(3) . ?
N4 C42 1.430(3) . ?
C1 C2 1.387(3) . ?
C2 C3 1.396(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.477(4) . ?
C6 C7 1.394(3) . ?
C7 C8 1.377(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C11 C16 1.391(4) . ?
C11 C12 1.398(4) . ?
C12 C13 1.388(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.391(4) . ?
C17 C18 1.396(4) . ?
C18 C19 1.388(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.378(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.394(4) . ?
C23 C24 1.396(4) . ?
C24 C25 1.389(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.395(4) . ?
C29 C30 1.403(4) . ?
C30 C31 1.381(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.398(4) . ?
C35 C40 1.400(3) . ?
C36 C37 1.382(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(4) . ?
C38 C41B 1.494(3) . ?
C38 C41 1.494(3) . ?
C39 C40 1.389(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 F3 1.273(6) . ?
C41 F2 1.340(5) . ?
C41 F1 1.372(6) . ?
C41B F1B 1.278(6) . ?
C41B F3B 1.352(5) . ?
C41B F2B 1.370(5) . ?
C42 C43 1.387(4) . ?
C42 C47 1.397(4) . ?
C43 C44 1.401(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(4) . ?
C45 C48 1.500(3) . ?
C46 C47 1.387(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
O1 C51 1.371(6) . ?
O1 C49 1.416(7) . ?
C49 C50 1.524(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.561(13) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N5 C53 1.130(11) . ?
C53 C54 1.420(13) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O2 C57 1.349(16) . ?
O2 C55 1.380(13) . ?
C55 C56 1.496(15) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.58(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
O3 C61 1.367(19) . ?
O3 C59 1.399(17) . ?
C59 C60 1.503(18) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.56(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
N6 C63 1.142(19) . ?
C63 C64 1.36(2) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Fe1 N4 117.00(7) . . ?
N3 Fe1 N2 144.28(7) . . ?
N4 Fe1 N2 81.03(7) . . ?
N3 Fe1 N1 79.70(7) . . ?
N4 Fe1 N1 150.99(8) . . ?
N2 Fe1 N1 73.12(7) . . ?
N3 Fe1 Cl2 102.47(6) . . ?
N4 Fe1 Cl2 101.12(6) . . ?
N2 Fe1 Cl2 103.72(5) . . ?
N1 Fe1 Cl2 97.65(5) . . ?
N3 P1 C11 115.36(11) . . ?
N3 P1 C17 116.17(11) . . ?
C11 P1 C17 107.25(12) . . ?
N3 P1 C1 102.84(10) . . ?
C11 P1 C1 108.37(10) . . ?
C17 P1 C1 106.16(11) . . ?
N4 P2 C29 118.82(11) . . ?
N4 P2 C23 113.01(12) . . ?
C29 P2 C23 109.42(12) . . ?
N4 P2 C10 103.87(11) . . ?
C29 P2 C10 104.17(12) . . ?
C23 P2 C10 106.24(11) . . ?
F12 P3 F7 90.20(10) . . ?
F12 P3 F8 90.27(10) . . ?
F7 P3 F8 90.41(9) . . ?
F12 P3 F11 179.03(12) . . ?
F7 P3 F11 89.89(9) . . ?
F8 P3 F11 90.70(9) . . ?
F12 P3 F9 90.05(11) . . ?
F7 P3 F9 179.36(12) . . ?
F8 P3 F9 90.18(9) . . ?
F11 P3 F9 89.86(10) . . ?
F12 P3 F10 89.62(11) . . ?
F7 P3 F10 89.60(10) . . ?
F8 P3 F10 179.89(11) . . ?
F11 P3 F10 89.42(10) . . ?
F9 P3 F10 89.81(9) . . ?
C1 N1 C5 119.8(2) . . ?
C1 N1 Fe1 120.60(15) . . ?
C5 N1 Fe1 119.53(16) . . ?
C10 N2 C6 119.2(2) . . ?
C10 N2 Fe1 121.34(15) . . ?
C6 N2 Fe1 119.43(16) . . ?
C35 N3 P1 121.21(16) . . ?
C35 N3 Fe1 124.09(16) . . ?
P1 N3 Fe1 114.49(10) . . ?
C42 N4 P2 120.36(17) . . ?
C42 N4 Fe1 119.94(16) . . ?
P2 N4 Fe1 116.60(10) . . ?
N1 C1 C2 122.4(2) . . ?
N1 C1 P1 112.77(16) . . ?
C2 C1 P1 124.74(19) . . ?
C1 C2 C3 117.9(2) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 118.7(2) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.4(2) . . ?
N1 C5 C6 113.60(19) . . ?
C4 C5 C6 125.0(2) . . ?
N2 C6 C7 121.1(2) . . ?
N2 C6 C5 113.88(19) . . ?
C7 C6 C5 125.0(2) . . ?
C8 C7 C6 119.0(2) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 120.1(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 117.5(2) . . ?
C10 C9 H9 121.2 . . ?
C8 C9 H9 121.2 . . ?
N2 C10 C9 123.0(2) . . ?
N2 C10 P2 113.71(16) . . ?
C9 C10 P2 123.2(2) . . ?
C16 C11 C12 119.8(2) . . ?
C16 C11 P1 119.0(2) . . ?
C12 C11 P1 121.13(19) . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.0(3) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C22 C17 C18 119.7(2) . . ?
C22 C17 P1 121.69(19) . . ?
C18 C17 P1 118.64(19) . . ?
C19 C18 C17 119.3(3) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 120.1(3) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.0(2) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C28 C23 C24 119.9(2) . . ?
C28 C23 P2 118.10(19) . . ?
C24 C23 P2 121.4(2) . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 119.8(3) . . ?
C27 C28 H28 120.1 . . ?
C23 C28 H28 120.1 . . ?
C34 C29 C30 119.3(3) . . ?
C34 C29 P2 122.3(2) . . ?
C30 C29 P2 118.3(2) . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.5(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C29 120.3(3) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
C36 C35 C40 118.3(2) . . ?
C36 C35 N3 118.2(2) . . ?
C40 C35 N3 123.4(2) . . ?
C37 C36 C35 121.1(2) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C38 119.7(2) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 120.0(2) . . ?
C39 C38 C41B 120.5(2) . . ?
C37 C38 C41B 119.5(2) . . ?
C39 C38 C41 120.5(2) . . ?
C37 C38 C41 119.5(2) . . ?
C38 C39 C40 120.2(2) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C35 120.6(2) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
F3 C41 F2 108.6(4) . . ?
F3 C41 F1 107.4(4) . . ?
F2 C41 F1 101.4(4) . . ?
F3 C41 C38 115.2(3) . . ?
F2 C41 C38 110.6(3) . . ?
F1 C41 C38 112.6(4) . . ?
F1B C41B F3B 107.3(4) . . ?
F1B C41B F2B 107.1(4) . . ?
F3B C41B F2B 101.3(4) . . ?
F1B C41B C38 115.0(4) . . ?
F3B C41B C38 110.9(3) . . ?
F2B C41B C38 114.0(3) . . ?
C43 C42 C47 118.7(2) . . ?
C43 C42 N4 122.8(2) . . ?
C47 C42 N4 118.5(2) . . ?
C42 C43 C44 121.0(3) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C45 C44 C43 119.4(3) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 120.4(2) . . ?
C44 C45 C48 120.7(3) . . ?
C46 C45 C48 118.9(3) . . ?
C47 C46 C45 119.9(3) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C42 120.7(3) . . ?
C46 C47 H47 119.6 . . ?
C42 C47 H47 119.6 . . ?
F6 C48 F5 106.6(3) . . ?
F6 C48 F4 105.3(2) . . ?
F5 C48 F4 106.5(2) . . ?
F6 C48 C45 112.9(2) . . ?
F5 C48 C45 112.7(2) . . ?
F4 C48 C45 112.3(3) . . ?
C51 O1 C49 111.9(5) . . ?
O1 C49 C50 106.9(4) . . ?
O1 C49 H49A 110.3 . . ?
C50 C49 H49A 110.3 . . ?
O1 C49 H49B 110.3 . . ?
C50 C49 H49B 110.3 . . ?
H49A C49 H49B 108.6 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O1 C51 C52 113.1(6) . . ?
O1 C51 H51A 108.9 . . ?
C52 C51 H51A 108.9 . . ?
O1 C51 H51B 108.9 . . ?
C52 C51 H51B 108.9 . . ?
H51A C51 H51B 107.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N5 C53 C54 177.7(9) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 O2 C55 117.1(13) . . ?
O2 C55 C56 114.4(11) . . ?
O2 C55 H55A 108.7 . . ?
C56 C55 H55A 108.7 . . ?
O2 C55 H55B 108.7 . . ?
C56 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O2 C57 C58 110(2) . . ?
O2 C57 H57A 109.6 . . ?
C58 C57 H57A 109.6 . . ?
O2 C57 H57B 109.6 . . ?
C58 C57 H57B 109.6 . . ?
H57A C57 H57B 108.2 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C61 O3 C59 114(2) . . ?
O3 C59 C60 116.0(19) . . ?
O3 C59 H59A 108.3 . . ?
C60 C59 H59A 108.3 . . ?
O3 C59 H59B 108.3 . . ?
C60 C59 H59B 108.3 . . ?
H59A C59 H59B 107.4 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O3 C61 C62 106(2) . . ?
O3 C61 H61A 110.6 . . ?
C62 C61 H61A 110.6 . . ?
O3 C61 H61B 110.6 . . ?
C62 C61 H61B 110.6 . . ?
H61A C61 H61B 108.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N6 C63 C64 167(4) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

_refine_diff_density_max         0.394
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.066

