# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_FePpc2N
_database_code_depnum_ccdc_archive 'CCDC 2104842'
loop_
_audit_author_name
_audit_author_address
'Shigehisa Akine'
;Kanazawa University
Japan
;
_audit_update_record             
;
2021-10-07 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        FePpc2NPF6
_chemical_name_common            ((C44H28N4)Fe)2N(C5H5N)2(PF6)(CHCl3)5.2
_chemical_melting_point          ?
_chemical_formula_moiety         'C98 H66 Fe2 N11, F6 P, 5.198(C H Cl3)'
_chemical_formula_sum            'C103.20 H71.20 Cl15.60 F6 Fe2 N11 P'
_chemical_formula_weight         2275.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0005 '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 0.0006 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.1978 0.3079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0352 0.0311 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F -0.0002 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0382 0.0528 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   29.2353(7)
_cell_length_b                   18.6740(4)
_cell_length_c                   19.5483(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.911(3)
_cell_angle_gamma                90
_cell_volume                     10615.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123
_cell_measurement_reflns_used    118589
_cell_measurement_theta_min      1.465
_cell_measurement_theta_max      14.220

_exptl_crystal_description       prismatic
_exptl_crystal_colour            'bluish green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             4614
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.171
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.13121
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     0.4127
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'PILUTAS3 X CdTe 1M'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            118589
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_av_R_equivalents  0.1861
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.465
_diffrn_reflns_theta_max         14.220
_diffrn_reflns_theta_full        14.220
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9380
_reflns_number_gt                5611
_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_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1480P)²+24.6700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9380
_refine_ls_number_parameters     946
_refine_ls_number_restraints     580
_refine_ls_R_factor_all          0.1480
_refine_ls_R_factor_gt           0.0946
_refine_ls_wR_factor_ref         0.2853
_refine_ls_wR_factor_gt          0.2455
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_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 0.49222(3) 0.19462(4) 0.16571(5) 0.0543(3) Uani 1 1 d . U . . .
N1 N 0.47134(16) 0.2930(2) 0.1630(3) 0.0593(12) Uani 1 1 d . . . . .
C1 C 0.4314(2) 0.3313(3) 0.1573(4) 0.0665(16) Uani 1 1 d . . . . .
C2 C 0.4447(2) 0.4063(3) 0.1545(4) 0.081(2) Uani 1 1 d . . . . .
H1 H 0.4240 0.4457 0.1499 0.097 Uiso 1 1 calc R U . . .
C3 C 0.4910(3) 0.4110(3) 0.1593(4) 0.085(2) Uani 1 1 d . . . . .
H2 H 0.5089 0.4534 0.1597 0.102 Uiso 1 1 calc R U . . .
C4 C 0.5075(2) 0.3389(3) 0.1636(4) 0.0701(18) Uani 1 1 d . . . . .
N2 N 0.55191(15) 0.2362(2) 0.1580(3) 0.0582(12) Uani 1 1 d . . . . .
C5 C 0.5505(2) 0.3089(3) 0.1621(4) 0.0654(17) Uani 1 1 d . . . . .
C6 C 0.5952(2) 0.3380(3) 0.1572(4) 0.0720(18) Uani 1 1 d . . . . .
H3 H 0.6036 0.3872 0.1592 0.086 Uiso 1 1 calc R U . . .
C7 C 0.6231(2) 0.2818(3) 0.1491(4) 0.0682(17) Uani 1 1 d . . . . .
H4 H 0.6551 0.2846 0.1446 0.082 Uiso 1 1 calc R U . . .
C8 C 0.59635(19) 0.2169(3) 0.1485(3) 0.0580(15) Uani 1 1 d . . . . .
C9 C 0.61447(19) 0.1484(3) 0.1347(3) 0.0598(15) Uani 1 1 d . . . . .
C10 C 0.59476(19) 0.0802(3) 0.1338(3) 0.0573(14) Uani 1 1 d . . . . .
N3 N 0.51223(15) 0.0964(2) 0.1578(3) 0.0559(12) Uani 1 1 d . . . . .
C11 C 0.55053(19) 0.0568(3) 0.1480(3) 0.0588(15) Uani 1 1 d . . . . .
C12 C 0.5378(2) -0.0181(3) 0.1508(4) 0.0684(17) Uani 1 1 d . . . . .
H5 H 0.5575 -0.0577 0.1457 0.082 Uiso 1 1 calc R U . . .
C13 C 0.49321(19) -0.0220(3) 0.1620(4) 0.0646(17) Uani 1 1 d . . . . .
H6 H 0.4758 -0.0643 0.1670 0.078 Uiso 1 1 calc R U . . .
C14 C 0.47725(19) 0.0503(3) 0.1650(3) 0.0570(14) Uani 1 1 d . . . . .
N4 N 0.43183(15) 0.1530(2) 0.1666(3) 0.0553(12) Uani 1 1 d . . . . .
C15 C 0.43457(18) 0.0793(3) 0.1710(3) 0.0564(14) Uani 1 1 d . . . . .
C16 C 0.39009(19) 0.0506(3) 0.1749(3) 0.0597(15) Uani 1 1 d . . . . .
H7 H 0.3823 0.0015 0.1785 0.072 Uiso 1 1 calc R U . . .
C17 C 0.36083(19) 0.1069(3) 0.1727(3) 0.0610(15) Uani 1 1 d . . . . .
H8 H 0.3286 0.1039 0.1749 0.073 Uiso 1 1 calc R U . . .
C18 C 0.38642(19) 0.1725(3) 0.1663(3) 0.0556(14) Uani 1 1 d . . . . .
C19 C 0.36602(19) 0.2404(3) 0.1572(3) 0.0580(15) Uani 1 1 d . . . . .
C20 C 0.3854(2) 0.3082(3) 0.1507(3) 0.0619(15) Uani 1 1 d . . . . .
C21 C 0.6628(2) 0.1526(3) 0.1155(4) 0.0653(17) Uani 1 1 d . . . . .
C22 C 0.7003(2) 0.1446(4) 0.1627(4) 0.080(2) Uani 1 1 d . . . . .
H9 H 0.6959 0.1338 0.2091 0.096 Uiso 1 1 calc R U . . .
C23 C 0.7445(3) 0.1520(4) 0.1444(6) 0.101(3) Uani 1 1 d . . . . .
H10 H 0.7703 0.1455 0.1776 0.121 Uiso 1 1 calc R U . . .
C24 C 0.7506(3) 0.1687(4) 0.0783(7) 0.104(3) Uani 1 1 d . . . . .
H11 H 0.7809 0.1736 0.0652 0.125 Uiso 1 1 calc R U . . .
C25 C 0.7146(3) 0.1784(5) 0.0317(6) 0.099(3) Uani 1 1 d . . . . .
H12 H 0.7193 0.1910 -0.0142 0.119 Uiso 1 1 calc R U . . .
C26 C 0.6708(3) 0.1700(4) 0.0496(4) 0.081(2) Uani 1 1 d . . . . .
H13 H 0.6454 0.1765 0.0156 0.097 Uiso 1 1 calc R U . . .
C27 C 0.62444(19) 0.0198(3) 0.1123(4) 0.0618(16) Uani 1 1 d . . . . .
C28 C 0.6546(2) -0.0172(4) 0.1588(4) 0.0762(19) Uani 1 1 d . . . . .
H14 H 0.6572 -0.0043 0.2060 0.091 Uiso 1 1 calc R U . . .
C29 C 0.6809(2) -0.0721(4) 0.1377(5) 0.086(2) Uani 1 1 d . . . . .
H15 H 0.7015 -0.0968 0.1704 0.103 Uiso 1 1 calc R U . . .
C30 C 0.6778(2) -0.0916(4) 0.0704(4) 0.080(2) Uani 1 1 d . . . . .
H16 H 0.6967 -0.1289 0.0557 0.096 Uiso 1 1 calc R U . . .
C31 C 0.6471(3) -0.0571(4) 0.0237(5) 0.092(2) Uani 1 1 d . . . . .
H17 H 0.6441 -0.0713 -0.0232 0.110 Uiso 1 1 calc R U . . .
C32 C 0.6205(3) -0.0014(4) 0.0449(4) 0.083(2) Uani 1 1 d . . . . .
H18 H 0.5994 0.0222 0.0123 0.100 Uiso 1 1 calc R U . . .
C33 C 0.3141(2) 0.2371(3) 0.1474(4) 0.0684(17) Uani 1 1 d . . . . .
C34 C 0.2884(2) 0.2583(4) 0.2002(5) 0.083(2) Uani 1 1 d . . . . .
H19 H 0.3033 0.2759 0.2424 0.100 Uiso 1 1 calc R U . . .
C35 C 0.2408(3) 0.2532(5) 0.1901(6) 0.109(3) Uani 1 1 d . . . . .
H20 H 0.2234 0.2683 0.2260 0.131 Uiso 1 1 calc R U . . .
C36 C 0.2187(3) 0.2284(6) 0.1331(8) 0.124(4) Uani 1 1 d . . . . .
H21 H 0.1861 0.2251 0.1286 0.149 Uiso 1 1 calc R U . . .
C37 C 0.2430(3) 0.2073(5) 0.0801(7) 0.120(4) Uani 1 1 d . . . . .
H22 H 0.2272 0.1900 0.0384 0.144 Uiso 1 1 calc R U . . .
C38 C 0.2919(3) 0.2115(4) 0.0876(5) 0.091(2) Uani 1 1 d . . . . .
H23 H 0.3089 0.1965 0.0513 0.110 Uiso 1 1 calc R U . . .
C39 C 0.3520(2) 0.3682(3) 0.1281(4) 0.0689(18) Uani 1 1 d . . . . .
C40 C 0.3335(3) 0.4124(4) 0.1741(5) 0.094(2) Uani 1 1 d . . . . .
H24 H 0.3410 0.4048 0.2220 0.113 Uiso 1 1 calc R U . . .
C41 C 0.3041(3) 0.4677(5) 0.1523(6) 0.110(3) Uani 1 1 d . . . . .
H25 H 0.2916 0.4979 0.1847 0.132 Uiso 1 1 calc R U . . .
C42 C 0.2935(3) 0.4783(5) 0.0837(6) 0.107(3) Uani 1 1 d . . . . .
H26 H 0.2731 0.5159 0.0684 0.128 Uiso 1 1 calc R U . . .
C43 C 0.3118(3) 0.4354(4) 0.0358(5) 0.101(3) Uani 1 1 d . . . . .
H27 H 0.3045 0.4431 -0.0121 0.121 Uiso 1 1 calc R U . . .
C44 C 0.3413(3) 0.3808(4) 0.0600(4) 0.082(2) Uani 1 1 d . . . . .
H28 H 0.3544 0.3511 0.0277 0.098 Uiso 1 1 calc R U . . .
N5 N 0.5000 0.1945(3) 0.2500 0.0575(18) Uani 1 2 d S T P A .
N6 N 0.4799(3) 0.1955(5) 0.0553(5) 0.0616(11) Uani 0.711(9) 1 d D U P A 1
C45 C 0.5132(3) 0.1790(4) 0.0160(5) 0.073(2) Uani 0.711(9) 1 d D U P A 1
H29 H 0.5422 0.1654 0.0386 0.088 Uiso 0.711(9) 1 calc R U P A 1
C46 C 0.5087(4) 0.1802(5) -0.0540(6) 0.086(3) Uani 0.711(9) 1 d D U P A 1
H30 H 0.5338 0.1678 -0.0787 0.103 Uiso 0.711(9) 1 calc R U P A 1
C47 C 0.4679(5) 0.1992(6) -0.0875(7) 0.091(3) Uani 0.711(9) 1 d D U P A 1
H31 H 0.4638 0.2006 -0.1364 0.110 Uiso 0.711(9) 1 calc R U P A 1
C48 C 0.4324(4) 0.2167(5) -0.0495(6) 0.086(3) Uani 0.711(9) 1 d D U P A 1
H32 H 0.4031 0.2301 -0.0714 0.103 Uiso 0.711(9) 1 calc R U P A 1
C49 C 0.4404(3) 0.2141(5) 0.0214(5) 0.074(2) Uani 0.711(9) 1 d D U P A 1
H33 H 0.4158 0.2265 0.0474 0.089 Uiso 0.711(9) 1 calc R U P A 1
N7 N 0.4829(7) 0.1995(12) 0.0588(11) 0.0616(11) Uani 0.289(9) 1 d D U P A 2
C50 C 0.5062(7) 0.2429(10) 0.0207(11) 0.075(5) Uani 0.289(9) 1 d D U P A 2
H34 H 0.5312 0.2692 0.0435 0.090 Uiso 0.289(9) 1 calc R U P A 2
C51 C 0.4968(8) 0.2525(12) -0.0483(11) 0.089(6) Uani 0.289(9) 1 d D U P A 2
H35 H 0.5148 0.2844 -0.0724 0.106 Uiso 0.289(9) 1 calc R U P A 2
C52 C 0.4616(7) 0.2160(13) -0.0822(12) 0.079(7) Uani 0.289(9) 1 d D U P A 2
H36 H 0.4542 0.2215 -0.1304 0.095 Uiso 0.289(9) 1 calc R U P A 2
C53 C 0.4368(8) 0.1708(12) -0.0448(11) 0.082(6) Uani 0.289(9) 1 d D U P A 2
H37 H 0.4116 0.1443 -0.0666 0.098 Uiso 0.289(9) 1 calc R U P A 2
C54 C 0.4488(7) 0.1643(11) 0.0250(11) 0.074(5) Uani 0.289(9) 1 d D U P A 2
H38 H 0.4314 0.1326 0.0501 0.089 Uiso 0.289(9) 1 calc R U P A 2
P1 P 0.61393(13) 0.1944(2) -0.2032(3) 0.0813(11) Uani 0.5 1 d D U P B 1
F1 F 0.5863(4) 0.1312(6) -0.2389(7) 0.183(5) Uani 0.5 1 d D U P B 1
F2 F 0.6591(3) 0.1501(7) -0.2053(6) 0.176(5) Uani 0.5 1 d D U P B 1
F3 F 0.6409(5) 0.2557(7) -0.1693(8) 0.229(6) Uani 0.5 1 d D U P B 1
F4 F 0.5679(4) 0.2348(7) -0.2019(7) 0.171(5) Uani 0.5 1 d D U P B 1
F5 F 0.6076(5) 0.1598(10) -0.1334(6) 0.181(6) Uani 0.5 1 d D U P B 1
F6 F 0.6208(4) 0.2245(7) -0.2746(5) 0.136(4) Uani 0.5 1 d D U P B 1
C55 C 0.5991(7) 0.2205(14) -0.2011(10) 0.123(5) Uani 0.354(3) 1 d D U P C -2
H39 H 0.6129 0.2695 -0.1968 0.147 Uiso 0.354(3) 1 calc R U P C -2
Cl1 Cl 0.6229(2) 0.1699(4) -0.2664(4) 0.103(2) Uani 0.354(3) 1 d D U P C -2
Cl2 Cl 0.5381(3) 0.2248(5) -0.2218(4) 0.129(3) Uani 0.354(3) 1 d D U P C -2
Cl3 Cl 0.6102(6) 0.1714(11) -0.1224(5) 0.204(7) Uani 0.354(3) 1 d D U P C -2
C56 C 0.4181(9) 0.4039(13) -0.1439(10) 0.120(6) Uani 0.254(3) 1 d D U P D 1
H40 H 0.4446 0.3701 -0.1353 0.144 Uiso 0.254(3) 1 calc R U P D 1
Cl4 Cl 0.4249(4) 0.4590(5) -0.2185(5) 0.115(3) Uani 0.254(3) 1 d D U P D 1
Cl5 Cl 0.4156(5) 0.4615(7) -0.0724(6) 0.160(5) Uani 0.254(3) 1 d D U P D 1
Cl6 Cl 0.3662(5) 0.3552(8) -0.1648(10) 0.204(7) Uani 0.254(3) 1 d D U P D 1
C57 C 0.4072(6) 0.3898(11) -0.1787(9) 0.108(4) Uani 0.376(3) 1 d D U P E 2
H41 H 0.3965 0.3423 -0.1979 0.130 Uiso 0.376(3) 1 calc R U P E 2
Cl7 Cl 0.3833(3) 0.4573(4) -0.2344(5) 0.144(3) Uani 0.376(3) 1 d D U P E 2
Cl8 Cl 0.4676(2) 0.3922(4) -0.1743(5) 0.141(3) Uani 0.376(3) 1 d D U P E 2
Cl9 Cl 0.3884(3) 0.3991(6) -0.0979(5) 0.157(3) Uani 0.376(3) 1 d D U P E 2
C58 C 0.5663(6) 0.3601(13) -0.0781(9) 0.112(5) Uani 0.303(3) 1 d D U P F 1
H42 H 0.5758 0.3092 -0.0833 0.135 Uiso 0.303(3) 1 calc R U P F 1
Cl10 Cl 0.6144(3) 0.4174(5) -0.0674(6) 0.129(3) Uani 0.303(3) 1 d D U P F 1
Cl11 Cl 0.5290(4) 0.3694(5) -0.0117(5) 0.136(3) Uani 0.303(3) 1 d D U P F 1
Cl12 Cl 0.5319(3) 0.3915(5) -0.1538(4) 0.116(3) Uani 0.303(3) 1 d D U P F 1
C59 C 0.6043(14) 0.4076(17) -0.0469(15) 0.235(12) Uani 0.278(3) 1 d D U P G 2
H43 H 0.6324 0.4381 -0.0386 0.282 Uiso 0.278(3) 1 calc R U P G 2
Cl13 Cl 0.5602(11) 0.4461(16) -0.0009(15) 0.301(14) Uani 0.278(3) 1 d D U P G 2
Cl14 Cl 0.5871(14) 0.4063(14) -0.1369(11) 0.269(12) Uani 0.278(3) 1 d D U P G 2
Cl15 Cl 0.6187(5) 0.3193(10) -0.0187(7) 0.186(5) Uani 0.278(3) 1 d D U P G 2
C60 C 0.6011(8) 0.4346(18) -0.0412(11) 0.070(7) Uani 0.138(3) 1 d D U P H -3
H44 H 0.6137 0.4840 -0.0455 0.085 Uiso 0.138(3) 1 calc R U P H -3
Cl16 Cl 0.5504(5) 0.4405(10) 0.0019(10) 0.086(5) Uani 0.138(3) 1 d D U P H -3
Cl17 Cl 0.5881(8) 0.3990(9) -0.1252(8) 0.094(5) Uani 0.138(3) 1 d D U P H -3
Cl18 Cl 0.6432(5) 0.3822(12) 0.0079(9) 0.122(7) Uani 0.138(3) 1 d D U P H -3
C61 C 0.7393(7) 0.0571(11) -0.1418(10) 0.124(5) Uani 0.425(3) 1 d D U P I 1
H45 H 0.7172 0.0890 -0.1697 0.149 Uiso 0.425(3) 1 calc R U P I 1
Cl19 Cl 0.7903(6) 0.1039(8) -0.1144(8) 0.201(8) Uani 0.425(3) 1 d D U P I 1
Cl20 Cl 0.7147(4) 0.0238(6) -0.0710(6) 0.079(2) Uani 0.425(3) 1 d D U P I 1
Cl21 Cl 0.7556(4) -0.0164(8) -0.1927(5) 0.177(5) Uani 0.425(3) 1 d D U P I 1
C62 C 0.7397(10) 0.0545(11) -0.1612(17) 0.136(8) Uani 0.235(3) 1 d D U P J 2
H46 H 0.7195 0.0465 -0.2051 0.164 Uiso 0.235(3) 1 calc R U P J 2
Cl22 Cl 0.7121(8) 0.0249(10) -0.0878(13) 0.110(7) Uani 0.235(3) 1 d D U P J 2
Cl23 Cl 0.7535(4) 0.1485(6) -0.1491(7) 0.125(4) Uani 0.235(3) 1 d D U P J 2
Cl24 Cl 0.7927(9) 0.0070(12) -0.1608(14) 0.247(10) Uani 0.235(3) 1 d D U P J 2
C63 C 0.7471(7) 0.0425(11) -0.1115(14) 0.097(6) Uani 0.237(3) 1 d D U P K 3
H47 H 0.7344 0.0266 -0.0684 0.117 Uiso 0.237(3) 1 calc R U P K 3
Cl25 Cl 0.7047(4) 0.0953(7) -0.1596(7) 0.142(5) Uani 0.237(3) 1 d D U P K 3
Cl26 Cl 0.7580(4) -0.0352(6) -0.1603(8) 0.109(5) Uani 0.237(3) 1 d D U P K 3
Cl27 Cl 0.7970(4) 0.0927(7) -0.0881(8) 0.090(3) Uani 0.237(3) 1 d D U P K 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N5 1.6400(9) . ?
Fe1 N2 1.930(5) . ?
Fe1 N4 1.931(4) . ?
Fe1 N1 1.935(4) . ?
Fe1 N3 1.936(4) . ?
Fe1 N7 2.08(2) . ?
Fe1 N6 2.152(10) . ?
N1 C4 1.360(8) . ?
N1 C1 1.364(7) . ?
C1 C20 1.407(9) . ?
C1 C2 1.455(9) . ?
C2 C3 1.349(9) . ?
C2 H1 0.9500 . ?
C3 C4 1.430(9) . ?
C3 H2 0.9500 . ?
C4 C5 1.378(8) . ?
N2 C5 1.360(7) . ?
N2 C8 1.379(7) . ?
C5 C6 1.427(8) . ?
C6 C7 1.348(9) . ?
C6 H3 0.9500 . ?
C7 C8 1.442(8) . ?
C7 H4 0.9500 . ?
C8 C9 1.421(8) . ?
C9 C10 1.397(8) . ?
C9 C21 1.503(8) . ?
C10 C11 1.419(8) . ?
C10 C27 1.510(8) . ?
N3 C14 1.355(7) . ?
N3 C11 1.372(7) . ?
C11 C12 1.449(8) . ?
C12 C13 1.345(8) . ?
C12 H5 0.9500 . ?
C13 C14 1.432(8) . ?
C13 H6 0.9500 . ?
C14 C15 1.376(8) . ?
N4 C18 1.376(7) . ?
N4 C15 1.380(7) . ?
C15 C16 1.416(8) . ?
C16 C17 1.353(8) . ?
C16 H7 0.9500 . ?
C17 C18 1.447(8) . ?
C17 H8 0.9500 . ?
C18 C19 1.405(8) . ?
C19 C20 1.398(8) . ?
C19 C33 1.512(8) . ?
C20 C39 1.523(8) . ?
C21 C22 1.365(10) . ?
C21 C26 1.372(10) . ?
C22 C23 1.385(10) . ?
C22 H9 0.9500 . ?
C23 C24 1.358(14) . ?
C23 H10 0.9500 . ?
C24 C25 1.332(14) . ?
C24 H11 0.9500 . ?
C25 C26 1.371(10) . ?
C25 H12 0.9500 . ?
C26 H13 0.9500 . ?
C27 C32 1.369(10) . ?
C27 C28 1.384(9) . ?
C28 C29 1.370(9) . ?
C28 H14 0.9500 . ?
C29 C30 1.360(11) . ?
C29 H15 0.9500 . ?
C30 C31 1.372(11) . ?
C30 H16 0.9500 . ?
C31 C32 1.386(10) . ?
C31 H17 0.9500 . ?
C32 H18 0.9500 . ?
C33 C38 1.364(10) . ?
C33 C34 1.394(10) . ?
C34 C35 1.391(11) . ?
C34 H19 0.9500 . ?
C35 C36 1.312(15) . ?
C35 H20 0.9500 . ?
C36 C37 1.375(16) . ?
C36 H21 0.9500 . ?
C37 C38 1.423(12) . ?
C37 H22 0.9500 . ?
C38 H23 0.9500 . ?
C39 C44 1.356(10) . ?
C39 C40 1.372(10) . ?
C40 C41 1.381(11) . ?
C40 H24 0.9500 . ?
C41 C42 1.358(13) . ?
C41 H25 0.9500 . ?
C42 C43 1.381(13) . ?
C42 H26 0.9500 . ?
C43 C44 1.388(10) . ?
C43 H27 0.9500 . ?
C44 H28 0.9500 . ?
N5 Fe1 1.6400(9) 2_655 ?
N6 C49 1.318(12) . ?
N6 C45 1.336(12) . ?
C45 C46 1.360(13) . ?
C45 H29 0.9500 . ?
C46 C47 1.347(15) . ?
C46 H30 0.9500 . ?
C47 C48 1.379(15) . ?
C47 H31 0.9500 . ?
C48 C49 1.382(13) . ?
C48 H32 0.9500 . ?
C49 H33 0.9500 . ?
N7 C54 1.315(18) . ?
N7 C50 1.334(18) . ?
C50 C51 1.36(2) . ?
C50 H34 0.9500 . ?
C51 C52 1.35(2) . ?
C51 H35 0.9500 . ?
C52 C53 1.37(2) . ?
C52 H36 0.9500 . ?
C53 C54 1.378(19) . ?
C53 H37 0.9500 . ?
C54 H38 0.9500 . ?
P1 F3 1.505(10) . ?
P1 F6 1.538(10) . ?
P1 F5 1.538(11) . ?
P1 F4 1.545(10) . ?
P1 F1 1.554(10) . ?
P1 F2 1.562(9) . ?
C55 Cl1 1.785(18) . ?
C55 Cl2 1.791(19) . ?
C55 Cl3 1.792(19) . ?
C55 H39 1.0000 . ?
C56 Cl5 1.770(19) . ?
C56 Cl6 1.781(18) . ?
C56 Cl4 1.813(19) . ?
C56 H40 1.0000 . ?
C57 Cl9 1.734(17) . ?
C57 Cl8 1.761(16) . ?
C57 Cl7 1.762(16) . ?
C57 H41 1.0000 . ?
C58 Cl10 1.762(17) . ?
C58 Cl11 1.787(18) . ?
C58 Cl12 1.799(18) . ?
C58 H42 1.0000 . ?
C59 Cl15 1.78(2) . ?
C59 Cl14 1.78(2) . ?
C59 Cl13 1.79(2) . ?
C59 H43 1.0000 . ?
C60 Cl17 1.78(2) . ?
C60 Cl18 1.78(2) . ?
C60 Cl16 1.783(19) . ?
C60 H44 1.0000 . ?
C61 Cl20 1.739(16) . ?
C61 Cl19 1.764(18) . ?
C61 Cl21 1.788(17) . ?
C61 H45 1.0000 . ?
C62 Cl24 1.79(2) . ?
C62 Cl22 1.80(2) . ?
C62 Cl23 1.81(2) . ?
C62 H46 1.0000 . ?
C63 Cl27 1.754(18) . ?
C63 Cl25 1.776(18) . ?
C63 Cl26 1.785(19) . ?
C63 H47 1.0000 . ?

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
N5 Fe1 N2 92.64(18) . . ?
N5 Fe1 N4 91.31(17) . . ?
N2 Fe1 N4 176.1(2) . . ?
N5 Fe1 N1 92.2(3) . . ?
N2 Fe1 N1 84.3(2) . . ?
N4 Fe1 N1 95.5(2) . . ?
N5 Fe1 N3 93.9(2) . . ?
N2 Fe1 N3 95.28(19) . . ?
N4 Fe1 N3 84.45(18) . . ?
N1 Fe1 N3 173.9(2) . . ?
N5 Fe1 N7 177.5(6) . . ?
N2 Fe1 N7 85.9(6) . . ?
N4 Fe1 N7 90.1(6) . . ?
N1 Fe1 N7 85.6(6) . . ?
N3 Fe1 N7 88.3(6) . . ?
N5 Fe1 N6 178.3(3) . . ?
N2 Fe1 N6 88.7(3) . . ?
N4 Fe1 N6 87.3(3) . . ?
N1 Fe1 N6 86.9(3) . . ?
N3 Fe1 N6 87.0(3) . . ?
C4 N1 C1 109.1(5) . . ?
C4 N1 Fe1 110.8(4) . . ?
C1 N1 Fe1 140.0(4) . . ?
N1 C1 C20 130.4(6) . . ?
N1 C1 C2 106.2(5) . . ?
C20 C1 C2 123.3(6) . . ?
C3 C2 C1 109.2(6) . . ?
C3 C2 H1 125.4 . . ?
C1 C2 H1 125.4 . . ?
C2 C3 C4 105.9(6) . . ?
C2 C3 H2 127.1 . . ?
C4 C3 H2 127.1 . . ?
N1 C4 C5 117.0(5) . . ?
N1 C4 C3 109.5(6) . . ?
C5 C4 C3 133.2(6) . . ?
C5 N2 C8 107.7(5) . . ?
C5 N2 Fe1 111.3(4) . . ?
C8 N2 Fe1 141.0(4) . . ?
N2 C5 C4 116.1(5) . . ?
N2 C5 C6 110.0(5) . . ?
C4 C5 C6 133.6(6) . . ?
C7 C6 C5 106.3(5) . . ?
C7 C6 H3 126.9 . . ?
C5 C6 H3 126.9 . . ?
C6 C7 C8 108.7(5) . . ?
C6 C7 H4 125.6 . . ?
C8 C7 H4 125.6 . . ?
N2 C8 C9 129.5(5) . . ?
N2 C8 C7 107.2(5) . . ?
C9 C8 C7 123.1(5) . . ?
C10 C9 C8 131.4(5) . . ?
C10 C9 C21 116.3(5) . . ?
C8 C9 C21 112.3(5) . . ?
C9 C10 C11 131.5(5) . . ?
C9 C10 C27 115.9(5) . . ?
C11 C10 C27 112.6(5) . . ?
C14 N3 C11 107.9(5) . . ?
C14 N3 Fe1 110.8(4) . . ?
C11 N3 Fe1 141.3(4) . . ?
N3 C11 C10 129.3(5) . . ?
N3 C11 C12 107.3(5) . . ?
C10 C11 C12 123.3(5) . . ?
C13 C12 C11 108.4(5) . . ?
C13 C12 H5 125.8 . . ?
C11 C12 H5 125.8 . . ?
C12 C13 C14 106.3(5) . . ?
C12 C13 H6 126.9 . . ?
C14 C13 H6 126.9 . . ?
N3 C14 C15 117.4(5) . . ?
N3 C14 C13 110.0(5) . . ?
C15 C14 C13 132.6(5) . . ?
C18 N4 C15 108.3(4) . . ?
C18 N4 Fe1 140.9(4) . . ?
C15 N4 Fe1 110.8(3) . . ?
C14 C15 N4 115.7(5) . . ?
C14 C15 C16 134.5(5) . . ?
N4 C15 C16 109.4(5) . . ?
C17 C16 C15 106.6(5) . . ?
C17 C16 H7 126.7 . . ?
C15 C16 H7 126.7 . . ?
C16 C17 C18 109.2(5) . . ?
C16 C17 H8 125.4 . . ?
C18 C17 H8 125.4 . . ?
N4 C18 C19 129.5(5) . . ?
N4 C18 C17 106.4(5) . . ?
C19 C18 C17 123.9(5) . . ?
C20 C19 C18 131.1(5) . . ?
C20 C19 C33 115.9(5) . . ?
C18 C19 C33 112.7(5) . . ?
C19 C20 C1 131.5(5) . . ?
C19 C20 C39 116.0(5) . . ?
C1 C20 C39 112.3(5) . . ?
C22 C21 C26 117.4(6) . . ?
C22 C21 C9 122.3(7) . . ?
C26 C21 C9 120.2(6) . . ?
C21 C22 C23 121.3(8) . . ?
C21 C22 H9 119.4 . . ?
C23 C22 H9 119.4 . . ?
C24 C23 C22 119.1(9) . . ?
C24 C23 H10 120.4 . . ?
C22 C23 H10 120.4 . . ?
C25 C24 C23 120.6(8) . . ?
C25 C24 H11 119.7 . . ?
C23 C24 H11 119.7 . . ?
C24 C25 C26 120.2(9) . . ?
C24 C25 H12 119.9 . . ?
C26 C25 H12 119.9 . . ?
C25 C26 C21 121.3(8) . . ?
C25 C26 H13 119.4 . . ?
C21 C26 H13 119.4 . . ?
C32 C27 C28 118.1(6) . . ?
C32 C27 C10 119.4(6) . . ?
C28 C27 C10 122.4(6) . . ?
C29 C28 C27 121.1(7) . . ?
C29 C28 H14 119.5 . . ?
C27 C28 H14 119.5 . . ?
C30 C29 C28 120.5(7) . . ?
C30 C29 H15 119.8 . . ?
C28 C29 H15 119.8 . . ?
C29 C30 C31 119.5(7) . . ?
C29 C30 H16 120.3 . . ?
C31 C30 H16 120.3 . . ?
C30 C31 C32 120.1(8) . . ?
C30 C31 H17 119.9 . . ?
C32 C31 H17 119.9 . . ?
C27 C32 C31 120.7(7) . . ?
C27 C32 H18 119.7 . . ?
C31 C32 H18 119.7 . . ?
C38 C33 C34 119.2(7) . . ?
C38 C33 C19 120.5(7) . . ?
C34 C33 C19 120.3(6) . . ?
C35 C34 C33 118.9(9) . . ?
C35 C34 H19 120.6 . . ?
C33 C34 H19 120.6 . . ?
C36 C35 C34 122.9(10) . . ?
C36 C35 H20 118.5 . . ?
C34 C35 H20 118.5 . . ?
C35 C36 C37 119.6(9) . . ?
C35 C36 H21 120.2 . . ?
C37 C36 H21 120.2 . . ?
C36 C37 C38 119.9(10) . . ?
C36 C37 H22 120.1 . . ?
C38 C37 H22 120.1 . . ?
C33 C38 C37 119.5(9) . . ?
C33 C38 H23 120.2 . . ?
C37 C38 H23 120.2 . . ?
C44 C39 C40 118.2(6) . . ?
C44 C39 C20 119.2(6) . . ?
C40 C39 C20 122.5(7) . . ?
C39 C40 C41 121.4(9) . . ?
C39 C40 H24 119.3 . . ?
C41 C40 H24 119.3 . . ?
C42 C41 C40 119.1(9) . . ?
C42 C41 H25 120.5 . . ?
C40 C41 H25 120.5 . . ?
C41 C42 C43 121.3(8) . . ?
C41 C42 H26 119.4 . . ?
C43 C42 H26 119.4 . . ?
C42 C43 C44 117.8(9) . . ?
C42 C43 H27 121.1 . . ?
C44 C43 H27 121.1 . . ?
C39 C44 C43 122.2(8) . . ?
C39 C44 H28 118.9 . . ?
C43 C44 H28 118.9 . . ?
Fe1 N5 Fe1 179.9(4) 2_655 . ?
C49 N6 C45 115.2(9) . . ?
C49 N6 Fe1 123.5(8) . . ?
C45 N6 Fe1 121.2(7) . . ?
N6 C45 C46 124.9(10) . . ?
N6 C45 H29 117.5 . . ?
C46 C45 H29 117.5 . . ?
C47 C46 C45 118.9(11) . . ?
C47 C46 H30 120.5 . . ?
C45 C46 H30 120.5 . . ?
C46 C47 C48 118.5(11) . . ?
C46 C47 H31 120.7 . . ?
C48 C47 H31 120.7 . . ?
C47 C48 C49 118.2(10) . . ?
C47 C48 H32 120.9 . . ?
C49 C48 H32 120.9 . . ?
N6 C49 C48 124.2(10) . . ?
N6 C49 H33 117.9 . . ?
C48 C49 H33 117.9 . . ?
C54 N7 C50 115.2(18) . . ?
C54 N7 Fe1 119.8(15) . . ?
C50 N7 Fe1 124.5(15) . . ?
N7 C50 C51 124.9(18) . . ?
N7 C50 H34 117.6 . . ?
C51 C50 H34 117.6 . . ?
C52 C51 C50 119.0(18) . . ?
C52 C51 H35 120.5 . . ?
C50 C51 H35 120.5 . . ?
C51 C52 C53 117.9(19) . . ?
C51 C52 H36 121.1 . . ?
C53 C52 H36 121.1 . . ?
C52 C53 C54 119.1(18) . . ?
C52 C53 H37 120.5 . . ?
C54 C53 H37 120.5 . . ?
N7 C54 C53 123.9(18) . . ?
N7 C54 H38 118.1 . . ?
C53 C54 H38 118.1 . . ?
F3 P1 F6 90.6(6) . . ?
F3 P1 F5 92.0(7) . . ?
F6 P1 F5 176.6(8) . . ?
F3 P1 F4 92.2(7) . . ?
F6 P1 F4 91.7(6) . . ?
F5 P1 F4 90.4(6) . . ?
F3 P1 F1 179.4(8) . . ?
F6 P1 F1 88.9(6) . . ?
F5 P1 F1 88.6(7) . . ?
F4 P1 F1 88.0(6) . . ?
F3 P1 F2 90.5(6) . . ?
F6 P1 F2 88.9(5) . . ?
F5 P1 F2 88.8(6) . . ?
F4 P1 F2 177.2(8) . . ?
F1 P1 F2 89.3(6) . . ?
Cl1 C55 Cl2 108.4(12) . . ?
Cl1 C55 Cl3 107.1(12) . . ?
Cl2 C55 Cl3 107.7(13) . . ?
Cl1 C55 H39 111.2 . . ?
Cl2 C55 H39 111.2 . . ?
Cl3 C55 H39 111.2 . . ?
Cl5 C56 Cl6 112.9(15) . . ?
Cl5 C56 Cl4 107.9(13) . . ?
Cl6 C56 Cl4 105.4(12) . . ?
Cl5 C56 H40 110.2 . . ?
Cl6 C56 H40 110.2 . . ?
Cl4 C56 H40 110.2 . . ?
Cl9 C57 Cl8 111.3(11) . . ?
Cl9 C57 Cl7 110.4(11) . . ?
Cl8 C57 Cl7 110.1(10) . . ?
Cl9 C57 H41 108.3 . . ?
Cl8 C57 H41 108.3 . . ?
Cl7 C57 H41 108.3 . . ?
Cl10 C58 Cl11 113.3(12) . . ?
Cl10 C58 Cl12 105.8(11) . . ?
Cl11 C58 Cl12 103.5(11) . . ?
Cl10 C58 H42 111.3 . . ?
Cl11 C58 H42 111.3 . . ?
Cl12 C58 H42 111.3 . . ?
Cl15 C59 Cl14 109.1(16) . . ?
Cl15 C59 Cl13 112.1(17) . . ?
Cl14 C59 Cl13 110.9(17) . . ?
Cl15 C59 H43 108.2 . . ?
Cl14 C59 H43 108.2 . . ?
Cl13 C59 H43 108.2 . . ?
Cl17 C60 Cl18 111.4(16) . . ?
Cl17 C60 Cl16 110.6(14) . . ?
Cl18 C60 Cl16 110.0(14) . . ?
Cl17 C60 H44 108.3 . . ?
Cl18 C60 H44 108.3 . . ?
Cl16 C60 H44 108.3 . . ?
Cl20 C61 Cl19 110.0(12) . . ?
Cl20 C61 Cl21 108.9(11) . . ?
Cl19 C61 Cl21 106.5(12) . . ?
Cl20 C61 H45 110.5 . . ?
Cl19 C61 H45 110.5 . . ?
Cl21 C61 H45 110.5 . . ?
Cl24 C62 Cl22 107.6(15) . . ?
Cl24 C62 Cl23 107.4(15) . . ?
Cl22 C62 Cl23 107.8(14) . . ?
Cl24 C62 H46 111.3 . . ?
Cl22 C62 H46 111.3 . . ?
Cl23 C62 H46 111.3 . . ?
Cl27 C63 Cl25 111.0(13) . . ?
Cl27 C63 Cl26 112.6(13) . . ?
Cl25 C63 Cl26 108.8(13) . . ?
Cl27 C63 H47 108.1 . . ?
Cl25 C63 H47 108.1 . . ?
Cl26 C63 H47 108.1 . . ?

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
C4 N1 C1 C20 176.0(7) . . . . ?
Fe1 N1 C1 C20 0.3(12) . . . . ?
C4 N1 C1 C2 -0.2(8) . . . . ?
Fe1 N1 C1 C2 -175.9(6) . . . . ?
N1 C1 C2 C3 -0.8(9) . . . . ?
C20 C1 C2 C3 -177.3(7) . . . . ?
C1 C2 C3 C4 1.4(9) . . . . ?
C1 N1 C4 C5 -173.6(6) . . . . ?
Fe1 N1 C4 C5 3.5(8) . . . . ?
C1 N1 C4 C3 1.0(8) . . . . ?
Fe1 N1 C4 C3 178.1(5) . . . . ?
C2 C3 C4 N1 -1.5(9) . . . . ?
C2 C3 C4 C5 171.9(8) . . . . ?
C8 N2 C5 C4 172.8(6) . . . . ?
Fe1 N2 C5 C4 -6.4(8) . . . . ?
C8 N2 C5 C6 -1.7(8) . . . . ?
Fe1 N2 C5 C6 179.2(5) . . . . ?
N1 C4 C5 N2 1.9(10) . . . . ?
C3 C4 C5 N2 -171.1(8) . . . . ?
N1 C4 C5 C6 174.7(8) . . . . ?
C3 C4 C5 C6 1.7(15) . . . . ?
N2 C5 C6 C7 0.9(8) . . . . ?
C4 C5 C6 C7 -172.3(8) . . . . ?
C5 C6 C7 C8 0.3(8) . . . . ?
C5 N2 C8 C9 -173.3(7) . . . . ?
Fe1 N2 C8 C9 5.4(12) . . . . ?
C5 N2 C8 C7 1.8(7) . . . . ?
Fe1 N2 C8 C7 -179.5(5) . . . . ?
C6 C7 C8 N2 -1.3(8) . . . . ?
C6 C7 C8 C9 174.2(7) . . . . ?
N2 C8 C9 C10 -7.7(12) . . . . ?
C7 C8 C9 C10 177.8(7) . . . . ?
N2 C8 C9 C21 169.8(6) . . . . ?
C7 C8 C9 C21 -4.7(9) . . . . ?
C8 C9 C10 C11 -1.7(12) . . . . ?
C21 C9 C10 C11 -179.1(7) . . . . ?
C8 C9 C10 C27 176.3(7) . . . . ?
C21 C9 C10 C27 -1.1(9) . . . . ?
C14 N3 C11 C10 175.8(6) . . . . ?
Fe1 N3 C11 C10 -5.3(12) . . . . ?
C14 N3 C11 C12 -1.1(7) . . . . ?
Fe1 N3 C11 C12 177.8(5) . . . . ?
C9 C10 C11 N3 9.8(12) . . . . ?
C27 C10 C11 N3 -168.3(6) . . . . ?
C9 C10 C11 C12 -173.7(7) . . . . ?
C27 C10 C11 C12 8.2(9) . . . . ?
N3 C11 C12 C13 0.0(8) . . . . ?
C10 C11 C12 C13 -177.2(6) . . . . ?
C11 C12 C13 C14 1.1(8) . . . . ?
C11 N3 C14 C15 -176.0(6) . . . . ?
Fe1 N3 C14 C15 4.7(7) . . . . ?
C11 N3 C14 C13 1.9(7) . . . . ?
Fe1 N3 C14 C13 -177.4(4) . . . . ?
C12 C13 C14 N3 -1.9(8) . . . . ?
C12 C13 C14 C15 175.5(7) . . . . ?
N3 C14 C15 N4 2.2(9) . . . . ?
C13 C14 C15 N4 -175.0(7) . . . . ?
N3 C14 C15 C16 175.3(7) . . . . ?
C13 C14 C15 C16 -1.9(13) . . . . ?
C18 N4 C15 C14 173.8(5) . . . . ?
Fe1 N4 C15 C14 -8.0(7) . . . . ?
C18 N4 C15 C16 -1.1(7) . . . . ?
Fe1 N4 C15 C16 177.2(4) . . . . ?
C14 C15 C16 C17 -173.3(7) . . . . ?
N4 C15 C16 C17 0.2(7) . . . . ?
C15 C16 C17 C18 0.7(7) . . . . ?
C15 N4 C18 C19 -174.5(6) . . . . ?
Fe1 N4 C18 C19 8.1(11) . . . . ?
C15 N4 C18 C17 1.5(7) . . . . ?
Fe1 N4 C18 C17 -175.9(5) . . . . ?
C16 C17 C18 N4 -1.4(7) . . . . ?
C16 C17 C18 C19 174.8(6) . . . . ?
N4 C18 C19 C20 -5.2(11) . . . . ?
C17 C18 C19 C20 179.5(7) . . . . ?
N4 C18 C19 C33 169.4(6) . . . . ?
C17 C18 C19 C33 -5.9(9) . . . . ?
C18 C19 C20 C1 -6.5(12) . . . . ?
C33 C19 C20 C1 179.0(7) . . . . ?
C18 C19 C20 C39 168.9(6) . . . . ?
C33 C19 C20 C39 -5.5(9) . . . . ?
N1 C1 C20 C19 9.9(13) . . . . ?
C2 C1 C20 C19 -174.4(7) . . . . ?
N1 C1 C20 C39 -165.7(7) . . . . ?
C2 C1 C20 C39 10.0(10) . . . . ?
C10 C9 C21 C22 -88.0(8) . . . . ?
C8 C9 C21 C22 94.1(8) . . . . ?
C10 C9 C21 C26 96.8(7) . . . . ?
C8 C9 C21 C26 -81.1(8) . . . . ?
C26 C21 C22 C23 -1.6(10) . . . . ?
C9 C21 C22 C23 -177.0(6) . . . . ?
C21 C22 C23 C24 1.1(12) . . . . ?
C22 C23 C24 C25 0.4(13) . . . . ?
C23 C24 C25 C26 -1.4(14) . . . . ?
C24 C25 C26 C21 0.8(12) . . . . ?
C22 C21 C26 C25 0.7(11) . . . . ?
C9 C21 C26 C25 176.1(7) . . . . ?
C9 C10 C27 C32 -94.0(7) . . . . ?
C11 C10 C27 C32 84.4(7) . . . . ?
C9 C10 C27 C28 88.3(8) . . . . ?
C11 C10 C27 C28 -93.3(7) . . . . ?
C32 C27 C28 C29 1.9(10) . . . . ?
C10 C27 C28 C29 179.6(6) . . . . ?
C27 C28 C29 C30 -0.1(12) . . . . ?
C28 C29 C30 C31 -1.8(12) . . . . ?
C29 C30 C31 C32 1.8(12) . . . . ?
C28 C27 C32 C31 -1.8(11) . . . . ?
C10 C27 C32 C31 -179.6(7) . . . . ?
C30 C31 C32 C27 0.0(12) . . . . ?
C20 C19 C33 C38 103.4(8) . . . . ?
C18 C19 C33 C38 -72.0(8) . . . . ?
C20 C19 C33 C34 -78.4(8) . . . . ?
C18 C19 C33 C34 106.2(7) . . . . ?
C38 C33 C34 C35 -0.5(11) . . . . ?
C19 C33 C34 C35 -178.7(7) . . . . ?
C33 C34 C35 C36 0.8(14) . . . . ?
C34 C35 C36 C37 -1.1(16) . . . . ?
C35 C36 C37 C38 0.9(16) . . . . ?
C34 C33 C38 C37 0.4(11) . . . . ?
C19 C33 C38 C37 178.6(7) . . . . ?
C36 C37 C38 C33 -0.6(13) . . . . ?
C19 C20 C39 C44 -88.2(8) . . . . ?
C1 C20 C39 C44 88.1(8) . . . . ?
C19 C20 C39 C40 94.4(8) . . . . ?
C1 C20 C39 C40 -89.3(8) . . . . ?
C44 C39 C40 C41 0.9(12) . . . . ?
C20 C39 C40 C41 178.3(8) . . . . ?
C39 C40 C41 C42 0.1(14) . . . . ?
C40 C41 C42 C43 -0.7(15) . . . . ?
C41 C42 C43 C44 0.4(14) . . . . ?
C40 C39 C44 C43 -1.3(11) . . . . ?
C20 C39 C44 C43 -178.7(7) . . . . ?
C42 C43 C44 C39 0.6(13) . . . . ?
C49 N6 C45 C46 -0.1(3) . . . . ?
Fe1 N6 C45 C46 -178.0(6) . . . . ?
N6 C45 C46 C47 -0.1(3) . . . . ?
C45 C46 C47 C48 0.0(7) . . . . ?
C46 C47 C48 C49 0.3(9) . . . . ?
C45 N6 C49 C48 0.4(7) . . . . ?
Fe1 N6 C49 C48 178.2(6) . . . . ?
C47 C48 C49 N6 -0.5(9) . . . . ?
C54 N7 C50 C51 0.1(3) . . . . ?
Fe1 N7 C50 C51 -172.1(17) . . . . ?
N7 C50 C51 C52 0.0(3) . . . . ?
C50 C51 C52 C53 0.0(7) . . . . ?
C51 C52 C53 C54 -0.2(10) . . . . ?
C50 N7 C54 C53 -0.3(8) . . . . ?
Fe1 N7 C54 C53 172.2(16) . . . . ?
C52 C53 C54 N7 0.4(10) . . . . ?

_refine_diff_density_max         0.578
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.083



