#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/83/7008368.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7008368
loop_
_publ_author_name
'Elhaik, Jerome'
'Evans, David J.'
'Kilner, Colin A.'
'Halcrow, Malcolm A.'
_publ_section_title
;
 A structural, magnetic and Mössbauer spectroscopic study of an
 unusual angular Jahn-Teller distortion in a series of high-spin
 iron(II) complexes.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1693
_journal_page_last               1700
_journal_paper_doi               10.1039/b502175h
_journal_year                    2005
_chemical_formula_moiety
'C34 H42 Fe N10, 2[P F6], 0.5 [C4 H10 O], 0.59[C2 H3 N]'
_chemical_formula_sum            'C37.17 H48.76 F12 Fe N10.59 O0.5 P2'
_chemical_formula_weight         997.75
_chemical_name_systematic
;
Bis[2,6-bis(3-isopropylpyrazol-1-yl)pyridine]iron(II) dihexafluorophosphate
hemi-diethyl ether acetonitrile solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.5942(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   22.7463(1)
_cell_length_b                   13.2037(1)
_cell_length_c                   63.9493(3)
_cell_measurement_reflns_used    165650
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.01
_cell_volume                     18814.34(19)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       78
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            165650
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_F_000             8223
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.935
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2339
_refine_ls_number_reflns         36173
_refine_ls_number_restraints     231
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0984P)²+45.8141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1979
_refine_ls_wR_factor_ref         0.2285
_reflns_number_gt                23679
_reflns_number_total             36173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b502175h.txt
_cod_data_source_block           c:\datasets\leeds\mh49\mh49
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        18814.36(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C37.17 H48.76 F12 Fe N10.59 O0.50 P2'
_cod_database_code               7008368
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.59484(3) 0.50981(5) 0.307735(10) 0.03006(14) Uani 1 1 d . . .
N2A N 0.50644(15) 0.4491(3) 0.30303(6) 0.0324(8) Uani 1 1 d . . .
C3A C 0.47082(18) 0.4488(3) 0.28375(8) 0.0341(10) Uani 1 1 d . . .
C4A C 0.4099(2) 0.4304(4) 0.28017(9) 0.0431(12) Uani 1 1 d . . .
H4A H 0.3858 0.4314 0.2662 0.052 Uiso 1 1 calc R . .
C5A C 0.3862(2) 0.4104(4) 0.29774(10) 0.0521(14) Uani 1 1 d . . .
H5A H 0.3445 0.3968 0.2959 0.062 Uiso 1 1 calc R . .
C6A C 0.4215(2) 0.4095(4) 0.31827(9) 0.0474(13) Uani 1 1 d . . .
H6A H 0.4049 0.3956 0.3305 0.057 Uiso 1 1 calc R . .
C7A C 0.4816(2) 0.4298(3) 0.31985(8) 0.0352(10) Uani 1 1 d . . .
N8A N 0.50167(15) 0.4744(3) 0.26751(6) 0.0326(8) Uani 1 1 d . . .
N9A N 0.56029(15) 0.5068(3) 0.27302(6) 0.0329(8) Uani 1 1 d . . .
C10A C 0.5778(2) 0.5211(3) 0.25472(8) 0.0365(10) Uani 1 1 d . . .
C11A C 0.5306(2) 0.4999(4) 0.23745(8) 0.0409(11) Uani 1 1 d . . .
H11A H 0.5315 0.5053 0.2227 0.049 Uiso 1 1 calc R . .
C12A C 0.4838(2) 0.4704(4) 0.24607(8) 0.0401(11) Uani 1 1 d . . .
H12A H 0.4453 0.4505 0.2384 0.048 Uiso 1 1 calc R . .
C13A C 0.6408(2) 0.5538(4) 0.25422(8) 0.0448(12) Uani 1 1 d . . .
H13A H 0.6625 0.5663 0.2692 0.054 Uiso 1 1 calc R . .
C14A C 0.6414(3) 0.6510(5) 0.24157(11) 0.0709(18) Uani 1 1 d . . .
H14A H 0.6214 0.6394 0.2267 0.106 Uiso 1 1 calc R . .
H14B H 0.6829 0.6721 0.2421 0.106 Uiso 1 1 calc R . .
H14C H 0.6201 0.7042 0.2478 0.106 Uiso 1 1 calc R . .
C15A C 0.6725(3) 0.4663(6) 0.24494(12) 0.078(2) Uani 1 1 d . . .
H15A H 0.6769 0.4085 0.2547 0.117 Uiso 1 1 calc R . .
H15B H 0.7122 0.4887 0.2431 0.117 Uiso 1 1 calc R . .
H15C H 0.6484 0.4460 0.2311 0.117 Uiso 1 1 calc R . .
N16A N 0.52257(17) 0.4366(3) 0.33932(6) 0.0396(9) Uiso 1 1 d . . .
N17A N 0.57919(17) 0.4722(3) 0.33934(6) 0.0382(9) Uiso 1 1 d . . .
C18A C 0.6061(2) 0.4756(4) 0.35967(9) 0.0496(13) Uiso 1 1 d . . .
C19A C 0.5677(3) 0.4386(5) 0.37282(11) 0.0644(16) Uiso 1 1 d . . .
H19A H 0.5768 0.4309 0.3879 0.077 Uiso 1 1 calc R . .
C20A C 0.5156(3) 0.4167(5) 0.35949(9) 0.0582(15) Uani 1 1 d . . .
H20A H 0.4802 0.3919 0.3635 0.070 Uiso 1 1 calc R . .
C21A C 0.6679(3) 0.5193(5) 0.36635(9) 0.0580(15) Uani 1 1 d . . .
H21A H 0.6913 0.5045 0.3550 0.070 Uiso 1 1 calc R . .
C22A C 0.7001(3) 0.4728(6) 0.38707(11) 0.078(2) Uani 1 1 d . . .
H22A H 0.6785 0.4893 0.3984 0.117 Uiso 1 1 calc R . .
H22B H 0.7410 0.4999 0.3908 0.117 Uiso 1 1 calc R . .
H22C H 0.7018 0.3991 0.3855 0.117 Uiso 1 1 calc R . .
C23A C 0.6648(3) 0.6337(5) 0.36910(10) 0.0681(17) Uani 1 1 d . . .
H23A H 0.6412 0.6637 0.3561 0.102 Uiso 1 1 calc R . .
H23B H 0.7054 0.6619 0.3718 0.102 Uiso 1 1 calc R . .
H23C H 0.6457 0.6489 0.3812 0.102 Uiso 1 1 calc R . .
N24A N 0.67964(15) 0.5831(3) 0.31210(6) 0.0322(8) Uani 1 1 d . . .
C25A C 0.72938(19) 0.5300(4) 0.31221(8) 0.0375(11) Uani 1 1 d . . .
C26A C 0.7863(2) 0.5710(4) 0.31688(9) 0.0471(13) Uani 1 1 d . . .
H26A H 0.8210 0.5310 0.3169 0.057 Uiso 1 1 calc R . .
C27A C 0.7902(2) 0.6738(4) 0.32155(9) 0.0522(14) Uani 1 1 d . . .
H27A H 0.8285 0.7051 0.3249 0.063 Uiso 1 1 calc R . .
C28A C 0.7398(2) 0.7312(4) 0.32141(9) 0.0502(13) Uani 1 1 d . . .
H28A H 0.7425 0.8015 0.3246 0.060 Uiso 1 1 calc R . .
C29A C 0.68488(19) 0.6824(4) 0.31635(7) 0.0355(10) Uani 1 1 d . . .
N30A N 0.71812(16) 0.4271(3) 0.30715(7) 0.0413(10) Uani 1 1 d . . .
N31A N 0.66083(15) 0.3903(3) 0.30491(6) 0.0339(8) Uani 1 1 d . . .
C32A C 0.6633(2) 0.2936(3) 0.29976(8) 0.0407(11) Uani 1 1 d . . .
C33A C 0.7223(2) 0.2688(5) 0.29815(12) 0.075(2) Uani 1 1 d . . .
H33A H 0.7363 0.2046 0.2945 0.089 Uiso 1 1 calc R . .
C34A C 0.7557(2) 0.3545(5) 0.30281(12) 0.074(2) Uani 1 1 d . . .
H34A H 0.7974 0.3618 0.3030 0.088 Uiso 1 1 calc R . .
C35A C 0.6085(2) 0.2281(4) 0.29527(9) 0.0432(12) Uani 1 1 d . . .
H35A H 0.5791 0.2556 0.3035 0.052 Uiso 1 1 calc R . .
C36A C 0.5797(3) 0.2319(4) 0.27177(10) 0.0605(16) Uani 1 1 d . . .
H36A H 0.5731 0.3026 0.2673 0.091 Uiso 1 1 calc R . .
H36B H 0.5411 0.1962 0.2694 0.091 Uiso 1 1 calc R . .
H36C H 0.6062 0.1993 0.2634 0.091 Uiso 1 1 calc R . .
C37A C 0.6239(2) 0.1196(4) 0.30282(10) 0.0531(14) Uani 1 1 d . . .
H37A H 0.6508 0.0895 0.2943 0.080 Uiso 1 1 calc R . .
H37B H 0.5870 0.0795 0.3011 0.080 Uiso 1 1 calc R . .
H37C H 0.6439 0.1202 0.3179 0.080 Uiso 1 1 calc R . .
N38A N 0.62985(16) 0.7306(3) 0.31569(6) 0.0370(9) Uani 1 1 d . . .
N39A N 0.57797(16) 0.6730(3) 0.31156(6) 0.0335(8) Uani 1 1 d . . .
C40A C 0.5337(2) 0.7384(3) 0.31249(8) 0.0370(10) Uani 1 1 d . . .
C41A C 0.5570(2) 0.8372(4) 0.31717(9) 0.0453(12) Uani 1 1 d . . .
H41A H 0.5350 0.8968 0.3188 0.054 Uiso 1 1 calc R . .
C42A C 0.6172(2) 0.8293(4) 0.31893(8) 0.0467(12) Uani 1 1 d . . .
H42A H 0.6454 0.8830 0.3219 0.056 Uiso 1 1 calc R . .
C43A C 0.4698(2) 0.7051(4) 0.30843(9) 0.0441(12) Uani 1 1 d . . .
H43A H 0.4689 0.6296 0.3095 0.053 Uiso 1 1 calc R . .
C44A C 0.4369(3) 0.7491(6) 0.32485(13) 0.088(2) Uani 1 1 d . . .
H44A H 0.4545 0.7222 0.3390 0.132 Uiso 1 1 calc R . .
H44B H 0.3944 0.7305 0.3211 0.132 Uiso 1 1 calc R . .
H44C H 0.4407 0.8231 0.3250 0.132 Uiso 1 1 calc R . .
C45A C 0.4391(3) 0.7348(8) 0.28621(12) 0.110(3) Uani 1 1 d . . .
H45A H 0.4341 0.8085 0.2854 0.165 Uiso 1 1 calc R . .
H45B H 0.3996 0.7023 0.2827 0.165 Uiso 1 1 calc R . .
H45C H 0.4635 0.7130 0.2760 0.165 Uiso 1 1 calc R . .
Fe1B Fe 0.70630(3) 1.00114(5) 0.443180(10) 0.03539(15) Uani 1 1 d . . .
N2B N 0.76728(17) 0.9311(3) 0.42629(6) 0.0378(9) Uani 1 1 d . . .
C3B C 0.7643(2) 0.8322(4) 0.42205(8) 0.0418(11) Uani 1 1 d . . .
C4B C 0.8008(3) 0.7845(4) 0.41049(9) 0.0549(14) Uani 1 1 d . . .
H4B H 0.7970 0.7141 0.4074 0.066 Uiso 1 1 calc R . .
C5B C 0.8431(3) 0.8423(5) 0.40352(10) 0.0658(17) Uani 1 1 d . . .
H5B H 0.8693 0.8111 0.3956 0.079 Uiso 1 1 calc R . .
C6B C 0.8484(2) 0.9459(4) 0.40776(9) 0.0526(14) Uani 1 1 d . . .
H6B H 0.8777 0.9863 0.4030 0.063 Uiso 1 1 calc R . .
C7B C 0.8087(2) 0.9864(4) 0.41924(8) 0.0415(11) Uani 1 1 d . . .
N8B N 0.71963(18) 0.7823(3) 0.43052(7) 0.0419(10) Uani 1 1 d . . .
N9B N 0.68201(18) 0.8379(3) 0.44038(6) 0.0397(9) Uani 1 1 d . . .
C10B C 0.6434(2) 0.7711(4) 0.44592(8) 0.0434(12) Uani 1 1 d . . .
C11B C 0.6568(2) 0.6724(4) 0.43947(9) 0.0503(13) Uani 1 1 d . . .
H11B H 0.6363 0.6114 0.4413 0.060 Uiso 1 1 calc R . .
C12B C 0.7050(2) 0.6830(4) 0.43016(9) 0.0494(13) Uani 1 1 d . . .
H12B H 0.7250 0.6299 0.4244 0.059 Uiso 1 1 calc R . .
C13B C 0.5962(2) 0.8033(4) 0.45797(10) 0.0531(14) Uani 1 1 d . . .
H13B H 0.5829 0.8733 0.4533 0.064 Uiso 1 1 calc R . .
C14B C 0.5413(3) 0.7335(5) 0.45359(13) 0.076(2) Uani 1 1 d . . .
H14D H 0.5245 0.7321 0.4382 0.114 Uiso 1 1 calc R . .
H14E H 0.5109 0.7589 0.4612 0.114 Uiso 1 1 calc R . .
H14F H 0.5533 0.6649 0.4585 0.114 Uiso 1 1 calc R . .
C15B C 0.6233(3) 0.8061(5) 0.48186(10) 0.0720(18) Uani 1 1 d . . .
H15D H 0.6329 0.7370 0.4871 0.108 Uiso 1 1 calc R . .
H15E H 0.5943 0.8361 0.4895 0.108 Uiso 1 1 calc R . .
H15F H 0.6600 0.8470 0.4843 0.108 Uiso 1 1 calc R . .
N16B N 0.80720(17) 1.0894(3) 0.42482(7) 0.0412(9) Uani 1 1 d . . .
N17B N 0.76428(17) 1.1204(3) 0.43567(6) 0.0387(9) Uani 1 1 d . . .
C18B C 0.7736(2) 1.2191(4) 0.43937(8) 0.0423(11) Uani 1 1 d . . .
C19B C 0.8228(2) 1.2506(4) 0.43070(10) 0.0589(15) Uani 1 1 d . . .
H19B H 0.8386 1.3173 0.4310 0.071 Uiso 1 1 calc R . .
C20B C 0.8432(2) 1.1675(4) 0.42187(10) 0.0583(15) Uani 1 1 d . . .
H20B H 0.8765 1.1647 0.4150 0.070 Uiso 1 1 calc R . .
C21B C 0.7354(2) 1.2754(4) 0.45183(9) 0.0474(13) Uani 1 1 d . . .
H21B H 0.6988 1.2340 0.4521 0.057 Uiso 1 1 calc R . .
C22B C 0.7155(2) 1.3775(4) 0.44153(9) 0.0508(13) Uani 1 1 d . . .
H22D H 0.7509 1.4201 0.4415 0.076 Uiso 1 1 calc R . .
H22E H 0.6889 1.4112 0.4496 0.076 Uiso 1 1 calc R . .
H22F H 0.6941 1.3668 0.4268 0.076 Uiso 1 1 calc R . .
C23B C 0.7702(3) 1.2886(4) 0.47505(9) 0.0603(15) Uani 1 1 d . . .
H23D H 0.7826 1.2221 0.4812 0.090 Uiso 1 1 calc R . .
H23E H 0.7442 1.3215 0.4835 0.090 Uiso 1 1 calc R . .
H23F H 0.8057 1.3307 0.4752 0.090 Uiso 1 1 calc R . .
N24B N 0.64425(17) 1.0596(3) 0.46104(6) 0.0355(9) Uani 1 1 d . . .
C25B C 0.5881(2) 1.0842(3) 0.45125(7) 0.0356(10) Uani 1 1 d . . .
C26B C 0.5442(2) 1.1116(4) 0.46199(8) 0.0444(12) Uani 1 1 d . . .
H26B H 0.5047 1.1277 0.4547 0.053 Uiso 1 1 calc R . .
C27B C 0.5601(2) 1.1148(4) 0.48413(9) 0.0502(13) Uani 1 1 d . . .
H27B H 0.5310 1.1334 0.4922 0.060 Uiso 1 1 calc R . .
C28B C 0.6175(2) 1.0915(4) 0.49457(8) 0.0480(13) Uani 1 1 d . . .
H28B H 0.6285 1.0940 0.5097 0.058 Uiso 1 1 calc R . .
C29B C 0.6586(2) 1.0645(3) 0.48234(8) 0.0387(11) Uani 1 1 d . . .
N30B N 0.58016(16) 1.0782(3) 0.42881(6) 0.0371(9) Uani 1 1 d . . .
N31B N 0.62923(17) 1.0551(3) 0.42003(6) 0.0370(9) Uani 1 1 d . . .
C32B C 0.6108(2) 1.0669(4) 0.39920(7) 0.0399(11) Uani 1 1 d . . .
C33B C 0.5500(2) 1.0967(4) 0.39439(9) 0.0507(13) Uani 1 1 d . . .
H33B H 0.5262 1.1093 0.3806 0.061 Uiso 1 1 calc R . .
C34B C 0.5325(2) 1.1039(4) 0.41342(8) 0.0493(13) Uani 1 1 d . . .
H34B H 0.4939 1.1233 0.4155 0.059 Uiso 1 1 calc R . .
C35B C 0.6531(2) 1.0516(4) 0.38430(8) 0.0480(13) Uani 1 1 d . . .
H35B H 0.6949 1.0508 0.3930 0.058 Uiso 1 1 calc R . .
C36B C 0.6412(3) 0.9492(6) 0.37321(12) 0.082(2) Uani 1 1 d . . .
H36D H 0.6424 0.8959 0.3839 0.122 Uiso 1 1 calc R . .
H36E H 0.6721 0.9359 0.3648 0.122 Uiso 1 1 calc R . .
H36F H 0.6016 0.9500 0.3637 0.122 Uiso 1 1 calc R . .
C37B C 0.6486(3) 1.1381(6) 0.36832(10) 0.076(2) Uani 1 1 d . . .
H37D H 0.6087 1.1378 0.3590 0.113 Uiso 1 1 calc R . .
H37E H 0.6792 1.1295 0.3596 0.113 Uiso 1 1 calc R . .
H37F H 0.6550 1.2026 0.3760 0.113 Uiso 1 1 calc R . .
N38B N 0.71851(18) 1.0393(3) 0.49054(6) 0.0399(9) Uani 1 1 d . A .
N39B N 0.75391(18) 1.0051(3) 0.47698(6) 0.0405(9) Uani 1 1 d . A .
C40B C 0.8084(2) 0.9953(4) 0.48853(8) 0.0435(11) Uani 1 1 d D . .
C41B C 0.8089(2) 1.0227(4) 0.50996(8) 0.0482(13) Uani 1 1 d . A .
H41B H 0.8424 1.0216 0.5215 0.058 Uiso 1 1 calc R . .
C42B C 0.7520(2) 1.0506(4) 0.51063(8) 0.0451(12) Uani 1 1 d . . .
H42B H 0.7380 1.0738 0.5228 0.054 Uiso 1 1 calc R A .
C43B C 0.8598(7) 0.9573(14) 0.4791(4) 0.061(14) Uani 0.63 1 d PD A 1
H43B H 0.8480 0.9617 0.4632 0.073 Uiso 0.63 1 calc PR A 1
C44B C 0.8725(8) 0.8466(10) 0.4853(4) 0.104(7) Uani 0.63 1 d PD A 1
H44D H 0.9063 0.8224 0.4793 0.156 Uiso 0.63 1 calc PR A 1
H44E H 0.8368 0.8057 0.4797 0.156 Uiso 0.63 1 calc PR A 1
H44F H 0.8824 0.8406 0.5009 0.156 Uiso 0.63 1 calc PR A 1
C45B C 0.9157(6) 1.0213(15) 0.4864(4) 0.096(6) Uani 0.63 1 d PD A 1
H45D H 0.9486 0.9944 0.4803 0.144 Uiso 0.63 1 calc PR A 1
H45E H 0.9271 1.0193 0.5020 0.144 Uiso 0.63 1 calc PR A 1
H45F H 0.9074 1.0914 0.4817 0.144 Uiso 0.63 1 calc PR A 1
C43E C 0.8602(10) 0.9604(18) 0.4787(6) 0.044(18) Uiso 0.37 1 d PD A 2
H43E H 0.8450 0.9465 0.4632 0.053 Uiso 0.37 1 calc PR A 2
C44E C 0.8870(11) 0.8631(16) 0.4896(6) 0.066(7) Uiso 0.37 1 d PD A 2
H44G H 0.9198 0.8399 0.4830 0.099 Uiso 0.37 1 calc PR A 2
H44H H 0.8559 0.8107 0.4881 0.099 Uiso 0.37 1 calc PR A 2
H44I H 0.9025 0.8764 0.5048 0.099 Uiso 0.37 1 calc PR A 2
C45E C 0.9085(9) 1.042(2) 0.4810(5) 0.060(7) Uiso 0.37 1 d PD A 2
H45G H 0.9410 1.0191 0.4742 0.090 Uiso 0.37 1 calc PR A 2
H45H H 0.9245 1.0544 0.4962 0.090 Uiso 0.37 1 calc PR A 2
H45I H 0.8911 1.1045 0.4742 0.090 Uiso 0.37 1 calc PR A 2
Fe1C Fe 0.20438(3) 0.50319(5) 0.442607(10) 0.03467(15) Uani 1 1 d . . .
N2C N 0.26989(17) 0.5700(3) 0.42703(6) 0.0378(9) Uani 1 1 d . . .
C3C C 0.2692(2) 0.6699(4) 0.42322(8) 0.0399(11) Uani 1 1 d . . .
C4C C 0.3102(2) 0.7169(4) 0.41316(8) 0.0494(13) Uani 1 1 d . . .
H4C H 0.3081 0.7876 0.4103 0.059 Uiso 1 1 calc R . .
C5C C 0.3541(2) 0.6577(4) 0.40739(9) 0.0540(14) Uani 1 1 d . . .
H5C H 0.3834 0.6881 0.4007 0.065 Uiso 1 1 calc R . .
C6C C 0.3561(2) 0.5536(4) 0.41118(8) 0.0473(12) Uani 1 1 d . . .
H6C H 0.3857 0.5116 0.4070 0.057 Uiso 1 1 calc R . .
C7C C 0.3128(2) 0.5146(4) 0.42130(7) 0.0378(11) Uani 1 1 d . . .
N8C N 0.22294(18) 0.7211(3) 0.43060(6) 0.0404(9) Uani 1 1 d . B .
N9C N 0.18254(17) 0.6655(3) 0.43921(6) 0.0376(9) Uani 1 1 d . B .
C10C C 0.1424(2) 0.7322(4) 0.44327(8) 0.0409(11) Uani 1 1 d D . .
C11C C 0.1577(2) 0.8314(4) 0.43749(9) 0.0465(12) Uani 1 1 d . B .
H11C H 0.1366 0.8924 0.4388 0.056 Uiso 1 1 calc R . .
C12C C 0.2083(2) 0.8210(4) 0.42972(8) 0.0454(12) Uani 1 1 d . . .
H12C H 0.2298 0.8740 0.4246 0.055 Uiso 1 1 calc R B .
C13C C 0.0903(4) 0.7010(10) 0.4531(2) 0.052(8) Uani 0.75 1 d PD B 1
H13C H 0.0780 0.6311 0.4480 0.062 Uiso 0.75 1 calc PR B 1
C14C C 0.1089(4) 0.6984(7) 0.47733(13) 0.070(2) Uani 0.75 1 d PD B 1
H14G H 0.0745 0.6779 0.4835 0.104 Uiso 0.75 1 calc PR B 1
H14H H 0.1224 0.7659 0.4826 0.104 Uiso 0.75 1 calc PR B 1
H14I H 0.1417 0.6497 0.4815 0.104 Uiso 0.75 1 calc PR B 1
C15C C 0.0352(3) 0.7715(7) 0.44688(19) 0.087(3) Uani 0.75 1 d PD B 1
H15G H 0.0029 0.7473 0.4537 0.130 Uiso 0.75 1 calc PR B 1
H15H H 0.0215 0.7713 0.4313 0.130 Uiso 0.75 1 calc PR B 1
H15I H 0.0464 0.8406 0.4517 0.130 Uiso 0.75 1 calc PR B 1
C13E C 0.0882(10) 0.695(3) 0.4517(4) 0.05(2) Uiso 0.25 1 d PD B 2
H13E H 0.0945 0.6238 0.4571 0.056 Uiso 0.25 1 calc PR B 2
C14E C 0.0791(9) 0.7673(18) 0.4695(3) 0.055(6) Uiso 0.25 1 d PD B 2
H14J H 0.0445 0.7451 0.4753 0.082 Uiso 0.25 1 calc PR B 2
H14K H 0.0719 0.8358 0.4637 0.082 Uiso 0.25 1 calc PR B 2
H14L H 0.1151 0.7672 0.4808 0.082 Uiso 0.25 1 calc PR B 2
C15E C 0.0355(8) 0.701(3) 0.4327(4) 0.093(9) Uiso 0.25 1 d PD B 2
H15J H -0.0011 0.6775 0.4371 0.140 Uiso 0.25 1 calc PR B 2
H15K H 0.0436 0.6573 0.4212 0.140 Uiso 0.25 1 calc PR B 2
H15L H 0.0302 0.7708 0.4277 0.140 Uiso 0.25 1 calc PR B 2
N16C N 0.30874(17) 0.4111(3) 0.42654(6) 0.0391(9) Uani 1 1 d . . .
N17C N 0.26044(16) 0.3805(3) 0.43480(6) 0.0360(9) Uani 1 1 d . . .
C18C C 0.2685(2) 0.2820(4) 0.43843(8) 0.0424(11) Uani 1 1 d . . .
C19C C 0.3219(2) 0.2496(4) 0.43247(9) 0.0515(14) Uani 1 1 d . . .
H19C H 0.3375 0.1826 0.4334 0.062 Uiso 1 1 calc R . .
C20C C 0.3465(2) 0.3331(4) 0.42518(9) 0.0492(13) Uani 1 1 d . . .
H20C H 0.3830 0.3361 0.4201 0.059 Uiso 1 1 calc R . .
C21C C 0.2253(2) 0.2240(4) 0.44872(9) 0.0477(13) Uani 1 1 d . . .
H21C H 0.1873 0.2640 0.4471 0.057 Uiso 1 1 calc R . .
C22C C 0.2103(2) 0.1214(4) 0.43829(10) 0.0542(14) Uani 1 1 d . . .
H22G H 0.1914 0.1309 0.4232 0.081 Uiso 1 1 calc R . .
H22H H 0.1825 0.0854 0.4456 0.081 Uiso 1 1 calc R . .
H22I H 0.2472 0.0817 0.4393 0.081 Uiso 1 1 calc R . .
C23C C 0.2516(3) 0.2127(4) 0.47259(10) 0.0640(17) Uani 1 1 d . . .
H23G H 0.2866 0.1679 0.4746 0.096 Uiso 1 1 calc R . .
H23H H 0.2212 0.1836 0.4797 0.096 Uiso 1 1 calc R . .
H23I H 0.2637 0.2793 0.4787 0.096 Uiso 1 1 calc R . .
N24C N 0.14199(17) 0.4432(3) 0.45997(6) 0.0356(9) Uani 1 1 d . . .
C25C C 0.1552(2) 0.4380(4) 0.48129(8) 0.0383(11) Uani 1 1 d . . .
C26C C 0.1142(2) 0.4096(4) 0.49329(9) 0.0494(13) Uani 1 1 d . . .
H26C H 0.1247 0.4072 0.5084 0.059 Uiso 1 1 calc R . .
C27C C 0.0573(2) 0.3848(5) 0.48257(9) 0.0539(14) Uani 1 1 d . . .
H27C H 0.0277 0.3665 0.4905 0.065 Uiso 1 1 calc R . .
C28C C 0.0426(2) 0.3861(4) 0.46058(9) 0.0470(13) Uani 1 1 d . . .
H28C H 0.0038 0.3670 0.4531 0.056 Uiso 1 1 calc R . .
C29C C 0.0866(2) 0.4161(4) 0.44997(8) 0.0403(11) Uani 1 1 d . . .
N30C N 0.07928(16) 0.4215(3) 0.42763(6) 0.0407(9) Uani 1 1 d . . .
N31C N 0.12768(16) 0.4516(3) 0.41911(6) 0.0400(9) Uani 1 1 d . . .
C32C C 0.1099(2) 0.4410(5) 0.39818(8) 0.0500(13) Uani 1 1 d . . .
C33C C 0.0505(2) 0.4052(5) 0.39315(9) 0.0624(17) Uani 1 1 d . . .
H33C H 0.0273 0.3925 0.3793 0.075 Uiso 1 1 calc R . .
C34C C 0.0332(2) 0.3927(5) 0.41191(9) 0.0562(15) Uani 1 1 d . . .
H34C H -0.0047 0.3680 0.4138 0.067 Uiso 1 1 calc R . .
C35C C 0.1519(3) 0.4657(6) 0.38362(9) 0.0645(17) Uani 1 1 d . . .
H35C H 0.1938 0.4628 0.3922 0.077 Uiso 1 1 calc R . .
C36C C 0.1464(3) 0.3887(6) 0.36576(10) 0.079(2) Uani 1 1 d . . .
H36G H 0.1546 0.3208 0.3718 0.119 Uiso 1 1 calc R . .
H36H H 0.1755 0.4048 0.3568 0.119 Uiso 1 1 calc R . .
H36I H 0.1057 0.3908 0.3571 0.119 Uiso 1 1 calc R . .
C37C C 0.1406(3) 0.5722(6) 0.37479(12) 0.089(2) Uani 1 1 d . . .
H37G H 0.1002 0.5760 0.3658 0.133 Uiso 1 1 calc R . .
H37H H 0.1704 0.5890 0.3662 0.133 Uiso 1 1 calc R . .
H37I H 0.1437 0.6204 0.3866 0.133 Uiso 1 1 calc R . .
N38C N 0.21534(17) 0.4644(3) 0.48994(6) 0.0378(9) Uani 1 1 d . . .
N39C N 0.25109(17) 0.4979(3) 0.47646(6) 0.0380(9) Uani 1 1 d . . .
C40C C 0.3060(2) 0.5060(4) 0.48834(8) 0.0410(11) Uani 1 1 d . . .
C41C C 0.3054(2) 0.4774(4) 0.50949(8) 0.0446(12) Uani 1 1 d . . .
H41C H 0.3387 0.4767 0.5212 0.054 Uiso 1 1 calc R . .
C42C C 0.2485(2) 0.4513(4) 0.50992(8) 0.0439(12) Uani 1 1 d . . .
H42C H 0.2341 0.4280 0.5220 0.053 Uiso 1 1 calc R . .
C43C C 0.3580(2) 0.5428(5) 0.47935(9) 0.0536(14) Uani 1 1 d . . .
H43C H 0.3455 0.5441 0.4634 0.064 Uiso 1 1 calc R . .
C44C C 0.4112(3) 0.4718(6) 0.48518(14) 0.092(2) Uani 1 1 d . . .
H44J H 0.4239 0.4688 0.5007 0.137 Uiso 1 1 calc R . .
H44K H 0.4444 0.4969 0.4789 0.137 Uiso 1 1 calc R . .
H44L H 0.3996 0.4040 0.4796 0.137 Uiso 1 1 calc R . .
C45C C 0.3752(4) 0.6507(6) 0.48701(14) 0.094(2) Uani 1 1 d . . .
H45J H 0.3409 0.6959 0.4823 0.141 Uiso 1 1 calc R . .
H45K H 0.4092 0.6737 0.4810 0.141 Uiso 1 1 calc R . .
H45L H 0.3864 0.6515 0.5026 0.141 Uiso 1 1 calc R . .
Fe1D Fe 0.09701(3) 0.05972(5) 0.307117(11) 0.03340(15) Uani 1 1 d . . .
N2D N 0.18208(15) -0.0103(3) 0.30819(6) 0.0332(8) Uani 1 1 d . . .
C3D C 0.23085(19) 0.0464(4) 0.30788(8) 0.0359(10) Uani 1 1 d . . .
C4D C 0.2872(2) 0.0061(4) 0.30849(9) 0.0482(13) Uani 1 1 d . . .
H4D H 0.3211 0.0479 0.3085 0.058 Uiso 1 1 calc R . .
C5D C 0.2914(2) -0.0973(4) 0.30913(10) 0.0563(15) Uani 1 1 d . . .
H5D H 0.3293 -0.1282 0.3093 0.068 Uiso 1 1 calc R . .
C6D C 0.2422(2) -0.1581(4) 0.30950(9) 0.0488(13) Uani 1 1 d . . .
H6D H 0.2455 -0.2298 0.3100 0.059 Uiso 1 1 calc R . .
C7D C 0.1885(2) -0.1104(4) 0.30913(7) 0.0368(10) Uani 1 1 d . . .
N8D N 0.21841(15) 0.1504(3) 0.30554(7) 0.0383(9) Uani 1 1 d . . .
N9D N 0.16024(15) 0.1834(3) 0.30384(6) 0.0349(9) Uani 1 1 d . . .
C10D C 0.1615(2) 0.2817(4) 0.30021(8) 0.0414(11) Uani 1 1 d . . .
C11D C 0.2204(2) 0.3133(4) 0.29963(10) 0.0578(16) Uani 1 1 d . . .
H11D H 0.2332 0.3801 0.2973 0.069 Uiso 1 1 calc R . .
C12D C 0.2550(2) 0.2291(4) 0.30303(10) 0.0533(14) Uani 1 1 d . . .
H12D H 0.2970 0.2256 0.3036 0.064 Uiso 1 1 calc R . .
C13D C 0.1053(2) 0.3453(4) 0.29600(10) 0.0510(14) Uani 1 1 d . . .
H13D H 0.0760 0.3144 0.3039 0.061 Uiso 1 1 calc R . .
C14D C 0.0773(3) 0.3444(4) 0.27232(11) 0.0646(17) Uani 1 1 d . . .
H14M H 0.1041 0.3786 0.2644 0.097 Uiso 1 1 calc R . .
H14N H 0.0386 0.3797 0.2700 0.097 Uiso 1 1 calc R . .
H14O H 0.0711 0.2742 0.2674 0.097 Uiso 1 1 calc R . .
C15D C 0.1176(2) 0.4538(4) 0.30399(10) 0.0539(14) Uani 1 1 d . . .
H15M H 0.1365 0.4527 0.3192 0.081 Uiso 1 1 calc R . .
H15N H 0.0797 0.4912 0.3020 0.081 Uiso 1 1 calc R . .
H15O H 0.1445 0.4869 0.2959 0.081 Uiso 1 1 calc R . .
N16D N 0.13465(16) -0.1613(3) 0.30971(7) 0.0395(9) Uani 1 1 d . . .
N17D N 0.08360(16) -0.1066(3) 0.30968(7) 0.0386(9) Uani 1 1 d . . .
C18D C 0.0418(2) -0.1729(4) 0.31179(9) 0.0480(13) Uani 1 1 d . . .
C19D C 0.0655(2) -0.2717(4) 0.31316(9) 0.0514(14) Uani 1 1 d . . .
H19D H 0.0448 -0.3328 0.3148 0.062 Uiso 1 1 calc R . .
C20D C 0.1237(2) -0.2620(4) 0.31172(9) 0.0450(12) Uani 1 1 d . . .
H20D H 0.1518 -0.3154 0.3120 0.054 Uiso 1 1 calc R . .
C21D C -0.0211(3) -0.1401(4) 0.31178(14) 0.078(2) Uani 1 1 d . . .
H21D H -0.0203 -0.0675 0.3163 0.094 Uiso 1 1 calc R . .
C22D C -0.0473(6) -0.2006(8) 0.3270(3) 0.270(12) Uani 1 1 d . . .
H22J H -0.0911 -0.1958 0.3233 0.406 Uiso 1 1 calc R . .
H22K H -0.0330 -0.1748 0.3415 0.406 Uiso 1 1 calc R . .
H22L H -0.0351 -0.2715 0.3263 0.406 Uiso 1 1 calc R . .
C23D C -0.0583(4) -0.1481(10) 0.2898(3) 0.241(10) Uani 1 1 d . . .
H23J H -0.0672 -0.2195 0.2863 0.361 Uiso 1 1 calc R . .
H23K H -0.0361 -0.1193 0.2795 0.361 Uiso 1 1 calc R . .
H23L H -0.0959 -0.1108 0.2890 0.361 Uiso 1 1 calc R . .
N24D N 0.00967(16) 0.1212(3) 0.30522(7) 0.0386(9) Uani 1 1 d . . .
C25D C -0.0107(2) 0.1384(3) 0.32293(9) 0.0399(11) Uani 1 1 d . . .
C26D C -0.0702(2) 0.1634(4) 0.32270(10) 0.0536(14) Uani 1 1 d . . .
H26D H -0.0842 0.1756 0.3355 0.064 Uiso 1 1 calc R . .
C27D C -0.1078(2) 0.1695(4) 0.30300(11) 0.0584(16) Uani 1 1 d . . .
H27D H -0.1488 0.1861 0.3022 0.070 Uiso 1 1 calc R . .
C28D C -0.0877(2) 0.1525(4) 0.28454(11) 0.0572(15) Uani 1 1 d . . .
H28D H -0.1139 0.1576 0.2710 0.069 Uiso 1 1 calc R . .
C29D C -0.0279(2) 0.1274(4) 0.28635(9) 0.0425(12) Uani 1 1 d . . .
N30D N -0.00141(16) 0.1049(3) 0.26899(7) 0.0439(10) Uani 1 1 d . . .
N31D N 0.05709(16) 0.0713(3) 0.27289(7) 0.0393(9) Uani 1 1 d . . .
C32D C 0.0712(2) 0.0576(4) 0.25383(8) 0.0454(12) Uani 1 1 d . . .
C33D C 0.0214(2) 0.0837(4) 0.23756(9) 0.0536(14) Uani 1 1 d . . .
H33D H 0.0194 0.0817 0.2226 0.064 Uiso 1 1 calc R . .
C34D C -0.0229(2) 0.1121(4) 0.24771(9) 0.0552(15) Uani 1 1 d . . .
H34D H -0.0621 0.1333 0.2411 0.066 Uiso 1 1 calc R . .
C35D C 0.1322(2) 0.0220(4) 0.25182(9) 0.0526(14) Uani 1 1 d . . .
H35D H 0.1587 0.0228 0.2663 0.063 Uiso 1 1 calc R . .
C36D C 0.1285(3) -0.0861(5) 0.24350(11) 0.078(2) Uani 1 1 d . . .
H36J H 0.1108 -0.1296 0.2530 0.118 Uiso 1 1 calc R . .
H36K H 0.1689 -0.1105 0.2430 0.118 Uiso 1 1 calc R . .
H36L H 0.1034 -0.0880 0.2291 0.118 Uiso 1 1 calc R . .
C37D C 0.1589(3) 0.0947(6) 0.23727(11) 0.0747(19) Uani 1 1 d . . .
H37J H 0.1347 0.0919 0.2228 0.112 Uiso 1 1 calc R . .
H37K H 0.2002 0.0743 0.2370 0.112 Uiso 1 1 calc R . .
H37L H 0.1588 0.1639 0.2428 0.112 Uiso 1 1 calc R . .
N38D N 0.03293(17) 0.1251(3) 0.34155(7) 0.0426(10) Uani 1 1 d . C .
N39D N 0.08809(16) 0.0873(3) 0.33982(6) 0.0392(9) Uani 1 1 d . C .
C40D C 0.1184(2) 0.0762(4) 0.35967(9) 0.0514(13) Uani 1 1 d D . .
C41D C 0.0833(3) 0.1067(5) 0.37409(10) 0.0632(16) Uani 1 1 d . C .
H41D H 0.0946 0.1062 0.3892 0.076 Uiso 1 1 calc R . .
C42D C 0.0301(3) 0.1371(5) 0.36225(10) 0.0577(15) Uani 1 1 d . . .
H42D H -0.0032 0.1622 0.3676 0.069 Uiso 1 1 calc R C .
C43D C 0.1820(5) 0.0383(12) 0.3638(3) 0.071(9) Uani 0.63 1 d PD C 1
H43D H 0.1878 0.0004 0.3508 0.086 Uiso 0.63 1 calc PR C 1
C44D C 0.1924(5) -0.0359(9) 0.38254(17) 0.087(4) Uani 0.63 1 d PD C 1
H44M H 0.2339 -0.0603 0.3851 0.130 Uiso 0.63 1 calc PR C 1
H44N H 0.1649 -0.0934 0.3792 0.130 Uiso 0.63 1 calc PR C 1
H44O H 0.1850 -0.0015 0.3953 0.130 Uiso 0.63 1 calc PR C 1
C45D C 0.2268(4) 0.1238(8) 0.3674(3) 0.103(5) Uani 0.63 1 d PD C 1
H45M H 0.2675 0.0960 0.3700 0.155 Uiso 0.63 1 calc PR C 1
H45N H 0.2212 0.1635 0.3798 0.155 Uiso 0.63 1 calc PR C 1
H45O H 0.2207 0.1675 0.3548 0.155 Uiso 0.63 1 calc PR C 1
C43F C 0.1805(8) 0.0280(14) 0.3634(4) 0.044(10) Uiso 0.37 1 d PD C 2
H43F H 0.1978 0.0360 0.3504 0.053 Uiso 0.37 1 calc PR C 2
C44F C 0.1758(10) -0.0855(12) 0.3684(4) 0.113(8) Uiso 0.37 1 d PD C 2
H44P H 0.2159 -0.1161 0.3708 0.170 Uiso 0.37 1 calc PR C 2
H44Q H 0.1497 -0.1190 0.3564 0.170 Uiso 0.37 1 calc PR C 2
H44R H 0.1589 -0.0935 0.3813 0.170 Uiso 0.37 1 calc PR C 2
C45F C 0.2221(9) 0.0778(19) 0.3824(4) 0.120(10) Uiso 0.37 1 d PD C 2
H45P H 0.2617 0.0459 0.3845 0.180 Uiso 0.37 1 calc PR C 2
H45Q H 0.2054 0.0694 0.3952 0.180 Uiso 0.37 1 calc PR C 2
H45R H 0.2258 0.1502 0.3794 0.180 Uiso 0.37 1 calc PR C 2
P1 P 0.88497(6) 0.55677(11) 0.44406(2) 0.0459(3) Uani 1 1 d . . .
F1 F 0.9213(2) 0.4766(4) 0.43381(7) 0.1117(17) Uani 1 1 d . . .
F2 F 0.93985(14) 0.5813(3) 0.46284(5) 0.0707(10) Uani 1 1 d . . .
F3 F 0.84473(17) 0.6352(3) 0.45423(6) 0.0773(11) Uani 1 1 d . . .
F4 F 0.82774(15) 0.5347(3) 0.42558(5) 0.0662(9) Uani 1 1 d . . .
F5 F 0.86389(18) 0.4710(3) 0.45850(6) 0.0814(11) Uani 1 1 d . . .
F6 F 0.90245(16) 0.6454(3) 0.43010(6) 0.0802(11) Uani 1 1 d . . .
P2 P 0.18958(6) 0.50423(11) 0.15536(3) 0.0521(4) Uani 1 1 d . . .
F7 F 0.16394(19) 0.4689(3) 0.17556(6) 0.0912(13) Uani 1 1 d . . .
F8 F 0.19605(15) 0.6162(2) 0.16488(6) 0.0681(9) Uani 1 1 d . . .
F9 F 0.21557(17) 0.5409(3) 0.13547(6) 0.0787(11) Uani 1 1 d . . .
F10 F 0.18250(18) 0.3924(3) 0.14625(7) 0.0848(12) Uani 1 1 d . . .
F11 F 0.25607(15) 0.4791(3) 0.16810(6) 0.0763(11) Uani 1 1 d . . .
F12 F 0.12383(15) 0.5298(3) 0.14279(6) 0.0786(11) Uani 1 1 d . . .
P3 P 0.45554(5) 1.11749(10) 0.32529(2) 0.0394(3) Uani 1 1 d . . .
F13 F 0.42790(13) 1.0251(2) 0.30998(5) 0.0526(8) Uani 1 1 d . . .
F14 F 0.47985(16) 1.1671(3) 0.30609(6) 0.0782(11) Uani 1 1 d . . .
F15 F 0.48275(15) 1.2095(2) 0.34001(6) 0.0674(9) Uani 1 1 d . . .
F16 F 0.4293(2) 1.0689(3) 0.34376(6) 0.0946(14) Uani 1 1 d . . .
F17 F 0.51570(16) 1.0565(3) 0.33213(8) 0.0979(15) Uani 1 1 d . . .
F18 F 0.39449(12) 1.1790(2) 0.31796(6) 0.0603(9) Uani 1 1 d . . .
P4A P 0.2337(3) 0.6183(4) 0.26849(10) 0.047(2) Uiso 0.50 1 d PD D 1
F19A F 0.2331(3) 0.5943(5) 0.29248(9) 0.0505(18) Uiso 0.50 1 d PD D 1
F20A F 0.1779(3) 0.5369(5) 0.26104(10) 0.0474(15) Uiso 0.50 1 d PD D 1
F21A F 0.2291(4) 0.6246(7) 0.24220(11) 0.061(3) Uiso 0.50 1 d PD D 1
F22A F 0.2856(3) 0.6938(6) 0.27405(12) 0.068(2) Uiso 0.50 1 d PD D 1
F23A F 0.2782(3) 0.5243(5) 0.26726(11) 0.0651(19) Uiso 0.50 1 d PD D 1
F24A F 0.1840(3) 0.7033(6) 0.26778(13) 0.069(3) Uiso 0.50 1 d PD D 1
P4B P 0.2369(3) 0.6164(5) 0.26603(10) 0.050(2) Uiso 0.50 1 d PD E 2
F19B F 0.2539(4) 0.5986(8) 0.29184(13) 0.097(4) Uiso 0.50 1 d PD E 2
F20B F 0.2018(4) 0.5136(6) 0.26328(16) 0.107(4) Uiso 0.50 1 d PD E 2
F21B F 0.2219(4) 0.6505(7) 0.24256(12) 0.070(3) Uiso 0.50 1 d PD E 2
F22B F 0.2710(4) 0.7262(6) 0.27051(15) 0.089(3) Uiso 0.50 1 d PD E 2
F23B F 0.2971(3) 0.5665(7) 0.26376(14) 0.091(3) Uiso 0.50 1 d PD E 2
F24B F 0.1769(3) 0.6735(7) 0.27046(15) 0.078(3) Uiso 0.50 1 d PD E 2
P5 P 0.38553(6) 0.95110(10) 0.44321(2) 0.0416(3) Uani 1 1 d . . .
F25 F 0.41324(15) 0.8746(3) 0.42878(5) 0.0647(9) Uani 1 1 d . . .
F26 F 0.44194(13) 0.9385(3) 0.46224(5) 0.0608(8) Uani 1 1 d . . .
F27 F 0.35593(14) 1.0280(2) 0.45773(5) 0.0551(8) Uani 1 1 d . . .
F28 F 0.32760(13) 0.9641(2) 0.42429(5) 0.0505(7) Uani 1 1 d . . .
F29 F 0.35268(14) 0.8593(2) 0.45265(5) 0.0569(8) Uani 1 1 d . . .
F30 F 0.41584(14) 1.0451(3) 0.43369(5) 0.0605(8) Uani 1 1 d . . .
P6A P 0.5293(2) 1.3968(4) 0.43348(8) 0.0510(18) Uiso 0.50 1 d PD F 1
F31A F 0.5689(3) 1.3169(5) 0.42517(13) 0.073(2) Uiso 0.50 1 d PD F 1
F32A F 0.5694(4) 1.3926(8) 0.45671(13) 0.117(4) Uiso 0.50 1 d PD F 1
F33A F 0.4844(4) 1.4778(7) 0.44165(17) 0.096(4) Uiso 0.50 1 d PD F 1
F34A F 0.4847(3) 1.4042(7) 0.41063(11) 0.071(2) Uiso 0.50 1 d PD F 1
F35A F 0.5671(4) 1.4868(6) 0.42713(16) 0.075(4) Uiso 0.50 1 d PD F 1
F36A F 0.4870(3) 1.3071(6) 0.43895(13) 0.079(2) Uiso 0.50 1 d PD F 1
P6B P 0.5278(2) 1.4046(4) 0.43702(8) 0.0447(16) Uiso 0.50 1 d PD G 2
F31B F 0.5744(3) 1.3129(5) 0.43738(13) 0.0661(19) Uiso 0.50 1 d PD G 2
F32B F 0.5682(3) 1.4480(5) 0.45790(10) 0.0597(17) Uiso 0.50 1 d PD G 2
F33B F 0.4828(4) 1.4953(6) 0.43597(15) 0.068(3) Uiso 0.50 1 d PD G 2
F34B F 0.4895(4) 1.3639(7) 0.41428(13) 0.089(3) Uiso 0.50 1 d PD G 2
F35B F 0.5696(4) 1.4685(6) 0.42342(15) 0.065(3) Uiso 0.50 1 d PD G 2
F36B F 0.4896(3) 1.3381(5) 0.44919(11) 0.0624(18) Uiso 0.50 1 d PD G 2
P7A P -0.04207(16) 0.4487(3) 0.32533(6) 0.0385(12) Uiso 0.60 1 d PD . .
F37A F -0.0213(3) 0.3892(6) 0.30657(12) 0.0352(16) Uiso 0.40 1 d PD H 1
F38A F 0.0204(4) 0.5066(8) 0.32992(17) 0.055(4) Uiso 0.40 1 d PD H 1
F39A F -0.0673(3) 0.5102(7) 0.34350(13) 0.047(2) Uiso 0.40 1 d PD H 1
F40A F -0.1055(3) 0.3908(7) 0.32107(16) 0.045(3) Uiso 0.40 1 d PD H 1
F41A F -0.0175(4) 0.3621(5) 0.34189(12) 0.0393(19) Uiso 0.40 1 d PD H 1
F42A F -0.0701(4) 0.5375(5) 0.30858(12) 0.041(2) Uiso 0.40 1 d PD H 1
P7B P -0.0435(2) 0.4661(4) 0.32664(9) 0.0395(19) Uiso 0.40 1 d PD I 2
F37B F -0.0066(4) 0.3725(7) 0.31829(19) 0.084(3) Uiso 0.40 1 d PD I 2
F38B F 0.0173(3) 0.5100(7) 0.34001(15) 0.062(3) Uiso 0.40 1 d PD I 2
F39B F -0.0799(4) 0.5537(7) 0.33409(18) 0.082(3) Uiso 0.40 1 d PD I 2
F40B F -0.1038(3) 0.4163(6) 0.31281(13) 0.046(2) Uiso 0.40 1 d PD I 2
F41B F -0.0490(5) 0.3959(9) 0.34640(15) 0.102(3) Uiso 0.40 1 d PD I 2
F42B F -0.0342(5) 0.5275(7) 0.30633(13) 0.082(3) Uiso 0.40 1 d PD I 2
F37C F -0.0059(5) 0.3553(8) 0.3358(2) 0.033(4) Uiso 0.20 1 d PD H 3
F38C F 0.0162(6) 0.5219(12) 0.3331(3) 0.041(6) Uiso 0.20 1 d PD H 3
F39C F -0.0762(6) 0.5523(10) 0.3153(3) 0.057(5) Uiso 0.20 1 d PD H 3
F40C F -0.1009(6) 0.3852(13) 0.3171(3) 0.044(7) Uiso 0.20 1 d PD H 3
F41C F -0.0622(7) 0.4740(14) 0.3474(2) 0.062(6) Uiso 0.20 1 d PD H 3
F42C F -0.0200(7) 0.4303(13) 0.30375(19) 0.060(5) Uiso 0.20 1 d PD H 3
P8A P 0.0242(2) 1.0949(4) 0.43133(8) 0.0561(16) Uiso 0.50 1 d PD J 1
F43A F 0.0618(5) 1.0106(8) 0.42360(19) 0.092(5) Uiso 0.50 1 d PD J 1
F44A F 0.0644(5) 1.0903(9) 0.45531(15) 0.132(5) Uiso 0.50 1 d PD J 1
F45A F -0.0153(3) 1.1867(6) 0.43950(14) 0.080(2) Uiso 0.50 1 d PD J 1
F46A F -0.0188(3) 1.1065(7) 0.40896(12) 0.073(2) Uiso 0.50 1 d PD J 1
F47A F 0.0674(3) 1.1802(5) 0.42563(13) 0.072(2) Uiso 0.50 1 d PD J 1
F48A F -0.0216(5) 1.0156(8) 0.43840(19) 0.097(5) Uiso 0.50 1 d PD J 1
P8B P 0.0261(2) 1.0960(4) 0.43643(9) 0.0599(17) Uiso 0.50 1 d PD K 2
F43B F 0.0644(4) 1.0294(8) 0.42113(16) 0.072(4) Uiso 0.50 1 d PD K 2
F44B F 0.0660(3) 1.0440(6) 0.45550(11) 0.068(2) Uiso 0.50 1 d PD K 2
F45B F -0.0111(3) 1.1584(6) 0.44843(13) 0.075(2) Uiso 0.50 1 d PD K 2
F46B F -0.0105(4) 1.1413(8) 0.41306(14) 0.109(4) Uiso 0.50 1 d PD K 2
F47B F 0.0735(3) 1.1841(5) 0.43647(14) 0.074(2) Uiso 0.50 1 d PD K 2
F48B F -0.0219(4) 1.0058(7) 0.43332(18) 0.076(4) Uiso 0.50 1 d PD K 2
C1S C 0.5163(4) 0.6665(9) 0.39245(18) 0.140(4) Uani 1 1 d . . .
H1S1 H 0.4938 0.6404 0.4028 0.209 Uiso 1 1 calc R . .
H1S2 H 0.5594 0.6571 0.3980 0.209 Uiso 1 1 calc R . .
H1S3 H 0.5044 0.6298 0.3789 0.209 Uiso 1 1 calc R . .
C2S C 0.5033(4) 0.7759(8) 0.38883(15) 0.111(3) Uani 1 1 d . . .
H2S1 H 0.5149 0.8135 0.4024 0.133 Uiso 1 1 calc R . .
H2S2 H 0.5266 0.8033 0.3786 0.133 Uiso 1 1 calc R . .
O3S O 0.4392(2) 0.7882(3) 0.38033(7) 0.0689(11) Uani 1 1 d . . .
C4S C 0.4219(5) 0.8903(5) 0.37635(14) 0.109(3) Uani 1 1 d . . .
H4S1 H 0.4438 0.9205 0.3660 0.130 Uiso 1 1 calc R . .
H4S2 H 0.4311 0.9300 0.3897 0.130 Uiso 1 1 calc R . .
C5S C 0.3561(4) 0.8914(7) 0.36754(16) 0.124(4) Uani 1 1 d . . .
H5S1 H 0.3460 0.8376 0.3569 0.185 Uiso 1 1 calc R . .
H5S2 H 0.3446 0.9572 0.3608 0.185 Uiso 1 1 calc R . .
H5S3 H 0.3344 0.8802 0.3791 0.185 Uiso 1 1 calc R . .
C6S C 0.3805(4) 0.2550(7) 0.37488(16) 0.115(3) Uani 1 1 d . . .
H6S1 H 0.3960 0.2291 0.3627 0.172 Uiso 1 1 calc R . .
H6S2 H 0.3673 0.1983 0.3826 0.172 Uiso 1 1 calc R . .
H6S3 H 0.4123 0.2923 0.3844 0.172 Uiso 1 1 calc R . .
C7S C 0.3285(4) 0.3245(8) 0.36707(13) 0.103(3) Uani 1 1 d . . .
H7S1 H 0.3001 0.2924 0.3552 0.123 Uiso 1 1 calc R . .
H7S2 H 0.3070 0.3390 0.3787 0.123 Uiso 1 1 calc R . .
O8S O 0.3509(3) 0.4140(5) 0.36014(9) 0.0974(17) Uani 1 1 d . . .
C9S C 0.3040(4) 0.4898(9) 0.35420(14) 0.112(3) Uani 1 1 d . . .
H9S1 H 0.2854 0.5046 0.3666 0.134 Uiso 1 1 calc R . .
H9S2 H 0.2724 0.4633 0.3425 0.134 Uiso 1 1 calc R . .
C10S C 0.3291(5) 0.5831(7) 0.34720(15) 0.113(3) Uani 1 1 d . . .
H10A H 0.3673 0.5985 0.3568 0.170 Uiso 1 1 calc R . .
H10B H 0.3010 0.6390 0.3474 0.170 Uiso 1 1 calc R . .
H10C H 0.3359 0.5740 0.3327 0.170 Uiso 1 1 calc R . .
C11S C 0.7721(3) 0.8898(6) 0.27714(11) 0.081(2) Uani 1 1 d . . .
H11E H 0.7887 0.8212 0.2790 0.121 Uiso 1 1 calc R . .
H11F H 0.7896 0.9313 0.2895 0.121 Uiso 1 1 calc R . .
H11G H 0.7817 0.9198 0.2642 0.121 Uiso 1 1 calc R . .
C12S C 0.7088(3) 0.8856(5) 0.27516(9) 0.0590(15) Uani 1 1 d . . .
N13S N 0.6588(2) 0.8805(5) 0.27341(8) 0.0724(15) Uani 1 1 d . . .
C14S C -0.0616(5) 0.6107(10) 0.3849(2) 0.069(3) Uiso 0.50 1 d P . .
H14P H -0.0494 0.6807 0.3830 0.103 Uiso 0.50 1 calc PR . .
H14Q H -0.0403 0.5651 0.3769 0.103 Uiso 0.50 1 calc PR . .
H14R H -0.0518 0.5929 0.4001 0.103 Uiso 0.50 1 calc PR . .
C15S C -0.1267(4) 0.6006(7) 0.37700(15) 0.036(2) Uiso 0.50 1 d P . .
N16S N -0.1714(5) 0.5986(8) 0.37153(17) 0.063(3) Uiso 0.50 1 d P . .
C17S C -0.1892(7) 0.3426(14) 0.3583(3) 0.071(5) Uiso 0.40 1 d PD L 1
H17A H -0.1920 0.4152 0.3611 0.106 Uiso 0.40 1 calc PR L 1
H17B H -0.2241 0.3077 0.3617 0.106 Uiso 0.40 1 calc PR L 1
H17C H -0.1881 0.3319 0.3432 0.106 Uiso 0.40 1 calc PR L 1
C18S C -0.1352(8) 0.3025(18) 0.3714(3) 0.056(7) Uiso 0.40 1 d PD L 1
N19S N -0.0901(7) 0.2848(16) 0.3802(3) 0.082(7) Uiso 0.40 1 d PD L 1
C17E C -0.1930(8) 0.3182(18) 0.3672(4) 0.037(5) Uiso 0.20 1 d PD M 2
H17D H -0.1936 0.3892 0.3627 0.055 Uiso 0.20 1 calc PR M 2
H17E H -0.2139 0.3115 0.3791 0.055 Uiso 0.20 1 calc PR M 2
H17F H -0.2130 0.2764 0.3553 0.055 Uiso 0.20 1 calc PR M 2
C18E C -0.1309(9) 0.285(3) 0.3741(6) 0.033(9) Uiso 0.20 1 d PD M 2
N19E N -0.0828(9) 0.264(2) 0.3773(5) 0.047(8) Uiso 0.20 1 d PD M 2
C20S C -0.0165(8) 0.8886(14) 0.3841(3) 0.038(4) Uiso 0.25 1 d P . .
H20E H -0.0294 0.9395 0.3730 0.057 Uiso 0.25 1 calc PR . .
H20F H -0.0066 0.9221 0.3980 0.057 Uiso 0.25 1 calc PR . .
H20G H -0.0489 0.8398 0.3841 0.057 Uiso 0.25 1 calc PR . .
C21S C 0.0226(18) 0.850(3) 0.3810(7) 0.117(12) Uiso 0.25 1 d P . .
N22S N 0.0636(14) 0.835(3) 0.3661(5) 0.120(10) Uiso 0.25 1 d P . .
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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N24A Fe1A N2A 175.00(14) . . ?
N24A Fe1A N17A 107.16(14) . . ?
N2A Fe1A N17A 73.72(15) . . ?
N24A Fe1A N9A 105.74(14) . . ?
N2A Fe1A N9A 73.44(14) . . ?
N17A Fe1A N9A 147.09(14) . . ?
N24A Fe1A N31A 73.89(13) . . ?
N2A Fe1A N31A 110.95(13) . . ?
N17A Fe1A N31A 98.83(14) . . ?
N9A Fe1A N31A 90.88(14) . . ?
N24A Fe1A N39A 73.42(13) . . ?
N2A Fe1A N39A 101.68(13) . . ?
N17A Fe1A N39A 93.16(14) . . ?
N9A Fe1A N39A 95.42(14) . . ?
N31A Fe1A N39A 147.21(13) . . ?
C3A N2A C7A 117.9(4) . . ?
C3A N2A Fe1A 120.9(3) . . ?
C7A N2A Fe1A 119.8(3) . . ?
N2A C3A C4A 123.9(4) . . ?
N2A C3A N8A 112.4(4) . . ?
C4A C3A N8A 123.6(4) . . ?
C5A C4A C3A 116.6(5) . . ?
C4A C5A C6A 121.9(5) . . ?
C7A C6A C5A 116.3(5) . . ?
N2A C7A C6A 123.5(5) . . ?
N2A C7A N16A 113.0(4) . . ?
C6A C7A N16A 123.4(4) . . ?
C12A N8A N9A 110.6(4) . . ?
C12A N8A C3A 130.3(4) . . ?
N9A N8A C3A 119.1(4) . . ?
C10A N9A N8A 105.5(4) . . ?
C10A N9A Fe1A 141.2(3) . . ?
N8A N9A Fe1A 113.2(3) . . ?
N9A C10A C11A 110.4(4) . . ?
N9A C10A C13A 121.2(4) . . ?
C11A C10A C13A 128.4(4) . . ?
C12A C11A C10A 106.1(4) . . ?
N8A C12A C11A 107.5(4) . . ?
C10A C13A C14A 111.3(4) . . ?
C10A C13A C15A 108.3(4) . . ?
C14A C13A C15A 112.0(5) . . ?
C20A N16A N17A 110.8(4) . . ?
C20A N16A C7A 130.5(4) . . ?
N17A N16A C7A 118.6(4) . . ?
C18A N17A N16A 105.2(4) . . ?
C18A N17A Fe1A 140.8(3) . . ?
N16A N17A Fe1A 114.0(3) . . ?
N17A C18A C19A 110.6(5) . . ?
N17A C18A C21A 121.1(5) . . ?
C19A C18A C21A 128.2(5) . . ?
C20A C19A C18A 105.6(6) . . ?
C19A C20A N16A 107.7(5) . . ?
C18A C21A C22A 110.8(5) . . ?
C18A C21A C23A 110.6(5) . . ?
C22A C21A C23A 109.1(5) . . ?
C25A N24A C29A 118.3(4) . . ?
C25A N24A Fe1A 120.6(3) . . ?
C29A N24A Fe1A 120.9(3) . . ?
N24A C25A C26A 123.7(4) . . ?
N24A C25A N30A 113.1(4) . . ?
C26A C25A N30A 123.2(4) . . ?
C25A C26A C27A 116.5(5) . . ?
C28A C27A C26A 121.5(5) . . ?
C27A C28A C29A 117.2(5) . . ?
N24A C29A C28A 122.9(4) . . ?
N24A C29A N38A 113.4(4) . . ?
C28A C29A N38A 123.7(4) . . ?
C34A N30A N31A 110.8(4) . . ?
C34A N30A C25A 129.7(4) . . ?
N31A N30A C25A 119.4(4) . . ?
C32A N31A N30A 106.3(3) . . ?
C32A N31A Fe1A 140.6(3) . . ?
N30A N31A Fe1A 112.7(3) . . ?
N31A C32A C33A 109.4(4) . . ?
N31A C32A C35A 122.1(4) . . ?
C33A C32A C35A 128.4(4) . . ?
C34A C33A C32A 106.8(5) . . ?
N30A C34A C33A 106.6(5) . . ?
C32A C35A C36A 110.4(4) . . ?
C32A C35A C37A 110.6(4) . . ?
C36A C35A C37A 111.7(4) . . ?
C42A N38A N39A 110.9(4) . . ?
C42A N38A C29A 130.4(4) . . ?
N39A N38A C29A 118.7(4) . . ?
C40A N39A N38A 105.0(4) . . ?
C40A N39A Fe1A 141.5(3) . . ?
N38A N39A Fe1A 113.4(3) . . ?
N39A C40A C41A 110.4(4) . . ?
N39A C40A C43A 121.3(4) . . ?
C41A C40A C43A 128.2(4) . . ?
C42A C41A C40A 106.0(4) . . ?
C41A C42A N38A 107.7(4) . . ?
C40A C43A C45A 109.9(4) . . ?
C40A C43A C44A 111.4(5) . . ?
C45A C43A C44A 110.7(6) . . ?
N24B Fe1B N2B 175.48(15) . . ?
N24B Fe1B N17B 110.69(14) . . ?
N2B Fe1B N17B 73.52(15) . . ?
N24B Fe1B N31B 73.50(14) . . ?
N2B Fe1B N31B 108.35(15) . . ?
N17B Fe1B N31B 93.10(15) . . ?
N24B Fe1B N39B 73.44(15) . . ?
N2B Fe1B N39B 105.32(15) . . ?
N17B Fe1B N39B 89.95(15) . . ?
N31B Fe1B N39B 145.65(15) . . ?
N24B Fe1B N9B 102.34(14) . . ?
N2B Fe1B N9B 73.47(15) . . ?
N17B Fe1B N9B 146.97(15) . . ?
N31B Fe1B N9B 96.29(15) . . ?
N39B Fe1B N9B 99.58(15) . . ?
C3B N2B C7B 118.4(4) . . ?
C3B N2B Fe1B 121.1(3) . . ?
C7B N2B Fe1B 120.5(3) . . ?
N2B C3B C4B 123.2(5) . . ?
N2B C3B N8B 113.1(4) . . ?
C4B C3B N8B 123.7(5) . . ?
C5B C4B C3B 117.4(5) . . ?
C4B C5B C6B 121.5(5) . . ?
C7B C6B C5B 116.3(5) . . ?
N2B C7B C6B 123.1(5) . . ?
N2B C7B N16B 112.7(4) . . ?
C6B C7B N16B 124.2(5) . . ?
C12B N8B N9B 110.7(4) . . ?
C12B N8B C3B 129.9(4) . . ?
N9B N8B C3B 119.4(4) . . ?
C10B N9B N8B 105.7(4) . . ?
C10B N9B Fe1B 141.4(3) . . ?
N8B N9B Fe1B 112.8(3) . . ?
N9B C10B C11B 109.6(5) . . ?
N9B C10B C13B 121.5(4) . . ?
C11B C10B C13B 128.8(5) . . ?
C12B C11B C10B 105.9(5) . . ?
N8B C12B C11B 108.1(5) . . ?
C10B C13B C15B 109.5(5) . . ?
C10B C13B C14B 112.1(5) . . ?
C15B C13B C14B 110.3(5) . . ?
C20B N16B N17B 110.8(4) . . ?
C20B N16B C7B 130.8(4) . . ?
N17B N16B C7B 118.3(4) . . ?
C18B N17B N16B 106.2(4) . . ?
C18B N17B Fe1B 138.7(3) . . ?
N16B N17B Fe1B 115.0(3) . . ?
N17B C18B C19B 109.2(4) . . ?
N17B C18B C21B 119.6(4) . . ?
C19B C18B C21B 131.1(5) . . ?
C20B C19B C18B 106.9(5) . . ?
N16B C20B C19B 106.9(5) . . ?
C18B C21B C22B 111.3(4) . . ?
C18B C21B C23B 109.3(4) . . ?
C22B C21B C23B 111.4(4) . . ?
C29B N24B C25B 118.5(4) . . ?
C29B N24B Fe1B 120.8(3) . . ?
C25B N24B Fe1B 120.5(3) . . ?
N24B C25B C26B 123.4(5) . . ?
N24B C25B N30B 112.1(4) . . ?
C26B C25B N30B 124.5(4) . . ?
C25B C26B C27B 116.9(5) . . ?
C28B C27B C26B 121.0(5) . . ?
C27B C28B C29B 117.8(5) . . ?
N24B C29B C28B 122.4(5) . . ?
N24B C29B N38B 112.9(4) . . ?
C28B C29B N38B 124.6(5) . . ?
C34B N30B N31B 110.8(4) . . ?
C34B N30B C25B 130.2(4) . . ?
N31B N30B C25B 118.4(4) . . ?
C32B N31B N30B 105.3(4) . . ?
C32B N31B Fe1B 140.7(3) . . ?
N30B N31B Fe1B 113.8(3) . . ?
N31B C32B C33B 110.6(4) . . ?
N31B C32B C35B 120.6(4) . . ?
C33B C32B C35B 128.8(5) . . ?
C34B C33B C32B 106.0(5) . . ?
N30B C34B C33B 107.3(4) . . ?
C32B C35B C37B 111.1(5) . . ?
C32B C35B C36B 109.8(5) . . ?
C37B C35B C36B 111.8(5) . . ?
C42B N38B N39B 110.1(4) . . ?
C42B N38B C29B 130.2(4) . . ?
N39B N38B C29B 119.5(4) . . ?
C40B N39B N38B 106.5(4) . . ?
C40B N39B Fe1B 140.0(3) . . ?
N38B N39B Fe1B 113.0(3) . . ?
N39B C40B C41B 110.0(4) . . ?
N39B C40B C43B 121.9(10) . . ?
C41B C40B C43B 128.1(10) . . ?
N39B C40B C43E 121.4(14) . . ?
C41B C40B C43E 128.6(14) . . ?
C42B C41B C40B 106.2(5) . . ?
C41B C42B N38B 107.3(5) . . ?
C40B C43B C45B 111.1(12) . . ?
C40B C43B C44B 109.7(12) . . ?
C45B C43B C44B 110.5(12) . . ?
C40B C43E C45E 110.5(16) . . ?
C40B C43E C44E 109.8(17) . . ?
C45E C43E C44E 109.6(17) . . ?
N24C Fe1C N2C 175.97(15) . . ?
N24C Fe1C N31C 73.51(15) . . ?
N2C Fe1C N31C 110.17(15) . . ?
N24C Fe1C N17C 109.02(14) . . ?
N2C Fe1C N17C 72.88(14) . . ?
N31C Fe1C N17C 91.95(15) . . ?
N24C Fe1C N9C 104.69(14) . . ?
N2C Fe1C N9C 73.59(15) . . ?
N31C Fe1C N9C 95.92(15) . . ?
N17C Fe1C N9C 146.25(14) . . ?
N24C Fe1C N39C 73.54(14) . . ?
N2C Fe1C N39C 103.05(14) . . ?
N31C Fe1C N39C 145.95(15) . . ?
N17C Fe1C N39C 90.73(15) . . ?
N9C Fe1C N39C 100.48(15) . . ?
C7C N2C C3C 118.3(4) . . ?
C7C N2C Fe1C 121.3(3) . . ?
C3C N2C Fe1C 120.4(3) . . ?
N2C C3C C4C 122.8(5) . . ?
N2C C3C N8C 113.1(4) . . ?
C4C C3C N8C 124.1(5) . . ?
C5C C4C C3C 117.6(5) . . ?
C4C C5C C6C 120.9(5) . . ?
C7C C6C C5C 116.5(5) . . ?
N2C C7C C6C 123.8(5) . . ?
N2C C7C N16C 112.3(4) . . ?
C6C C7C N16C 123.8(4) . . ?
C12C N8C N9C 110.9(4) . . ?
C12C N8C C3C 130.1(4) . . ?
N9C N8C C3C 118.8(4) . . ?
C10C N9C N8C 105.4(4) . . ?
C10C N9C Fe1C 140.8(3) . . ?
N8C N9C Fe1C 113.8(3) . . ?
N9C C10C C11C 110.2(4) . . ?
N9C C10C C13C 121.9(6) . . ?
C11C C10C C13C 127.8(6) . . ?
N9C C10C C13E 119.3(13) . . ?
C11C C10C C13E 130.4(13) . . ?
C12C C11C C10C 105.9(4) . . ?
C11C C12C N8C 107.6(4) . . ?
C10C C13C C14C 110.5(8) . . ?
C10C C13C C15C 113.2(8) . . ?
C14C C13C C15C 108.5(9) . . ?
C10C C13E C15E 105.3(16) . . ?
C10C C13E C14E 107.4(17) . . ?
C15E C13E C14E 110.9(18) . . ?
C20C N16C N17C 111.6(4) . . ?
C20C N16C C7C 130.3(4) . . ?
N17C N16C C7C 118.1(4) . . ?
C18C N17C N16C 105.2(4) . . ?
C18C N17C Fe1C 139.0(3) . . ?
N16C N17C Fe1C 114.8(3) . . ?
N17C C18C C19C 110.3(4) . . ?
N17C C18C C21C 119.9(4) . . ?
C19C C18C C21C 129.8(5) . . ?
C20C C19C C18C 106.4(5) . . ?
N16C C20C C19C 106.5(4) . . ?
C18C C21C C22C 111.9(4) . . ?
C18C C21C C23C 109.2(5) . . ?
C22C C21C C23C 111.1(4) . . ?
C25C N24C C29C 118.0(4) . . ?
C25C N24C Fe1C 121.0(3) . . ?
C29C N24C Fe1C 120.8(3) . . ?
N24C C25C C26C 123.0(5) . . ?
N24C C25C N38C 112.8(4) . . ?
C26C C25C N38C 124.1(5) . . ?
C25C C26C C27C 117.5(5) . . ?
C26C C27C C28C 121.1(5) . . ?
C29C C28C C27C 117.1(5) . . ?
N24C C29C C28C 123.3(5) . . ?
N24C C29C N30C 112.2(4) . . ?
C28C C29C N30C 124.5(5) . . ?
C34C N30C N31C 110.4(4) . . ?
C34C N30C C29C 131.0(4) . . ?
N31C N30C C29C 118.3(4) . . ?
C32C N31C N30C 105.2(4) . . ?
C32C N31C Fe1C 140.5(3) . . ?
N30C N31C Fe1C 114.2(3) . . ?
N31C C32C C33C 110.6(5) . . ?
N31C C32C C35C 120.1(5) . . ?
C33C C32C C35C 129.4(5) . . ?
C34C C33C C32C 106.1(5) . . ?
C33C C34C N30C 107.7(5) . . ?
C32C C35C C36C 111.0(5) . . ?
C32C C35C C37C 110.6(6) . . ?
C36C C35C C37C 111.0(6) . . ?
C42C N38C N39C 110.2(4) . . ?
C42C N38C C25C 130.4(4) . . ?
N39C N38C C25C 118.9(4) . . ?
C40C N39C N38C 105.9(4) . . ?
C40C N39C Fe1C 140.2(3) . . ?
N38C N39C Fe1C 113.4(3) . . ?
N39C C40C C41C 109.9(4) . . ?
N39C C40C C43C 122.1(4) . . ?
C41C C40C C43C 128.0(5) . . ?
C42C C41C C40C 106.4(4) . . ?
C41C C42C N38C 107.6(4) . . ?
C40C C43C C44C 111.0(5) . . ?
C40C C43C C45C 110.5(5) . . ?
C44C C43C C45C 110.9(6) . . ?
N24D Fe1D N2D 176.51(15) . . ?
N24D Fe1D N39D 73.98(15) . . ?
N2D Fe1D N39D 107.54(14) . . ?
N24D Fe1D N31D 73.90(15) . . ?
N2D Fe1D N31D 104.62(14) . . ?
N39D Fe1D N31D 147.84(14) . . ?
N24D Fe1D N9D 109.27(14) . . ?
N2D Fe1D N9D 73.75(14) . . ?
N39D Fe1D N9D 98.94(15) . . ?
N31D Fe1D N9D 90.05(14) . . ?
N24D Fe1D N17D 103.92(14) . . ?
N2D Fe1D N17D 72.98(14) . . ?
N39D Fe1D N17D 93.10(15) . . ?
N31D Fe1D N17D 96.10(15) . . ?
N9D Fe1D N17D 146.65(13) . . ?
C7D N2D C3D 118.2(4) . . ?
C7D N2D Fe1D 121.5(3) . . ?
C3D N2D Fe1D 120.3(3) . . ?
N2D C3D C4D 123.3(4) . . ?
N2D C3D N8D 113.4(4) . . ?
C4D C3D N8D 123.1(4) . . ?
C5D C4D C3D 116.4(5) . . ?
C4D C5D C6D 121.8(5) . . ?
C7D C6D C5D 117.1(5) . . ?
N2D C7D C6D 123.1(4) . . ?
N2D C7D N16D 112.9(4) . . ?
C6D C7D N16D 124.0(4) . . ?
C12D N8D N9D 110.5(4) . . ?
C12D N8D C3D 130.1(4) . . ?
N9D N8D C3D 119.2(3) . . ?
C10D N9D N8D 105.7(3) . . ?
C10D N9D Fe1D 141.2(3) . . ?
N8D N9D Fe1D 113.1(3) . . ?
N9D C10D C11D 110.5(4) . . ?
N9D C10D C13D 122.1(4) . . ?
C11D C10D C13D 127.3(5) . . ?
C12D C11D C10D 106.1(5) . . ?
C11D C12D N8D 107.2(4) . . ?
C10D C13D C14D 110.1(5) . . ?
C10D C13D C15D 111.7(4) . . ?
C14D C13D C15D 110.7(5) . . ?
C20D N16D N17D 110.1(4) . . ?
C20D N16D C7D 130.3(4) . . ?
N17D N16D C7D 119.5(4) . . ?
C18D N17D N16D 106.2(4) . . ?
C18D N17D Fe1D 140.7(3) . . ?
N16D N17D Fe1D 113.1(3) . . ?
N17D C18D C19D 110.3(4) . . ?
N17D C18D C21D 121.1(5) . . ?
C19D C18D C21D 128.6(5) . . ?
C20D C19D C18D 106.0(4) . . ?
C19D C20D N16D 107.4(4) . . ?
C22D C21D C23D 110.9(10) . . ?
C22D C21D C18D 110.9(7) . . ?
C23D C21D C18D 109.9(7) . . ?
C25D N24D C29D 119.4(4) . . ?
C25D N24D Fe1D 119.9(3) . . ?
C29D N24D Fe1D 119.8(3) . . ?
N24D C25D C26D 122.5(5) . . ?
N24D C25D N38D 113.3(4) . . ?
C26D C25D N38D 124.1(5) . . ?
C27D C26D C25D 116.6(5) . . ?
C28D C27D C26D 121.8(5) . . ?
C27D C28D C29D 117.5(5) . . ?
N24D C29D C28D 122.1(5) . . ?
N24D C29D N30D 113.9(4) . . ?
C28D C29D N30D 124.0(5) . . ?
C34D N30D N31D 110.2(4) . . ?
C34D N30D C29D 131.1(4) . . ?
N31D N30D C29D 118.7(4) . . ?
C32D N31D N30D 106.3(4) . . ?
C32D N31D Fe1D 140.6(3) . . ?
N30D N31D Fe1D 113.1(3) . . ?
N31D C32D C33D 109.5(5) . . ?
N31D C32D C35D 121.3(4) . . ?
C33D C32D C35D 129.2(5) . . ?
C34D C33D C32D 106.1(5) . . ?
N30D C34D C33D 108.0(5) . . ?
C32D C35D C36D 109.8(5) . . ?
C32D C35D C37D 110.0(5) . . ?
C36D C35D C37D 111.9(5) . . ?
C42D N38D N39D 110.3(4) . . ?
C42D N38D C25D 130.9(4) . . ?
N39D N38D C25D 118.6(4) . . ?
C40D N39D N38D 105.7(4) . . ?
C40D N39D Fe1D 140.5(3) . . ?
N38D N39D Fe1D 113.7(3) . . ?
N39D C40D C41D 110.1(5) . . ?
N39D C40D C43D 120.1(8) . . ?
C41D C40D C43D 129.8(9) . . ?
N39D C40D C43F 119.1(11) . . ?
C41D C40D C43F 130.6(11) . . ?
C42D C41D C40D 106.4(5) . . ?
N38D C42D C41D 107.5(5) . . ?
C40D C43D C45D 111.9(11) . . ?
C40D C43D C44D 110.0(11) . . ?
C45D C43D C44D 111.3(11) . . ?
C40D C43F C45F 110.6(16) . . ?
C40D C43F C44F 109.9(14) . . ?
C45F C43F C44F 108.2(15) . . ?
F1 P1 F6 92.9(3) . . ?
F1 P1 F2 93.1(2) . . ?
F6 P1 F2 91.6(2) . . ?
F1 P1 F5 90.5(3) . . ?
F6 P1 F5 176.5(2) . . ?
F2 P1 F5 89.4(2) . . ?
F1 P1 F4 89.3(2) . . ?
F6 P1 F4 88.71(19) . . ?
F2 P1 F4 177.6(2) . . ?
F5 P1 F4 90.2(2) . . ?
F1 P1 F3 177.0(3) . . ?
F6 P1 F3 88.8(2) . . ?
F2 P1 F3 89.3(2) . . ?
F5 P1 F3 87.8(2) . . ?
F4 P1 F3 88.3(2) . . ?
F9 P2 F10 91.0(2) . . ?
F9 P2 F12 89.7(2) . . ?
F10 P2 F12 89.8(2) . . ?
F9 P2 F7 179.1(3) . . ?
F10 P2 F7 89.9(2) . . ?
F12 P2 F7 90.7(2) . . ?
F9 P2 F8 90.1(2) . . ?
F10 P2 F8 178.9(3) . . ?
F12 P2 F8 90.1(2) . . ?
F7 P2 F8 89.0(2) . . ?
F9 P2 F11 90.3(2) . . ?
F10 P2 F11 90.6(2) . . ?
F12 P2 F11 179.6(3) . . ?
F7 P2 F11 89.4(2) . . ?
F8 P2 F11 89.57(19) . . ?
F16 P3 F17 91.3(3) . . ?
F16 P3 F15 91.6(2) . . ?
F17 P3 F15 90.75(18) . . ?
F16 P3 F14 178.0(3) . . ?
F17 P3 F14 90.4(3) . . ?
F15 P3 F14 89.3(2) . . ?
F16 P3 F18 89.4(2) . . ?
F17 P3 F18 179.1(2) . . ?
F15 P3 F18 89.85(17) . . ?
F14 P3 F18 88.9(2) . . ?
F16 P3 F13 89.3(2) . . ?
F17 P3 F13 89.59(18) . . ?
F15 P3 F13 179.0(2) . . ?
F14 P3 F13 89.79(19) . . ?
F18 P3 F13 89.79(17) . . ?
F22A P4A F19A 93.6(5) . . ?
F22A P4A F24A 93.4(5) . . ?
F19A P4A F24A 91.4(5) . . ?
F22A P4A F23A 92.9(5) . . ?
F19A P4A F23A 91.2(5) . . ?
F24A P4A F23A 173.1(6) . . ?
F22A P4A F20A 176.8(5) . . ?
F19A P4A F20A 89.6(4) . . ?
F24A P4A F20A 87.1(5) . . ?
F23A P4A F20A 86.5(4) . . ?
F22A P4A F21A 95.3(5) . . ?
F19A P4A F21A 170.3(6) . . ?
F24A P4A F21A 92.1(5) . . ?
F23A P4A F21A 84.4(5) . . ?
F20A P4A F21A 81.5(4) . . ?
F21B P4B F23B 93.5(5) . . ?
F21B P4B F20B 97.8(6) . . ?
F23B P4B F20B 93.5(6) . . ?
F21B P4B F24B 90.3(5) . . ?
F23B P4B F24B 174.7(6) . . ?
F20B P4B F24B 89.7(5) . . ?
F21B P4B F19B 171.2(7) . . ?
F23B P4B F19B 90.0(5) . . ?
F20B P4B F19B 90.0(6) . . ?
F24B P4B F19B 85.8(5) . . ?
F21B P4B F22B 85.2(5) . . ?
F23B P4B F22B 89.8(5) . . ?
F20B P4B F22B 175.4(6) . . ?
F24B P4B F22B 86.8(5) . . ?
F19B P4B F22B 86.8(5) . . ?
F25 P5 F26 91.41(18) . . ?
F25 P5 F30 91.21(19) . . ?
F26 P5 F30 91.69(18) . . ?
F25 P5 F29 90.39(19) . . ?
F26 P5 F29 89.89(18) . . ?
F30 P5 F29 177.72(19) . . ?
F25 P5 F28 89.51(18) . . ?
F26 P5 F28 178.87(18) . . ?
F30 P5 F28 88.96(17) . . ?
F29 P5 F28 89.44(17) . . ?
F25 P5 F27 178.8(2) . . ?
F26 P5 F27 89.51(18) . . ?
F30 P5 F27 89.55(18) . . ?
F29 P5 F27 88.82(17) . . ?
F28 P5 F27 89.56(17) . . ?
F31A P6A F35A 92.4(5) . . ?
F31A P6A F32A 91.9(5) . . ?
F35A P6A F32A 91.6(6) . . ?
F31A P6A F34A 92.0(5) . . ?
F35A P6A F34A 89.9(5) . . ?
F32A P6A F34A 175.8(6) . . ?
F31A P6A F36A 89.3(5) . . ?
F35A P6A F36A 176.4(6) . . ?
F32A P6A F36A 91.6(5) . . ?
F34A P6A F36A 86.9(5) . . ?
F31A P6A F33A 177.0(6) . . ?
F35A P6A F33A 89.8(5) . . ?
F32A P6A F33A 90.1(6) . . ?
F34A P6A F33A 85.9(5) . . ?
F36A P6A F33A 88.4(5) . . ?
F36B P6B F33B 91.6(5) . . ?
F36B P6B F32B 94.1(4) . . ?
F33B P6B F32B 91.3(5) . . ?
F36B P6B F31B 90.1(4) . . ?
F33B P6B F31B 178.1(6) . . ?
F32B P6B F31B 89.5(4) . . ?
F36B P6B F34B 90.5(5) . . ?
F33B P6B F34B 89.2(5) . . ?
F32B P6B F34B 175.4(5) . . ?
F31B P6B F34B 89.8(5) . . ?
F36B P6B F35B 176.3(6) . . ?
F33B P6B F35B 91.6(5) . . ?
F32B P6B F35B 87.8(5) . . ?
F31B P6B F35B 86.8(4) . . ?
F34B P6B F35B 87.7(5) . . ?
F37C P7A F40C 93.6(8) . . ?
F37C P7A F42C 91.2(7) . . ?
F40C P7A F42C 91.4(8) . . ?
F37C P7A F41A 19.0(5) . . ?
F40C P7A F41A 90.0(8) . . ?
F42C P7A F41A 110.0(7) . . ?
F37C P7A F37A 73.8(6) . . ?
F40C P7A F37A 81.2(8) . . ?
F42C P7A F37A 20.9(6) . . ?
F41A P7A F37A 91.7(4) . . ?
F37C P7A F38A 85.7(7) . . ?
F40C P7A F38A 170.2(8) . . ?
F42C P7A F38A 78.8(8) . . ?
F41A P7A F38A 92.4(5) . . ?
F37A P7A F38A 89.2(5) . . ?
F37C P7A F41C 90.3(7) . . ?
F40C P7A F41C 91.7(8) . . ?
F42C P7A F41C 176.4(9) . . ?
F41A P7A F41C 71.7(7) . . ?
F37A P7A F41C 162.0(8) . . ?
F38A P7A F41C 98.1(8) . . ?
F37C P7A F40A 94.3(7) . . ?
F40C P7A F40A 10.8(8) . . ?
F42C P7A F40A 102.1(7) . . ?
F41A P7A F40A 87.4(5) . . ?
F37A P7A F40A 91.7(5) . . ?
F38A P7A F40A 179.0(6) . . ?
F41C P7A F40A 81.0(7) . . ?
F37C P7A F39A 108.8(6) . . ?
F40C P7A F39A 96.1(8) . . ?
F42C P7A F39A 158.0(7) . . ?
F41A P7A F39A 90.7(5) . . ?
F37A P7A F39A 176.4(5) . . ?
F38A P7A F39A 93.4(5) . . ?
F41C P7A F39A 19.4(6) . . ?
F40A P7A F39A 85.6(5) . . ?
F37C P7A F42A 163.0(7) . . ?
F40C P7A F42A 88.3(8) . . ?
F42C P7A F42A 71.8(7) . . ?
F41A P7A F42A 177.6(5) . . ?
F37A P7A F42A 89.8(4) . . ?
F38A P7A F42A 89.6(5) . . ?
F41C P7A F42A 106.6(7) . . ?
F40A P7A F42A 90.6(4) . . ?
F39A P7A F42A 87.8(5) . . ?
F37C P7A F38C 90.7(7) . . ?
F40C P7A F38C 175.8(10) . . ?
F42C P7A F38C 88.6(8) . . ?
F41A P7A F38C 94.0(8) . . ?
F37A P7A F38C 100.1(8) . . ?
F38A P7A F38C 11.0(8) . . ?
F41C P7A F38C 88.2(8) . . ?
F40A P7A F38C 168.0(8) . . ?
F39A P7A F38C 82.5(8) . . ?
F42A P7A F38C 87.7(8) . . ?
F37C P7A F39C 175.8(8) . . ?
F40C P7A F39C 90.6(8) . . ?
F42C P7A F39C 89.7(7) . . ?
F41A P7A F39C 160.3(7) . . ?
F37A P7A F39C 107.9(7) . . ?
F38A P7A F39C 90.4(7) . . ?
F41C P7A F39C 88.6(7) . . ?
F40A P7A F39C 89.5(7) . . ?
F39A P7A F39C 69.7(7) . . ?
F42A P7A F39C 18.1(6) . . ?
F38C P7A F39C 85.2(7) . . ?
F39B P7B F42B 92.1(6) . . ?
F39B P7B F38B 91.4(6) . . ?
F42B P7B F38B 90.6(5) . . ?
F39B P7B F41B 93.4(6) . . ?
F42B P7B F41B 174.5(7) . . ?
F38B P7B F41B 89.1(6) . . ?
F39B P7B F40B 91.4(5) . . ?
F42B P7B F40B 89.9(5) . . ?
F38B P7B F40B 177.2(6) . . ?
F41B P7B F40B 90.2(5) . . ?
F39B P7B F37B 178.4(7) . . ?
F42B P7B F37B 87.6(6) . . ?
F38B P7B F37B 90.2(5) . . ?
F41B P7B F37B 86.9(6) . . ?
F40B P7B F37B 87.0(5) . . ?
F43A P8A F46A 93.6(6) . . ?
F43A P8A F47A 91.7(6) . . ?
F46A P8A F47A 91.3(5) . . ?
F43A P8A F48A 93.0(6) . . ?
F46A P8A F48A 90.0(6) . . ?
F47A P8A F48A 175.0(6) . . ?
F43A P8A F44A 91.8(6) . . ?
F46A P8A F44A 174.5(6) . . ?
F47A P8A F44A 89.2(5) . . ?
F48A P8A F44A 89.1(6) . . ?
F43A P8A F45A 178.9(7) . . ?
F46A P8A F45A 86.5(5) . . ?
F47A P8A F45A 87.3(4) . . ?
F48A P8A F45A 88.0(5) . . ?
F44A P8A F45A 88.1(5) . . ?
F45B P8B F44B 98.3(5) . . ?
F45B P8B F47B 92.8(5) . . ?
F44B P8B F47B 92.0(5) . . ?
F45B P8B F48B 91.8(5) . . ?
F44B P8B F48B 92.6(5) . . ?
F47B P8B F48B 173.0(6) . . ?
F45B P8B F46B 91.7(5) . . ?
F44B P8B F46B 170.0(6) . . ?
F47B P8B F46B 87.5(5) . . ?
F48B P8B F46B 87.1(6) . . ?
F45B P8B F43B 175.4(6) . . ?
F44B P8B F43B 86.3(5) . . ?
F47B P8B F43B 87.4(5) . . ?
F48B P8B F43B 87.6(5) . . ?
F46B P8B F43B 83.7(5) . . ?
O3S C2S C1S 108.7(7) . . ?
C4S O3S C2S 113.3(7) . . ?
O3S C4S C5S 107.5(7) . . ?
O8S C7S C6S 108.1(7) . . ?
C7S O8S C9S 111.7(7) . . ?
O8S C9S C10S 110.3(8) . . ?
N13S C12S C11S 178.7(8) . . ?
N16S C15S C14S 176.3(12) . . ?
N19S C18S C17S 169(3) . . ?
N19E C18E C17E 172(4) . . ?
C20S C21S N22S 146(4) . . ?
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
Fe1A N24A 2.126(3) . ?
Fe1A N2A 2.129(3) . ?
Fe1A N17A 2.179(4) . ?
Fe1A N9A 2.201(4) . ?
Fe1A N31A 2.210(4) . ?
Fe1A N39A 2.211(4) . ?
N2A C3A 1.332(6) . ?
N2A C7A 1.336(6) . ?
C3A C4A 1.379(6) . ?
C3A N8A 1.406(6) . ?
C4A C5A 1.367(7) . ?
C5A C6A 1.394(8) . ?
C6A C7A 1.379(6) . ?
C7A N16A 1.400(6) . ?
N8A C12A 1.351(6) . ?
N8A N9A 1.377(5) . ?
N9A C10A 1.324(6) . ?
C10A C11A 1.405(6) . ?
C10A C13A 1.503(6) . ?
C11A C12A 1.352(7) . ?
C13A C14A 1.519(8) . ?
C13A C15A 1.541(8) . ?
N16A C20A 1.356(6) . ?
N16A N17A 1.371(5) . ?
N17A C18A 1.322(7) . ?
C18A C19A 1.416(8) . ?
C18A C21A 1.500(8) . ?
C19A C20A 1.345(8) . ?
C21A C22A 1.510(8) . ?
C21A C23A 1.524(9) . ?
N24A C25A 1.330(6) . ?
N24A C29A 1.339(6) . ?
C25A C26A 1.379(6) . ?
C25A N30A 1.409(6) . ?
C26A C27A 1.388(7) . ?
C27A C28A 1.372(7) . ?
C28A C29A 1.385(6) . ?
C29A N38A 1.398(6) . ?
N30A C34A 1.350(6) . ?
N30A N31A 1.371(5) . ?
N31A C32A 1.323(6) . ?
C32A C33A 1.406(7) . ?
C32A C35A 1.496(6) . ?
C33A C34A 1.362(8) . ?
C35A C36A 1.515(8) . ?
C35A C37A 1.530(7) . ?
N38A C42A 1.359(6) . ?
N38A N39A 1.384(5) . ?
N39A C40A 1.337(6) . ?
C40A C41A 1.418(7) . ?
C40A C43A 1.490(6) . ?
C41A C42A 1.354(7) . ?
C43A C45A 1.504(8) . ?
C43A C44A 1.522(8) . ?
Fe1B N24B 2.131(4) . ?
Fe1B N2B 2.132(4) . ?
Fe1B N17B 2.169(4) . ?
Fe1B N31B 2.175(4) . ?
Fe1B N39B 2.215(4) . ?
Fe1B N9B 2.223(4) . ?
N2B C3B 1.333(6) . ?
N2B C7B 1.340(6) . ?
C3B C4B 1.371(7) . ?
C3B N8B 1.407(6) . ?
C4B C5B 1.370(8) . ?
C5B C6B 1.395(8) . ?
C6B C7B 1.380(7) . ?
C7B N16B 1.407(6) . ?
N8B C12B 1.352(6) . ?
N8B N9B 1.373(5) . ?
N9B C10B 1.342(6) . ?
C10B C11B 1.419(7) . ?
C10B C13B 1.502(7) . ?
C11B C12B 1.356(8) . ?
C13B C15B 1.529(9) . ?
C13B C14B 1.532(8) . ?
N16B C20B 1.354(7) . ?
N16B N17B 1.369(5) . ?
N17B C18B 1.333(6) . ?
C18B C19B 1.408(7) . ?
C18B C21B 1.489(7) . ?
C19B C20B 1.359(8) . ?
C21B C22B 1.529(7) . ?
C21B C23B 1.545(8) . ?
N24B C29B 1.337(6) . ?
N24B C25B 1.343(6) . ?
C25B C26B 1.370(6) . ?
C25B N30B 1.412(6) . ?
C26B C27B 1.390(7) . ?
C27B C28B 1.376(8) . ?
C28B C29B 1.380(7) . ?
C29B N38B 1.399(6) . ?
N30B C34B 1.353(6) . ?
N30B N31B 1.380(5) . ?
N31B C32B 1.323(6) . ?
C32B C33B 1.410(7) . ?
C32B C35B 1.499(7) . ?
C33B C34B 1.358(7) . ?
C35B C37B 1.522(8) . ?
C35B C36B 1.525(8) . ?
N38B C42B 1.364(6) . ?
N38B N39B 1.373(5) . ?
N39B C40B 1.316(6) . ?
C40B C41B 1.416(7) . ?
C40B C43B 1.504(14) . ?
C40B C43E 1.514(18) . ?
C41B C42B 1.355(7) . ?
C43B C45B 1.521(15) . ?
C43B C44B 1.526(14) . ?
C43E C45E 1.524(17) . ?
C43E C44E 1.528(19) . ?
Fe1C N24C 2.123(4) . ?
Fe1C N2C 2.142(4) . ?
Fe1C N31C 2.171(4) . ?
Fe1C N17C 2.181(4) . ?
Fe1C N9C 2.200(4) . ?
Fe1C N39C 2.212(4) . ?
N2C C7C 1.328(6) . ?
N2C C3C 1.342(6) . ?
C3C C4C 1.382(7) . ?
C3C N8C 1.409(6) . ?
C4C C5C 1.375(7) . ?
C5C C6C 1.396(8) . ?
C6C C7C 1.382(7) . ?
C7C N16C 1.414(6) . ?
N8C C12C 1.360(6) . ?
N8C N9C 1.375(5) . ?
N9C C10C 1.331(6) . ?
C10C C11C 1.423(7) . ?
C10C C13C 1.503(10) . ?
C10C C13E 1.52(2) . ?
C11C C12C 1.350(7) . ?
C13C C14C 1.525(12) . ?
C13C C15C 1.547(11) . ?
C13E C15E 1.53(2) . ?
C13E C14E 1.53(2) . ?
N16C C20C 1.356(6) . ?
N16C N17C 1.372(5) . ?
N17C C18C 1.327(6) . ?
C18C C19C 1.410(7) . ?
C18C C21C 1.499(7) . ?
C19C C20C 1.361(7) . ?
C21C C22C 1.518(7) . ?
C21C C23C 1.530(8) . ?
N24C C25C 1.338(6) . ?
N24C C29C 1.342(6) . ?
C25C C26C 1.373(7) . ?
C25C N38C 1.413(6) . ?
C26C C27C 1.376(7) . ?
C27C C28C 1.378(7) . ?
C28C C29C 1.376(7) . ?
C29C N30C 1.406(6) . ?
N30C C34C 1.354(6) . ?
N30C N31C 1.381(5) . ?
N31C C32C 1.325(6) . ?
C32C C33C 1.405(7) . ?
C32C C35C 1.498(7) . ?
C33C C34C 1.346(8) . ?
C35C C36C 1.515(9) . ?
C35C C37C 1.519(10) . ?
N38C C42C 1.358(6) . ?
N38C N39C 1.372(5) . ?
N39C C40C 1.329(6) . ?
C40C C41C 1.407(7) . ?
C40C C43C 1.497(7) . ?
C41C C42C 1.347(7) . ?
C43C C44C 1.515(9) . ?
C43C C45C 1.531(9) . ?
Fe1D N24D 2.127(4) . ?
Fe1D N2D 2.133(3) . ?
Fe1D N39D 2.172(4) . ?
Fe1D N31D 2.200(4) . ?
Fe1D N9D 2.214(4) . ?
Fe1D N17D 2.228(4) . ?
N2D C7D 1.330(6) . ?
N2D C3D 1.342(5) . ?
C3D C4D 1.380(6) . ?
C3D N8D 1.404(6) . ?
C4D C5D 1.369(7) . ?
C5D C6D 1.381(7) . ?
C6D C7D 1.371(6) . ?
C7D N16D 1.403(6) . ?
N8D C12D 1.361(6) . ?
N8D N9D 1.376(5) . ?
N9D C10D 1.320(6) . ?
C10D C11D 1.411(6) . ?
C10D C13D 1.508(6) . ?
C11D C12D 1.355(7) . ?
C13D C14D 1.520(8) . ?
C13D C15D 1.528(8) . ?
N16D C20D 1.363(6) . ?
N16D N17D 1.367(5) . ?
N17D C18D 1.319(6) . ?
C18D C19D 1.407(7) . ?
C18D C21D 1.495(7) . ?
C19D C20D 1.351(7) . ?
C21D C22D 1.473(12) . ?
C21D C23D 1.493(15) . ?
N24D C25D 1.327(6) . ?
N24D C29D 1.334(6) . ?
C25D C26D 1.391(6) . ?
C25D N38D 1.399(6) . ?
C26D C27D 1.376(8) . ?
C27D C28D 1.367(8) . ?
C28D C29D 1.382(7) . ?
C29D N30D 1.398(7) . ?
N30D C34D 1.354(7) . ?
N30D N31D 1.377(5) . ?
N31D C32D 1.334(6) . ?
C32D C33D 1.419(7) . ?
C32D C35D 1.494(7) . ?
C33D C34D 1.356(8) . ?
C35D C36D 1.520(8) . ?
C35D C37D 1.544(8) . ?
N38D C42D 1.347(7) . ?
N38D N39D 1.375(5) . ?
N39D C40D 1.326(6) . ?
C40D C41D 1.395(7) . ?
C40D C43D 1.502(13) . ?
C40D C43F 1.522(17) . ?
C41D C42D 1.354(8) . ?
C43D C45D 1.508(15) . ?
C43D C44D 1.531(15) . ?
C43F C45F 1.527(19) . ?
C43F C44F 1.539(17) . ?
P1 F1 1.566(4) . ?
P1 F6 1.570(4) . ?
P1 F2 1.582(3) . ?
P1 F5 1.594(4) . ?
P1 F4 1.599(3) . ?
P1 F3 1.604(4) . ?
P2 F9 1.582(4) . ?
P2 F10 1.584(4) . ?
P2 F12 1.585(4) . ?
P2 F7 1.591(4) . ?
P2 F8 1.594(4) . ?
P2 F11 1.602(3) . ?
P3 F16 1.564(4) . ?
P3 F17 1.572(3) . ?
P3 F15 1.584(3) . ?
P3 F14 1.586(4) . ?
P3 F18 1.596(3) . ?
P3 F13 1.610(3) . ?
P4A F22A 1.531(8) . ?
P4A F19A 1.570(8) . ?
P4A F24A 1.587(8) . ?
P4A F23A 1.613(8) . ?
P4A F20A 1.659(8) . ?
P4A F21A 1.665(8) . ?
P4B F21B 1.538(9) . ?
P4B F23B 1.552(8) . ?
P4B F20B 1.567(9) . ?
P4B F24B 1.633(9) . ?
P4B F19B 1.635(9) . ?
P4B F22B 1.642(9) . ?
P5 F25 1.582(3) . ?
P5 F26 1.590(3) . ?
P5 F30 1.599(3) . ?
P5 F29 1.605(3) . ?
P5 F28 1.609(3) . ?
P5 F27 1.612(3) . ?
P6A F31A 1.549(8) . ?
P6A F35A 1.567(8) . ?
P6A F32A 1.580(9) . ?
P6A F34A 1.607(8) . ?
P6A F36A 1.609(8) . ?
P6A F33A 1.635(9) . ?
P6B F36B 1.551(7) . ?
P6B F33B 1.567(8) . ?
P6B F32B 1.569(7) . ?
P6B F31B 1.607(7) . ?
P6B F34B 1.629(8) . ?
P6B F35B 1.644(8) . ?
P7A F37C 1.558(10) . ?
P7A F40C 1.577(11) . ?
P7A F42C 1.579(10) . ?
P7A F41A 1.582(7) . ?
P7A F37A 1.584(7) . ?
P7A F38A 1.589(8) . ?
P7A F41C 1.606(11) . ?
P7A F40A 1.606(8) . ?
P7A F39A 1.615(7) . ?
P7A F42A 1.629(7) . ?
P7A F38C 1.634(11) . ?
P7A F39C 1.640(11) . ?
P7B F39B 1.552(9) . ?
P7B F42B 1.581(9) . ?
P7B F38B 1.582(8) . ?
P7B F41B 1.592(9) . ?
P7B F40B 1.616(8) . ?
P7B F37B 1.642(9) . ?
P8A F43A 1.545(9) . ?
P8A F46A 1.569(8) . ?
P8A F47A 1.584(7) . ?
P8A F48A 1.604(9) . ?
P8A F44A 1.621(10) . ?
P8A F45A 1.655(8) . ?
P8B F45B 1.498(8) . ?
P8B F44B 1.529(8) . ?
P8B F47B 1.584(8) . ?
P8B F48B 1.601(8) . ?
P8B F46B 1.668(9) . ?
P8B F43B 1.683(8) . ?
C1S C2S 1.483(13) . ?
C2S O3S 1.459(9) . ?
O3S C4S 1.413(8) . ?
C4S C5S 1.489(12) . ?
C6S C7S 1.502(12) . ?
C7S O8S 1.393(9) . ?
O8S C9S 1.456(11) . ?
C9S C10S 1.465(12) . ?
C11S C12S 1.421(8) . ?
C12S N13S 1.122(7) . ?
C14S C15S 1.470(15) . ?
C15S N16S 1.007(12) . ?
C17S C18S 1.441(14) . ?
C18S N19S 1.091(14) . ?
C17E C18E 1.461(16) . ?
C18E N19E 1.105(16) . ?
C20S C21S 1.08(4) . ?
C21S N22S 1.48(5) . ?
