#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:34:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179851 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/47/7014721.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_7014721
loop_
_publ_author_name
'Brewer, Cynthia T.'
'Brewer, Greg'
'Butcher, Ray J.'
'Carpenter, Everett E.'
'Schmiedekamp, Ann M.'
'Schmiedekamp, Carl'
'Straka, Alison'
'Viragh, Carol'
'Yuzefpolskiy, Yevgeniy'
'Zavalij, Peter'
_publ_section_title
;
 Synthesis and characterization of homo- and heterodinuclear
 M(II)-M'(III) (M(II) = Mn or Fe, M'(III) = Fe or Co) mixed-valence
 supramolecular pseudo-dimers. The effect of hydrogen bonding on spin
 state selection of M(II).
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              181
_journal_page_last               194
_journal_paper_doi               10.1039/c0dt01098g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C43 H61 F12 Fe2 N20 O P2'
_chemical_formula_weight         1275.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.106(1)
_cell_angle_beta                 95.299(1)
_cell_angle_gamma                95.477(1)
_cell_formula_units_Z            2
_cell_length_a                   12.0249(6)
_cell_length_b                   12.2729(6)
_cell_length_c                   18.5072(11)
_cell_measurement_reflns_used    2541
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.44
_cell_volume                     2629.6(2)
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'Bruker Apex 2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Bruker Apex 2 CCD area detector'
_diffrn_measurement_method       'φ and ω 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16378
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.96
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        >2%
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         16383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0401P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                12282
_reflns_number_total             16383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01098G.TXT
_cod_data_source_block           crys1t5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014721
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Fe1 Fe 0.86242(2) 0.85478(2) 0.260659(17) 0.01247(7) Uani 1 1 d . . .
Fe2 Fe 0.55355(2) 0.46040(2) 0.263688(17) 0.01282(7) Uani 1 1 d . . .
P1 P 0.23694(5) 0.72883(6) 0.43885(3) 0.01932(12) Uani 1 1 d . . .
P2 P 0.76335(5) 1.10533(5) -0.03195(4) 0.02336(14) Uani 1 1 d . . .
F11 F 0.24918(18) 0.76243(17) 0.52738(8) 0.0634(5) Uani 1 1 d . . .
F12 F 0.30376(13) 0.84637(13) 0.43821(11) 0.0495(5) Uani 1 1 d . . .
F13 F 0.17091(13) 0.61040(13) 0.43856(10) 0.0466(4) Uani 1 1 d . . .
F14 F 0.22537(15) 0.69485(15) 0.35016(8) 0.0453(4) Uani 1 1 d . . .
F15 F 0.35145(11) 0.67372(13) 0.44170(9) 0.0384(4) Uani 1 1 d . . .
F16 F 0.12324(11) 0.78404(13) 0.43643(9) 0.0403(4) Uani 1 1 d . . .
F21 F 0.86755(15) 1.19359(15) -0.02854(13) 0.0792(7) Uani 1 1 d . . .
F22 F 0.65830(16) 1.01596(15) -0.03507(11) 0.0715(6) Uani 1 1 d . . .
F23 F 0.74915(17) 1.08094(16) -0.11985(9) 0.0624(5) Uani 1 1 d . . .
F24 F 0.84100(16) 1.00864(15) -0.03647(10) 0.0610(5) Uani 1 1 d . . .
F25 F 0.68397(14) 1.20160(14) -0.02621(10) 0.0536(5) Uani 1 1 d . . .
F26 F 0.77766(16) 1.12938(14) 0.05683(9) 0.0548(5) Uani 1 1 d . . .
N1 N 1.04334(15) 1.08946(16) 0.25926(11) 0.0213(4) Uani 1 1 d . . .
N2 N 0.37077(15) 0.23743(15) 0.26635(11) 0.0209(4) Uani 1 1 d . . .
N1A N 1.02733(14) 0.85534(14) 0.27233(10) 0.0146(4) Uani 1 1 d . . .
N2A N 0.87569(14) 0.70918(15) 0.19416(10) 0.0157(4) Uani 1 1 d . . .
N3A N 0.80763(16) 0.62943(16) 0.14318(11) 0.0196(4) Uani 1 1 d . . .
H3A H 0.732(2) 0.620(2) 0.1418(15) 0.049(9) Uiso 1 1 d . . .
N1B N 0.85931(14) 0.92161(15) 0.17296(10) 0.0159(4) Uani 1 1 d . . .
N2B N 0.70033(14) 0.85241(14) 0.23719(10) 0.0143(4) Uani 1 1 d . . .
N3B N 0.60827(15) 0.83362(16) 0.27058(11) 0.0177(4) Uani 1 1 d . . .
H3B H 0.605(2) 0.791(2) 0.3010(15) 0.041(9) Uiso 1 1 d . . .
N1C N 0.86288(14) 0.99948(14) 0.33465(10) 0.0156(4) Uani 1 1 d . . .
N2C N 0.85529(14) 0.80086(14) 0.35200(10) 0.0138(4) Uani 1 1 d . . .
N3C N 0.86435(14) 0.70351(15) 0.37242(10) 0.0160(4) Uani 1 1 d . . .
H3C H 0.842(3) 0.612(3) 0.329(2) 0.115(14) Uiso 1 1 d . . .
N1D N 0.57671(14) 0.37388(14) 0.34064(10) 0.0165(4) Uani 1 1 d . . .
N2D N 0.59008(14) 0.58427(14) 0.35167(10) 0.0140(4) Uani 1 1 d . . .
N3D N 0.58563(14) 0.69573(14) 0.36685(10) 0.0158(4) Uani 1 1 d . . .
N1E N 0.52724(14) 0.32660(14) 0.17823(10) 0.0145(4) Uani 1 1 d . . .
N2E N 0.70762(14) 0.44432(14) 0.24516(10) 0.0150(4) Uani 1 1 d . . .
N3E N 0.80918(14) 0.49114(15) 0.28057(11) 0.0183(4) Uani 1 1 d . . .
N1F N 0.39311(14) 0.47594(14) 0.27390(10) 0.0144(4) Uani 1 1 d . . .
N2F N 0.52344(14) 0.55062(14) 0.19271(10) 0.0147(4) Uani 1 1 d . . .
N3F N 0.57917(15) 0.58382(16) 0.13989(10) 0.0186(4) Uani 1 1 d . . .
C1A C 1.13732(18) 1.03917(18) 0.28533(14) 0.0219(5) Uani 1 1 d . . .
H1AA H 1.1886 1.0986 0.3217 0.026 Uiso 1 1 calc R . .
H1AB H 1.1788 1.0112 0.2424 0.026 Uiso 1 1 calc R . .
C2A C 1.10890(17) 0.94231(17) 0.32210(13) 0.0187(5) Uani 1 1 d . . .
H2AA H 1.1783 0.9094 0.3341 0.022 Uiso 1 1 calc R . .
H2AB H 1.0774 0.9711 0.3694 0.022 Uiso 1 1 calc R . .
C3A C 1.06436(18) 0.76996(18) 0.23186(13) 0.0183(5) Uani 1 1 d . . .
H3AA H 1.1423 0.7617 0.2339 0.022 Uiso 1 1 calc R . .
C4A C 0.98108(17) 0.68824(18) 0.18354(13) 0.0175(5) Uani 1 1 d . . .
C5A C 0.98031(19) 0.59340(19) 0.12484(13) 0.0233(5) Uani 1 1 d . . .
H5AA H 1.0432 0.5606 0.1056 0.028 Uiso 1 1 calc R . .
C6A C 0.8682(2) 0.55840(19) 0.10118(13) 0.0232(5) Uani 1 1 d . . .
C7A C 0.8111(2) 0.4650(2) 0.03881(14) 0.0342(6) Uani 1 1 d . . .
H7AA H 0.7373 0.4390 0.0513 0.051 Uiso 1 1 calc R . .
H7AB H 0.8570 0.4024 0.0311 0.051 Uiso 1 1 calc R . .
H7AC H 0.8014 0.4921 -0.0070 0.051 Uiso 1 1 calc R . .
C1B C 1.01172(19) 1.07529(19) 0.18063(13) 0.0213(5) Uani 1 1 d . . .
H1BA H 1.0798 1.0942 0.1575 0.026 Uiso 1 1 calc R . .
H1BB H 0.9587 1.1302 0.1739 0.026 Uiso 1 1 calc R . .
C2B C 0.95725(17) 0.95798(18) 0.13856(13) 0.0184(5) Uani 1 1 d . . .
H2BA H 0.9333 0.9585 0.0860 0.022 Uiso 1 1 calc R . .
H2BB H 1.0131 0.9037 0.1386 0.022 Uiso 1 1 calc R . .
C3B C 0.76098(17) 0.93325(18) 0.14388(12) 0.0174(4) Uani 1 1 d . . .
H3BA H 0.7500 0.9612 0.1002 0.021 Uiso 1 1 calc R . .
C4B C 0.66879(17) 0.90105(18) 0.18201(12) 0.0155(4) Uani 1 1 d . . .
C5B C 0.55436(17) 0.91359(18) 0.17958(13) 0.0193(5) Uani 1 1 d . . .
H5BA H 0.5107 0.9452 0.1459 0.023 Uiso 1 1 calc R . .
C6B C 0.51917(17) 0.86981(18) 0.23701(13) 0.0177(5) Uani 1 1 d . . .
C7B C 0.40700(18) 0.8592(2) 0.26486(15) 0.0267(6) Uani 1 1 d . . .
H7BA H 0.3969 0.7898 0.2825 0.040 Uiso 1 1 calc R . .
H7BB H 0.3477 0.8566 0.2243 0.040 Uiso 1 1 calc R . .
H7BC H 0.4027 0.9241 0.3061 0.040 Uiso 1 1 calc R . .
C1C C 0.98395(19) 1.15942(18) 0.31188(13) 0.0213(5) Uani 1 1 d . . .
H1CA H 0.9804 1.2323 0.2978 0.026 Uiso 1 1 calc R . .
H1CB H 1.0279 1.1752 0.3618 0.026 Uiso 1 1 calc R . .
C2C C 0.86385(18) 1.11009(18) 0.31787(13) 0.0209(5) Uani 1 1 d . . .
H2CA H 0.8319 1.1617 0.3578 0.025 Uiso 1 1 calc R . .
H2CB H 0.8161 1.1034 0.2702 0.025 Uiso 1 1 calc R . .
C3C C 0.86142(17) 0.99283(17) 0.40251(13) 0.0166(5) Uani 1 1 d . . .
H3CA H 0.8590 1.0571 0.4419 0.020 Uiso 1 1 calc R . .
C4C C 0.86373(17) 0.88215(17) 0.41532(12) 0.0155(4) Uani 1 1 d . . .
C5C C 0.87820(17) 0.83566(18) 0.47698(13) 0.0183(5) Uani 1 1 d . . .
H5CA H 0.8860 0.8741 0.5282 0.022 Uiso 1 1 calc R . .
C6C C 0.87886(17) 0.72159(18) 0.44777(13) 0.0177(5) Uani 1 1 d . . .
C7C C 0.89622(19) 0.62833(19) 0.48475(14) 0.0239(5) Uani 1 1 d . . .
H7CA H 0.8597 0.5571 0.4521 0.036 Uiso 1 1 calc R . .
H7CB H 0.8634 0.6422 0.5321 0.036 Uiso 1 1 calc R . .
H7CC H 0.9770 0.6240 0.4945 0.036 Uiso 1 1 calc R . .
C1D C 0.44305(19) 0.20186(18) 0.32018(13) 0.0227(5) Uani 1 1 d . . .
H1DA H 0.4384 0.1186 0.3062 0.027 Uiso 1 1 calc R . .
H1DB H 0.4152 0.2236 0.3695 0.027 Uiso 1 1 calc R . .
C2D C 0.56683(19) 0.25119(17) 0.32754(13) 0.0206(5) Uani 1 1 d . . .
H2DA H 0.6095 0.2300 0.3696 0.025 Uiso 1 1 calc R . .
H2DB H 0.5995 0.2195 0.2813 0.025 Uiso 1 1 calc R . .
C3D C 0.60382(17) 0.43359(18) 0.40795(13) 0.0172(5) Uani 1 1 d . . .
H3DA H 0.6206 0.4009 0.4489 0.021 Uiso 1 1 calc R . .
C4D C 0.60675(17) 0.55260(17) 0.41647(12) 0.0152(4) Uani 1 1 d . . .
C5D C 0.61464(18) 0.64700(18) 0.47570(13) 0.0188(5) Uani 1 1 d . . .
H5DA H 0.6270 0.6502 0.5276 0.023 Uiso 1 1 calc R . .
C6D C 0.60043(17) 0.73499(18) 0.44203(13) 0.0176(5) Uani 1 1 d . . .
C7D C 0.5947(2) 0.85708(18) 0.47588(13) 0.0240(5) Uani 1 1 d . . .
H7DA H 0.6162 0.9019 0.4407 0.036 Uiso 1 1 calc R . .
H7DB H 0.6463 0.8813 0.5222 0.036 Uiso 1 1 calc R . .
H7DC H 0.5178 0.8679 0.4869 0.036 Uiso 1 1 calc R . .
C1E C 0.37102(19) 0.18687(18) 0.18828(13) 0.0212(5) Uani 1 1 d . . .
H1EA H 0.2930 0.1560 0.1664 0.025 Uiso 1 1 calc R . .
H1EB H 0.4164 0.1230 0.1833 0.025 Uiso 1 1 calc R . .
C2E C 0.41742(17) 0.26728(18) 0.14342(12) 0.0182(5) Uani 1 1 d . . .
H2EA H 0.4245 0.2242 0.0922 0.022 Uiso 1 1 calc R . .
H2EB H 0.3641 0.3229 0.1395 0.022 Uiso 1 1 calc R . .
C3E C 0.61683(17) 0.29328(18) 0.15219(12) 0.0174(5) Uani 1 1 d . . .
H3EA H 0.6141 0.2321 0.1099 0.021 Uiso 1 1 calc R . .
C4E C 0.72097(17) 0.35380(18) 0.19070(12) 0.0174(5) Uani 1 1 d . . .
C5E C 0.83480(18) 0.34348(18) 0.19044(13) 0.0214(5) Uani 1 1 d . . .
H5EA H 0.8690 0.2882 0.1581 0.026 Uiso 1 1 calc R . .
C6E C 0.88727(18) 0.43092(19) 0.24740(13) 0.0204(5) Uani 1 1 d . . .
C7E C 1.00955(18) 0.46385(19) 0.27462(15) 0.0271(6) Uani 1 1 d . . .
H7EA H 1.0269 0.5459 0.2842 0.041 Uiso 1 1 calc R . .
H7EB H 1.0546 0.4276 0.2366 0.041 Uiso 1 1 calc R . .
H7EC H 1.0273 0.4397 0.3209 0.041 Uiso 1 1 calc R . .
C1F C 0.28451(18) 0.30599(18) 0.29006(14) 0.0220(5) Uani 1 1 d . . .
H1FA H 0.2459 0.2748 0.3272 0.026 Uiso 1 1 calc R . .
H1FB H 0.2283 0.3008 0.2465 0.026 Uiso 1 1 calc R . .
C2F C 0.32623(18) 0.42992(17) 0.32428(13) 0.0181(5) Uani 1 1 d . . .
H2FA H 0.2612 0.4727 0.3337 0.022 Uiso 1 1 calc R . .
H2FB H 0.3725 0.4375 0.3727 0.022 Uiso 1 1 calc R . .
C3F C 0.34627(17) 0.53291(17) 0.23248(12) 0.0171(5) Uani 1 1 d . . .
H3FA H 0.2706 0.5483 0.2347 0.021 Uiso 1 1 calc R . .
C4F C 0.41579(17) 0.57220(17) 0.18227(12) 0.0161(4) Uani 1 1 d . . .
C5F C 0.40166(18) 0.62145(18) 0.12239(12) 0.0187(5) Uani 1 1 d . . .
H5FA H 0.3351 0.6460 0.1030 0.022 Uiso 1 1 calc R . .
C6F C 0.50645(18) 0.62704(18) 0.09699(12) 0.0200(5) Uani 1 1 d . . .
C7F C 0.5439(2) 0.6693(2) 0.03254(13) 0.0277(6) Uani 1 1 d . . .
H7FA H 0.6249 0.6942 0.0421 0.042 Uiso 1 1 calc R . .
H7FB H 0.5033 0.7327 0.0263 0.042 Uiso 1 1 calc R . .
H7FC H 0.5280 0.6086 -0.0130 0.042 Uiso 1 1 calc R . .
O1S O 0.9247(4) 0.6781(3) -0.0823(2) 0.1553(17) Uani 1 1 d . . .
H1S H 0.9913 0.7071 -0.0678 0.186 Uiso 1 1 d R . .
C1S C 0.8595(3) 0.7257(3) -0.0366(2) 0.0690(11) Uani 1 1 d . . .
H1S3 H 0.7885 0.6765 -0.0422 0.103 Uiso 1 1 calc R . .
H1S2 H 0.8444 0.7977 -0.0475 0.103 Uiso 1 1 calc R . .
H1S1 H 0.8959 0.7389 0.0148 0.103 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
N2B Fe1 N2C 96.38(7) . . ?
N2B Fe1 N2A 96.85(7) . . ?
N2C Fe1 N2A 96.76(7) . . ?
N2B Fe1 N1A 173.59(8) . . ?
N2C Fe1 N1A 89.44(7) . . ?
N2A Fe1 N1A 79.73(7) . . ?
N2B Fe1 N1B 79.81(7) . . ?
N2C Fe1 N1B 173.83(7) . . ?
N2A Fe1 N1B 88.55(8) . . ?
N1A Fe1 N1B 94.62(7) . . ?
N2B Fe1 N1C 88.46(7) . . ?
N2C Fe1 N1C 79.76(7) . . ?
N2A Fe1 N1C 173.97(8) . . ?
N1A Fe1 N1C 95.24(7) . . ?
N1B Fe1 N1C 95.22(8) . . ?
N2F Fe2 N2E 96.15(7) . . ?
N2F Fe2 N2D 97.00(7) . . ?
N2E Fe2 N2D 95.78(7) . . ?
N2F Fe2 N1D 175.91(7) . . ?
N2E Fe2 N1D 87.35(7) . . ?
N2D Fe2 N1D 80.51(7) . . ?
N2F Fe2 N1F 80.15(7) . . ?
N2E Fe2 N1F 175.37(8) . . ?
N2D Fe2 N1F 87.48(7) . . ?
N1D Fe2 N1F 96.44(7) . . ?
N2F Fe2 N1E 87.50(7) . . ?
N2E Fe2 N1E 80.59(7) . . ?
N2D Fe2 N1E 174.54(7) . . ?
N1D Fe2 N1E 95.18(7) . . ?
N1F Fe2 N1E 96.38(7) . . ?
F16 P1 F11 89.80(10) . . ?
F16 P1 F12 89.22(9) . . ?
F11 P1 F12 90.33(11) . . ?
F16 P1 F13 91.26(9) . . ?
F11 P1 F13 90.29(11) . . ?
F12 P1 F13 179.22(10) . . ?
F16 P1 F14 90.54(9) . . ?
F11 P1 F14 179.66(11) . . ?
F12 P1 F14 89.66(11) . . ?
F13 P1 F14 89.72(10) . . ?
F16 P1 F15 179.71(10) . . ?
F11 P1 F15 89.94(10) . . ?
F12 P1 F15 90.66(9) . . ?
F13 P1 F15 88.86(9) . . ?
F14 P1 F15 89.72(9) . . ?
F21 P2 F24 90.78(11) . . ?
F21 P2 F23 89.86(12) . . ?
F24 P2 F23 89.20(10) . . ?
F21 P2 F25 90.04(11) . . ?
F24 P2 F25 178.84(11) . . ?
F23 P2 F25 91.62(10) . . ?
F21 P2 F22 179.73(15) . . ?
F24 P2 F22 89.06(12) . . ?
F23 P2 F22 90.36(11) . . ?
F25 P2 F22 90.11(11) . . ?
F21 P2 F26 90.30(12) . . ?
F24 P2 F26 90.61(10) . . ?
F23 P2 F26 179.74(10) . . ?
F25 P2 F26 88.58(9) . . ?
F22 P2 F26 89.48(11) . . ?
C1A N1 C1C 120.0(2) . . ?
C1A N1 C1B 120.44(19) . . ?
C1C N1 C1B 119.50(19) . . ?
C1D N2 C1F 120.14(19) . . ?
C1D N2 C1E 119.12(18) . . ?
C1F N2 C1E 119.69(19) . . ?
C3A N1A C2A 118.23(17) . . ?
C3A N1A Fe1 115.51(15) . . ?
C2A N1A Fe1 126.26(13) . . ?
C4A N2A N3A 106.30(17) . . ?
C4A N2A Fe1 115.27(14) . . ?
N3A N2A Fe1 136.96(14) . . ?
N2A N3A C6A 110.60(18) . . ?
N2A N3A H3A 123.8(18) . . ?
C6A N3A H3A 125.2(18) . . ?
C3B N1B C2B 117.99(19) . . ?
C3B N1B Fe1 115.65(15) . . ?
C2B N1B Fe1 126.36(14) . . ?
C4B N2B N3B 106.62(17) . . ?
C4B N2B Fe1 115.57(14) . . ?
N3B N2B Fe1 136.37(15) . . ?
N2B N3B C6B 110.2(2) . . ?
N2B N3B H3B 122.6(18) . . ?
C6B N3B H3B 125.7(18) . . ?
C3C N1C C2C 118.61(18) . . ?
C3C N1C Fe1 115.72(15) . . ?
C2C N1C Fe1 125.67(15) . . ?
N3C N2C C4C 106.74(17) . . ?
N3C N2C Fe1 136.88(14) . . ?
C4C N2C Fe1 115.06(14) . . ?
N2C N3C C6C 110.51(17) . . ?
N2C N3C H3C 122.6(19) . . ?
C6C N3C H3C 125.6(19) . . ?
C3D N1D C2D 118.6(2) . . ?
C3D N1D Fe2 115.32(15) . . ?
C2D N1D Fe2 126.04(15) . . ?
N3D N2D C4D 108.77(17) . . ?
N3D N2D Fe2 135.57(15) . . ?
C4D N2D Fe2 114.60(14) . . ?
N2D N3D C6D 107.96(18) . . ?
C3E N1E C2E 119.52(17) . . ?
C3E N1E Fe2 114.77(14) . . ?
C2E N1E Fe2 125.71(14) . . ?
N3E N2E C4E 108.69(17) . . ?
N3E N2E Fe2 135.35(14) . . ?
C4E N2E Fe2 115.02(14) . . ?
N2E N3E C6E 107.82(17) . . ?
C3F N1F C2F 118.47(18) . . ?
C3F N1F Fe2 115.56(15) . . ?
C2F N1F Fe2 125.97(14) . . ?
N3F N2F C4F 108.08(18) . . ?
N3F N2F Fe2 135.27(14) . . ?
C4F N2F Fe2 115.55(14) . . ?
N2F N3F C6F 108.12(17) . . ?
N1 C1A C2A 115.84(18) . . ?
N1 C1A H1AA 108.3 . . ?
C2A C1A H1AA 108.3 . . ?
N1 C1A H1AB 108.3 . . ?
C2A C1A H1AB 108.3 . . ?
H1AA C1A H1AB 107.4 . . ?
N1A C2A C1A 110.48(18) . . ?
N1A C2A H2AA 109.6 . . ?
C1A C2A H2AA 109.6 . . ?
N1A C2A H2AB 109.6 . . ?
C1A C2A H2AB 109.6 . . ?
H2AA C2A H2AB 108.1 . . ?
N1A C3A C4A 115.87(19) . . ?
N1A C3A H3AA 122.1 . . ?
C4A C3A H3AA 122.1 . . ?
N2A C4A C5A 110.39(19) . . ?
N2A C4A C3A 113.02(18) . . ?
C5A C4A C3A 136.5(2) . . ?
C6A C5A C4A 104.5(2) . . ?
C6A C5A H5AA 127.8 . . ?
C4A C5A H5AA 127.8 . . ?
N3A C6A C5A 108.23(19) . . ?
N3A C6A C7A 120.4(2) . . ?
C5A C6A C7A 131.2(2) . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N1 C1B C2B 115.65(19) . . ?
N1 C1B H1BA 108.4 . . ?
C2B C1B H1BA 108.4 . . ?
N1 C1B H1BB 108.4 . . ?
C2B C1B H1BB 108.4 . . ?
H1BA C1B H1BB 107.4 . . ?
N1B C2B C1B 111.23(17) . . ?
N1B C2B H2BA 109.4 . . ?
C1B C2B H2BA 109.4 . . ?
N1B C2B H2BB 109.4 . . ?
C1B C2B H2BB 109.4 . . ?
H2BA C2B H2BB 108.0 . . ?
N1B C3B C4B 115.4(2) . . ?
N1B C3B H3BA 122.3 . . ?
C4B C3B H3BA 122.3 . . ?
N2B C4B C5B 110.48(19) . . ?
N2B C4B C3B 113.06(19) . . ?
C5B C4B C3B 136.3(2) . . ?
C6B C5B C4B 104.4(2) . . ?
C6B C5B H5BA 127.8 . . ?
C4B C5B H5BA 127.8 . . ?
N3B C6B C5B 108.32(19) . . ?
N3B C6B C7B 120.2(2) . . ?
C5B C6B C7B 131.5(2) . . ?
C6B C7B H7BA 109.5 . . ?
C6B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C6B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
N1 C1C C2C 115.40(18) . . ?
N1 C1C H1CA 108.4 . . ?
C2C C1C H1CA 108.4 . . ?
N1 C1C H1CB 108.4 . . ?
C2C C1C H1CB 108.4 . . ?
H1CA C1C H1CB 107.5 . . ?
N1C C2C C1C 111.03(18) . . ?
N1C C2C H2CA 109.4 . . ?
C1C C2C H2CA 109.4 . . ?
N1C C2C H2CB 109.4 . . ?
C1C C2C H2CB 109.4 . . ?
H2CA C2C H2CB 108.0 . . ?
N1C C3C C4C 115.70(19) . . ?
N1C C3C H3CA 122.2 . . ?
C4C C3C H3CA 122.2 . . ?
N2C C4C C5C 109.96(19) . . ?
N2C C4C C3C 113.3(2) . . ?
C5C C4C C3C 136.7(2) . . ?
C6C C5C C4C 105.3(2) . . ?
C6C C5C H5CA 127.4 . . ?
C4C C5C H5CA 127.4 . . ?
N3C C6C C5C 107.5(2) . . ?
N3C C6C C7C 121.3(2) . . ?
C5C C6C C7C 131.2(2) . . ?
C6C C7C H7CA 109.5 . . ?
C6C C7C H7CB 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
C6C C7C H7CC 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
N2 C1D C2D 114.37(19) . . ?
N2 C1D H1DA 108.7 . . ?
C2D C1D H1DA 108.7 . . ?
N2 C1D H1DB 108.7 . . ?
C2D C1D H1DB 108.7 . . ?
H1DA C1D H1DB 107.6 . . ?
N1D C2D C1D 110.53(18) . . ?
N1D C2D H2DA 109.5 . . ?
C1D C2D H2DA 109.5 . . ?
N1D C2D H2DB 109.5 . . ?
C1D C2D H2DB 109.5 . . ?
H2DA C2D H2DB 108.1 . . ?
N1D C3D C4D 115.1(2) . . ?
N1D C3D H3DA 122.4 . . ?
C4D C3D H3DA 122.4 . . ?
N2D C4D C5D 109.18(19) . . ?
N2D C4D C3D 114.19(19) . . ?
C5D C4D C3D 136.4(2) . . ?
C6D C5D C4D 104.4(2) . . ?
C6D C5D H5DA 127.8 . . ?
C4D C5D H5DA 127.8 . . ?
N3D C6D C5D 109.64(19) . . ?
N3D C6D C7D 120.1(2) . . ?
C5D C6D C7D 130.2(2) . . ?
C6D C7D H7DA 109.5 . . ?
C6D C7D H7DB 109.5 . . ?
H7DA C7D H7DB 109.5 . . ?
C6D C7D H7DC 109.5 . . ?
H7DA C7D H7DC 109.5 . . ?
H7DB C7D H7DC 109.5 . . ?
N2 C1E C2E 114.31(18) . . ?
N2 C1E H1EA 108.7 . . ?
C2E C1E H1EA 108.7 . . ?
N2 C1E H1EB 108.7 . . ?
C2E C1E H1EB 108.7 . . ?
H1EA C1E H1EB 107.6 . . ?
N1E C2E C1E 111.53(18) . . ?
N1E C2E H2EA 109.3 . . ?
C1E C2E H2EA 109.3 . . ?
N1E C2E H2EB 109.3 . . ?
C1E C2E H2EB 109.3 . . ?
H2EA C2E H2EB 108.0 . . ?
N1E C3E C4E 116.03(19) . . ?
N1E C3E H3EA 122.0 . . ?
C4E C3E H3EA 122.0 . . ?
N2E C4E C5E 108.95(19) . . ?
N2E C4E C3E 113.30(18) . . ?
C5E C4E C3E 137.7(2) . . ?
C6E C5E C4E 104.82(19) . . ?
C6E C5E H5EA 127.6 . . ?
C4E C5E H5EA 127.6 . . ?
N3E C6E C5E 109.70(18) . . ?
N3E C6E C7E 120.2(2) . . ?
C5E C6E C7E 130.1(2) . . ?
C6E C7E H7EA 109.5 . . ?
C6E C7E H7EB 109.5 . . ?
H7EA C7E H7EB 109.5 . . ?
C6E C7E H7EC 109.5 . . ?
H7EA C7E H7EC 109.5 . . ?
H7EB C7E H7EC 109.5 . . ?
N2 C1F C2F 114.74(17) . . ?
N2 C1F H1FA 108.6 . . ?
C2F C1F H1FA 108.6 . . ?
N2 C1F H1FB 108.6 . . ?
C2F C1F H1FB 108.6 . . ?
H1FA C1F H1FB 107.6 . . ?
N1F C2F C1F 110.12(17) . . ?
N1F C2F H2FA 109.6 . . ?
C1F C2F H2FA 109.6 . . ?
N1F C2F H2FB 109.6 . . ?
C1F C2F H2FB 109.6 . . ?
H2FA C2F H2FB 108.1 . . ?
N1F C3F C4F 115.51(19) . . ?
N1F C3F H3FA 122.2 . . ?
C4F C3F H3FA 122.2 . . ?
N2F C4F C5F 109.73(19) . . ?
N2F C4F C3F 112.9(2) . . ?
C5F C4F C3F 137.2(2) . . ?
C4F C5F C6F 104.5(2) . . ?
C4F C5F H5FA 127.7 . . ?
C6F C5F H5FA 127.7 . . ?
N3F C6F C5F 109.6(2) . . ?
N3F C6F C7F 120.4(2) . . ?
C5F C6F C7F 130.0(2) . . ?
C6F C7F H7FA 109.5 . . ?
C6F C7F H7FB 109.5 . . ?
H7FA C7F H7FB 109.5 . . ?
C6F C7F H7FC 109.5 . . ?
H7FA C7F H7FC 109.5 . . ?
H7FB C7F H7FC 109.5 . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S3 C1S H1S2 109.5 . . ?
O1S C1S H1S1 109.5 . . ?
H1S3 C1S H1S1 109.5 . . ?
H1S2 C1S H1S1 109.5 . . ?
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 N2B 1.9533(17) . ?
Fe1 N2C 1.9560(18) . ?
Fe1 N2A 1.9562(17) . ?
Fe1 N1A 1.9741(17) . ?
Fe1 N1B 1.9766(19) . ?
Fe1 N1C 1.9807(17) . ?
Fe2 N2F 1.9315(19) . ?
Fe2 N2E 1.9353(17) . ?
Fe2 N2D 1.9425(17) . ?
Fe2 N1D 1.9755(19) . ?
Fe2 N1F 1.9787(17) . ?
Fe2 N1E 1.9821(17) . ?
P1 F16 1.5842(14) . ?
P1 F11 1.5853(15) . ?
P1 F12 1.5859(17) . ?
P1 F13 1.5869(16) . ?
P1 F14 1.5886(14) . ?
P1 F15 1.5927(14) . ?
P2 F21 1.5629(18) . ?
P2 F24 1.5710(16) . ?
P2 F23 1.5758(17) . ?
P2 F25 1.5797(16) . ?
P2 F22 1.5797(18) . ?
P2 F26 1.5921(17) . ?
N1 C1A 1.435(3) . ?
N1 C1C 1.436(3) . ?
N1 C1B 1.436(3) . ?
N2 C1D 1.431(3) . ?
N2 C1F 1.435(3) . ?
N2 C1E 1.438(3) . ?
N1A C3A 1.285(3) . ?
N1A C2A 1.462(2) . ?
N2A C4A 1.340(3) . ?
N2A N3A 1.343(2) . ?
N3A C6A 1.346(3) . ?
N3A H3A 0.90(3) . ?
N1B C3B 1.288(3) . ?
N1B C2B 1.469(3) . ?
N2B C4B 1.338(3) . ?
N2B N3B 1.343(2) . ?
N3B C6B 1.351(3) . ?
N3B H3B 0.85(3) . ?
N1C C3C 1.278(3) . ?
N1C C2C 1.459(3) . ?
N2C N3C 1.343(2) . ?
N2C C4C 1.344(3) . ?
N3C C6C 1.353(3) . ?
N3C H3C 1.22(4) . ?
N1D C3D 1.289(3) . ?
N1D C2D 1.461(3) . ?
N2D N3D 1.340(2) . ?
N2D C4D 1.346(3) . ?
N3D C6D 1.354(3) . ?
N1E C3E 1.285(3) . ?
N1E C2E 1.461(2) . ?
N2E N3E 1.341(2) . ?
N2E C4E 1.354(3) . ?
N3E C6E 1.356(3) . ?
N1F C3F 1.278(3) . ?
N1F C2F 1.458(3) . ?
N2F N3F 1.349(2) . ?
N2F C4F 1.351(3) . ?
N3F C6F 1.352(3) . ?
C1A C2A 1.525(3) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.430(3) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.399(3) . ?
C5A C6A 1.374(3) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.491(3) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C1B C2B 1.525(3) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.439(3) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.397(3) . ?
C5B C6B 1.377(3) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.492(3) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C1C C2C 1.535(3) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C C4C 1.433(3) . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.391(3) . ?
C5C C6C 1.383(3) . ?
C5C H5CA 0.9500 . ?
C6C C7C 1.482(3) . ?
C7C H7CA 0.9800 . ?
C7C H7CB 0.9800 . ?
C7C H7CC 0.9800 . ?
C1D C2D 1.534(3) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C3D C4D 1.430(3) . ?
C3D H3DA 0.9500 . ?
C4D C5D 1.392(3) . ?
C5D C6D 1.380(3) . ?
C5D H5DA 0.9500 . ?
C6D C7D 1.498(3) . ?
C7D H7DA 0.9800 . ?
C7D H7DB 0.9800 . ?
C7D H7DC 0.9800 . ?
C1E C2E 1.525(3) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C3E C4E 1.430(3) . ?
C3E H3EA 0.9500 . ?
C4E C5E 1.387(3) . ?
C5E C6E 1.377(3) . ?
C5E H5EA 0.9500 . ?
C6E C7E 1.496(3) . ?
C7E H7EA 0.9800 . ?
C7E H7EB 0.9800 . ?
C7E H7EC 0.9800 . ?
C1F C2F 1.525(3) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C2F H2FA 0.9900 . ?
C2F H2FB 0.9900 . ?
C3F C4F 1.437(3) . ?
C3F H3FA 0.9500 . ?
C4F C5F 1.382(3) . ?
C5F C6F 1.386(3) . ?
C5F H5FA 0.9500 . ?
C6F C7F 1.493(3) . ?
C7F H7FA 0.9800 . ?
C7F H7FB 0.9800 . ?
C7F H7FC 0.9800 . ?
O1S C1S 1.287(4) . ?
O1S H1S 0.8383 . ?
C1S H1S3 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S1 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1S H1S F21 0.84 2.37 3.125(5) 150.5 2_775
N3A H3A N3F 0.90(3) 1.85(3) 2.743(2) 173(3) .
N3B H3B N3D 0.85(3) 1.89(3) 2.735(3) 175(3) .
N3C H3C N3E 1.22(4) 1.54(4) 2.752(2) 174(3) .
N3C H3C N2E 1.22(4) 2.59(4) 3.722(2) 155(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2B Fe1 N1A C3A -55.4(7) . . . . ?
N2C Fe1 N1A C3A 99.86(17) . . . . ?
N2A Fe1 N1A C3A 2.88(16) . . . . ?
N1B Fe1 N1A C3A -84.80(17) . . . . ?
N1C Fe1 N1A C3A 179.52(17) . . . . ?
N2B Fe1 N1A C2A 124.9(6) . . . . ?
N2C Fe1 N1A C2A -79.91(17) . . . . ?
N2A Fe1 N1A C2A -176.88(18) . . . . ?
N1B Fe1 N1A C2A 95.44(17) . . . . ?
N1C Fe1 N1A C2A -0.24(18) . . . . ?
N2B Fe1 N2A C4A 168.05(16) . . . . ?
N2C Fe1 N2A C4A -94.66(16) . . . . ?
N1A Fe1 N2A C4A -6.47(16) . . . . ?
N1B Fe1 N2A C4A 88.49(17) . . . . ?
N1C Fe1 N2A C4A -40.2(8) . . . . ?
N2B Fe1 N2A N3A 4.3(2) . . . . ?
N2C Fe1 N2A N3A 101.6(2) . . . . ?
N1A Fe1 N2A N3A -170.2(2) . . . . ?
N1B Fe1 N2A N3A -75.3(2) . . . . ?
N1C Fe1 N2A N3A 156.0(6) . . . . ?
C4A N2A N3A C6A 0.5(2) . . . . ?
Fe1 N2A N3A C6A 165.21(18) . . . . ?
N2B Fe1 N1B C3B 0.82(15) . . . . ?
N2C Fe1 N1B C3B -51.5(7) . . . . ?
N2A Fe1 N1B C3B 98.05(16) . . . . ?
N1A Fe1 N1B C3B 177.63(16) . . . . ?
N1C Fe1 N1B C3B -86.67(16) . . . . ?
N2B Fe1 N1B C2B -178.91(17) . . . . ?
N2C Fe1 N1B C2B 128.8(6) . . . . ?
N2A Fe1 N1B C2B -81.68(17) . . . . ?
N1A Fe1 N1B C2B -2.11(17) . . . . ?
N1C Fe1 N1B C2B 93.60(17) . . . . ?
N2C Fe1 N2B C4B 170.30(15) . . . . ?
N2A Fe1 N2B C4B -92.07(15) . . . . ?
N1A Fe1 N2B C4B -34.6(7) . . . . ?
N1B Fe1 N2B C4B -4.79(14) . . . . ?
N1C Fe1 N2B C4B 90.79(15) . . . . ?
N2C Fe1 N2B N3B 6.3(2) . . . . ?
N2A Fe1 N2B N3B 103.9(2) . . . . ?
N1A Fe1 N2B N3B 161.3(6) . . . . ?
N1B Fe1 N2B N3B -168.8(2) . . . . ?
N1C Fe1 N2B N3B -73.2(2) . . . . ?
C4B N2B N3B C6B 0.0(2) . . . . ?
Fe1 N2B N3B C6B 165.02(16) . . . . ?
N2B Fe1 N1C C3C 98.38(16) . . . . ?
N2C Fe1 N1C C3C 1.61(15) . . . . ?
N2A Fe1 N1C C3C -53.5(8) . . . . ?
N1A Fe1 N1C C3C -86.86(16) . . . . ?
N1B Fe1 N1C C3C 178.00(16) . . . . ?
N2B Fe1 N1C C2C -81.13(17) . . . . ?
N2C Fe1 N1C C2C -177.89(17) . . . . ?
N2A Fe1 N1C C2C 127.0(7) . . . . ?
N1A Fe1 N1C C2C 93.63(17) . . . . ?
N1B Fe1 N1C C2C -1.50(17) . . . . ?
N2B Fe1 N2C N3C 102.76(19) . . . . ?
N2A Fe1 N2C N3C 5.1(2) . . . . ?
N1A Fe1 N2C N3C -74.5(2) . . . . ?
N1B Fe1 N2C N3C 154.3(6) . . . . ?
N1C Fe1 N2C N3C -170.0(2) . . . . ?
N2B Fe1 N2C C4C -92.55(15) . . . . ?
N2A Fe1 N2C C4C 169.74(14) . . . . ?
N1A Fe1 N2C C4C 90.14(15) . . . . ?
N1B Fe1 N2C C4C -41.0(7) . . . . ?
N1C Fe1 N2C C4C -5.29(14) . . . . ?
C4C N2C N3C C6C -0.2(2) . . . . ?
Fe1 N2C N3C C6C 165.30(16) . . . . ?
N2F Fe2 N1D C3D -53.2(11) . . . . ?
N2E Fe2 N1D C3D 95.88(16) . . . . ?
N2D Fe2 N1D C3D -0.43(15) . . . . ?
N1F Fe2 N1D C3D -86.78(16) . . . . ?
N1E Fe2 N1D C3D 176.18(16) . . . . ?
N2F Fe2 N1D C2D 127.4(10) . . . . ?
N2E Fe2 N1D C2D -83.54(17) . . . . ?
N2D Fe2 N1D C2D -179.85(18) . . . . ?
N1F Fe2 N1D C2D 93.80(17) . . . . ?
N1E Fe2 N1D C2D -3.24(17) . . . . ?
N2F Fe2 N2D N3D 7.6(2) . . . . ?
N2E Fe2 N2D N3D 104.51(19) . . . . ?
N1D Fe2 N2D N3D -169.2(2) . . . . ?
N1F Fe2 N2D N3D -72.19(19) . . . . ?
N1E Fe2 N2D N3D 152.7(7) . . . . ?
N2F Fe2 N2D C4D 174.10(14) . . . . ?
N2E Fe2 N2D C4D -88.95(15) . . . . ?
N1D Fe2 N2D C4D -2.62(14) . . . . ?
N1F Fe2 N2D C4D 94.34(15) . . . . ?
N1E Fe2 N2D C4D -40.8(8) . . . . ?
C4D N2D N3D C6D 0.4(2) . . . . ?
Fe2 N2D N3D C6D 167.51(15) . . . . ?
N2F Fe2 N1E C3E 96.87(16) . . . . ?
N2E Fe2 N1E C3E 0.21(16) . . . . ?
N2D Fe2 N1E C3E -48.5(8) . . . . ?
N1D Fe2 N1E C3E -86.24(17) . . . . ?
N1F Fe2 N1E C3E 176.67(16) . . . . ?
N2F Fe2 N1E C2E -81.87(18) . . . . ?
N2E Fe2 N1E C2E -178.53(18) . . . . ?
N2D Fe2 N1E C2E 132.7(7) . . . . ?
N1D Fe2 N1E C2E 95.02(18) . . . . ?
N1F Fe2 N1E C2E -2.07(18) . . . . ?
N2F Fe2 N2E N3E 102.8(2) . . . . ?
N2D Fe2 N2E N3E 5.1(2) . . . . ?
N1D Fe2 N2E N3E -75.0(2) . . . . ?
N1F Fe2 N2E N3E 139.8(8) . . . . ?
N1E Fe2 N2E N3E -170.7(2) . . . . ?
N2F Fe2 N2E C4E -89.83(16) . . . . ?
N2D Fe2 N2E C4E 172.46(16) . . . . ?
N1D Fe2 N2E C4E 92.28(16) . . . . ?
N1F Fe2 N2E C4E -52.9(9) . . . . ?
N1E Fe2 N2E C4E -3.41(16) . . . . ?
C4E N2E N3E C6E 1.0(2) . . . . ?
Fe2 N2E N3E C6E 168.94(17) . . . . ?
N2F Fe2 N1F C3F 0.30(15) . . . . ?
N2E Fe2 N1F C3F -37.0(9) . . . . ?
N2D Fe2 N1F C3F 97.85(15) . . . . ?
N1D Fe2 N1F C3F 178.00(15) . . . . ?
N1E Fe2 N1F C3F -86.03(15) . . . . ?
N2F Fe2 N1F C2F -178.91(17) . . . . ?
N2E Fe2 N1F C2F 143.7(8) . . . . ?
N2D Fe2 N1F C2F -81.37(16) . . . . ?
N1D Fe2 N1F C2F -1.21(17) . . . . ?
N1E Fe2 N1F C2F 94.76(16) . . . . ?
N2E Fe2 N2F N3F 7.29(19) . . . . ?
N2D Fe2 N2F N3F 103.91(19) . . . . ?
N1D Fe2 N2F N3F 156.2(9) . . . . ?
N1F Fe2 N2F N3F -169.9(2) . . . . ?
N1E Fe2 N2F N3F -72.97(19) . . . . ?
N2E Fe2 N2F C4F 173.50(15) . . . . ?
N2D Fe2 N2F C4F -89.87(15) . . . . ?
N1D Fe2 N2F C4F -37.6(11) . . . . ?
N1F Fe2 N2F C4F -3.67(14) . . . . ?
N1E Fe2 N2F C4F 93.25(15) . . . . ?
C4F N2F N3F C6F 0.6(2) . . . . ?
Fe2 N2F N3F C6F 167.50(15) . . . . ?
C1C N1 C1A C2A 72.4(3) . . . . ?
C1B N1 C1A C2A -110.9(2) . . . . ?
C3A N1A C2A C1A 96.5(2) . . . . ?
Fe1 N1A C2A C1A -83.7(2) . . . . ?
N1 C1A C2A N1A 54.4(3) . . . . ?
C2A N1A C3A C4A -179.23(18) . . . . ?
Fe1 N1A C3A C4A 1.0(3) . . . . ?
N3A N2A C4A C5A -0.1(3) . . . . ?
Fe1 N2A C4A C5A -168.62(16) . . . . ?
N3A N2A C4A C3A 177.23(19) . . . . ?
Fe1 N2A C4A C3A 8.7(2) . . . . ?
N1A C3A C4A N2A -6.3(3) . . . . ?
N1A C3A C4A C5A 170.0(3) . . . . ?
N2A C4A C5A C6A -0.3(3) . . . . ?
C3A C4A C5A C6A -176.7(3) . . . . ?
N2A N3A C6A C5A -0.7(3) . . . . ?
N2A N3A C6A C7A -177.8(2) . . . . ?
C4A C5A C6A N3A 0.6(3) . . . . ?
C4A C5A C6A C7A 177.3(3) . . . . ?
C1A N1 C1B C2B 71.9(3) . . . . ?
C1C N1 C1B C2B -111.4(2) . . . . ?
C3B N1B C2B C1B 98.3(2) . . . . ?
Fe1 N1B C2B C1B -82.0(2) . . . . ?
N1 C1B C2B N1B 54.7(3) . . . . ?
C2B N1B C3B C4B -177.24(18) . . . . ?
Fe1 N1B C3B C4B 3.0(2) . . . . ?
N3B N2B C4B C5B -0.2(2) . . . . ?
Fe1 N2B C4B C5B -168.74(14) . . . . ?
N3B N2B C4B C3B 176.14(17) . . . . ?
Fe1 N2B C4B C3B 7.6(2) . . . . ?
N1B C3B C4B N2B -6.9(3) . . . . ?
N1B C3B C4B C5B 168.1(2) . . . . ?
N2B C4B C5B C6B 0.2(2) . . . . ?
C3B C4B C5B C6B -174.9(2) . . . . ?
N2B N3B C6B C5B 0.1(2) . . . . ?
N2B N3B C6B C7B -179.31(18) . . . . ?
C4B C5B C6B N3B -0.2(2) . . . . ?
C4B C5B C6B C7B 179.1(2) . . . . ?
C1A N1 C1C C2C -111.0(2) . . . . ?
C1B N1 C1C C2C 72.3(3) . . . . ?
C3C N1C C2C C1C 97.4(2) . . . . ?
Fe1 N1C C2C C1C -83.1(2) . . . . ?
N1 C1C C2C N1C 55.2(3) . . . . ?
C2C N1C C3C C4C -178.32(18) . . . . ?
Fe1 N1C C3C C4C 2.1(2) . . . . ?
N3C N2C C4C C5C -0.1(2) . . . . ?
Fe1 N2C C4C C5C -169.23(14) . . . . ?
N3C N2C C4C C3C 176.93(16) . . . . ?
Fe1 N2C C4C C3C 7.8(2) . . . . ?
N1C C3C C4C N2C -6.5(3) . . . . ?
N1C C3C C4C C5C 169.4(2) . . . . ?
N2C C4C C5C C6C 0.4(2) . . . . ?
C3C C4C C5C C6C -175.7(2) . . . . ?
N2C N3C C6C C5C 0.5(2) . . . . ?
N2C N3C C6C C7C -177.24(18) . . . . ?
C4C C5C C6C N3C -0.5(2) . . . . ?
C4C C5C C6C C7C 176.9(2) . . . . ?
C1F N2 C1D C2D -114.2(2) . . . . ?
C1E N2 C1D C2D 77.5(2) . . . . ?
C3D N1D C2D C1D 99.7(2) . . . . ?
Fe2 N1D C2D C1D -80.9(2) . . . . ?
N2 C1D C2D N1D 52.7(3) . . . . ?
C2D N1D C3D C4D -177.30(17) . . . . ?
Fe2 N1D C3D C4D 3.2(2) . . . . ?
N3D N2D C4D C5D -0.7(2) . . . . ?
Fe2 N2D C4D C5D -170.78(14) . . . . ?
N3D N2D C4D C3D 175.10(16) . . . . ?
Fe2 N2D C4D C3D 5.0(2) . . . . ?
N1D C3D C4D N2D -5.4(3) . . . . ?
N1D C3D C4D C5D 168.8(2) . . . . ?
N2D C4D C5D C6D 0.7(2) . . . . ?
C3D C4D C5D C6D -173.8(2) . . . . ?
N2D N3D C6D C5D 0.0(2) . . . . ?
N2D N3D C6D C7D -177.43(18) . . . . ?
C4D C5D C6D N3D -0.4(2) . . . . ?
C4D C5D C6D C7D 176.7(2) . . . . ?
C1D N2 C1E C2E -113.2(2) . . . . ?
C1F N2 C1E C2E 78.5(2) . . . . ?
C3E N1E C2E C1E 101.0(2) . . . . ?
Fe2 N1E C2E C1E -80.3(2) . . . . ?
N2 C1E C2E N1E 51.3(2) . . . . ?
C2E N1E C3E C4E -178.29(19) . . . . ?
Fe2 N1E C3E C4E 2.9(3) . . . . ?
N3E N2E C4E C5E -1.0(3) . . . . ?
Fe2 N2E C4E C5E -171.66(15) . . . . ?
N3E N2E C4E C3E 176.42(18) . . . . ?
Fe2 N2E C4E C3E 5.8(3) . . . . ?
N1E C3E C4E N2E -5.7(3) . . . . ?
N1E C3E C4E C5E 170.7(3) . . . . ?
N2E C4E C5E C6E 0.6(3) . . . . ?
C3E C4E C5E C6E -175.9(3) . . . . ?
N2E N3E C6E C5E -0.7(3) . . . . ?
N2E N3E C6E C7E 179.5(2) . . . . ?
C4E C5E C6E N3E 0.1(3) . . . . ?
C4E C5E C6E C7E 179.8(2) . . . . ?
C1D N2 C1F C2F 77.2(3) . . . . ?
C1E N2 C1F C2F -114.6(2) . . . . ?
C3F N1F C2F C1F 99.2(2) . . . . ?
Fe2 N1F C2F C1F -81.6(2) . . . . ?
N2 C1F C2F N1F 52.8(3) . . . . ?
C2F N1F C3F C4F -177.80(17) . . . . ?
Fe2 N1F C3F C4F 2.9(2) . . . . ?
N3F N2F C4F C5F -0.8(2) . . . . ?
Fe2 N2F C4F C5F -170.61(14) . . . . ?
N3F N2F C4F C3F 175.95(16) . . . . ?
Fe2 N2F C4F C3F 6.1(2) . . . . ?
N1F C3F C4F N2F -5.9(3) . . . . ?
N1F C3F C4F C5F 169.6(2) . . . . ?
N2F C4F C5F C6F 0.7(2) . . . . ?
C3F C4F C5F C6F -174.9(2) . . . . ?
N2F N3F C6F C5F -0.2(2) . . . . ?
N2F N3F C6F C7F -178.95(19) . . . . ?
C4F C5F C6F N3F -0.3(2) . . . . ?
C4F C5F C6F C7F 178.3(2) . . . . ?
