#------------------------------------------------------------------------------
#$Date: 2023-04-05 01:53:47 +0300 (Wed, 05 Apr 2023) $
#$Revision: 282359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/27/7712737.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_7712737
loop_
_publ_author_name
'Fischer, Paul J.'
'Roe, Charley B.'
'Stephenson, Jasmine N.'
'Dunscomb, Rachel J.'
'Carthy, Camille L.'
'Nataro, Chip'
'Young, Jr, Victor G'
_publ_section_title
;
 Exploring opportunities for tuning phenyltris(pyrazol-1-yl)borate
 donation by varying the extent of phenyl substituent fluorination.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00735a
_journal_year                    2023
_chemical_formula_moiety         'C34 H24 B2 F12 Fe N12'
_chemical_formula_sum            'C34 H24 B2 F12 Fe N12'
_chemical_formula_weight         906.12
_chemical_name_common            22120zz
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-23 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                104.507(4)
_cell_angle_beta                 105.302(4)
_cell_angle_gamma                103.887(4)
_cell_formula_units_Z            4
_cell_length_a                   15.6527(16)
_cell_length_b                   16.2542(16)
_cell_length_c                   16.687(2)
_cell_measurement_reflns_used    2941
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.09
_cell_measurement_theta_min      2.57
_cell_volume                     3745.4(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            155918
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.569
_diffrn_reflns_theta_min         2.085
_diffrn_source                   micro-focus
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.6478
_exptl_absorpt_correction_T_min  0.6290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2, (Sheldrick, 2016)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1824
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/pentane'
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   0.6478
_exptl_transmission_factor_min   0.6290
_refine_diff_density_max         1.273
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         22921
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0576P)²+4.1371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18614
_reflns_number_total             22921
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00735a2.cif
_cod_data_source_block           22120zz
_cod_original_cell_volume        3745.3(7)
_cod_database_code               7712737
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.910
_shelx_estimated_absorpt_t_max   0.982
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.500000 0.000000 1.000000 0.01569(7) Uani 1 2 d S . P . .
N1A N 0.40354(10) 0.05836(10) 1.00135(9) 0.0182(3) Uani 1 1 d . . . . .
N2A N 0.35725(10) 0.07606(9) 0.92891(9) 0.0168(2) Uani 1 1 d . . . . .
C1A C 0.38181(12) 0.10072(12) 1.06880(11) 0.0211(3) Uani 1 1 d . . . . .
H1A H 0.403282 0.098694 1.126872 0.025 Uiso 1 1 calc R U . . .
C2A C 0.32309(12) 0.14835(12) 1.04182(12) 0.0216(3) Uani 1 1 d . . . . .
H2A H 0.297462 0.184092 1.076678 0.026 Uiso 1 1 calc R U . . .
C3A C 0.31030(11) 0.13238(11) 0.95380(11) 0.0188(3) Uani 1 1 d . . . . .
H3A H 0.274509 0.156740 0.916570 0.023 Uiso 1 1 calc R U . . .
N3A N 0.54414(10) 0.07202(10) 0.93037(9) 0.0185(3) Uani 1 1 d . . . . .
N4A N 0.48194(10) 0.08515(10) 0.86400(9) 0.0180(3) Uani 1 1 d . . . . .
C4A C 0.62898(12) 0.12532(13) 0.94256(12) 0.0234(3) Uani 1 1 d . . . . .
H4A H 0.685653 0.128878 0.984155 0.028 Uiso 1 1 calc R U . . .
C5A C 0.62284(13) 0.17544(13) 0.88534(13) 0.0258(4) Uani 1 1 d . . . . .
H5A H 0.672649 0.218589 0.880698 0.031 Uiso 1 1 calc R U . . .
C6A C 0.52873(13) 0.14837(12) 0.83733(12) 0.0228(3) Uani 1 1 d . . . . .
H6A H 0.501217 0.170410 0.792884 0.027 Uiso 1 1 calc R U . . .
N5A N 0.41057(10) -0.09083(10) 0.89006(9) 0.0185(3) Uani 1 1 d . . . . .
N6A N 0.36102(10) -0.06457(10) 0.82659(9) 0.0173(3) Uani 1 1 d . . . . .
C7A C 0.38068(13) -0.18071(12) 0.86054(12) 0.0226(3) Uani 1 1 d . . . . .
H7A H 0.403680 -0.216961 0.891648 0.027 Uiso 1 1 calc R U . . .
C8A C 0.31063(14) -0.21389(12) 0.77721(12) 0.0251(3) Uani 1 1 d . . . . .
H8A H 0.277259 -0.275002 0.741831 0.030 Uiso 1 1 calc R U . . .
C9A C 0.30080(12) -0.13830(12) 0.75787(11) 0.0210(3) Uani 1 1 d . . . . .
H9A H 0.258866 -0.137938 0.705236 0.025 Uiso 1 1 calc R U . . .
B1A B 0.37595(13) 0.03741(13) 0.84223(12) 0.0173(3) Uani 1 1 d . . . . .
C10A C 0.30851(12) 0.04360(11) 0.75364(11) 0.0195(3) Uani 1 1 d . . . . .
C11A C 0.33467(13) 0.03162(12) 0.67826(12) 0.0235(3) Uani 1 1 d . . . . .
H11A H 0.394971 0.027161 0.682277 0.028 Uiso 1 1 calc R U . . .
C12A C 0.27407(14) 0.02618(13) 0.59791(12) 0.0264(4) Uani 1 1 d . . . . .
C13A C 0.18581(15) 0.03343(13) 0.58927(13) 0.0289(4) Uani 1 1 d . . . . .
H13A H 0.145253 0.031230 0.534645 0.035 Uiso 1 1 calc R U . . .
C14A C 0.15866(13) 0.04398(13) 0.66273(13) 0.0258(4) Uani 1 1 d . . . . .
C15A C 0.21795(13) 0.04746(12) 0.74295(12) 0.0218(3) Uani 1 1 d . . . . .
H15A H 0.196455 0.052588 0.791587 0.026 Uiso 1 1 calc R U . . .
C16A C 0.30244(16) 0.00730(15) 0.51768(13) 0.0337(4) Uani 1 1 d . . . . .
F1A F 0.39190(15) 0.0368(2) 0.53524(12) 0.1279(14) Uani 1 1 d . . . . .
F2A F 0.27736(19) -0.07892(12) 0.47502(15) 0.0867(8) Uani 1 1 d . . . . .
F3A F 0.2647(3) 0.0399(2) 0.45908(15) 0.1146(11) Uani 1 1 d . . . . .
C17A C 0.06331(17) 0.05063(19) 0.65525(16) 0.0417(5) Uani 1 1 d . . . . .
F4A F -0.00214(14) -0.02894(18) 0.6194(3) 0.1206(12) Uani 1 1 d . . . . .
F5A F 0.05599(18) 0.0886(3) 0.72736(14) 0.168(2) Uani 1 1 d . . . . .
F6A F 0.03363(17) 0.0895(2) 0.59952(19) 0.1002(9) Uani 1 1 d . . . . .
Fe1B Fe 0.000000 0.000000 0.000000 0.01627(7) Uani 1 2 d S . P . .
N1B N -0.03300(10) 0.06230(9) 0.09866(10) 0.0187(3) Uani 1 1 d . . . . .
N2B N 0.03306(10) 0.12936(10) 0.17145(10) 0.0198(3) Uani 1 1 d . . . . .
C1B C -0.11606(12) 0.05663(12) 0.10866(12) 0.0221(3) Uani 1 1 d . . . . .
H1B H -0.174583 0.015245 0.067658 0.026 Uiso 1 1 calc R U . . .
C2B C -0.10442(13) 0.12025(12) 0.18796(13) 0.0245(3) Uani 1 1 d . . . . .
H2B H -0.151742 0.130427 0.211074 0.029 Uiso 1 1 calc R U . . .
C3B C -0.00943(13) 0.16496(12) 0.22529(12) 0.0225(3) Uani 1 1 d . . . . .
H3B H 0.021214 0.212931 0.279912 0.027 Uiso 1 1 calc R U . . .
N3B N 0.10893(10) -0.00574(10) 0.08499(10) 0.0196(3) Uani 1 1 d . . . . .
N4B N 0.16232(10) 0.06860(10) 0.15672(10) 0.0205(3) Uani 1 1 d . . . . .
C4B C 0.14648(13) -0.07032(13) 0.09257(13) 0.0252(4) Uani 1 1 d . . . . .
H4B H 0.123381 -0.129579 0.051244 0.030 Uiso 1 1 calc R U . . .
C5B C 0.22451(15) -0.03836(14) 0.16986(14) 0.0311(4) Uani 1 1 d . . . . .
H5B H 0.263804 -0.070293 0.190985 0.037 Uiso 1 1 calc R U . . .
C6B C 0.23181(13) 0.04939(14) 0.20850(13) 0.0284(4) Uani 1 1 d . . . . .
H6B H 0.278041 0.089925 0.262680 0.034 Uiso 1 1 calc R U . . .
N5B N 0.07701(10) 0.11810(9) 0.00746(10) 0.0192(3) Uani 1 1 d . . . . .
N6B N 0.12848(10) 0.18371(9) 0.08736(10) 0.0195(3) Uani 1 1 d . . . . .
C7B C 0.07688(13) 0.15686(12) -0.05417(13) 0.0236(3) Uani 1 1 d . . . . .
H7B H 0.047051 0.126379 -0.115848 0.028 Uiso 1 1 calc R U . . .
C8B C 0.12710(14) 0.24902(13) -0.01481(14) 0.0277(4) Uani 1 1 d . . . . .
H8B H 0.137956 0.292209 -0.043398 0.033 Uiso 1 1 calc R U . . .
C9B C 0.15715(13) 0.26325(12) 0.07409(14) 0.0245(4) Uani 1 1 d . . . . .
H9B H 0.192358 0.319686 0.119058 0.029 Uiso 1 1 calc R U . . .
B1B B 0.13512(13) 0.15557(13) 0.17118(13) 0.0202(3) Uani 1 1 d . . . . .
C10B C 0.21015(12) 0.22939(12) 0.26288(12) 0.0236(3) Uani 1 1 d . . . . .
C11B C 0.28852(13) 0.29604(13) 0.26812(13) 0.0280(4) Uani 1 1 d . . . . .
H11B H 0.297410 0.301572 0.215301 0.034 Uiso 1 1 calc R U . . .
C12B C 0.35417(14) 0.35477(14) 0.34919(14) 0.0326(4) Uani 1 1 d . . . . .
C13B C 0.34492(15) 0.34742(15) 0.42755(14) 0.0342(5) Uani 1 1 d . . . . .
H13B H 0.389078 0.388234 0.482670 0.041 Uiso 1 1 calc R U . . .
C14B C 0.26966(15) 0.27904(14) 0.42369(13) 0.0294(4) Uani 1 1 d . . . . .
C15B C 0.20359(14) 0.22116(13) 0.34302(13) 0.0265(4) Uani 1 1 d . . . . .
H15B H 0.152650 0.174793 0.342043 0.032 Uiso 1 1 calc R U . . .
C16B C 0.43539(16) 0.42857(19) 0.35246(16) 0.0455(6) Uani 1 1 d . . . . .
F1B F 0.44930(15) 0.41744(17) 0.27657(13) 0.1011(10) Uani 1 1 d . . . . .
F2B F 0.42346(13) 0.50900(12) 0.37500(14) 0.0656(5) Uani 1 1 d . . . . .
F3B F 0.51544(10) 0.43772(13) 0.41327(13) 0.0637(5) Uani 1 1 d . . . . .
C17B C 0.26266(18) 0.26824(17) 0.50869(15) 0.0382(5) Uani 1 1 d . . . . .
F4B F 0.26405(18) 0.34351(12) 0.56375(12) 0.0749(6) Uani 1 1 d . . . . .
F5B F 0.18433(13) 0.20592(13) 0.49827(11) 0.0624(5) Uani 1 1 d . . . . .
F6B F 0.33263(15) 0.24507(17) 0.55036(13) 0.0747(6) Uani 1 1 d . . . . .
Fe1C Fe 0.000000 0.500000 0.500000 0.01514(7) Uani 1 2 d S . P . .
N1C N 0.03513(10) 0.62501(10) 0.50463(10) 0.0189(3) Uani 1 1 d . . . . .
N2C N 0.12168(10) 0.66484(10) 0.50361(10) 0.0189(3) Uani 1 1 d . . . . .
C1C C -0.00787(14) 0.68676(13) 0.51060(14) 0.0266(4) Uani 1 1 d . . . . .
H1C H -0.069554 0.676841 0.512424 0.032 Uiso 1 1 calc R U . . .
C2C C 0.05096(16) 0.76826(14) 0.51379(16) 0.0334(4) Uani 1 1 d . . . . .
H2C H 0.037882 0.823040 0.518258 0.040 Uiso 1 1 calc R U . . .
C3C C 0.13187(14) 0.75157(12) 0.50903(14) 0.0276(4) Uani 1 1 d . . . . .
H3C H 0.185941 0.793762 0.509457 0.033 Uiso 1 1 calc R U . . .
N3C N 0.12552(10) 0.52945(10) 0.58692(9) 0.0188(3) Uani 1 1 d . . . . .
N4C N 0.20502(10) 0.57435(10) 0.57570(9) 0.0184(3) Uani 1 1 d . . . . .
C4C C 0.15328(13) 0.49989(12) 0.65395(12) 0.0229(3) Uani 1 1 d . . . . .
H4C H 0.112396 0.467784 0.677106 0.027 Uiso 1 1 calc R U . . .
C5C C 0.25048(13) 0.52269(13) 0.68516(12) 0.0253(4) Uani 1 1 d . . . . .
H5C H 0.287886 0.509594 0.732084 0.030 Uiso 1 1 calc R U . . .
C6C C 0.28060(12) 0.56837(12) 0.63316(12) 0.0223(3) Uani 1 1 d . . . . .
H6C H 0.343850 0.591766 0.636992 0.027 Uiso 1 1 calc R U . . .
N5C N 0.05253(10) 0.47296(10) 0.40519(9) 0.0183(3) Uani 1 1 d . . . . .
N6C N 0.13932(10) 0.52452(10) 0.41413(9) 0.0188(3) Uani 1 1 d . . . . .
C7C C 0.02530(13) 0.40111(12) 0.33314(12) 0.0230(3) Uani 1 1 d . . . . .
H7C H -0.033618 0.354626 0.310375 0.028 Uiso 1 1 calc R U . . .
C8C C 0.09566(14) 0.40377(13) 0.29577(13) 0.0264(4) Uani 1 1 d . . . . .
H8C H 0.094471 0.360941 0.244554 0.032 Uiso 1 1 calc R U . . .
C9C C 0.16711(13) 0.48234(13) 0.34978(12) 0.0237(3) Uani 1 1 d . . . . .
H9C H 0.225992 0.503380 0.342989 0.028 Uiso 1 1 calc R U . . .
B1C B 0.19056(13) 0.61066(13) 0.49669(12) 0.0188(3) Uani 1 1 d . . . . .
C10C C 0.28358(12) 0.67617(12) 0.49319(11) 0.0210(3) Uani 1 1 d . . . . .
C11C C 0.28647(13) 0.69004(13) 0.41401(12) 0.0268(4) Uani 1 1 d . . . . .
H11C H 0.235452 0.655299 0.360828 0.032 Uiso 1 1 calc R U . . .
C12C C 0.36237(14) 0.75350(15) 0.41191(13) 0.0304(4) Uani 1 1 d . . . . .
C13C C 0.43779(14) 0.80599(15) 0.48818(13) 0.0307(4) Uani 1 1 d . . . . .
H13C H 0.490330 0.848234 0.486274 0.037 Uiso 1 1 calc R U . . .
C14C C 0.43466(12) 0.79538(14) 0.56686(12) 0.0255(4) Uani 1 1 d . . . . .
C15C C 0.35875(12) 0.73203(13) 0.56964(12) 0.0224(3) Uani 1 1 d . . . . .
H15C H 0.358084 0.726679 0.624892 0.027 Uiso 1 1 calc R U . . .
C16C C 0.36371(19) 0.76861(18) 0.32716(15) 0.0493(7) Uani 1 1 d D . . . .
F1C F 0.2877(2) 0.7294(4) 0.26244(19) 0.0923(18) Uani 0.668(3) 1 d D . P . .
F2C F 0.4239(4) 0.7292(4) 0.2971(3) 0.1037(14) Uani 0.668(3) 1 d D . P . .
F3C F 0.3983(4) 0.8519(2) 0.3359(2) 0.0881(15) Uani 0.668(3) 1 d D . P . .
F1C' F 0.4332(5) 0.8280(7) 0.3319(5) 0.0923(18) Uani 0.332(3) 1 d D . P . .
F2C' F 0.2889(7) 0.8065(8) 0.3006(5) 0.1037(14) Uani 0.332(3) 1 d D . P . .
F3C' F 0.3376(9) 0.7038(4) 0.2610(4) 0.0881(15) Uani 0.332(3) 1 d D . P . .
C17C C 0.51309(14) 0.85359(15) 0.65109(14) 0.0318(4) Uani 1 1 d . . . . .
F4C F 0.58201(11) 0.90781(16) 0.63907(11) 0.0784(7) Uani 1 1 d . . . . .
F5C F 0.48532(12) 0.90649(13) 0.70693(12) 0.0680(6) Uani 1 1 d . . . . .
F6C F 0.54803(12) 0.80563(11) 0.69669(11) 0.0558(4) Uani 1 1 d . . . . .
Fe1D Fe 1.000000 0.500000 0.000000 0.01730(7) Uani 1 2 d S . P . .
N1D N 0.87804(10) 0.50330(10) -0.06448(10) 0.0202(3) Uani 1 1 d . . . . .
N2D N 0.81422(10) 0.51036(10) -0.02318(10) 0.0197(3) Uani 1 1 d . . . . .
C1D C 0.83730(13) 0.49724(13) -0.14742(12) 0.0242(3) Uani 1 1 d . . . . .
H1D H 0.866093 0.491737 -0.191100 0.029 Uiso 1 1 calc R U . . .
C2D C 0.74602(14) 0.50009(14) -0.16135(13) 0.0273(4) Uani 1 1 d . . . . .
H2D H 0.701964 0.497018 -0.214478 0.033 Uiso 1 1 calc R U . . .
C3D C 0.73408(13) 0.50832(13) -0.08135(13) 0.0243(3) Uani 1 1 d . . . . .
H3D H 0.679006 0.511960 -0.068919 0.029 Uiso 1 1 calc R U . . .
N3D N 0.93242(10) 0.41211(10) 0.04408(10) 0.0201(3) Uani 1 1 d . . . . .
N4D N 0.86336(10) 0.42552(10) 0.07654(10) 0.0203(3) Uani 1 1 d . . . . .
C4D C 0.94422(13) 0.33616(12) 0.05427(13) 0.0237(3) Uani 1 1 d . . . . .
H4D H 0.987469 0.310216 0.036663 0.028 Uiso 1 1 calc R U . . .
C5D C 0.88390(13) 0.30045(13) 0.09448(13) 0.0262(4) Uani 1 1 d . . . . .
H5D H 0.877944 0.247011 0.109133 0.031 Uiso 1 1 calc R U . . .
C6D C 0.83490(13) 0.35927(13) 0.10833(12) 0.0238(3) Uani 1 1 d . . . . .
H6D H 0.788724 0.354118 0.135706 0.029 Uiso 1 1 calc R U . . .
N5D N 1.00342(11) 0.59706(10) 0.10052(10) 0.0215(3) Uani 1 1 d . . . . .
N6D N 0.92992(11) 0.59121(10) 0.13117(10) 0.0213(3) Uani 1 1 d . . . . .
C7D C 1.07529(14) 0.66739(13) 0.15989(14) 0.0294(4) Uani 1 1 d . . . . .
H7D H 1.134942 0.688141 0.154478 0.035 Uiso 1 1 calc R U . . .
C8D C 1.05032(16) 0.70617(16) 0.23116(15) 0.0372(5) Uani 1 1 d . . . . .
H8D H 1.088473 0.756509 0.282395 0.045 Uiso 1 1 calc R U . . .
C9D C 0.95880(15) 0.65582(14) 0.21113(13) 0.0302(4) Uani 1 1 d . . . . .
H9D H 0.921760 0.664732 0.247297 0.036 Uiso 1 1 calc R U . . .
B1D B 0.83721(14) 0.51167(13) 0.07404(13) 0.0199(3) Uani 1 1 d . . . . .
C10D C 0.74674(13) 0.51700(12) 0.10130(12) 0.0216(3) Uani 1 1 d . . . . .
C11D C 0.73741(13) 0.59864(12) 0.14413(13) 0.0235(3) Uani 1 1 d . . . . .
H11D H 0.787555 0.652893 0.160414 0.028 Uiso 1 1 calc R U . . .
C12D C 0.65690(13) 0.60272(12) 0.16355(12) 0.0235(3) Uani 1 1 d . . . . .
C13D C 0.58082(13) 0.52589(13) 0.13822(13) 0.0240(3) Uani 1 1 d . . . . .
H13D H 0.526185 0.528515 0.152009 0.029 Uiso 1 1 calc R U . . .
C14D C 0.58676(12) 0.44443(12) 0.09180(12) 0.0220(3) Uani 1 1 d . . . . .
C15D C 0.66763(12) 0.43990(12) 0.07354(12) 0.0220(3) Uani 1 1 d . . . . .
H15D H 0.669445 0.383447 0.041590 0.026 Uiso 1 1 calc R U . . .
C16D C 0.65332(16) 0.69255(14) 0.21178(15) 0.0310(4) Uani 1 1 d . . . . .
F1D F 0.65001(17) 0.74470(11) 0.16267(12) 0.0666(6) Uani 1 1 d . . . . .
F2D F 0.72944(12) 0.73833(11) 0.28345(11) 0.0541(4) Uani 1 1 d . . . . .
F3D F 0.58135(13) 0.68664(11) 0.23978(15) 0.0696(6) Uani 1 1 d . . . . .
C17D C 0.50563(13) 0.36081(13) 0.06668(14) 0.0279(4) Uani 1 1 d . . . . .
F4D F 0.42318(9) 0.37329(10) 0.03733(12) 0.0504(4) Uani 1 1 d . . . . .
F5D F 0.50721(9) 0.29175(9) 0.00487(10) 0.0402(3) Uani 1 1 d . . . . .
F6D F 0.50544(11) 0.33355(10) 0.13596(10) 0.0451(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N5A Fe1A N5A 180.0 2_657 . ?
N5A Fe1A N1A 92.65(6) 2_657 . ?
N5A Fe1A N1A 87.35(6) . . ?
N5A Fe1A N1A 87.35(6) 2_657 2_657 ?
N5A Fe1A N1A 92.64(6) . 2_657 ?
N1A Fe1A N1A 180.0 . 2_657 ?
N5A Fe1A N3A 91.30(6) 2_657 . ?
N5A Fe1A N3A 88.70(6) . . ?
N1A Fe1A N3A 88.38(6) . . ?
N1A Fe1A N3A 91.62(6) 2_657 . ?
N5A Fe1A N3A 88.70(6) 2_657 2_657 ?
N5A Fe1A N3A 91.30(6) . 2_657 ?
N1A Fe1A N3A 91.62(6) . 2_657 ?
N1A Fe1A N3A 88.38(6) 2_657 2_657 ?
N3A Fe1A N3A 180.0 . 2_657 ?
C1A N1A N2A 107.10(14) . . ?
C1A N1A Fe1A 130.25(12) . . ?
N2A N1A Fe1A 121.66(10) . . ?
C3A N2A N1A 108.66(13) . . ?
C3A N2A B1A 134.43(14) . . ?
N1A N2A B1A 116.59(13) . . ?
N1A C1A C2A 110.31(15) . . ?
N1A C1A H1A 124.8 . . ?
C2A C1A H1A 124.8 . . ?
C3A C2A C1A 105.09(15) . . ?
C3A C2A H2A 127.5 . . ?
C1A C2A H2A 127.5 . . ?
N2A C3A C2A 108.77(15) . . ?
N2A C3A H3A 125.6 . . ?
C2A C3A H3A 125.6 . . ?
C4A N3A N4A 106.90(14) . . ?
C4A N3A Fe1A 131.39(12) . . ?
N4A N3A Fe1A 120.98(11) . . ?
C6A N4A N3A 109.26(14) . . ?
C6A N4A B1A 132.66(15) . . ?
N3A N4A B1A 117.55(13) . . ?
N3A C4A C5A 110.39(16) . . ?
N3A C4A H4A 124.8 . . ?
C5A C4A H4A 124.8 . . ?
C6A C5A C4A 104.80(16) . . ?
C6A C5A H5A 127.6 . . ?
C4A C5A H5A 127.6 . . ?
N4A C6A C5A 108.63(16) . . ?
N4A C6A H6A 125.7 . . ?
C5A C6A H6A 125.7 . . ?
C7A N5A N6A 106.91(14) . . ?
C7A N5A Fe1A 133.61(12) . . ?
N6A N5A Fe1A 119.42(11) . . ?
C9A N6A N5A 109.41(14) . . ?
C9A N6A B1A 130.48(14) . . ?
N5A N6A B1A 120.05(13) . . ?
N5A C7A C8A 110.35(16) . . ?
N5A C7A H7A 124.8 . . ?
C8A C7A H7A 124.8 . . ?
C9A C8A C7A 104.79(16) . . ?
C9A C8A H8A 127.6 . . ?
C7A C8A H8A 127.6 . . ?
N6A C9A C8A 108.54(16) . . ?
N6A C9A H9A 125.7 . . ?
C8A C9A H9A 125.7 . . ?
N4A B1A N2A 104.65(13) . . ?
N4A B1A N6A 107.47(13) . . ?
N2A B1A N6A 107.24(13) . . ?
N4A B1A C10A 114.17(14) . . ?
N2A B1A C10A 116.27(14) . . ?
N6A B1A C10A 106.58(13) . . ?
C15A C10A C11A 116.60(16) . . ?
C15A C10A B1A 123.28(15) . . ?
C11A C10A B1A 119.47(15) . . ?
C12A C11A C10A 121.33(18) . . ?
C12A C11A H11A 119.3 . . ?
C10A C11A H11A 119.3 . . ?
C13A C12A C11A 121.30(18) . . ?
C13A C12A C16A 119.10(18) . . ?
C11A C12A C16A 119.53(19) . . ?
C14A C13A C12A 117.94(17) . . ?
C14A C13A H13A 121.0 . . ?
C12A C13A H13A 121.0 . . ?
C13A C14A C15A 121.22(18) . . ?
C13A C14A C17A 119.26(18) . . ?
C15A C14A C17A 119.51(19) . . ?
C14A C15A C10A 121.54(17) . . ?
C14A C15A H15A 119.2 . . ?
C10A C15A H15A 119.2 . . ?
F1A C16A F3A 106.7(3) . . ?
F1A C16A F2A 104.8(3) . . ?
F3A C16A F2A 104.4(2) . . ?
F1A C16A C12A 113.65(18) . . ?
F3A C16A C12A 114.0(2) . . ?
F2A C16A C12A 112.39(18) . . ?
F5A C17A F6A 108.4(3) . . ?
F5A C17A F4A 107.5(3) . . ?
F6A C17A F4A 100.3(3) . . ?
F5A C17A C14A 114.1(2) . . ?
F6A C17A C14A 113.6(2) . . ?
F4A C17A C14A 111.9(2) . . ?
N3B Fe1B N3B 180.0 2 . ?
N3B Fe1B N5B 88.38(6) 2 2 ?
N3B Fe1B N5B 91.62(6) . 2 ?
N3B Fe1B N5B 91.62(6) 2 . ?
N3B Fe1B N5B 88.38(6) . . ?
N5B Fe1B N5B 180.0 2 . ?
N3B Fe1B N1B 90.97(6) 2 . ?
N3B Fe1B N1B 89.03(6) . . ?
N5B Fe1B N1B 92.10(6) 2 . ?
N5B Fe1B N1B 87.90(6) . . ?
N3B Fe1B N1B 89.03(6) 2 2 ?
N3B Fe1B N1B 90.97(6) . 2 ?
N5B Fe1B N1B 87.90(6) 2 2 ?
N5B Fe1B N1B 92.10(6) . 2 ?
N1B Fe1B N1B 180.00(8) . 2 ?
C1B N1B N2B 106.71(14) . . ?
C1B N1B Fe1B 131.40(12) . . ?
N2B N1B Fe1B 121.71(11) . . ?
C3B N2B N1B 109.36(14) . . ?
C3B N2B B1B 133.68(15) . . ?
N1B N2B B1B 116.55(13) . . ?
N1B C1B C2B 110.30(16) . . ?
N1B C1B H1B 124.8 . . ?
C2B C1B H1B 124.8 . . ?
C3B C2B C1B 104.92(16) . . ?
C3B C2B H2B 127.5 . . ?
C1B C2B H2B 127.5 . . ?
N2B C3B C2B 108.72(16) . . ?
N2B C3B H3B 125.6 . . ?
C2B C3B H3B 125.6 . . ?
C4B N3B N4B 106.70(14) . . ?
C4B N3B Fe1B 134.39(13) . . ?
N4B N3B Fe1B 118.89(11) . . ?
C6B N4B N3B 109.38(15) . . ?
C6B N4B B1B 130.23(15) . . ?
N3B N4B B1B 120.27(14) . . ?
N3B C4B C5B 110.43(17) . . ?
N3B C4B H4B 124.8 . . ?
C5B C4B H4B 124.8 . . ?
C6B C5B C4B 104.74(17) . . ?
C6B C5B H5B 127.6 . . ?
C4B C5B H5B 127.6 . . ?
N4B C6B C5B 108.76(17) . . ?
N4B C6B H6B 125.6 . . ?
C5B C6B H6B 125.6 . . ?
C7B N5B N6B 107.16(14) . . ?
C7B N5B Fe1B 130.54(12) . . ?
N6B N5B Fe1B 120.95(11) . . ?
C9B N6B N5B 108.76(15) . . ?
C9B N6B B1B 134.11(15) . . ?
N5B N6B B1B 116.90(13) . . ?
N5B C7B C8B 110.17(17) . . ?
N5B C7B H7B 124.9 . . ?
C8B C7B H7B 124.9 . . ?
C9B C8B C7B 104.89(17) . . ?
C9B C8B H8B 127.6 . . ?
C7B C8B H8B 127.6 . . ?
N6B C9B C8B 108.98(16) . . ?
N6B C9B H9B 125.5 . . ?
C8B C9B H9B 125.5 . . ?
N4B B1B N2B 106.97(14) . . ?
N4B B1B N6B 108.07(14) . . ?
N2B B1B N6B 104.54(14) . . ?
N4B B1B C10B 107.92(14) . . ?
N2B B1B C10B 113.33(14) . . ?
N6B B1B C10B 115.60(15) . . ?
C11B C10B C15B 116.66(17) . . ?
C11B C10B B1B 123.70(17) . . ?
C15B C10B B1B 119.22(16) . . ?
C12B C11B C10B 121.45(19) . . ?
C12B C11B H11B 119.3 . . ?
C10B C11B H11B 119.3 . . ?
C13B C12B C11B 121.0(2) . . ?
C13B C12B C16B 118.93(19) . . ?
C11B C12B C16B 120.1(2) . . ?
C12B C13B C14B 118.41(18) . . ?
C12B C13B H13B 120.8 . . ?
C14B C13B H13B 120.8 . . ?
C13B C14B C15B 120.7(2) . . ?
C13B C14B C17B 118.26(19) . . ?
C15B C14B C17B 121.1(2) . . ?
C14B C15B C10B 121.72(19) . . ?
C14B C15B H15B 119.1 . . ?
C10B C15B H15B 119.1 . . ?
F1B C16B F3B 107.8(2) . . ?
F1B C16B F2B 105.9(3) . . ?
F3B C16B F2B 105.06(19) . . ?
F1B C16B C12B 113.47(19) . . ?
F3B C16B C12B 112.1(2) . . ?
F2B C16B C12B 111.9(2) . . ?
F6B C17B F4B 107.0(2) . . ?
F6B C17B F5B 106.2(2) . . ?
F4B C17B F5B 105.7(2) . . ?
F6B C17B C14B 112.0(2) . . ?
F4B C17B C14B 112.0(2) . . ?
F5B C17B C14B 113.47(19) . . ?
N1C Fe1C N1C 180.0 . 2_566 ?
N1C Fe1C N5C 91.80(6) . 2_566 ?
N1C Fe1C N5C 88.20(6) 2_566 2_566 ?
N1C Fe1C N5C 88.20(6) . . ?
N1C Fe1C N5C 91.80(6) 2_566 . ?
N5C Fe1C N5C 180.0 2_566 . ?
N1C Fe1C N3C 92.17(6) . 2_566 ?
N1C Fe1C N3C 87.83(6) 2_566 2_566 ?
N5C Fe1C N3C 88.85(6) 2_566 2_566 ?
N5C Fe1C N3C 91.15(6) . 2_566 ?
N1C Fe1C N3C 87.83(6) . . ?
N1C Fe1C N3C 92.17(6) 2_566 . ?
N5C Fe1C N3C 91.15(6) 2_566 . ?
N5C Fe1C N3C 88.85(6) . . ?
N3C Fe1C N3C 180.0 2_566 . ?
C1C N1C N2C 107.17(14) . . ?
C1C N1C Fe1C 133.86(13) . . ?
N2C N1C Fe1C 118.96(11) . . ?
C3C N2C N1C 109.08(15) . . ?
C3C N2C B1C 130.49(15) . . ?
N1C N2C B1C 120.42(13) . . ?
N1C C1C C2C 110.25(17) . . ?
N1C C1C H1C 124.9 . . ?
C2C C1C H1C 124.9 . . ?
C3C C2C C1C 104.79(17) . . ?
C3C C2C H2C 127.6 . . ?
C1C C2C H2C 127.6 . . ?
N2C C3C C2C 108.71(17) . . ?
N2C C3C H3C 125.6 . . ?
C2C C3C H3C 125.6 . . ?
C4C N3C N4C 106.69(14) . . ?
C4C N3C Fe1C 130.68(12) . . ?
N4C N3C Fe1C 121.60(11) . . ?
C6C N4C N3C 109.14(14) . . ?
C6C N4C B1C 134.01(14) . . ?
N3C N4C B1C 116.42(13) . . ?
N3C C4C C5C 110.54(16) . . ?
N3C C4C H4C 124.7 . . ?
C5C C4C H4C 124.7 . . ?
C6C C5C C4C 104.95(16) . . ?
C6C C5C H5C 127.5 . . ?
C4C C5C H5C 127.5 . . ?
N4C C6C C5C 108.59(16) . . ?
N4C C6C H6C 125.7 . . ?
C5C C6C H6C 125.7 . . ?
C7C N5C N6C 106.86(14) . . ?
C7C N5C Fe1C 131.41(12) . . ?
N6C N5C Fe1C 120.79(11) . . ?
C9C N6C N5C 109.36(14) . . ?
C9C N6C B1C 132.55(15) . . ?
N5C N6C B1C 117.72(13) . . ?
N5C C7C C8C 110.49(16) . . ?
N5C C7C H7C 124.8 . . ?
C8C C7C H7C 124.8 . . ?
C9C C8C C7C 104.65(16) . . ?
C9C C8C H8C 127.7 . . ?
C7C C8C H8C 127.7 . . ?
N6C C9C C8C 108.58(16) . . ?
N6C C9C H9C 125.7 . . ?
C8C C9C H9C 125.7 . . ?
N6C B1C N2C 107.90(14) . . ?
N6C B1C N4C 104.07(13) . . ?
N2C B1C N4C 107.19(13) . . ?
N6C B1C C10C 114.09(14) . . ?
N2C B1C C10C 107.42(14) . . ?
N4C B1C C10C 115.76(14) . . ?
C15C C10C C11C 116.56(16) . . ?
C15C C10C B1C 121.93(15) . . ?
C11C C10C B1C 120.77(15) . . ?
C12C C11C C10C 121.35(17) . . ?
C12C C11C H11C 119.3 . . ?
C10C C11C H11C 119.3 . . ?
C13C C12C C11C 121.06(17) . . ?
C13C C12C C16C 118.20(17) . . ?
C11C C12C C16C 120.73(18) . . ?
C14C C13C C12C 118.34(17) . . ?
C14C C13C H13C 120.8 . . ?
C12C C13C H13C 120.8 . . ?
C13C C14C C15C 120.99(17) . . ?
C13C C14C C17C 119.81(17) . . ?
C15C C14C C17C 119.19(17) . . ?
C14C C15C C10C 121.62(16) . . ?
C14C C15C H15C 119.2 . . ?
C10C C15C H15C 119.2 . . ?
F3C' C16C F1C' 112.2(6) . . ?
F3C' C16C F1C 46.2(5) . . ?
F1C' C16C F1C 127.0(4) . . ?
F3C' C16C F3C 127.7(4) . . ?
F1C' C16C F3C 34.4(5) . . ?
F1C C16C F3C 111.8(4) . . ?
F3C' C16C F2C 56.4(5) . . ?
F1C' C16C F2C 70.6(6) . . ?
F1C C16C F2C 101.6(3) . . ?
F3C C16C F2C 103.8(3) . . ?
F3C' C16C F2C' 98.2(6) . . ?
F1C' C16C F2C' 101.3(6) . . ?
F1C C16C F2C' 53.7(4) . . ?
F3C C16C F2C' 69.1(5) . . ?
F2C C16C F2C' 143.3(3) . . ?
F3C' C16C C12C 118.7(3) . . ?
F1C' C16C C12C 116.3(4) . . ?
F1C C16C C12C 115.7(2) . . ?
F3C C16C C12C 113.5(3) . . ?
F2C C16C C12C 109.0(3) . . ?
F2C' C16C C12C 106.6(3) . . ?
F3C' F1C F2C' 132.0(7) . . ?
F3C' F1C C16C 64.0(4) . . ?
F2C' F1C C16C 71.5(4) . . ?
F3C' F2C C16C 54.6(4) . . ?
F3C' F2C F1C' 94.3(5) . . ?
C16C F2C F1C' 50.1(3) . . ?
F1C' F3C C16C 69.3(7) . . ?
F1C' F3C F2C' 125.8(8) . . ?
C16C F3C F2C' 60.9(4) . . ?
F3C F1C' C16C 76.2(6) . . ?
F3C F1C' F2C 132.9(8) . . ?
C16C F1C' F2C 59.3(4) . . ?
F1C F2C' C16C 54.8(3) . . ?
F1C F2C' F3C 96.5(4) . . ?
C16C F2C' F3C 49.9(3) . . ?
F1C F3C' C16C 69.8(5) . . ?
F1C F3C' F2C 136.6(7) . . ?
C16C F3C' F2C 69.0(5) . . ?
F4C C17C F6C 108.63(19) . . ?
F4C C17C F5C 105.8(2) . . ?
F6C C17C F5C 103.74(19) . . ?
F4C C17C C14C 113.15(17) . . ?
F6C C17C C14C 112.23(19) . . ?
F5C C17C C14C 112.63(18) . . ?
N1D Fe1D N1D 180.0 . 2_765 ?
N1D Fe1D N5D 87.57(6) . . ?
N1D Fe1D N5D 92.43(6) 2_765 . ?
N1D Fe1D N5D 92.43(6) . 2_765 ?
N1D Fe1D N5D 87.57(6) 2_765 2_765 ?
N5D Fe1D N5D 180.0 . 2_765 ?
N1D Fe1D N3D 92.76(6) . 2_765 ?
N1D Fe1D N3D 87.24(6) 2_765 2_765 ?
N5D Fe1D N3D 91.61(6) . 2_765 ?
N5D Fe1D N3D 88.39(6) 2_765 2_765 ?
N1D Fe1D N3D 87.24(6) . . ?
N1D Fe1D N3D 92.76(6) 2_765 . ?
N5D Fe1D N3D 88.39(6) . . ?
N5D Fe1D N3D 91.61(6) 2_765 . ?
N3D Fe1D N3D 180.0 2_765 . ?
C1D N1D N2D 106.85(15) . . ?
C1D N1D Fe1D 133.33(13) . . ?
N2D N1D Fe1D 119.79(11) . . ?
C3D N2D N1D 109.33(15) . . ?
C3D N2D B1D 130.36(15) . . ?
N1D N2D B1D 120.10(14) . . ?
N1D C1D C2D 110.48(17) . . ?
N1D C1D H1D 124.8 . . ?
C2D C1D H1D 124.8 . . ?
C3D C2D C1D 104.90(17) . . ?
C3D C2D H2D 127.5 . . ?
C1D C2D H2D 127.5 . . ?
N2D C3D C2D 108.44(16) . . ?
N2D C3D H3D 125.8 . . ?
C2D C3D H3D 125.8 . . ?
C4D N3D N4D 106.72(14) . . ?
C4D N3D Fe1D 131.27(13) . . ?
N4D N3D Fe1D 121.89(11) . . ?
C6D N4D N3D 109.30(14) . . ?
C6D N4D B1D 133.59(15) . . ?
N3D N4D B1D 117.03(13) . . ?
N3D C4D C5D 110.23(16) . . ?
N3D C4D H4D 124.9 . . ?
C5D C4D H4D 124.9 . . ?
C6D C5D C4D 105.12(16) . . ?
C6D C5D H5D 127.4 . . ?
C4D C5D H5D 127.4 . . ?
N4D C6D C5D 108.59(16) . . ?
N4D C6D H6D 125.7 . . ?
C5D C6D H6D 125.7 . . ?
C7D N5D N6D 106.81(15) . . ?
C7D N5D Fe1D 130.26(13) . . ?
N6D N5D Fe1D 121.77(11) . . ?
C9D N6D N5D 108.98(15) . . ?
C9D N6D B1D 134.03(16) . . ?
N5D N6D B1D 116.80(14) . . ?
N5D C7D C8D 110.35(18) . . ?
N5D C7D H7D 124.8 . . ?
C8D C7D H7D 124.8 . . ?
C9D C8D C7D 105.07(18) . . ?
C9D C8D H8D 127.5 . . ?
C7D C8D H8D 127.5 . . ?
N6D C9D C8D 108.73(18) . . ?
N6D C9D H9D 125.6 . . ?
C8D C9D H9D 125.6 . . ?
N4D B1D N2D 106.59(14) . . ?
N4D B1D N6D 104.63(14) . . ?
N2D B1D N6D 107.56(14) . . ?
N4D B1D C10D 114.50(14) . . ?
N2D B1D C10D 107.49(14) . . ?
N6D B1D C10D 115.57(15) . . ?
C11D C10D C15D 116.12(16) . . ?
C11D C10D B1D 122.62(16) . . ?
C15D C10D B1D 120.83(16) . . ?
C12D C11D C10D 122.08(17) . . ?
C12D C11D H11D 119.0 . . ?
C10D C11D H11D 119.0 . . ?
C13D C12D C11D 120.97(17) . . ?
C13D C12D C16D 120.14(17) . . ?
C11D C12D C16D 118.88(17) . . ?
C12D C13D C14D 117.95(17) . . ?
C12D C13D H13D 121.0 . . ?
C14D C13D H13D 121.0 . . ?
C15D C14D C13D 121.21(17) . . ?
C15D C14D C17D 120.67(16) . . ?
C13D C14D C17D 118.02(16) . . ?
C14D C15D C10D 121.54(17) . . ?
C14D C15D H15D 119.2 . . ?
C10D C15D H15D 119.2 . . ?
F1D C16D F3D 107.9(2) . . ?
F1D C16D F2D 105.53(19) . . ?
F3D C16D F2D 105.7(2) . . ?
F1D C16D C12D 111.88(18) . . ?
F3D C16D C12D 113.36(18) . . ?
F2D C16D C12D 112.03(17) . . ?
F5D C17D F4D 107.56(17) . . ?
F5D C17D F6D 106.00(17) . . ?
F4D C17D F6D 106.53(17) . . ?
F5D C17D C14D 113.07(16) . . ?
F4D C17D C14D 112.22(17) . . ?
F6D C17D C14D 111.06(17) . . ?
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 N5A 1.9494(15) 2_657 ?
Fe1A N5A 1.9494(15) . ?
Fe1A N1A 1.9684(14) . ?
Fe1A N1A 1.9685(14) 2_657 ?
Fe1A N3A 1.9786(14) . ?
Fe1A N3A 1.9786(14) 2_657 ?
N1A C1A 1.335(2) . ?
N1A N2A 1.3716(19) . ?
N2A C3A 1.358(2) . ?
N2A B1A 1.558(2) . ?
C1A C2A 1.394(2) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.376(2) . ?
C2A H2A 0.9500 . ?
C3A H3A 0.9500 . ?
N3A C4A 1.331(2) . ?
N3A N4A 1.3672(19) . ?
N4A C6A 1.353(2) . ?
N4A B1A 1.552(2) . ?
C4A C5A 1.401(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.376(3) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
N5A C7A 1.336(2) . ?
N5A N6A 1.3627(19) . ?
N6A C9A 1.356(2) . ?
N6A B1A 1.561(2) . ?
C7A C8A 1.401(3) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.379(3) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
B1A C10A 1.616(2) . ?
C10A C15A 1.400(2) . ?
C10A C11A 1.405(2) . ?
C11A C12A 1.391(3) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.387(3) . ?
C12A C16A 1.502(3) . ?
C13A C14A 1.385(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.392(2) . ?
C14A C17A 1.497(3) . ?
C15A H15A 0.9500 . ?
C16A F1A 1.291(3) . ?
C16A F3A 1.300(3) . ?
C16A F2A 1.309(3) . ?
C17A F5A 1.256(3) . ?
C17A F6A 1.299(3) . ?
C17A F4A 1.316(4) . ?
Fe1B N3B 1.9476(15) 2 ?
Fe1B N3B 1.9476(15) . ?
Fe1B N5B 1.9606(14) 2 ?
Fe1B N5B 1.9606(14) . ?
Fe1B N1B 1.9665(15) . ?
Fe1B N1B 1.9666(15) 2 ?
N1B C1B 1.338(2) . ?
N1B N2B 1.3657(19) . ?
N2B C3B 1.351(2) . ?
N2B B1B 1.553(2) . ?
C1B C2B 1.397(3) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.376(3) . ?
C2B H2B 0.9500 . ?
C3B H3B 0.9500 . ?
N3B C4B 1.337(2) . ?
N3B N4B 1.3616(19) . ?
N4B C6B 1.353(2) . ?
N4B B1B 1.552(2) . ?
C4B C5B 1.398(3) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.373(3) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
N5B C7B 1.334(2) . ?
N5B N6B 1.368(2) . ?
N6B C9B 1.356(2) . ?
N6B B1B 1.563(3) . ?
C7B C8B 1.401(3) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.372(3) . ?
C8B H8B 0.9500 . ?
C9B H9B 0.9500 . ?
B1B C10B 1.617(3) . ?
C10B C11B 1.394(3) . ?
C10B C15B 1.404(3) . ?
C11B C12B 1.395(3) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.384(3) . ?
C12B C16B 1.502(3) . ?
C13B C14B 1.387(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.389(3) . ?
C14B C17B 1.501(3) . ?
C15B H15B 0.9500 . ?
C16B F1B 1.317(3) . ?
C16B F3B 1.336(3) . ?
C16B F2B 1.339(3) . ?
C17B F6B 1.324(3) . ?
C17B F4B 1.325(3) . ?
C17B F5B 1.328(3) . ?
Fe1C N1C 1.9493(14) . ?
Fe1C N1C 1.9493(14) 2_566 ?
Fe1C N5C 1.9707(14) 2_566 ?
Fe1C N5C 1.9708(14) . ?
Fe1C N3C 1.9722(15) 2_566 ?
Fe1C N3C 1.9722(15) . ?
N1C C1C 1.334(2) . ?
N1C N2C 1.3607(19) . ?
N2C C3C 1.357(2) . ?
N2C B1C 1.556(2) . ?
C1C C2C 1.400(3) . ?
C1C H1C 0.9500 . ?
C2C C3C 1.375(3) . ?
C2C H2C 0.9500 . ?
C3C H3C 0.9500 . ?
N3C C4C 1.336(2) . ?
N3C N4C 1.3680(19) . ?
N4C C6C 1.353(2) . ?
N4C B1C 1.560(2) . ?
C4C C5C 1.392(3) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.377(3) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
N5C C7C 1.334(2) . ?
N5C N6C 1.3616(19) . ?
N6C C9C 1.354(2) . ?
N6C B1C 1.553(2) . ?
C7C C8C 1.399(3) . ?
C7C H7C 0.9500 . ?
C8C C9C 1.378(3) . ?
C8C H8C 0.9500 . ?
C9C H9C 0.9500 . ?
B1C C10C 1.609(2) . ?
C10C C15C 1.397(2) . ?
C10C C11C 1.405(2) . ?
C11C C12C 1.389(3) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.386(3) . ?
C12C C16C 1.499(3) . ?
C13C C14C 1.378(3) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.393(2) . ?
C14C C17C 1.498(3) . ?
C15C H15C 0.9500 . ?
C16C F3C' 1.212(6) . ?
C16C F1C' 1.239(6) . ?
C16C F1C 1.266(3) . ?
C16C F3C 1.286(4) . ?
C16C F2C 1.388(5) . ?
C16C F2C' 1.468(7) . ?
F1C F3C' 0.973(10) . ?
F1C F2C' 1.248(10) . ?
F2C F3C' 1.239(11) . ?
F2C F1C' 1.522(11) . ?
F3C F1C' 0.749(12) . ?
F3C F2C' 1.570(10) . ?
C17C F4C 1.314(2) . ?
C17C F6C 1.330(3) . ?
C17C F5C 1.337(3) . ?
Fe1D N1D 1.9490(15) . ?
Fe1D N1D 1.9491(15) 2_765 ?
Fe1D N5D 1.9727(15) . ?
Fe1D N5D 1.9728(15) 2_765 ?
Fe1D N3D 1.9779(15) 2_765 ?
Fe1D N3D 1.9780(15) . ?
N1D C1D 1.329(2) . ?
N1D N2D 1.366(2) . ?
N2D C3D 1.356(2) . ?
N2D B1D 1.560(2) . ?
C1D C2D 1.400(3) . ?
C1D H1D 0.9500 . ?
C2D C3D 1.374(3) . ?
C2D H2D 0.9500 . ?
C3D H3D 0.9500 . ?
N3D C4D 1.336(2) . ?
N3D N4D 1.368(2) . ?
N4D C6D 1.349(2) . ?
N4D B1D 1.557(2) . ?
C4D C5D 1.395(3) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.375(3) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
N5D C7D 1.335(2) . ?
N5D N6D 1.370(2) . ?
N6D C9D 1.356(2) . ?
N6D B1D 1.561(2) . ?
C7D C8D 1.397(3) . ?
C7D H7D 0.9500 . ?
C8D C9D 1.372(3) . ?
C8D H8D 0.9500 . ?
C9D H9D 0.9500 . ?
B1D C10D 1.612(3) . ?
C10D C11D 1.402(3) . ?
C10D C15D 1.407(2) . ?
C11D C12D 1.394(3) . ?
C11D H11D 0.9500 . ?
C12D C13D 1.383(3) . ?
C12D C16D 1.502(3) . ?
C13D C14D 1.395(3) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.392(2) . ?
C14D C17D 1.497(3) . ?
C15D H15D 0.9500 . ?
C16D F1D 1.319(3) . ?
C16D F3D 1.321(3) . ?
C16D F2D 1.334(3) . ?
C17D F5D 1.331(2) . ?
C17D F4D 1.337(2) . ?
C17D F6D 1.338(3) . ?
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
C1A N1A N2A C3A 2.40(18) . . . . ?
Fe1A N1A N2A C3A -167.36(11) . . . . ?
C1A N1A N2A B1A 176.94(14) . . . . ?
Fe1A N1A N2A B1A 7.18(19) . . . . ?
N2A N1A C1A C2A -1.5(2) . . . . ?
Fe1A N1A C1A C2A 167.07(13) . . . . ?
N1A C1A C2A C3A 0.0(2) . . . . ?
N1A N2A C3A C2A -2.41(19) . . . . ?
B1A N2A C3A C2A -175.57(17) . . . . ?
C1A C2A C3A N2A 1.45(19) . . . . ?
C4A N3A N4A C6A -1.64(19) . . . . ?
Fe1A N3A N4A C6A 169.57(12) . . . . ?
C4A N3A N4A B1A -174.36(15) . . . . ?
Fe1A N3A N4A B1A -3.15(19) . . . . ?
N4A N3A C4A C5A 1.3(2) . . . . ?
Fe1A N3A C4A C5A -168.67(13) . . . . ?
N3A C4A C5A C6A -0.4(2) . . . . ?
N3A N4A C6A C5A 1.4(2) . . . . ?
B1A N4A C6A C5A 172.60(17) . . . . ?
C4A C5A C6A N4A -0.6(2) . . . . ?
C7A N5A N6A C9A -0.17(18) . . . . ?
Fe1A N5A N6A C9A -177.57(11) . . . . ?
C7A N5A N6A B1A 177.32(14) . . . . ?
Fe1A N5A N6A B1A -0.09(19) . . . . ?
N6A N5A C7A C8A -0.3(2) . . . . ?
Fe1A N5A C7A C8A 176.59(13) . . . . ?
N5A C7A C8A C9A 0.6(2) . . . . ?
N5A N6A C9A C8A 0.56(19) . . . . ?
B1A N6A C9A C8A -176.58(16) . . . . ?
C7A C8A C9A N6A -0.7(2) . . . . ?
C6A N4A B1A N2A -109.7(2) . . . . ?
N3A N4A B1A N2A 60.95(17) . . . . ?
C6A N4A B1A N6A 136.52(18) . . . . ?
N3A N4A B1A N6A -52.84(18) . . . . ?
C6A N4A B1A C10A 18.5(3) . . . . ?
N3A N4A B1A C10A -170.82(14) . . . . ?
C3A N2A B1A N4A 109.57(19) . . . . ?
N1A N2A B1A N4A -63.18(17) . . . . ?
C3A N2A B1A N6A -136.47(18) . . . . ?
N1A N2A B1A N6A 50.78(18) . . . . ?
C3A N2A B1A C10A -17.4(3) . . . . ?
N1A N2A B1A C10A 169.88(14) . . . . ?
C9A N6A B1A N4A -127.19(17) . . . . ?
N5A N6A B1A N4A 55.93(18) . . . . ?
C9A N6A B1A N2A 120.76(18) . . . . ?
N5A N6A B1A N2A -56.12(18) . . . . ?
C9A N6A B1A C10A -4.4(2) . . . . ?
N5A N6A B1A C10A 178.71(13) . . . . ?
N4A B1A C10A C15A -147.48(16) . . . . ?
N2A B1A C10A C15A -25.4(2) . . . . ?
N6A B1A C10A C15A 94.04(19) . . . . ?
N4A B1A C10A C11A 42.1(2) . . . . ?
N2A B1A C10A C11A 164.14(15) . . . . ?
N6A B1A C10A C11A -76.39(19) . . . . ?
C15A C10A C11A C12A 1.5(3) . . . . ?
B1A C10A C11A C12A 172.58(16) . . . . ?
C10A C11A C12A C13A 0.8(3) . . . . ?
C10A C11A C12A C16A -176.01(17) . . . . ?
C11A C12A C13A C14A -1.6(3) . . . . ?
C16A C12A C13A C14A 175.16(18) . . . . ?
C12A C13A C14A C15A 0.2(3) . . . . ?
C12A C13A C14A C17A -179.1(2) . . . . ?
C13A C14A C15A C10A 2.2(3) . . . . ?
C17A C14A C15A C10A -178.51(19) . . . . ?
C11A C10A C15A C14A -3.0(3) . . . . ?
B1A C10A C15A C14A -173.69(17) . . . . ?
C13A C12A C16A F1A 153.4(3) . . . . ?
C11A C12A C16A F1A -29.7(3) . . . . ?
C13A C12A C16A F3A 30.8(3) . . . . ?
C11A C12A C16A F3A -152.3(2) . . . . ?
C13A C12A C16A F2A -87.7(3) . . . . ?
C11A C12A C16A F2A 89.1(3) . . . . ?
C13A C14A C17A F5A -157.6(3) . . . . ?
C15A C14A C17A F5A 23.1(4) . . . . ?
C13A C14A C17A F6A -32.6(3) . . . . ?
C15A C14A C17A F6A 148.1(2) . . . . ?
C13A C14A C17A F4A 80.1(3) . . . . ?
C15A C14A C17A F4A -99.2(3) . . . . ?
C1B N1B N2B C3B -0.47(19) . . . . ?
Fe1B N1B N2B C3B 175.19(12) . . . . ?
C1B N1B N2B B1B -174.11(15) . . . . ?
Fe1B N1B N2B B1B 1.6(2) . . . . ?
N2B N1B C1B C2B 0.2(2) . . . . ?
Fe1B N1B C1B C2B -174.90(13) . . . . ?
N1B C1B C2B C3B 0.2(2) . . . . ?
N1B N2B C3B C2B 0.6(2) . . . . ?
B1B N2B C3B C2B 172.71(18) . . . . ?
C1B C2B C3B N2B -0.5(2) . . . . ?
C4B N3B N4B C6B -0.6(2) . . . . ?
Fe1B N3B N4B C6B 177.79(13) . . . . ?
C4B N3B N4B B1B -177.02(16) . . . . ?
Fe1B N3B N4B B1B 1.4(2) . . . . ?
N4B N3B C4B C5B 0.3(2) . . . . ?
Fe1B N3B C4B C5B -177.66(15) . . . . ?
N3B C4B C5B C6B 0.0(2) . . . . ?
N3B N4B C6B C5B 0.6(2) . . . . ?
B1B N4B C6B C5B 176.57(18) . . . . ?
C4B C5B C6B N4B -0.4(2) . . . . ?
C7B N5B N6B C9B 1.93(19) . . . . ?
Fe1B N5B N6B C9B -166.16(11) . . . . ?
C7B N5B N6B B1B 177.22(14) . . . . ?
Fe1B N5B N6B B1B 9.13(19) . . . . ?
N6B N5B C7B C8B -1.1(2) . . . . ?
Fe1B N5B C7B C8B 165.44(13) . . . . ?
N5B C7B C8B C9B -0.1(2) . . . . ?
N5B N6B C9B C8B -2.0(2) . . . . ?
B1B N6B C9B C8B -176.20(17) . . . . ?
C7B C8B C9B N6B 1.3(2) . . . . ?
C6B N4B B1B N2B -119.6(2) . . . . ?
N3B N4B B1B N2B 56.0(2) . . . . ?
C6B N4B B1B N6B 128.3(2) . . . . ?
N3B N4B B1B N6B -56.08(19) . . . . ?
C6B N4B B1B C10B 2.7(3) . . . . ?
N3B N4B B1B C10B 178.25(15) . . . . ?
C3B N2B B1B N4B 131.98(19) . . . . ?
N1B N2B B1B N4B -56.33(19) . . . . ?
C3B N2B B1B N6B -113.5(2) . . . . ?
N1B N2B B1B N6B 58.13(18) . . . . ?
C3B N2B B1B C10B 13.2(3) . . . . ?
N1B N2B B1B C10B -175.14(15) . . . . ?
C9B N6B B1B N4B -137.24(18) . . . . ?
N5B N6B B1B N4B 48.97(18) . . . . ?
C9B N6B B1B N2B 109.1(2) . . . . ?
N5B N6B B1B N2B -64.72(17) . . . . ?
C9B N6B B1B C10B -16.2(3) . . . . ?
N5B N6B B1B C10B 169.98(14) . . . . ?
N4B B1B C10B C11B 96.4(2) . . . . ?
N2B B1B C10B C11B -145.36(18) . . . . ?
N6B B1B C10B C11B -24.7(3) . . . . ?
N4B B1B C10B C15B -76.0(2) . . . . ?
N2B B1B C10B C15B 42.3(2) . . . . ?
N6B B1B C10B C15B 162.91(16) . . . . ?
C15B C10B C11B C12B -3.5(3) . . . . ?
B1B C10B C11B C12B -176.11(18) . . . . ?
C10B C11B C12B C13B 1.6(3) . . . . ?
C10B C11B C12B C16B -177.1(2) . . . . ?
C11B C12B C13B C14B 1.2(3) . . . . ?
C16B C12B C13B C14B 180.0(2) . . . . ?
C12B C13B C14B C15B -2.0(3) . . . . ?
C12B C13B C14B C17B 176.8(2) . . . . ?
C13B C14B C15B C10B 0.0(3) . . . . ?
C17B C14B C15B C10B -178.81(19) . . . . ?
C11B C10B C15B C14B 2.8(3) . . . . ?
B1B C10B C15B C14B 175.68(17) . . . . ?
C13B C12B C16B F1B 165.6(3) . . . . ?
C11B C12B C16B F1B -15.6(4) . . . . ?
C13B C12B C16B F3B 43.2(3) . . . . ?
C11B C12B C16B F3B -138.0(2) . . . . ?
C13B C12B C16B F2B -74.6(3) . . . . ?
C11B C12B C16B F2B 104.2(2) . . . . ?
C13B C14B C17B F6B -65.0(3) . . . . ?
C15B C14B C17B F6B 113.8(2) . . . . ?
C13B C14B C17B F4B 55.2(3) . . . . ?
C15B C14B C17B F4B -126.0(2) . . . . ?
C13B C14B C17B F5B 174.7(2) . . . . ?
C15B C14B C17B F5B -6.5(3) . . . . ?
C1C N1C N2C C3C 0.0(2) . . . . ?
Fe1C N1C N2C C3C -178.82(12) . . . . ?
C1C N1C N2C B1C -179.77(16) . . . . ?
Fe1C N1C N2C B1C 1.4(2) . . . . ?
N2C N1C C1C C2C -0.2(2) . . . . ?
Fe1C N1C C1C C2C 178.44(15) . . . . ?
N1C C1C C2C C3C 0.2(3) . . . . ?
N1C N2C C3C C2C 0.1(2) . . . . ?
B1C N2C C3C C2C 179.89(18) . . . . ?
C1C C2C C3C N2C -0.2(2) . . . . ?
C4C N3C N4C C6C 2.84(19) . . . . ?
Fe1C N3C N4C C6C -166.71(12) . . . . ?
C4C N3C N4C B1C 176.43(15) . . . . ?
Fe1C N3C N4C B1C 6.88(19) . . . . ?
N4C N3C C4C C5C -1.8(2) . . . . ?
Fe1C N3C C4C C5C 166.40(13) . . . . ?
N3C C4C C5C C6C 0.2(2) . . . . ?
N3C N4C C6C C5C -2.8(2) . . . . ?
B1C N4C C6C C5C -174.79(18) . . . . ?
C4C C5C C6C N4C 1.6(2) . . . . ?
C7C N5C N6C C9C -2.69(19) . . . . ?
Fe1C N5C N6C C9C 167.46(12) . . . . ?
C7C N5C N6C B1C -176.52(15) . . . . ?
Fe1C N5C N6C B1C -6.4(2) . . . . ?
N6C N5C C7C C8C 1.8(2) . . . . ?
Fe1C N5C C7C C8C -166.86(14) . . . . ?
N5C C7C C8C C9C -0.3(2) . . . . ?
N5C N6C C9C C8C 2.5(2) . . . . ?
B1C N6C C9C C8C 175.11(18) . . . . ?
C7C C8C C9C N6C -1.3(2) . . . . ?
C9C N6C B1C N2C 137.56(19) . . . . ?
N5C N6C B1C N2C -50.36(19) . . . . ?
C9C N6C B1C N4C -108.8(2) . . . . ?
N5C N6C B1C N4C 63.29(18) . . . . ?
C9C N6C B1C C10C 18.3(3) . . . . ?
N5C N6C B1C C10C -169.64(14) . . . . ?
C3C N2C B1C N6C -125.47(19) . . . . ?
N1C N2C B1C N6C 54.28(19) . . . . ?
C3C N2C B1C N4C 122.98(19) . . . . ?
N1C N2C B1C N4C -57.27(19) . . . . ?
C3C N2C B1C C10C -2.0(2) . . . . ?
N1C N2C B1C C10C 177.71(14) . . . . ?
C6C N4C B1C N6C 108.4(2) . . . . ?
N3C N4C B1C N6C -63.13(18) . . . . ?
C6C N4C B1C N2C -137.40(19) . . . . ?
N3C N4C B1C N2C 51.03(18) . . . . ?
C6C N4C B1C C10C -17.6(3) . . . . ?
N3C N4C B1C C10C 170.85(15) . . . . ?
N6C B1C C10C C15C -151.36(17) . . . . ?
N2C B1C C10C C15C 89.1(2) . . . . ?
N4C B1C C10C C15C -30.6(2) . . . . ?
N6C B1C C10C C11C 38.8(2) . . . . ?
N2C B1C C10C C11C -80.7(2) . . . . ?
N4C B1C C10C C11C 159.58(17) . . . . ?
C15C C10C C11C C12C 2.7(3) . . . . ?
B1C C10C C11C C12C 173.06(19) . . . . ?
C10C C11C C12C C13C -0.5(4) . . . . ?
C10C C11C C12C C16C -179.0(2) . . . . ?
C11C C12C C13C C14C -1.7(4) . . . . ?
C16C C12C C13C C14C 176.8(2) . . . . ?
C12C C13C C14C C15C 1.5(3) . . . . ?
C12C C13C C14C C17C -177.5(2) . . . . ?
C13C C14C C15C C10C 0.8(3) . . . . ?
C17C C14C C15C C10C 179.81(19) . . . . ?
C11C C10C C15C C14C -2.8(3) . . . . ?
B1C C10C C15C C14C -173.07(18) . . . . ?
C13C C12C C16C F3C' 138.3(7) . . . . ?
C11C C12C C16C F3C' -43.2(8) . . . . ?
C13C C12C C16C F1C' -0.2(8) . . . . ?
C11C C12C C16C F1C' 178.3(7) . . . . ?
C13C C12C C16C F1C -169.4(4) . . . . ?
C11C C12C C16C F1C 9.1(5) . . . . ?
C13C C12C C16C F3C -38.2(5) . . . . ?
C11C C12C C16C F3C 140.3(4) . . . . ?
C13C C12C C16C F2C 76.9(4) . . . . ?
C11C C12C C16C F2C -104.6(4) . . . . ?
C13C C12C C16C F2C' -112.2(6) . . . . ?
C11C C12C C16C F2C' 66.3(6) . . . . ?
F1C' C16C F1C F3C' 86.1(9) . . . . ?
F3C C16C F1C F3C' 121.9(5) . . . . ?
F2C C16C F1C F3C' 11.8(5) . . . . ?
F2C' C16C F1C F3C' 161.6(6) . . . . ?
C12C C16C F1C F3C' -106.1(5) . . . . ?
F3C' C16C F1C F2C' -161.6(6) . . . . ?
F1C' C16C F1C F2C' -75.5(8) . . . . ?
F3C C16C F1C F2C' -39.7(4) . . . . ?
F2C C16C F1C F2C' -149.8(4) . . . . ?
C12C C16C F1C F2C' 92.3(4) . . . . ?
F1C' C16C F2C F3C' -135.6(6) . . . . ?
F1C C16C F2C F3C' -10.2(4) . . . . ?
F3C C16C F2C F3C' -126.3(4) . . . . ?
F2C' C16C F2C F3C' -52.9(9) . . . . ?
C12C C16C F2C F3C' 112.4(4) . . . . ?
F3C' C16C F2C F1C' 135.6(6) . . . . ?
F1C C16C F2C F1C' 125.4(4) . . . . ?
F3C C16C F2C F1C' 9.3(5) . . . . ?
F2C' C16C F2C F1C' 82.7(8) . . . . ?
C12C C16C F2C F1C' -112.0(4) . . . . ?
F3C' C16C F3C F1C' -73.5(11) . . . . ?
F1C C16C F3C F1C' -124.3(7) . . . . ?
F2C C16C F3C F1C' -15.6(8) . . . . ?
F2C' C16C F3C F1C' -157.7(8) . . . . ?
C12C C16C F3C F1C' 102.6(7) . . . . ?
F3C' C16C F3C F2C' 84.2(8) . . . . ?
F1C' C16C F3C F2C' 157.7(8) . . . . ?
F1C C16C F3C F2C' 33.4(4) . . . . ?
F2C C16C F3C F2C' 142.2(4) . . . . ?
C12C C16C F3C F2C' -99.7(4) . . . . ?
F2C' F3C F1C' C16C -24.1(8) . . . . ?
C16C F3C F1C' F2C 18.9(9) . . . . ?
F2C' F3C F1C' F2C -5.2(17) . . . . ?
F3C' C16C F1C' F3C 124.9(8) . . . . ?
F1C C16C F1C' F3C 73.9(9) . . . . ?
F2C C16C F1C' F3C 164.0(8) . . . . ?
F2C' C16C F1C' F3C 21.2(8) . . . . ?
C12C C16C F1C' F3C -93.9(7) . . . . ?
F3C' C16C F1C' F2C -39.0(6) . . . . ?
F1C C16C F1C' F2C -90.0(6) . . . . ?
F3C C16C F1C' F2C -164.0(8) . . . . ?
F2C' C16C F1C' F2C -142.8(4) . . . . ?
C12C C16C F1C' F2C 102.2(4) . . . . ?
F3C' F2C F1C' F3C 13.4(14) . . . . ?
C16C F2C F1C' F3C -21.5(11) . . . . ?
F3C' F2C F1C' C16C 34.9(4) . . . . ?
F3C' F1C F2C' C16C -22.5(7) . . . . ?
F3C' F1C F2C' F3C 6.8(8) . . . . ?
C16C F1C F2C' F3C 29.3(3) . . . . ?
F3C' C16C F2C' F1C 13.3(4) . . . . ?
F1C' C16C F2C' F1C 128.0(5) . . . . ?
F3C C16C F2C' F1C 140.6(4) . . . . ?
F2C C16C F2C' F1C 55.5(9) . . . . ?
C12C C16C F2C' F1C -110.0(3) . . . . ?
F3C' C16C F2C' F3C -127.3(4) . . . . ?
F1C' C16C F2C' F3C -12.6(5) . . . . ?
F1C C16C F2C' F3C -140.6(4) . . . . ?
F2C C16C F2C' F3C -85.1(8) . . . . ?
C12C C16C F2C' F3C 109.4(3) . . . . ?
F1C' F3C F2C' F1C -5.5(11) . . . . ?
C16C F3C F2C' F1C -31.5(3) . . . . ?
F1C' F3C F2C' C16C 25.9(9) . . . . ?
F2C' F1C F3C' C16C 23.8(7) . . . . ?
F2C' F1C F3C' F2C 4.7(14) . . . . ?
C16C F1C F3C' F2C -19.0(8) . . . . ?
F1C' C16C F3C' F1C -120.7(6) . . . . ?
F3C C16C F3C' F1C -84.8(8) . . . . ?
F2C C16C F3C' F1C -166.1(6) . . . . ?
F2C' C16C F3C' F1C -14.9(5) . . . . ?
C12C C16C F3C' F1C 99.2(5) . . . . ?
F1C' C16C F3C' F2C 45.4(6) . . . . ?
F1C C16C F3C' F2C 166.1(6) . . . . ?
F3C C16C F3C' F2C 81.3(7) . . . . ?
F2C' C16C F3C' F2C 151.2(4) . . . . ?
C12C C16C F3C' F2C -94.7(4) . . . . ?
C16C F2C F3C' F1C 19.1(8) . . . . ?
F1C' F2C F3C' F1C -13.5(11) . . . . ?
F1C' F2C F3C' C16C -32.6(4) . . . . ?
C13C C14C C17C F4C -3.6(3) . . . . ?
C15C C14C C17C F4C 177.4(2) . . . . ?
C13C C14C C17C F6C -127.0(2) . . . . ?
C15C C14C C17C F6C 54.0(3) . . . . ?
C13C C14C C17C F5C 116.4(2) . . . . ?
C15C C14C C17C F5C -62.7(3) . . . . ?
C1D N1D N2D C3D 0.17(19) . . . . ?
Fe1D N1D N2D C3D -177.95(12) . . . . ?
C1D N1D N2D B1D 175.53(15) . . . . ?
Fe1D N1D N2D B1D -2.6(2) . . . . ?
N2D N1D C1D C2D -0.1(2) . . . . ?
Fe1D N1D C1D C2D 177.64(13) . . . . ?
N1D C1D C2D C3D 0.0(2) . . . . ?
N1D N2D C3D C2D -0.2(2) . . . . ?
B1D N2D C3D C2D -174.90(17) . . . . ?
C1D C2D C3D N2D 0.1(2) . . . . ?
C4D N3D N4D C6D 1.5(2) . . . . ?
Fe1D N3D N4D C6D -175.05(12) . . . . ?
C4D N3D N4D B1D 178.86(15) . . . . ?
Fe1D N3D N4D B1D 2.3(2) . . . . ?
N4D N3D C4D C5D -0.8(2) . . . . ?
Fe1D N3D C4D C5D 175.29(13) . . . . ?
N3D C4D C5D C6D -0.1(2) . . . . ?
N3D N4D C6D C5D -1.6(2) . . . . ?
B1D N4D C6D C5D -178.37(18) . . . . ?
C4D C5D C6D N4D 1.1(2) . . . . ?
C7D N5D N6D C9D -2.6(2) . . . . ?
Fe1D N5D N6D C9D 166.20(13) . . . . ?
C7D N5D N6D B1D -178.33(16) . . . . ?
Fe1D N5D N6D B1D -9.5(2) . . . . ?
N6D N5D C7D C8D 2.0(2) . . . . ?
Fe1D N5D C7D C8D -165.57(16) . . . . ?
N5D C7D C8D C9D -0.6(3) . . . . ?
N5D N6D C9D C8D 2.3(2) . . . . ?
B1D N6D C9D C8D 177.0(2) . . . . ?
C7D C8D C9D N6D -1.1(3) . . . . ?
C6D N4D B1D N2D -129.7(2) . . . . ?
N3D N4D B1D N2D 53.72(19) . . . . ?
C6D N4D B1D N6D 116.5(2) . . . . ?
N3D N4D B1D N6D -60.04(18) . . . . ?
C6D N4D B1D C10D -11.0(3) . . . . ?
N3D N4D B1D C10D 172.43(15) . . . . ?
C3D N2D B1D N4D 119.40(19) . . . . ?
N1D N2D B1D N4D -54.85(19) . . . . ?
C3D N2D B1D N6D -128.85(18) . . . . ?
N1D N2D B1D N6D 56.90(19) . . . . ?
C3D N2D B1D C10D -3.8(2) . . . . ?
N1D N2D B1D C10D -178.05(14) . . . . ?
C9D N6D B1D N4D -110.0(2) . . . . ?
N5D N6D B1D N4D 64.31(18) . . . . ?
C9D N6D B1D N2D 136.9(2) . . . . ?
N5D N6D B1D N2D -48.77(19) . . . . ?
C9D N6D B1D C10D 16.9(3) . . . . ?
N5D N6D B1D C10D -168.82(15) . . . . ?
N4D B1D C10D C11D 147.93(17) . . . . ?
N2D B1D C10D C11D -93.9(2) . . . . ?
N6D B1D C10D C11D 26.2(2) . . . . ?
N4D B1D C10D C15D -39.8(2) . . . . ?
N2D B1D C10D C15D 78.4(2) . . . . ?
N6D B1D C10D C15D -161.51(16) . . . . ?
C15D C10D C11D C12D 4.2(3) . . . . ?
B1D C10D C11D C12D 176.85(17) . . . . ?
C10D C11D C12D C13D -2.4(3) . . . . ?
C10D C11D C12D C16D 178.36(18) . . . . ?
C11D C12D C13D C14D -0.7(3) . . . . ?
C16D C12D C13D C14D 178.52(18) . . . . ?
C12D C13D C14D C15D 1.8(3) . . . . ?
C12D C13D C14D C17D 178.20(17) . . . . ?
C13D C14D C15D C10D 0.2(3) . . . . ?
C17D C14D C15D C10D -176.11(17) . . . . ?
C11D C10D C15D C14D -3.2(3) . . . . ?
B1D C10D C15D C14D -175.91(16) . . . . ?
C13D C12D C16D F1D -110.5(2) . . . . ?
C11D C12D C16D F1D 68.8(3) . . . . ?
C13D C12D C16D F3D 11.7(3) . . . . ?
C11D C12D C16D F3D -169.0(2) . . . . ?
C13D C12D C16D F2D 131.2(2) . . . . ?
C11D C12D C16D F2D -49.5(3) . . . . ?
C15D C14D C17D F5D -19.5(3) . . . . ?
C13D C14D C17D F5D 164.02(17) . . . . ?
C15D C14D C17D F4D -141.40(19) . . . . ?
C13D C14D C17D F4D 42.1(3) . . . . ?
C15D C14D C17D F6D 99.5(2) . . . . ?
C13D C14D C17D F6D -77.0(2) . . . . ?
