#------------------------------------------------------------------------------
#$Date: 2022-10-07 03:42:38 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278401 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/06/7130698.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_7130698
loop_
_publ_author_name
'Capó, Nuria'
'Barrios, Leoní A'
'Cardona, Joan'
'Ribas-Ariño, Jordi'
'Teat, Simon J.'
'Roubeau, Olivier'
'Aromí, Guillem'
_publ_section_title
;
 The template effect of a SiF₆²⁻ guest drives the
 formation of a heteroleptic Fe(II) coordination helicate.
;
_journal_issue                   78
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10969
_journal_page_last               10972
_journal_paper_doi               10.1039/d2cc04559a
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety
'C82 H64 Fe2 N18, 2(F6 P), F6 Si, 2(C H4 O), C7 H8'
_chemical_formula_sum            'C91 H80 F18 Fe2 N18 O2 P2 Si'
_chemical_formula_weight         2001.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-29 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.911(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.696(4)
_cell_length_b                   27.095(5)
_cell_length_c                   17.870(4)
_cell_measurement_reflns_used    43154
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.42
_cell_measurement_theta_min      1.55
_cell_volume                     8900(3)
_computing_cell_refinement
'DIALS 2theta refinement, DIALS 1.14.13-g10ecfbb15-release'
_computing_data_collection       'Global Phasing autoPROC package'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.14.13-g10ecfbb15-release (Winter, G. et al., 2018)
pointless (Evans, P., 2006)
XIA2 0.5.902-gffa11588-dials-1.14 (Winter, G., 2010)
;
_computing_molecular_graphics    'XP (Bruker, Sheldrick), PLATON (Spek, 2015)'
_computing_publication_material  'Mercury (CCDC), PLATON (Spek, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'MD2M - Maatel + Dectris PILATUS 6M'
_diffrn_measurement_method       'ω rotation at various κ'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'ALBA XALOC beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72931
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            64653
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        28.670
_diffrn_reflns_theta_max         28.670
_diffrn_reflns_theta_min         1.542
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.0.078: AIMLESS, version 0.7.4 : 13/12/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       block
_exptl_crystal_F_000             4092
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
 Flack x determined using 9234 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.116(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1212
_refine_ls_number_reflns         20656
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0992P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1496
_reflns_Friedel_coverage         0.991
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                19704
_reflns_number_total             20656
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04559a2.cif
_cod_data_source_block           lbjc58b_sq
_cod_depositor_comments
'Adding full bibliography for 7130696--7130701.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7130698
_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   0.933
_shelx_estimated_absorpt_t_max   0.971
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.63705(3) 0.42068(2) 0.45632(3) 0.03045(12) Uani 1 1 d . . . . .
Fe2 Fe 0.22831(3) 0.42607(2) 0.53545(3) 0.02967(12) Uani 1 1 d . . . . .
N1 N 0.7172(2) 0.48108(12) 0.5341(3) 0.0375(7) Uani 1 1 d . . . . .
N2 N 0.66110(18) 0.41974(11) 0.5934(2) 0.0315(6) Uani 1 1 d . . . . .
N3 N 0.64700(17) 0.38945(11) 0.6417(2) 0.0306(6) Uani 1 1 d . . . . .
H3B H 0.610207 0.368695 0.615830 0.037 Uiso 1 1 calc R U . . .
N4 N 0.35663(19) 0.34989(13) 0.6423(2) 0.0367(7) Uani 1 1 d . . . . .
H4A H 0.391556 0.367994 0.648791 0.044 Uiso 1 1 calc R U . . .
N5 N 0.2876(2) 0.36567(13) 0.6001(2) 0.0377(7) Uani 1 1 d . . . . .
N6 N 0.1515(2) 0.38035(15) 0.5239(3) 0.0411(7) Uani 1 1 d . . . . .
N7 N 0.72718(19) 0.37086(13) 0.4903(2) 0.0362(7) Uani 1 1 d . . . . .
N8 N 0.58912(17) 0.34816(11) 0.4247(2) 0.0308(6) Uani 1 1 d . . . . .
N9 N 0.52364(17) 0.32732(11) 0.3882(2) 0.0309(6) Uani 1 1 d . . . . .
H9A H 0.485268 0.343471 0.376010 0.037 Uiso 1 1 calc R U . . .
N10 N 0.22630(18) 0.36206(12) 0.3874(2) 0.0354(6) Uani 1 1 d . . . . .
H10A H 0.264375 0.343271 0.424693 0.042 Uiso 1 1 calc R U . . .
N11 N 0.20759(19) 0.40145(12) 0.4152(2) 0.0352(7) Uani 1 1 d . . . . .
N12 N 0.14845(19) 0.47457(12) 0.4422(2) 0.0348(6) Uani 1 1 d . . . . .
N13 N 0.61884(19) 0.44622(12) 0.3270(2) 0.0338(6) Uani 1 1 d . . . . .
N14 N 0.54107(19) 0.46615(11) 0.3892(2) 0.0329(6) Uani 1 1 d . . . . .
N15 N 0.5030(2) 0.48648(11) 0.4171(2) 0.0345(6) Uani 1 1 d . . . . .
H15B H 0.500508 0.473677 0.460488 0.041 Uiso 1 1 calc R U . . .
N16 N 0.3282(2) 0.49148(12) 0.5129(3) 0.0411(8) Uani 1 1 d . . . . .
H16A H 0.329890 0.472982 0.473724 0.049 Uiso 1 1 calc R U . . .
N17 N 0.3047(2) 0.47538(12) 0.5624(3) 0.0379(7) Uani 1 1 d . . . . .
N18 N 0.24429(19) 0.46314(13) 0.6453(2) 0.0360(7) Uani 1 1 d . . . . .
C1 C 0.8939(4) 0.5807(2) 0.7142(6) 0.0706(18) Uani 1 1 d . . . . .
H1A H 0.910296 0.575108 0.777906 0.106 Uiso 1 1 calc R U . . .
H1B H 0.934120 0.574432 0.709524 0.106 Uiso 1 1 calc R U . . .
H1C H 0.877586 0.614986 0.696689 0.106 Uiso 1 1 calc R U . . .
C2 C 0.7419(3) 0.51381(17) 0.5011(4) 0.0465(10) Uani 1 1 d . . . . .
H2A H 0.719467 0.514473 0.436470 0.056 Uiso 1 1 calc R U . . .
C3 C 0.7980(3) 0.54611(18) 0.5570(5) 0.0557(12) Uani 1 1 d . . . . .
H3A H 0.813361 0.568408 0.530672 0.067 Uiso 1 1 calc R U . . .
C4 C 0.8316(3) 0.54632(17) 0.6502(4) 0.0500(11) Uani 1 1 d . . . . .
C5 C 0.8059(3) 0.51309(16) 0.6860(3) 0.0434(9) Uani 1 1 d . . . . .
H5A H 0.827043 0.512299 0.750200 0.052 Uiso 1 1 calc R U . . .
C6 C 0.7489(2) 0.48148(13) 0.6248(3) 0.0353(7) Uani 1 1 d . . . . .
C7 C 0.7205(2) 0.44494(12) 0.6573(3) 0.0311(7) Uani 1 1 d . . . . .
C8 C 0.7446(2) 0.43101(14) 0.7465(3) 0.0340(7) Uani 1 1 d . . . . .
H8A H 0.785397 0.443573 0.803409 0.041 Uiso 1 1 calc R U . . .
C9 C 0.6959(2) 0.39478(13) 0.7342(3) 0.0335(7) Uani 1 1 d . . . . .
C10 C 0.6956(2) 0.36394(14) 0.8007(3) 0.0357(7) Uani 1 1 d . . . . .
C11 C 0.7599(2) 0.35630(19) 0.8880(3) 0.0472(10) Uani 1 1 d . . . . .
H11A H 0.802626 0.373615 0.905338 0.057 Uiso 1 1 calc R U . . .
C12 C 0.7629(3) 0.3234(2) 0.9511(3) 0.0575(13) Uani 1 1 d . . . . .
H12A H 0.806809 0.318850 1.010941 0.069 Uiso 1 1 calc R U . . .
C13 C 0.6995(3) 0.2974(2) 0.9236(3) 0.0475(10) Uani 1 1 d . . . . .
H13A H 0.701034 0.274455 0.964857 0.057 Uiso 1 1 calc R U . . .
C14 C 0.6347(2) 0.30497(16) 0.8369(3) 0.0388(8) Uani 1 1 d . . . . .
C15 C 0.6334(2) 0.33856(14) 0.7768(3) 0.0357(7) Uani 1 1 d . . . . .
H15A H 0.588884 0.344307 0.718051 0.043 Uiso 1 1 calc R U . . .
C16 C 0.5675(2) 0.27801(15) 0.8066(3) 0.0382(8) Uani 1 1 d . . . . .
C17 C 0.5691(3) 0.22677(17) 0.8197(3) 0.0445(9) Uani 1 1 d . . . . .
H17A H 0.614196 0.209609 0.852860 0.053 Uiso 1 1 calc R U . . .
C18 C 0.5043(3) 0.20106(17) 0.7837(4) 0.0515(11) Uani 1 1 d . . . . .
H18A H 0.505561 0.166335 0.791891 0.062 Uiso 1 1 calc R U . . .
C19 C 0.4391(3) 0.22521(16) 0.7371(3) 0.0454(9) Uani 1 1 d . . . . .
H19A H 0.395633 0.207318 0.714045 0.054 Uiso 1 1 calc R U . . .
C20 C 0.4362(2) 0.27669(15) 0.7230(3) 0.0384(8) Uani 1 1 d . . . . .
C21 C 0.5014(2) 0.30188(15) 0.7590(3) 0.0382(8) Uani 1 1 d . . . . .
H21A H 0.500125 0.336561 0.750331 0.046 Uiso 1 1 calc R U . . .
C22 C 0.3660(2) 0.30260(16) 0.6738(3) 0.0383(8) Uani 1 1 d . . . . .
C23 C 0.2990(2) 0.28687(16) 0.6502(3) 0.0405(8) Uani 1 1 d . . . . .
H23A H 0.287262 0.255661 0.662477 0.049 Uiso 1 1 calc R U . . .
C24 C 0.2523(2) 0.32710(16) 0.6042(3) 0.0368(8) Uani 1 1 d . . . . .
C25 C 0.1747(2) 0.33413(18) 0.5588(3) 0.0419(9) Uani 1 1 d . . . . .
C26 C 0.1274(3) 0.2971(2) 0.5487(4) 0.0567(13) Uani 1 1 d . . . . .
H26A H 0.145042 0.264856 0.571898 0.068 Uiso 1 1 calc R U . . .
C27 C 0.0541(3) 0.3083(3) 0.5041(4) 0.0652(16) Uani 1 1 d . . . . .
C28 C 0.0316(3) 0.3559(3) 0.4729(4) 0.0635(15) Uani 1 1 d . . . . .
H28A H -0.017717 0.364607 0.444651 0.076 Uiso 1 1 calc R U . . .
C29 C 0.0799(3) 0.3913(2) 0.4821(4) 0.0517(11) Uani 1 1 d . . . . .
H29A H 0.062691 0.423697 0.459010 0.062 Uiso 1 1 calc R U . . .
C30 C 0.0025(4) 0.2668(4) 0.4883(7) 0.104(3) Uani 1 1 d . U . . .
H30A H 0.030232 0.236315 0.516282 0.155 Uiso 1 1 calc R U . . .
H30B H -0.022148 0.275683 0.516680 0.155 Uiso 1 1 calc R U . . .
H30C H -0.033764 0.261817 0.421799 0.155 Uiso 1 1 calc R U . . .
C31 C 0.8891(3) 0.2567(2) 0.5796(5) 0.0628(14) Uani 1 1 d . . . . .
H31A H 0.864835 0.224538 0.564165 0.094 Uiso 1 1 calc R U . . .
H31B H 0.913816 0.259935 0.549653 0.094 Uiso 1 1 calc R U . . .
H31C H 0.924845 0.259302 0.646696 0.094 Uiso 1 1 calc R U . . .
C32 C 0.7972(3) 0.38249(18) 0.5297(4) 0.0472(10) Uani 1 1 d . . . . .
H32A H 0.810711 0.416328 0.538857 0.057 Uiso 1 1 calc R U . . .
C33 C 0.8507(2) 0.3471(2) 0.5575(4) 0.0509(11) Uani 1 1 d . . . . .
H33A H 0.899409 0.357050 0.584529 0.061 Uiso 1 1 calc R U . . .
C34 C 0.8331(3) 0.29739(19) 0.5459(4) 0.0470(10) Uani 1 1 d . . . . .
C35 C 0.7601(2) 0.28512(16) 0.5024(3) 0.0418(8) Uani 1 1 d . . . . .
H35A H 0.745138 0.251552 0.491463 0.050 Uiso 1 1 calc R U . . .
C36 C 0.7091(2) 0.32295(14) 0.4750(3) 0.0331(7) Uani 1 1 d . . . . .
C37 C 0.6326(2) 0.31155(13) 0.4325(3) 0.0321(7) Uani 1 1 d . . . . .
C38 C 0.5939(2) 0.26719(13) 0.3998(3) 0.0344(7) Uani 1 1 d . . . . .
H38A H 0.611558 0.236016 0.396803 0.041 Uiso 1 1 calc R U . . .
C39 C 0.5242(2) 0.27836(13) 0.3727(3) 0.0322(7) Uani 1 1 d . . . . .
C40 C 0.4606(2) 0.24644(14) 0.3365(3) 0.0359(7) Uani 1 1 d . . . . .
C41 C 0.4700(3) 0.19511(16) 0.3390(4) 0.0513(11) Uani 1 1 d . . . . .
H41A H 0.516701 0.181607 0.363673 0.062 Uiso 1 1 calc R U . . .
C42 C 0.4107(3) 0.16427(17) 0.3051(5) 0.0603(15) Uani 1 1 d . . . . .
H42A H 0.416965 0.129548 0.306277 0.072 Uiso 1 1 calc R U . . .
C43 C 0.3426(3) 0.18319(16) 0.2698(4) 0.0492(11) Uani 1 1 d . . . . .
H43A H 0.302544 0.161496 0.246630 0.059 Uiso 1 1 calc R U . . .
C44 C 0.3324(2) 0.23428(14) 0.2680(3) 0.0376(8) Uani 1 1 d . . . . .
C45 C 0.3918(2) 0.26521(13) 0.3005(3) 0.0348(7) Uani 1 1 d . . . . .
H45A H 0.385111 0.299935 0.298059 0.042 Uiso 1 1 calc R U . . .
C46 C 0.2602(2) 0.25388(15) 0.2337(3) 0.0375(8) Uani 1 1 d . . . . .
C47 C 0.1958(2) 0.23375(17) 0.1574(3) 0.0428(9) Uani 1 1 d . . . . .
H47A H 0.198474 0.206214 0.126589 0.051 Uiso 1 1 calc R U . . .
C48 C 0.1282(3) 0.25289(19) 0.1256(3) 0.0463(10) Uani 1 1 d . . . . .
H48A H 0.085413 0.238840 0.072898 0.056 Uiso 1 1 calc R U . . .
C49 C 0.1230(3) 0.29253(18) 0.1706(3) 0.0445(9) Uani 1 1 d . . . . .
H49A H 0.076721 0.305393 0.149443 0.053 Uiso 1 1 calc R U . . .
C50 C 0.1864(2) 0.31339(15) 0.2472(3) 0.0355(7) Uani 1 1 d . . . . .
C51 C 0.2546(2) 0.29454(15) 0.2787(3) 0.0360(7) Uani 1 1 d . . . . .
H51A H 0.297382 0.309127 0.330536 0.043 Uiso 1 1 calc R U . . .
C52 C 0.1792(2) 0.35488(15) 0.2948(3) 0.0356(7) Uani 1 1 d . . . . .
C53 C 0.1262(2) 0.39134(16) 0.2610(3) 0.0372(8) Uani 1 1 d . . . . .
H53A H 0.085022 0.396103 0.199001 0.045 Uiso 1 1 calc R U . . .
C54 C 0.1470(2) 0.41945(14) 0.3386(3) 0.0330(7) Uani 1 1 d . . . . .
C55 C 0.1164(2) 0.46333(15) 0.3525(3) 0.0361(7) Uani 1 1 d . . . . .
C56 C 0.0595(3) 0.49019(18) 0.2799(3) 0.0456(9) Uani 1 1 d . . . . .
H56A H 0.038506 0.480821 0.217781 0.055 Uiso 1 1 calc R U . . .
C57 C 0.0333(3) 0.5315(2) 0.2994(4) 0.0533(11) Uani 1 1 d . . . . .
C58 C 0.0662(3) 0.5425(2) 0.3914(4) 0.0561(12) Uani 1 1 d . . . . .
H58A H 0.049822 0.569880 0.407709 0.067 Uiso 1 1 calc R U . . .
C59 C 0.1221(3) 0.51414(17) 0.4590(3) 0.0443(9) Uani 1 1 d . . . . .
H59A H 0.143741 0.522895 0.521519 0.053 Uiso 1 1 calc R U . . .
C60 C -0.0293(4) 0.5615(3) 0.2209(5) 0.077(2) Uani 1 1 d . . . . .
H60A H -0.044321 0.547431 0.161580 0.116 Uiso 1 1 calc R U . . .
H60B H -0.070329 0.560870 0.225206 0.116 Uiso 1 1 calc R U . . .
H60C H -0.013425 0.595732 0.225172 0.116 Uiso 1 1 calc R U . . .
C61 C 0.6565(2) 0.43221(14) 0.2951(3) 0.0368(8) Uani 1 1 d . . . . .
H61A H 0.690621 0.406100 0.325763 0.044 Uiso 1 1 calc R U . . .
C62 C 0.6483(3) 0.45397(16) 0.2190(3) 0.0420(9) Uani 1 1 d . . . . .
H62A H 0.676289 0.443297 0.198246 0.050 Uiso 1 1 calc R U . . .
C63 C 0.5979(2) 0.49170(16) 0.1744(3) 0.0398(8) Uani 1 1 d . . . . .
H63A H 0.590934 0.507210 0.122102 0.048 Uiso 1 1 calc R U . . .
C64 C 0.5577(2) 0.50692(14) 0.2057(3) 0.0336(7) Uani 1 1 d . . . . .
H64A H 0.522976 0.532761 0.175444 0.040 Uiso 1 1 calc R U . . .
C65 C 0.5693(2) 0.48340(13) 0.2825(3) 0.0315(7) Uani 1 1 d . . . . .
C66 C 0.5315(2) 0.49651(13) 0.3235(3) 0.0311(7) Uani 1 1 d . . . . .
C67 C 0.4856(2) 0.53609(14) 0.3087(3) 0.0339(7) Uani 1 1 d . . . . .
H67A H 0.469463 0.562228 0.265428 0.041 Uiso 1 1 calc R U . . .
C68 C 0.4689(2) 0.52848(14) 0.3718(3) 0.0343(7) Uani 1 1 d . . . . .
C69 C 0.4268(2) 0.55765(13) 0.3950(3) 0.0343(7) Uani 1 1 d . . . . .
C70 C 0.4066(3) 0.60633(15) 0.3654(3) 0.0421(9) Uani 1 1 d . . . . .
H70A H 0.417783 0.620905 0.326699 0.050 Uiso 1 1 calc R U . . .
C71 C 0.3701(3) 0.63359(16) 0.3926(4) 0.0501(11) Uani 1 1 d . . . . .
H71A H 0.356963 0.666829 0.372631 0.060 Uiso 1 1 calc R U . . .
C72 C 0.3526(3) 0.61307(15) 0.4482(3) 0.0441(9) Uani 1 1 d . . . . .
H72A H 0.327285 0.632068 0.465588 0.053 Uiso 1 1 calc R U . . .
C73 C 0.3724(2) 0.56413(14) 0.4788(3) 0.0368(8) Uani 1 1 d . . . . .
C74 C 0.4096(2) 0.53693(14) 0.4515(3) 0.0358(8) Uani 1 1 d . . . . .
H74A H 0.423232 0.503796 0.471927 0.043 Uiso 1 1 calc R U . . .
C75 C 0.3490(2) 0.53928(14) 0.5304(3) 0.0362(7) Uani 1 1 d . . . . .
C76 C 0.3382(2) 0.55558(15) 0.5948(3) 0.0400(8) Uani 1 1 d . . . . .
H76A H 0.347125 0.587698 0.620700 0.048 Uiso 1 1 calc R U . . .
C77 C 0.3112(2) 0.51458(14) 0.6137(3) 0.0335(7) Uani 1 1 d . . . . .
C78 C 0.2827(2) 0.50658(15) 0.6675(3) 0.0346(7) Uani 1 1 d . . . . .
C79 C 0.2895(2) 0.53982(19) 0.7311(3) 0.0438(9) Uani 1 1 d . . . . .
H79A H 0.316066 0.569627 0.744842 0.053 Uiso 1 1 calc R U . . .
C80 C 0.2562(3) 0.5284(2) 0.7744(3) 0.0521(11) Uani 1 1 d . . . . .
H80A H 0.258858 0.550803 0.817101 0.063 Uiso 1 1 calc R U . . .
C81 C 0.2194(3) 0.4842(2) 0.7547(3) 0.0523(11) Uani 1 1 d . . . . .
H81A H 0.197293 0.475752 0.784558 0.063 Uiso 1 1 calc R U . . .
C82 C 0.2151(2) 0.45200(18) 0.6904(3) 0.0430(9) Uani 1 1 d . . . . .
H82A H 0.190829 0.421313 0.678336 0.052 Uiso 1 1 calc R U . . .
Si1 Si 0.43605(5) 0.37867(3) 0.50552(6) 0.02624(17) Uani 1 1 d . . . . .
F1 F 0.49198(13) 0.42731(7) 0.52754(16) 0.0328(4) Uani 1 1 d . . . . .
F2 F 0.50895(13) 0.34087(8) 0.55629(17) 0.0367(5) Uani 1 1 d . . . . .
F3 F 0.38043(13) 0.33197(8) 0.48740(17) 0.0371(5) Uani 1 1 d . . . . .
F4 F 0.36332(14) 0.41707(8) 0.45153(17) 0.0372(5) Uani 1 1 d . . . . .
F5 F 0.44958(13) 0.39060(8) 0.60830(15) 0.0353(4) Uani 1 1 d . . . . .
F6 F 0.42154(13) 0.37007(9) 0.40188(16) 0.0368(5) Uani 1 1 d . . . . .
P1 P 0.14076(13) 0.65815(9) 0.27980(15) 0.0829(6) Uani 1 1 d . . . . .
F7 F 0.1976(3) 0.6872(2) 0.3722(4) 0.1117(19) Uani 1 1 d . . . . .
F8 F 0.1782(4) 0.6073(2) 0.3352(6) 0.121(2) Uani 1 1 d . . . . .
F9 F 0.0863(4) 0.6262(4) 0.1905(6) 0.147(3) Uani 1 1 d . . . . .
F10 F 0.1032(4) 0.7071(3) 0.2267(6) 0.143(3) Uani 1 1 d . . . . .
F11 F 0.0900(3) 0.6561(2) 0.3123(5) 0.1079(17) Uani 1 1 d . . . . .
F12 F 0.1945(3) 0.6599(2) 0.2511(4) 0.1069(17) Uani 1 1 d . . . . .
P2 P 0.9504(2) 0.5218(3) 0.4866(2) 0.0707(14) Uani 0.524(11) 1 d D U P A 1
F13 F 0.9247(9) 0.5699(6) 0.4285(10) 0.117(4) Uani 0.524(11) 1 d D U P A 1
F14 F 0.9466(7) 0.5479(7) 0.5617(8) 0.118(4) Uani 0.524(11) 1 d D U P A 1
F15 F 0.9787(10) 0.4736(6) 0.5487(10) 0.139(4) Uani 0.524(11) 1 d D U P A 1
F16 F 0.9576(8) 0.4902(7) 0.4181(10) 0.120(4) Uani 0.524(11) 1 d D U P A 1
F17 F 0.8708(6) 0.5029(6) 0.4337(10) 0.092(3) Uani 0.524(11) 1 d D U P A 1
F18 F 1.0301(5) 0.5408(7) 0.5393(8) 0.116(4) Uani 0.524(11) 1 d D U P A 1
P2B P 0.9326(4) 0.4925(4) 0.4728(4) 0.0831(19) Uani 0.476(11) 1 d D U P A 2
F13B F 0.9202(8) 0.5426(7) 0.4166(12) 0.118(4) Uani 0.476(11) 1 d D U P A 2
F14B F 0.9232(8) 0.5150(6) 0.5465(9) 0.105(3) Uani 0.476(11) 1 d D U P A 2
F15B F 0.9458(8) 0.4415(5) 0.5198(9) 0.105(3) Uani 0.476(11) 1 d D U P A 2
F16B F 0.9390(10) 0.4663(8) 0.3970(10) 0.129(5) Uani 0.476(11) 1 d D U P A 2
F17B F 0.8477(7) 0.4877(7) 0.4060(11) 0.103(4) Uani 0.476(11) 1 d D U P A 2
F18B F 1.0166(7) 0.5048(7) 0.5382(9) 0.108(3) Uani 0.476(11) 1 d D U P A 2
O1S O 0.4344(5) 0.2195(3) 0.5228(5) 0.126(3) Uani 1 1 d D U . . .
H1S H 0.474156 0.234554 0.556176 0.189 Uiso 1 1 d R U . . .
C1S C 0.4418(4) 0.1704(3) 0.5595(6) 0.088(2) Uani 1 1 d D U . . .
H1S1 H 0.482551 0.169826 0.625185 0.132 Uiso 1 1 calc R U . . .
H1S2 H 0.451119 0.146740 0.525947 0.132 Uiso 1 1 calc R U . . .
H1S3 H 0.396888 0.161270 0.552051 0.132 Uiso 1 1 calc R U . . .
O2S O 0.1926(8) 0.3552(4) 0.0478(8) 0.168(4) Uani 1 1 d D U . . .
H2S H 0.164777 0.330863 0.032507 0.252 Uiso 1 1 d R U . . .
C2S C 0.2668(8) 0.3382(4) 0.0973(10) 0.149(4) Uani 1 1 d D U . . .
H2S1 H 0.299913 0.364719 0.137137 0.223 Uiso 1 1 calc R U . . .
H2S2 H 0.277074 0.328800 0.053028 0.223 Uiso 1 1 calc R U . . .
H2S3 H 0.273788 0.309574 0.135190 0.223 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
H H 0.0000 0.0000
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
N N 0.0066 0.0035
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
O O 0.0115 0.0065
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
F F 0.0186 0.0109
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Si Si 0.0866 0.0751
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
P P 0.1072 0.1003
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Fe Fe 0.3512 0.8903
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
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
N14 Fe1 N8 100.69(12) . . ?
N14 Fe1 N2 97.93(12) . . ?
N8 Fe1 N2 92.23(12) . . ?
N14 Fe1 N13 74.35(12) . . ?
N8 Fe1 N13 104.83(12) . . ?
N2 Fe1 N13 162.22(12) . . ?
N14 Fe1 N7 165.92(13) . . ?
N8 Fe1 N7 76.08(12) . . ?
N2 Fe1 N7 95.90(13) . . ?
N13 Fe1 N7 93.06(13) . . ?
N14 Fe1 N1 96.69(13) . . ?
N8 Fe1 N1 159.44(13) . . ?
N2 Fe1 N1 74.44(12) . . ?
N13 Fe1 N1 90.35(13) . . ?
N7 Fe1 N1 89.54(13) . . ?
N5 Fe2 N17 102.25(14) . . ?
N5 Fe2 N11 90.12(13) . . ?
N17 Fe2 N11 96.00(14) . . ?
N5 Fe2 N18 99.67(14) . . ?
N17 Fe2 N18 78.46(14) . . ?
N11 Fe2 N18 169.56(14) . . ?
N5 Fe2 N6 78.92(15) . . ?
N17 Fe2 N6 171.63(14) . . ?
N11 Fe2 N6 92.28(14) . . ?
N18 Fe2 N6 93.17(14) . . ?
N5 Fe2 N12 164.50(14) . . ?
N17 Fe2 N12 89.76(14) . . ?
N11 Fe2 N12 78.78(13) . . ?
N18 Fe2 N12 92.25(13) . . ?
N6 Fe2 N12 90.63(15) . . ?
C6 N1 C2 117.3(4) . . ?
C6 N1 Fe1 115.2(2) . . ?
C2 N1 Fe1 127.2(3) . . ?
C7 N2 N3 105.2(3) . . ?
C7 N2 Fe1 114.7(2) . . ?
N3 N2 Fe1 136.5(2) . . ?
C9 N3 N2 112.4(3) . . ?
C9 N3 H3B 123.8 . . ?
N2 N3 H3B 123.8 . . ?
N5 N4 C22 112.2(3) . . ?
N5 N4 H4A 123.9 . . ?
C22 N4 H4A 123.9 . . ?
C24 N5 N4 104.9(4) . . ?
C24 N5 Fe2 116.5(3) . . ?
N4 N5 Fe2 138.6(3) . . ?
C25 N6 C29 117.9(4) . . ?
C25 N6 Fe2 115.7(3) . . ?
C29 N6 Fe2 126.4(4) . . ?
C36 N7 C32 117.4(4) . . ?
C36 N7 Fe1 114.2(3) . . ?
C32 N7 Fe1 128.2(3) . . ?
C37 N8 N9 105.9(3) . . ?
C37 N8 Fe1 114.7(2) . . ?
N9 N8 Fe1 138.9(2) . . ?
N8 N9 C39 111.7(3) . . ?
N8 N9 H9A 124.2 . . ?
C39 N9 H9A 124.2 . . ?
N11 N10 C52 111.7(3) . . ?
N11 N10 H10A 124.2 . . ?
C52 N10 H10A 124.2 . . ?
C54 N11 N10 105.6(3) . . ?
C54 N11 Fe2 115.1(2) . . ?
N10 N11 Fe2 136.5(3) . . ?
C59 N12 C55 116.4(4) . . ?
C59 N12 Fe2 128.6(3) . . ?
C55 N12 Fe2 114.9(3) . . ?
C61 N13 C65 118.5(3) . . ?
C61 N13 Fe1 125.9(3) . . ?
C65 N13 Fe1 115.3(2) . . ?
C66 N14 N15 105.3(3) . . ?
C66 N14 Fe1 115.5(2) . . ?
N15 N14 Fe1 133.5(2) . . ?
N14 N15 C68 112.9(3) . . ?
N14 N15 H15B 123.5 . . ?
C68 N15 H15B 123.5 . . ?
N17 N16 C75 112.2(3) . . ?
N17 N16 H16A 123.9 . . ?
C75 N16 H16A 123.9 . . ?
N16 N17 C77 105.3(3) . . ?
N16 N17 Fe2 132.5(3) . . ?
C77 N17 Fe2 114.9(3) . . ?
C82 N18 C78 118.0(4) . . ?
C82 N18 Fe2 126.5(3) . . ?
C78 N18 Fe2 115.1(2) . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 122.8(5) . . ?
N1 C2 H2A 118.6 . . ?
C3 C2 H2A 118.6 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 117.7(4) . . ?
C3 C4 C1 122.1(5) . . ?
C5 C4 C1 120.2(5) . . ?
C6 C5 C4 118.5(5) . . ?
C6 C5 H5A 120.7 . . ?
C4 C5 H5A 120.7 . . ?
N1 C6 C5 123.2(4) . . ?
N1 C6 C7 115.1(3) . . ?
C5 C6 C7 121.6(4) . . ?
N2 C7 C8 111.1(3) . . ?
N2 C7 C6 117.5(3) . . ?
C8 C7 C6 131.3(4) . . ?
C9 C8 C7 105.4(3) . . ?
C9 C8 H8A 127.3 . . ?
C7 C8 H8A 127.3 . . ?
N3 C9 C8 106.0(3) . . ?
N3 C9 C10 122.8(3) . . ?
C8 C9 C10 131.1(4) . . ?
C11 C10 C15 118.5(4) . . ?
C11 C10 C9 119.8(4) . . ?
C15 C10 C9 121.5(4) . . ?
C10 C11 C12 121.2(4) . . ?
C10 C11 H11A 119.4 . . ?
C12 C11 H11A 119.4 . . ?
C13 C12 C11 118.6(4) . . ?
C13 C12 H12A 120.7 . . ?
C11 C12 H12A 120.7 . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
C13 C14 C15 119.0(4) . . ?
C13 C14 C16 121.7(4) . . ?
C15 C14 C16 119.3(4) . . ?
C14 C15 C10 121.8(4) . . ?
C14 C15 H15A 119.1 . . ?
C10 C15 H15A 119.1 . . ?
C21 C16 C17 118.6(4) . . ?
C21 C16 C14 120.7(4) . . ?
C17 C16 C14 120.5(4) . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C18 C19 C20 120.2(4) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
C21 C20 C19 118.2(4) . . ?
C21 C20 C22 121.7(4) . . ?
C19 C20 C22 120.0(4) . . ?
C16 C21 C20 122.1(4) . . ?
C16 C21 H21A 119.0 . . ?
C20 C21 H21A 119.0 . . ?
N4 C22 C23 106.5(4) . . ?
N4 C22 C20 123.2(4) . . ?
C23 C22 C20 130.2(4) . . ?
C22 C23 C24 104.9(4) . . ?
C22 C23 H23A 127.6 . . ?
C24 C23 H23A 127.6 . . ?
N5 C24 C23 111.5(4) . . ?
N5 C24 C25 115.6(4) . . ?
C23 C24 C25 132.8(4) . . ?
N6 C25 C26 122.6(5) . . ?
N6 C25 C24 113.1(4) . . ?
C26 C25 C24 124.3(5) . . ?
C27 C26 C25 119.0(6) . . ?
C27 C26 H26A 120.5 . . ?
C25 C26 H26A 120.5 . . ?
C28 C27 C26 118.1(5) . . ?
C28 C27 C30 123.5(6) . . ?
C26 C27 C30 118.3(7) . . ?
C27 C28 C29 121.2(5) . . ?
C27 C28 H28A 119.4 . . ?
C29 C28 H28A 119.4 . . ?
N6 C29 C28 121.0(6) . . ?
N6 C29 H29A 119.5 . . ?
C28 C29 H29A 119.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 H31A 109.5 . . ?
C34 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C34 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N7 C32 C33 122.8(4) . . ?
N7 C32 H32A 118.6 . . ?
C33 C32 H32A 118.6 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C33 C34 C35 117.3(4) . . ?
C33 C34 C31 123.2(5) . . ?
C35 C34 C31 119.5(5) . . ?
C34 C35 C36 119.2(4) . . ?
C34 C35 H35A 120.4 . . ?
C36 C35 H35A 120.4 . . ?
N7 C36 C35 123.1(4) . . ?
N7 C36 C37 116.0(3) . . ?
C35 C36 C37 120.8(3) . . ?
N8 C37 C38 110.4(3) . . ?
N8 C37 C36 118.2(3) . . ?
C38 C37 C36 131.4(3) . . ?
C39 C38 C37 105.4(3) . . ?
C39 C38 H38A 127.3 . . ?
C37 C38 H38A 127.3 . . ?
N9 C39 C38 106.6(3) . . ?
N9 C39 C40 122.8(3) . . ?
C38 C39 C40 130.5(3) . . ?
C45 C40 C41 119.1(4) . . ?
C45 C40 C39 122.4(3) . . ?
C41 C40 C39 118.6(4) . . ?
C42 C41 C40 119.5(4) . . ?
C42 C41 H41A 120.3 . . ?
C40 C41 H41A 120.3 . . ?
C43 C42 C41 121.1(4) . . ?
C43 C42 H42A 119.5 . . ?
C41 C42 H42A 119.5 . . ?
C42 C43 C44 120.2(4) . . ?
C42 C43 H43A 119.9 . . ?
C44 C43 H43A 119.9 . . ?
C45 C44 C43 118.7(4) . . ?
C45 C44 C46 121.7(3) . . ?
C43 C44 C46 119.6(4) . . ?
C40 C45 C44 121.5(4) . . ?
C40 C45 H45A 119.2 . . ?
C44 C45 H45A 119.2 . . ?
C47 C46 C51 117.9(4) . . ?
C47 C46 C44 122.5(3) . . ?
C51 C46 C44 119.6(3) . . ?
C48 C47 C46 121.7(4) . . ?
C48 C47 H47A 119.1 . . ?
C46 C47 H47A 119.1 . . ?
C47 C48 C49 120.1(4) . . ?
C47 C48 H48A 119.9 . . ?
C49 C48 H48A 119.9 . . ?
C48 C49 C50 119.5(4) . . ?
C48 C49 H49A 120.3 . . ?
C50 C49 H49A 120.3 . . ?
C49 C50 C51 120.5(4) . . ?
C49 C50 C52 118.4(4) . . ?
C51 C50 C52 121.1(3) . . ?
C50 C51 C46 120.2(4) . . ?
C50 C51 H51A 119.9 . . ?
C46 C51 H51A 119.9 . . ?
N10 C52 C53 106.8(3) . . ?
N10 C52 C50 122.5(4) . . ?
C53 C52 C50 130.6(4) . . ?
C52 C53 C54 104.7(3) . . ?
C52 C53 H53A 127.7 . . ?
C54 C53 H53A 127.7 . . ?
N11 C54 C53 111.2(3) . . ?
N11 C54 C55 115.2(3) . . ?
C53 C54 C55 133.6(4) . . ?
N12 C55 C56 123.4(4) . . ?
N12 C55 C54 113.8(4) . . ?
C56 C55 C54 122.7(4) . . ?
C55 C56 C57 119.0(4) . . ?
C55 C56 H56A 120.5 . . ?
C57 C56 H56A 120.5 . . ?
C58 C57 C56 117.1(4) . . ?
C58 C57 C60 122.9(5) . . ?
C56 C57 C60 120.0(5) . . ?
C59 C58 C57 120.4(4) . . ?
C59 C58 H58A 119.8 . . ?
C57 C58 H58A 119.8 . . ?
N12 C59 C58 123.8(4) . . ?
N12 C59 H59A 118.1 . . ?
C58 C59 H59A 118.1 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N13 C61 C62 123.1(4) . . ?
N13 C61 H61A 118.4 . . ?
C62 C61 H61A 118.4 . . ?
C63 C62 C61 117.9(4) . . ?
C63 C62 H62A 121.1 . . ?
C61 C62 H62A 121.1 . . ?
C64 C63 C62 120.4(4) . . ?
C64 C63 H63A 119.8 . . ?
C62 C63 H63A 119.8 . . ?
C63 C64 C65 118.2(4) . . ?
C63 C64 H64A 120.9 . . ?
C65 C64 H64A 120.9 . . ?
N13 C65 C64 121.9(3) . . ?
N13 C65 C66 114.3(3) . . ?
C64 C65 C66 123.8(3) . . ?
N14 C66 C67 110.7(3) . . ?
N14 C66 C65 116.6(3) . . ?
C67 C66 C65 132.7(3) . . ?
C68 C67 C66 104.9(3) . . ?
C68 C67 H67A 127.5 . . ?
C66 C67 H67A 127.5 . . ?
N15 C68 C67 106.2(3) . . ?
N15 C68 C69 121.5(3) . . ?
C67 C68 C69 132.3(3) . . ?
C70 C69 C74 119.0(3) . . ?
C70 C69 C68 121.6(3) . . ?
C74 C69 C68 119.4(3) . . ?
C71 C70 C69 119.9(4) . . ?
C71 C70 H70A 120.0 . . ?
C69 C70 H70A 120.0 . . ?
C72 C71 C70 121.1(4) . . ?
C72 C71 H71A 119.4 . . ?
C70 C71 H71A 119.4 . . ?
C71 C72 C73 119.9(4) . . ?
C71 C72 H72A 120.1 . . ?
C73 C72 H72A 120.1 . . ?
C72 C73 C74 118.7(3) . . ?
C72 C73 C75 121.8(4) . . ?
C74 C73 C75 119.2(3) . . ?
C69 C74 C73 121.3(3) . . ?
C69 C74 H74A 119.3 . . ?
C73 C74 H74A 119.3 . . ?
N16 C75 C76 106.9(3) . . ?
N16 C75 C73 120.0(3) . . ?
C76 C75 C73 133.0(4) . . ?
C75 C76 C77 105.3(3) . . ?
C75 C76 H76A 127.3 . . ?
C77 C76 H76A 127.3 . . ?
N17 C77 C76 110.3(3) . . ?
N17 C77 C78 114.6(3) . . ?
C76 C77 C78 134.7(4) . . ?
N18 C78 C79 122.6(4) . . ?
N18 C78 C77 112.8(3) . . ?
C79 C78 C77 124.5(4) . . ?
C78 C79 C80 118.3(4) . . ?
C78 C79 H79A 120.9 . . ?
C80 C79 H79A 120.9 . . ?
C81 C80 C79 119.6(4) . . ?
C81 C80 H80A 120.2 . . ?
C79 C80 H80A 120.2 . . ?
C80 C81 C82 119.3(4) . . ?
C80 C81 H81A 120.4 . . ?
C82 C81 H81A 120.4 . . ?
N18 C82 C81 122.1(4) . . ?
N18 C82 H82A 119.0 . . ?
C81 C82 H82A 119.0 . . ?
F3 Si1 F2 92.03(12) . . ?
F3 Si1 F4 88.96(13) . . ?
F2 Si1 F4 177.91(14) . . ?
F3 Si1 F6 92.48(13) . . ?
F2 Si1 F6 90.28(12) . . ?
F4 Si1 F6 87.83(12) . . ?
F3 Si1 F5 89.46(12) . . ?
F2 Si1 F5 92.03(13) . . ?
F4 Si1 F5 89.82(13) . . ?
F6 Si1 F5 176.92(13) . . ?
F3 Si1 F1 177.32(13) . . ?
F2 Si1 F1 89.00(12) . . ?
F4 Si1 F1 90.09(12) . . ?
F6 Si1 F1 89.98(12) . . ?
F5 Si1 F1 88.03(11) . . ?
F10 P1 F11 89.9(4) . . ?
F10 P1 F12 91.5(4) . . ?
F11 P1 F12 177.8(4) . . ?
F10 P1 F9 91.5(5) . . ?
F11 P1 F9 92.6(4) . . ?
F12 P1 F9 89.1(4) . . ?
F10 P1 F7 91.9(5) . . ?
F11 P1 F7 87.6(3) . . ?
F12 P1 F7 90.6(3) . . ?
F9 P1 F7 176.6(5) . . ?
F10 P1 F8 178.7(4) . . ?
F11 P1 F8 88.9(3) . . ?
F12 P1 F8 89.8(3) . . ?
F9 P1 F8 88.3(5) . . ?
F7 P1 F8 88.3(4) . . ?
F13 P2 F17 91.3(8) . . ?
F13 P2 F18 88.6(9) . . ?
F17 P2 F18 179.9(11) . . ?
F13 P2 F14 90.3(10) . . ?
F17 P2 F14 92.3(8) . . ?
F18 P2 F14 87.8(7) . . ?
F13 P2 F16 96.2(10) . . ?
F17 P2 F16 87.8(8) . . ?
F18 P2 F16 92.1(7) . . ?
F14 P2 F16 173.5(11) . . ?
F13 P2 F15 178.2(10) . . ?
F17 P2 F15 90.2(9) . . ?
F18 P2 F15 89.9(9) . . ?
F14 P2 F15 88.6(9) . . ?
F16 P2 F15 84.9(10) . . ?
F15B P2B F17B 95.8(9) . . ?
F15B P2B F14B 88.3(8) . . ?
F17B P2B F14B 87.8(8) . . ?
F15B P2B F18B 91.2(8) . . ?
F17B P2B F18B 172.6(10) . . ?
F14B P2B F18B 89.9(8) . . ?
F15B P2B F16B 88.8(9) . . ?
F17B P2B F16B 90.0(10) . . ?
F14B P2B F16B 176.2(11) . . ?
F18B P2B F16B 92.7(9) . . ?
F15B P2B F13B 173.9(10) . . ?
F17B P2B F13B 84.7(8) . . ?
F14B P2B F13B 97.8(10) . . ?
F18B P2B F13B 88.7(8) . . ?
F16B P2B F13B 85.1(10) . . ?
C1S O1S H1S 109.5 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C2S O2S H2S 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 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 N14 2.153(3) . ?
Fe1 N8 2.155(3) . ?
Fe1 N2 2.175(3) . ?
Fe1 N13 2.206(3) . ?
Fe1 N7 2.218(3) . ?
Fe1 N1 2.225(4) . ?
Fe2 N5 1.999(4) . ?
Fe2 N17 2.010(4) . ?
Fe2 N11 2.025(3) . ?
Fe2 N18 2.039(4) . ?
Fe2 N6 2.048(4) . ?
Fe2 N12 2.060(3) . ?
N1 C6 1.333(6) . ?
N1 C2 1.355(5) . ?
N2 C7 1.334(5) . ?
N2 N3 1.359(4) . ?
N3 C9 1.353(5) . ?
N3 H3B 0.8800 . ?
N4 N5 1.350(5) . ?
N4 C22 1.365(5) . ?
N4 H4A 0.8800 . ?
N5 C24 1.345(5) . ?
N6 C25 1.360(6) . ?
N6 C29 1.366(6) . ?
N7 C36 1.340(5) . ?
N7 C32 1.345(6) . ?
N8 C37 1.347(5) . ?
N8 N9 1.347(4) . ?
N9 C39 1.357(4) . ?
N9 H9A 0.8800 . ?
N10 N11 1.347(4) . ?
N10 C52 1.359(5) . ?
N10 H10A 0.8800 . ?
N11 C54 1.340(5) . ?
N12 C59 1.344(5) . ?
N12 C55 1.352(5) . ?
N13 C61 1.331(5) . ?
N13 C65 1.365(5) . ?
N14 C66 1.343(4) . ?
N14 N15 1.345(4) . ?
N15 C68 1.347(5) . ?
N15 H15B 0.8800 . ?
N16 N17 1.347(4) . ?
N16 C75 1.351(5) . ?
N16 H16A 0.8800 . ?
N17 C77 1.353(5) . ?
N18 C82 1.345(5) . ?
N18 C78 1.378(5) . ?
C1 C4 1.509(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.376(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.366(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.412(6) . ?
C5 C6 1.395(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.473(5) . ?
C7 C8 1.401(5) . ?
C8 C9 1.395(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.456(5) . ?
C10 C11 1.392(6) . ?
C10 C15 1.394(6) . ?
C11 C12 1.407(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.406(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.391(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.394(5) . ?
C14 C16 1.477(6) . ?
C15 H15A 0.9500 . ?
C16 C21 1.377(6) . ?
C16 C17 1.405(6) . ?
C17 C18 1.399(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.365(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.412(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.398(6) . ?
C20 C22 1.469(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.387(6) . ?
C23 C24 1.402(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.456(6) . ?
C25 C26 1.401(6) . ?
C26 C27 1.392(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.376(10) . ?
C27 C30 1.527(8) . ?
C28 C29 1.392(8) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C34 1.515(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.389(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.386(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.397(6) . ?
C35 C36 1.402(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.463(5) . ?
C37 C38 1.398(5) . ?
C38 C39 1.390(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.467(5) . ?
C40 C45 1.391(6) . ?
C40 C41 1.404(5) . ?
C41 C42 1.387(7) . ?
C41 H41A 0.9500 . ?
C42 C43 1.379(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.401(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.391(5) . ?
C44 C46 1.472(6) . ?
C45 H45A 0.9500 . ?
C46 C47 1.397(6) . ?
C46 C51 1.413(5) . ?
C47 C48 1.387(7) . ?
C47 H47A 0.9500 . ?
C48 C49 1.388(6) . ?
C48 H48A 0.9500 . ?
C49 C50 1.397(6) . ?
C49 H49A 0.9500 . ?
C50 C51 1.398(6) . ?
C50 C52 1.475(5) . ?
C51 H51A 0.9500 . ?
C52 C53 1.391(6) . ?
C53 C54 1.399(5) . ?
C53 H53A 0.9500 . ?
C54 C55 1.469(5) . ?
C55 C56 1.384(6) . ?
C56 C57 1.404(6) . ?
C56 H56A 0.9500 . ?
C57 C58 1.382(8) . ?
C57 C60 1.520(7) . ?
C58 C59 1.364(7) . ?
C58 H58A 0.9500 . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.391(6) . ?
C61 H61A 0.9500 . ?
C62 C63 1.385(6) . ?
C62 H62A 0.9500 . ?
C63 C64 1.383(5) . ?
C63 H63A 0.9500 . ?
C64 C65 1.391(5) . ?
C64 H64A 0.9500 . ?
C65 C66 1.462(5) . ?
C66 C67 1.408(5) . ?
C67 C68 1.398(5) . ?
C67 H67A 0.9500 . ?
C68 C69 1.474(5) . ?
C69 C70 1.395(5) . ?
C69 C74 1.398(5) . ?
C70 C71 1.394(6) . ?
C70 H70A 0.9500 . ?
C71 C72 1.384(6) . ?
C71 H71A 0.9500 . ?
C72 C73 1.404(5) . ?
C72 H72A 0.9500 . ?
C73 C74 1.405(5) . ?
C73 C75 1.470(5) . ?
C74 H74A 0.9500 . ?
C75 C76 1.383(5) . ?
C76 C77 1.403(5) . ?
C76 H76A 0.9500 . ?
C77 C78 1.454(5) . ?
C78 C79 1.386(6) . ?
C79 C80 1.397(6) . ?
C79 H79A 0.9500 . ?
C80 C81 1.381(8) . ?
C80 H80A 0.9500 . ?
C81 C82 1.399(7) . ?
C81 H81A 0.9500 . ?
C82 H82A 0.9500 . ?
Si1 F3 1.679(2) . ?
Si1 F2 1.688(2) . ?
Si1 F4 1.694(3) . ?
Si1 F6 1.696(2) . ?
Si1 F5 1.706(2) . ?
Si1 F1 1.708(2) . ?
P1 F10 1.560(8) . ?
P1 F11 1.567(6) . ?
P1 F12 1.577(5) . ?
P1 F9 1.584(7) . ?
P1 F7 1.585(6) . ?
P1 F8 1.617(7) . ?
P2 F13 1.551(12) . ?
P2 F17 1.556(11) . ?
P2 F18 1.557(10) . ?
P2 F14 1.565(10) . ?
P2 F16 1.578(10) . ?
P2 F15 1.586(13) . ?
P2B F15B 1.552(12) . ?
P2B F17B 1.567(13) . ?
P2B F14B 1.573(11) . ?
P2B F18B 1.582(13) . ?
P2B F16B 1.611(12) . ?
P2B F13B 1.613(13) . ?
O1S C1S 1.449(6) . ?
O1S H1S 0.8402 . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O2S C2S 1.443(7) . ?
O2S H2S 0.8399 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 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
_geom_hbond_publ_flag
N3 H3B F2 0.88 2.03 2.876(4) 161.3 . yes
N4 H4A F5 0.88 1.94 2.746(4) 152.2 . yes
N9 H9A F6 0.88 1.90 2.726(4) 155.8 . yes
N10 H10A F3 0.88 2.20 2.960(4) 144.9 . yes
N15 H15B F1 0.88 1.82 2.665(4) 159.4 . yes
N16 H16A F4 0.88 1.84 2.632(4) 149.0 . yes
O1S H1S F2 0.84 2.99 3.585(9) 130.0 . yes
O2S H2S F11 0.84 3.26 3.425(13) 93.9 2_564 yes
