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#$Date: 2022-10-07 03:42:38 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278401 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/06/7130696.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_7130696
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
'C78 H56 Fe2 N18, 2(F6 P), F6 Si, C4 H10 O, C H4 O'
_chemical_formula_sum            'C83 H70 F18 Fe2 N18 O2 P2 Si'
_chemical_formula_weight         1895.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/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                 105.110(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2482(8)
_cell_length_b                   26.1224(12)
_cell_length_c                   18.8989(9)
_cell_measurement_reflns_used    9325
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.032
_cell_measurement_theta_min      2.398
_cell_volume                     8220.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 3'
_computing_data_reduction        'Bruker SAINT'
_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, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 with PHOTON II detector'
_diffrn_measurement_method       'shutterless /f and /w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 12.2.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            213367
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.040
_diffrn_reflns_theta_max         26.177
_diffrn_reflns_theta_min         2.032
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       lath
_exptl_crystal_F_000             3865
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.479
_refine_diff_density_min         -1.383
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1202
_refine_ls_number_reflns         15186
_refine_ls_number_restraints     422
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0682
_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)+(0.1266P)²+11.5091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2190
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12564
_reflns_number_total             15186
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04559a2.cif
_cod_data_source_block           lb2135_a_sq
_cod_depositor_comments
'Adding full bibliography for 7130696--7130701.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7130696
_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   0.900
_shelx_estimated_absorpt_t_max   0.984
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.48880(3) 0.33474(2) 0.42405(3) 0.04085(16) Uani 1 1 d . . . . .
Fe2 Fe 0.06739(3) 0.31721(2) 0.71253(3) 0.05136(18) Uani 1 1 d . . . . .
N1 N 0.5705(2) 0.26740(12) 0.4529(2) 0.0531(8) Uani 1 1 d . . . . .
N2 N 0.51569(18) 0.32865(12) 0.54169(19) 0.0460(7) Uani 1 1 d . . . . .
N3 N 0.50781(19) 0.36076(13) 0.59467(19) 0.0454(7) Uani 1 1 d . . . . .
H3 H 0.469(3) 0.381(2) 0.586(3) 0.068 Uiso 1 1 d . U . . .
N4 N 0.2113(2) 0.40197(17) 0.7508(2) 0.0584(9) Uani 1 1 d . . . . .
H4 H 0.245(4) 0.384(2) 0.728(3) 0.088 Uiso 1 1 d . U . . .
N5 N 0.1397(2) 0.38158(16) 0.75312(19) 0.0584(9) Uani 1 1 d . . . . .
N6 N -0.0064(2) 0.36266(19) 0.7640(3) 0.0766(14) Uani 1 1 d . . . . .
N7 N 0.58366(18) 0.38600(12) 0.41375(18) 0.0442(7) Uani 1 1 d . . . . .
N8 N 0.43868(17) 0.41066(11) 0.42530(17) 0.0407(6) Uani 1 1 d . . . . .
N9 N 0.36877(18) 0.43260(12) 0.42729(18) 0.0418(7) Uani 1 1 d . . . . .
H9 H 0.335(3) 0.4155(19) 0.440(3) 0.063 Uiso 1 1 d . U . . .
N10 N 0.0513(2) 0.38748(14) 0.5688(2) 0.0537(8) Uani 1 1 d . . . . .
H10 H 0.096(4) 0.404(2) 0.587(3) 0.081 Uiso 1 1 d . U . . .
N11 N 0.03588(19) 0.34584(14) 0.6048(2) 0.0524(8) Uani 1 1 d . . . . .
N12 N -0.0283(2) 0.26618(15) 0.6555(2) 0.0575(9) Uani 1 1 d . . . . .
N13 N 0.4621(2) 0.31430(12) 0.30618(19) 0.0474(7) Uani 1 1 d . . . . .
N14 N 0.38321(19) 0.28958(12) 0.40221(18) 0.0445(7) Uani 1 1 d . . . . .
N15 N 0.3460(2) 0.26675(12) 0.4473(2) 0.0464(7) Uani 1 1 d . . . . .
H15 H 0.344(3) 0.283(2) 0.488(3) 0.070 Uiso 1 1 d . U . . .
N16 N 0.1705(2) 0.25236(14) 0.62970(19) 0.0513(8) Uani 1 1 d . . . . .
H16 H 0.174(3) 0.278(2) 0.606(3) 0.077 Uiso 1 1 d . U . . .
N17 N 0.1509(2) 0.26488(13) 0.69187(18) 0.0496(8) Uani 1 1 d . . . . .
N18 N 0.0946(2) 0.26696(14) 0.80803(19) 0.0534(8) Uani 1 1 d . . . . .
C1 C 0.5890(3) 0.23241(17) 0.4074(3) 0.0650(12) Uani 1 1 d . . . . .
H1A H 0.569046 0.237270 0.356072 0.078 Uiso 1 1 calc R U . . .
C2 C 0.6355(3) 0.19005(18) 0.4320(4) 0.0776(16) Uani 1 1 d . . . . .
H2A H 0.646111 0.165834 0.398205 0.093 Uiso 1 1 calc R U . . .
C3 C 0.6669(3) 0.1831(2) 0.5073(4) 0.0805(16) Uani 1 1 d . . . . .
H3A H 0.699799 0.154253 0.525301 0.097 Uiso 1 1 calc R U . . .
C4 C 0.6499(3) 0.21831(17) 0.5553(3) 0.0703(13) Uani 1 1 d . . . . .
H4A H 0.670506 0.214436 0.606763 0.084 Uiso 1 1 calc R U . . .
C5 C 0.6009(2) 0.26027(16) 0.5257(3) 0.0549(10) Uani 1 1 d . . . . .
C6 C 0.5779(2) 0.29866(15) 0.5727(2) 0.0491(9) Uani 1 1 d . . . . .
C7 C 0.6095(2) 0.31156(16) 0.6460(2) 0.0521(10) Uani 1 1 d . . . . .
H7A H 0.653754 0.296138 0.680076 0.063 Uiso 1 1 calc R U . . .
C8 C 0.5627(2) 0.35162(16) 0.6583(2) 0.0483(9) Uani 1 1 d . . . . .
C9 C 0.5703(2) 0.38529(17) 0.7222(2) 0.0518(9) Uani 1 1 d . . . . .
C10 C 0.6467(3) 0.39420(19) 0.7689(3) 0.0615(11) Uani 1 1 d . . . . .
H10A H 0.692188 0.376359 0.762055 0.074 Uiso 1 1 calc R U . . .
C11 C 0.6550(3) 0.4291(2) 0.8249(3) 0.0726(14) Uani 1 1 d . . . . .
H11A H 0.706494 0.434559 0.857373 0.087 Uiso 1 1 calc R U . . .
C12 C 0.5905(3) 0.4560(2) 0.8346(3) 0.0680(12) Uani 1 1 d . . . . .
H12A H 0.598165 0.480499 0.872996 0.082 Uiso 1 1 calc R U . . .
C13 C 0.5134(3) 0.44789(18) 0.7888(2) 0.0576(10) Uani 1 1 d . . . . .
C14 C 0.5051(2) 0.41168(16) 0.7335(2) 0.0504(9) Uani 1 1 d . . . . .
H14A H 0.453112 0.404840 0.702633 0.061 Uiso 1 1 calc R U . . .
C15 C 0.4422(3) 0.4762(2) 0.7969(2) 0.0597(11) Uani 1 1 d . . . . .
C16 C 0.4440(3) 0.5286(2) 0.8129(3) 0.0761(14) Uani 1 1 d . . . . .
H16A H 0.492615 0.547188 0.818893 0.091 Uiso 1 1 calc R U . . .
C17 C 0.3752(4) 0.5536(3) 0.8200(4) 0.095(2) Uani 1 1 d . . . . .
H17A H 0.377637 0.588972 0.831961 0.114 Uiso 1 1 calc R U . . .
C18 C 0.3038(4) 0.5276(2) 0.8099(3) 0.0826(16) Uani 1 1 d . . . . .
H18A H 0.256751 0.545300 0.813293 0.099 Uiso 1 1 calc R U . . .
C19 C 0.3006(3) 0.4753(2) 0.7946(2) 0.0619(11) Uani 1 1 d . . . . .
C20 C 0.3694(3) 0.45055(19) 0.7879(2) 0.0560(10) Uani 1 1 d . . . . .
H20A H 0.366936 0.415014 0.776900 0.067 Uiso 1 1 calc R U . . .
C21 C 0.2264(3) 0.44696(19) 0.7877(2) 0.0584(11) Uani 1 1 d . . . . .
C22 C 0.1611(3) 0.4558(2) 0.8159(3) 0.0635(12) Uani 1 1 d . . . . .
H22A H 0.152999 0.484104 0.844634 0.076 Uiso 1 1 calc R U . . .
C23 C 0.1096(3) 0.41414(19) 0.7930(3) 0.0614(11) Uani 1 1 d . . . . .
C24 C 0.0319(3) 0.4025(2) 0.8054(3) 0.0711(13) Uani 1 1 d . U . . .
C25 C -0.0009(4) 0.4272(2) 0.8535(4) 0.0952(16) Uani 1 1 d . U . . .
H25A H 0.026565 0.455366 0.880709 0.114 Uiso 1 1 calc R U . . .
C26 C -0.0732(4) 0.4121(3) 0.8634(5) 0.1162(19) Uani 1 1 d . U . . .
H26A H -0.095308 0.428878 0.898248 0.139 Uiso 1 1 calc R U . . .
C27 C -0.1129(4) 0.3727(3) 0.8225(5) 0.1081(18) Uani 1 1 d . U . . .
H27A H -0.163460 0.361788 0.828161 0.130 Uiso 1 1 calc R U . . .
C28 C -0.0787(3) 0.3485(3) 0.7721(4) 0.0915(15) Uani 1 1 d . U . . .
H28A H -0.106963 0.321400 0.742925 0.110 Uiso 1 1 calc R U . . .
C31 C 0.6569(2) 0.37186(16) 0.4093(3) 0.0574(11) Uani 1 1 d . . . . .
H31A H 0.670602 0.336573 0.413970 0.069 Uiso 1 1 calc R U . . .
C32 C 0.7134(2) 0.40629(17) 0.3982(3) 0.0642(12) Uani 1 1 d . . . . .
H32A H 0.764730 0.394806 0.395346 0.077 Uiso 1 1 calc R U . . .
C33 C 0.6940(2) 0.45754(17) 0.3914(3) 0.0583(11) Uani 1 1 d . . . . .
H33A H 0.731922 0.482026 0.384070 0.070 Uiso 1 1 calc R U . . .
C34 C 0.6185(2) 0.47269(15) 0.3954(2) 0.0488(9) Uani 1 1 d . . . . .
H34A H 0.603773 0.507817 0.390949 0.059 Uiso 1 1 calc R U . . .
C35 C 0.5648(2) 0.43635(14) 0.4059(2) 0.0414(8) Uani 1 1 d . . . . .
C36 C 0.4832(2) 0.44898(14) 0.4105(2) 0.0398(7) Uani 1 1 d . . . . .
C37 C 0.4417(2) 0.49519(14) 0.4029(2) 0.0408(8) Uani 1 1 d . . . . .
H37A H 0.460308 0.527852 0.392485 0.049 Uiso 1 1 calc R U . . .
C38 C 0.3678(2) 0.48331(14) 0.4140(2) 0.0405(8) Uani 1 1 d . . . . .
C39 C 0.2969(2) 0.51569(14) 0.4111(2) 0.0427(8) Uani 1 1 d . . . . .
C40 C 0.3024(2) 0.56847(15) 0.4062(2) 0.0510(9) Uani 1 1 d . . . . .
H40A H 0.352493 0.583900 0.406982 0.061 Uiso 1 1 calc R U . . .
C41 C 0.2352(3) 0.59866(16) 0.4001(3) 0.0587(11) Uani 1 1 d . . . . .
H41A H 0.239396 0.634800 0.396922 0.070 Uiso 1 1 calc R U . . .
C42 C 0.1621(3) 0.57672(16) 0.3986(3) 0.0550(10) Uani 1 1 d . . . . .
H42A H 0.115931 0.597737 0.393058 0.066 Uiso 1 1 calc R U . . .
C43 C 0.1556(2) 0.52424(16) 0.4052(2) 0.0474(9) Uani 1 1 d . . . . .
C44 C 0.2236(2) 0.49418(15) 0.4109(2) 0.0434(8) Uani 1 1 d . . . . .
H44A H 0.219492 0.458066 0.414655 0.052 Uiso 1 1 calc R U . . .
C45 C 0.0781(2) 0.49931(16) 0.4049(2) 0.0519(9) Uani 1 1 d . . . . .
C46 C 0.0062(3) 0.51466(19) 0.3566(3) 0.0649(12) Uani 1 1 d . . . . .
H46A H 0.006297 0.542324 0.323931 0.078 Uiso 1 1 calc R U . . .
C47 C -0.0646(3) 0.4903(2) 0.3554(3) 0.0774(16) Uani 1 1 d . . . . .
H47A H -0.113134 0.501603 0.322492 0.093 Uiso 1 1 calc R U . . .
C48 C -0.0660(3) 0.4498(2) 0.4016(3) 0.0729(14) Uani 1 1 d . . . . .
H48A H -0.115161 0.432697 0.399719 0.087 Uiso 1 1 calc R U . . .
C49 C 0.0050(2) 0.43366(17) 0.4512(3) 0.0543(10) Uani 1 1 d . . . . .
C50 C 0.0763(2) 0.45855(15) 0.4525(2) 0.0481(9) Uani 1 1 d . . . . .
H50A H 0.124622 0.447785 0.486191 0.058 Uiso 1 1 calc R U . . .
C51 C 0.0015(2) 0.39088(16) 0.5009(2) 0.0496(9) Uani 1 1 d . . . . .
C52 C -0.0485(2) 0.34919(16) 0.4923(2) 0.0491(9) Uani 1 1 d . . . . .
H52A H -0.090415 0.340570 0.450314 0.059 Uiso 1 1 calc R U . . .
C53 C -0.0249(2) 0.32208(16) 0.5581(2) 0.0480(9) Uani 1 1 d . . . . .
C54 C -0.0542(2) 0.27484(17) 0.5834(2) 0.0520(9) Uani 1 1 d . . . . .
C55 C -0.1026(3) 0.24068(19) 0.5353(3) 0.0638(11) Uani 1 1 d . . . . .
H55A H -0.120186 0.247949 0.484397 0.077 Uiso 1 1 calc R U . . .
C56 C -0.1246(3) 0.1956(2) 0.5637(3) 0.0723(13) Uani 1 1 d . . . . .
H56A H -0.156431 0.170915 0.532082 0.087 Uiso 1 1 calc R U . . .
C57 C -0.0999(3) 0.1870(2) 0.6379(3) 0.0702(13) Uani 1 1 d . . . . .
H57A H -0.115264 0.156701 0.658621 0.084 Uiso 1 1 calc R U . . .
C58 C -0.0529(3) 0.2229(2) 0.6813(3) 0.0669(12) Uani 1 1 d . . . . .
H58A H -0.036678 0.216967 0.732607 0.080 Uiso 1 1 calc R U . . .
C61 C 0.5001(3) 0.33064(17) 0.2571(3) 0.0558(10) Uani 1 1 d . . . . .
H61A H 0.537192 0.358090 0.270419 0.067 Uiso 1 1 calc R U . . .
C62 C 0.4883(3) 0.30959(19) 0.1877(3) 0.0624(11) Uani 1 1 d . . . . .
H62A H 0.516343 0.322467 0.154407 0.075 Uiso 1 1 calc R U . . .
C63 C 0.4352(3) 0.26976(18) 0.1683(3) 0.0592(11) Uani 1 1 d . . . . .
H63A H 0.426677 0.254253 0.121392 0.071 Uiso 1 1 calc R U . . .
C64 C 0.3940(2) 0.25230(16) 0.2174(2) 0.0522(9) Uani 1 1 d . . . . .
H64A H 0.356547 0.225022 0.204686 0.063 Uiso 1 1 calc R U . . .
C65 C 0.4086(2) 0.27547(15) 0.2856(2) 0.0465(8) Uani 1 1 d . . . . .
C66 C 0.3700(2) 0.25990(14) 0.3427(2) 0.0445(8) Uani 1 1 d . . . . .
C67 C 0.3234(2) 0.21724(15) 0.3504(2) 0.0477(9) Uani 1 1 d . . . . .
H67A H 0.305567 0.190342 0.316167 0.057 Uiso 1 1 calc R U . . .
C68 C 0.3092(2) 0.22296(14) 0.4188(2) 0.0474(9) Uani 1 1 d . . . . .
C69 C 0.2676(3) 0.19078(15) 0.4611(2) 0.0529(10) Uani 1 1 d . . . . .
C70 C 0.2510(4) 0.13967(18) 0.4432(3) 0.0752(15) Uani 1 1 d . . . . .
H70A H 0.263060 0.125573 0.401010 0.090 Uiso 1 1 calc R U . . .
C71 C 0.2168(4) 0.1093(2) 0.4870(3) 0.0907(19) Uani 1 1 d . . . . .
H71A H 0.207468 0.074061 0.475397 0.109 Uiso 1 1 calc R U . . .
C72 C 0.1962(4) 0.12905(19) 0.5464(3) 0.0792(16) Uani 1 1 d . . . . .
H72A H 0.171905 0.107692 0.575226 0.095 Uiso 1 1 calc R U . . .
C73 C 0.2106(3) 0.18036(16) 0.5649(3) 0.0579(10) Uani 1 1 d . . . . .
C74 C 0.2469(2) 0.21078(15) 0.5215(2) 0.0504(9) Uani 1 1 d . . . . .
H74A H 0.257481 0.245811 0.533843 0.060 Uiso 1 1 calc R U . . .
C75 C 0.1884(3) 0.20242(17) 0.6275(2) 0.0545(10) Uani 1 1 d . . . . .
C76 C 0.1786(3) 0.18107(17) 0.6914(3) 0.0591(11) Uani 1 1 d . . . . .
H76A H 0.186268 0.146280 0.706274 0.071 Uiso 1 1 calc R U . . .
C77 C 0.1554(2) 0.22104(16) 0.7293(2) 0.0508(9) Uani 1 1 d . . . . .
C78 C 0.1310(2) 0.22337(17) 0.7975(2) 0.0520(9) Uani 1 1 d . . . . .
C79 C 0.1418(3) 0.18286(19) 0.8468(3) 0.0609(11) Uani 1 1 d . . . . .
H79A H 0.169175 0.152724 0.838690 0.073 Uiso 1 1 calc R U . . .
C80 C 0.1125(3) 0.1872(2) 0.9070(3) 0.0648(12) Uani 1 1 d . . . . .
H80A H 0.116664 0.159360 0.940158 0.078 Uiso 1 1 calc R U . . .
C81 C 0.0769(3) 0.2322(2) 0.9190(3) 0.0644(12) Uani 1 1 d . . . . .
H81A H 0.057472 0.236229 0.961319 0.077 Uiso 1 1 calc R U . . .
C82 C 0.0697(3) 0.27142(19) 0.8689(2) 0.0583(10) Uani 1 1 d . . . . .
H82A H 0.046075 0.302761 0.878016 0.070 Uiso 1 1 calc R U . . .
Si1 Si 0.28028(6) 0.37267(4) 0.57610(5) 0.0386(2) Uani 1 1 d . . . . .
F1 F 0.25978(12) 0.38259(8) 0.48475(11) 0.0436(5) Uani 1 1 d . . . . .
F2 F 0.33665(13) 0.32072(8) 0.56747(12) 0.0444(5) Uani 1 1 d . . . . .
F3 F 0.36260(12) 0.40950(8) 0.58775(12) 0.0443(5) Uani 1 1 d . . . . .
F4 F 0.19829(13) 0.33535(8) 0.56178(12) 0.0466(5) Uani 1 1 d . . . . .
F5 F 0.22510(12) 0.42280(8) 0.58834(12) 0.0468(5) Uani 1 1 d . . . . .
F6 F 0.30169(13) 0.36011(9) 0.66724(12) 0.0492(5) Uani 1 1 d . . . . .
P1 P 0.78127(7) 0.27458(5) 0.30382(7) 0.0629(3) Uani 1 1 d . . . . .
F7 F 0.8120(3) 0.32829(15) 0.2873(3) 0.1123(13) Uani 1 1 d . . . . .
F8 F 0.87177(16) 0.25696(14) 0.33535(17) 0.0837(9) Uani 1 1 d . . . . .
F9 F 0.77950(16) 0.29390(13) 0.38287(16) 0.0756(8) Uani 1 1 d . . . . .
F10 F 0.69065(18) 0.29248(18) 0.2723(2) 0.1058(13) Uani 1 1 d . . . . .
F11 F 0.7501(2) 0.22035(14) 0.3205(2) 0.1040(12) Uani 1 1 d . . . . .
F12 F 0.78375(18) 0.25374(16) 0.22515(18) 0.0958(11) Uani 1 1 d . . . . .
P2 P 0.1748(3) 0.55000(12) 0.97854(17) 0.1259(11) Uani 0.738(5) 1 d D U P A 1
F13 F 0.2068(5) 0.59455(19) 1.0266(3) 0.128(2) Uani 0.738(5) 1 d D U P A 1
F14 F 0.1816(5) 0.57669(18) 0.9099(3) 0.121(2) Uani 0.738(5) 1 d D U P A 1
F15 F 0.1168(4) 0.5094(2) 0.9447(4) 0.138(2) Uani 0.738(5) 1 d D U P A 1
F16 F 0.1703(5) 0.5227(3) 1.0533(4) 0.154(2) Uani 0.738(5) 1 d D U P A 1
F17 F 0.2515(4) 0.5262(2) 0.9873(3) 0.1179(15) Uani 0.738(5) 1 d D U P A 1
F18 F 0.0907(4) 0.5815(3) 0.9787(4) 0.157(2) Uani 0.738(5) 1 d D U P A 1
P3 P 0.1601(8) 0.5216(5) 0.9859(7) 0.159(3) Uani 0.262(5) 1 d D U P A 2
F19 F 0.1878(12) 0.5784(6) 1.0291(9) 0.108(3) Uani 0.262(5) 1 d D U P A 2
F20 F 0.1416(15) 0.5537(7) 0.9121(8) 0.151(4) Uani 0.262(5) 1 d D U P A 2
F21 F 0.1361(15) 0.4673(7) 0.9905(14) 0.194(4) Uani 0.262(5) 1 d D U P A 2
F22 F 0.2362(10) 0.5059(6) 1.0501(8) 0.126(3) Uani 0.262(5) 1 d D U P A 2
F23 F 0.2381(9) 0.5057(5) 0.9535(7) 0.111(3) Uani 0.262(5) 1 d D U P A 2
F24 F 0.0881(12) 0.5303(10) 1.0167(14) 0.185(4) Uani 0.262(5) 1 d D U P A 2
O1S O 0.1897(3) 0.43495(14) 0.2328(2) 0.0849(11) Uani 1 1 d . . . . .
C1S C 0.3269(4) 0.4256(3) 0.2332(3) 0.0883(17) Uani 1 1 d . . . . .
H1SA H 0.316070 0.399734 0.194353 0.132 Uiso 1 1 calc R U . . .
H1SB H 0.334957 0.408802 0.280922 0.132 Uiso 1 1 calc R U . . .
H1SC H 0.375398 0.444813 0.232035 0.132 Uiso 1 1 calc R U . . .
C2S C 0.2564(4) 0.4620(2) 0.2214(3) 0.0839(16) Uani 1 1 d . . . . .
H2SA H 0.269899 0.491048 0.256045 0.101 Uiso 1 1 calc R U . . .
H2SB H 0.243443 0.475791 0.170831 0.101 Uiso 1 1 calc R U . . .
C3S C 0.1174(4) 0.4635(2) 0.2117(4) 0.0944(19) Uani 1 1 d . . . . .
H3SA H 0.107717 0.474494 0.160018 0.113 Uiso 1 1 calc R U . . .
H3SB H 0.121760 0.494572 0.242623 0.113 Uiso 1 1 calc R U . . .
C4S C 0.0487(4) 0.4311(3) 0.2206(5) 0.116(3) Uani 1 1 d . . . . .
H4SA H 0.043854 0.400784 0.189115 0.174 Uiso 1 1 calc R U . . .
H4SB H -0.001212 0.450924 0.206514 0.174 Uiso 1 1 calc R U . . .
H4SC H 0.058516 0.420312 0.271818 0.174 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 0.0065 0.0035
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
O O 0.0115 0.0064
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
F F 0.0185 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 0.1071 0.1002
'XDisp Program in WinGX L.J. Farrugia, J.Appl.Cryst. 2012,45,849-854'
Fe Fe 0.3511 0.8892
'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 N2 95.90(12) . . ?
N14 Fe1 N7 163.70(13) . . ?
N2 Fe1 N7 100.03(12) . . ?
N14 Fe1 N8 100.76(11) . . ?
N2 Fe1 N8 92.03(12) . . ?
N7 Fe1 N8 75.37(11) . . ?
N14 Fe1 N13 74.18(12) . . ?
N2 Fe1 N13 161.85(12) . . ?
N7 Fe1 N13 91.30(12) . . ?
N8 Fe1 N13 104.61(12) . . ?
N14 Fe1 N1 93.70(12) . . ?
N2 Fe1 N1 74.78(13) . . ?
N7 Fe1 N1 93.78(12) . . ?
N8 Fe1 N1 161.41(13) . . ?
N13 Fe1 N1 90.47(13) . . ?
N17 Fe2 N11 93.92(13) . . ?
N17 Fe2 N5 102.55(14) . . ?
N11 Fe2 N5 92.73(14) . . ?
N17 Fe2 N6 164.07(14) . . ?
N11 Fe2 N6 101.99(14) . . ?
N5 Fe2 N6 76.08(17) . . ?
N17 Fe2 N12 88.70(14) . . ?
N11 Fe2 N12 76.52(13) . . ?
N5 Fe2 N12 165.06(14) . . ?
N6 Fe2 N12 95.78(17) . . ?
N17 Fe2 N18 75.60(13) . . ?
N11 Fe2 N18 163.83(15) . . ?
N5 Fe2 N18 101.47(14) . . ?
N6 Fe2 N18 89.04(14) . . ?
N12 Fe2 N18 90.76(14) . . ?
C1 N1 C5 117.5(4) . . ?
C1 N1 Fe1 128.2(4) . . ?
C5 N1 Fe1 114.2(3) . . ?
C6 N2 N3 105.4(3) . . ?
C6 N2 Fe1 115.4(3) . . ?
N3 N2 Fe1 133.5(3) . . ?
N2 N3 C8 111.9(3) . . ?
N2 N3 H3 119(4) . . ?
C8 N3 H3 129(4) . . ?
N5 N4 C21 112.3(4) . . ?
N5 N4 H4 120(4) . . ?
C21 N4 H4 128(4) . . ?
C23 N5 N4 105.1(4) . . ?
C23 N5 Fe2 115.7(3) . . ?
N4 N5 Fe2 139.2(3) . . ?
C28 N6 C24 117.9(6) . . ?
C28 N6 Fe2 125.1(5) . . ?
C24 N6 Fe2 115.2(3) . . ?
C31 N7 C35 117.6(3) . . ?
C31 N7 Fe1 125.7(3) . . ?
C35 N7 Fe1 116.5(2) . . ?
C36 N8 N9 104.8(3) . . ?
C36 N8 Fe1 115.5(2) . . ?
N9 N8 Fe1 138.9(2) . . ?
N8 N9 C38 112.4(3) . . ?
N8 N9 H9 119(4) . . ?
C38 N9 H9 128(4) . . ?
N11 N10 C51 111.9(3) . . ?
N11 N10 H10 118(4) . . ?
C51 N10 H10 128(4) . . ?
C53 N11 N10 105.4(3) . . ?
C53 N11 Fe2 115.8(3) . . ?
N10 N11 Fe2 137.9(3) . . ?
C54 N12 C58 117.3(4) . . ?
C54 N12 Fe2 114.2(3) . . ?
C58 N12 Fe2 127.3(3) . . ?
C61 N13 C65 117.3(4) . . ?
C61 N13 Fe1 127.5(3) . . ?
C65 N13 Fe1 114.5(3) . . ?
N15 N14 C66 105.9(3) . . ?
N15 N14 Fe1 131.0(3) . . ?
C66 N14 Fe1 115.9(2) . . ?
N14 N15 C68 112.2(3) . . ?
N14 N15 H15 119(3) . . ?
C68 N15 H15 129(3) . . ?
C75 N16 N17 112.0(3) . . ?
C75 N16 H16 137(4) . . ?
N17 N16 H16 110(4) . . ?
C77 N17 N16 105.1(4) . . ?
C77 N17 Fe2 114.1(3) . . ?
N16 N17 Fe2 131.5(3) . . ?
C82 N18 C78 118.1(4) . . ?
C82 N18 Fe2 127.8(3) . . ?
C78 N18 Fe2 113.4(3) . . ?
N1 C1 C2 123.0(5) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C1 C2 C3 119.1(5) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 117.9(6) . . ?
C3 C4 H4A 121.0 . . ?
C5 C4 H4A 121.0 . . ?
N1 C5 C4 123.0(4) . . ?
N1 C5 C6 115.4(4) . . ?
C4 C5 C6 121.5(5) . . ?
N2 C6 C7 110.9(4) . . ?
N2 C6 C5 116.8(4) . . ?
C7 C6 C5 132.3(4) . . ?
C8 C7 C6 104.9(4) . . ?
C8 C7 H7A 127.6 . . ?
C6 C7 H7A 127.6 . . ?
N3 C8 C7 106.9(4) . . ?
N3 C8 C9 121.3(4) . . ?
C7 C8 C9 131.4(4) . . ?
C14 C9 C10 119.3(4) . . ?
C14 C9 C8 121.5(4) . . ?
C10 C9 C8 119.0(4) . . ?
C11 C10 C9 119.2(4) . . ?
C11 C10 H10A 120.4 . . ?
C9 C10 H10A 120.4 . . ?
C12 C11 C10 121.3(4) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C11 C12 C13 120.8(5) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
C14 C13 C12 117.6(4) . . ?
C14 C13 C15 119.5(4) . . ?
C12 C13 C15 122.8(4) . . ?
C9 C14 C13 121.8(4) . . ?
C9 C14 H14A 119.1 . . ?
C13 C14 H14A 119.1 . . ?
C20 C15 C16 117.7(4) . . ?
C20 C15 C13 119.6(4) . . ?
C16 C15 C13 122.7(4) . . ?
C17 C16 C15 120.6(5) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C18 C17 C16 120.7(6) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C17 C18 C19 119.8(5) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
C20 C19 C18 119.1(5) . . ?
C20 C19 C21 120.6(5) . . ?
C18 C19 C21 120.2(4) . . ?
C19 C20 C15 122.1(5) . . ?
C19 C20 H20A 119.0 . . ?
C15 C20 H20A 119.0 . . ?
N4 C21 C22 105.9(4) . . ?
N4 C21 C19 122.3(4) . . ?
C22 C21 C19 131.7(5) . . ?
C21 C22 C23 105.4(5) . . ?
C21 C22 H22A 127.3 . . ?
C23 C22 H22A 127.3 . . ?
N5 C23 C22 111.2(4) . . ?
N5 C23 C24 118.1(5) . . ?
C22 C23 C24 130.6(5) . . ?
C25 C24 N6 121.6(5) . . ?
C25 C24 C23 125.1(6) . . ?
N6 C24 C23 113.4(5) . . ?
C24 C25 C26 120.7(8) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C27 C26 C25 118.9(7) . . ?
C27 C26 H26A 120.5 . . ?
C25 C26 H26A 120.5 . . ?
C26 C27 C28 119.4(6) . . ?
C26 C27 H27A 120.3 . . ?
C28 C27 H27A 120.3 . . ?
N6 C28 C27 121.4(7) . . ?
N6 C28 H28A 119.3 . . ?
C27 C28 H28A 119.3 . . ?
N7 C31 C32 123.0(4) . . ?
N7 C31 H31A 118.5 . . ?
C32 C31 H31A 118.5 . . ?
C33 C32 C31 118.9(4) . . ?
C33 C32 H32A 120.5 . . ?
C31 C32 H32A 120.5 . . ?
C32 C33 C34 118.8(4) . . ?
C32 C33 H33A 120.6 . . ?
C34 C33 H33A 120.6 . . ?
C35 C34 C33 119.3(4) . . ?
C35 C34 H34A 120.4 . . ?
C33 C34 H34A 120.4 . . ?
N7 C35 C34 122.4(3) . . ?
N7 C35 C36 114.7(3) . . ?
C34 C35 C36 123.0(3) . . ?
N8 C36 C37 111.3(3) . . ?
N8 C36 C35 117.1(3) . . ?
C37 C36 C35 131.5(3) . . ?
C38 C37 C36 105.1(3) . . ?
C38 C37 H37A 127.5 . . ?
C36 C37 H37A 127.5 . . ?
N9 C38 C37 106.4(3) . . ?
N9 C38 C39 122.7(3) . . ?
C37 C38 C39 130.9(3) . . ?
C44 C39 C40 118.9(3) . . ?
C44 C39 C38 121.0(3) . . ?
C40 C39 C38 120.1(3) . . ?
C41 C40 C39 120.1(4) . . ?
C41 C40 H40A 119.9 . . ?
C39 C40 H40A 119.9 . . ?
C42 C41 C40 120.5(4) . . ?
C42 C41 H41A 119.8 . . ?
C40 C41 H41A 119.8 . . ?
C41 C42 C43 120.3(4) . . ?
C41 C42 H42A 119.9 . . ?
C43 C42 H42A 119.9 . . ?
C42 C43 C44 118.7(4) . . ?
C42 C43 C45 121.8(4) . . ?
C44 C43 C45 119.5(4) . . ?
C39 C44 C43 121.5(4) . . ?
C39 C44 H44A 119.3 . . ?
C43 C44 H44A 119.3 . . ?
C46 C45 C50 118.4(4) . . ?
C46 C45 C43 121.4(4) . . ?
C50 C45 C43 120.2(3) . . ?
C47 C46 C45 120.9(4) . . ?
C47 C46 H46A 119.6 . . ?
C45 C46 H46A 119.6 . . ?
C46 C47 C48 120.6(4) . . ?
C46 C47 H47A 119.7 . . ?
C48 C47 H47A 119.7 . . ?
C47 C48 C49 119.9(4) . . ?
C47 C48 H48A 120.0 . . ?
C49 C48 H48A 120.0 . . ?
C50 C49 C48 119.3(4) . . ?
C50 C49 C51 122.0(4) . . ?
C48 C49 C51 118.8(4) . . ?
C49 C50 C45 120.9(4) . . ?
C49 C50 H50A 119.5 . . ?
C45 C50 H50A 119.5 . . ?
N10 C51 C52 106.6(4) . . ?
N10 C51 C49 122.4(4) . . ?
C52 C51 C49 131.0(4) . . ?
C51 C52 C53 105.5(4) . . ?
C51 C52 H52A 127.2 . . ?
C53 C52 H52A 127.2 . . ?
N11 C53 C52 110.5(4) . . ?
N11 C53 C54 117.2(4) . . ?
C52 C53 C54 132.4(4) . . ?
N12 C54 C55 122.8(4) . . ?
N12 C54 C53 115.1(4) . . ?
C55 C54 C53 122.0(4) . . ?
C54 C55 C56 118.2(5) . . ?
C54 C55 H55A 120.9 . . ?
C56 C55 H55A 120.9 . . ?
C57 C56 C55 119.3(5) . . ?
C57 C56 H56A 120.3 . . ?
C55 C56 H56A 120.3 . . ?
C58 C57 C56 118.5(4) . . ?
C58 C57 H57A 120.7 . . ?
C56 C57 H57A 120.7 . . ?
N12 C58 C57 123.8(5) . . ?
N12 C58 H58A 118.1 . . ?
C57 C58 H58A 118.1 . . ?
N13 C61 C62 123.4(4) . . ?
N13 C61 H61A 118.3 . . ?
C62 C61 H61A 118.3 . . ?
C63 C62 C61 118.5(4) . . ?
C63 C62 H62A 120.7 . . ?
C61 C62 H62A 120.7 . . ?
C62 C63 C64 119.5(4) . . ?
C62 C63 H63A 120.2 . . ?
C64 C63 H63A 120.2 . . ?
C65 C64 C63 118.6(4) . . ?
C65 C64 H64A 120.7 . . ?
C63 C64 H64A 120.7 . . ?
N13 C65 C64 122.5(4) . . ?
N13 C65 C66 113.7(3) . . ?
C64 C65 C66 123.8(4) . . ?
N14 C66 C67 110.5(3) . . ?
N14 C66 C65 116.6(3) . . ?
C67 C66 C65 132.8(4) . . ?
C68 C67 C66 104.9(3) . . ?
C68 C67 H67A 127.6 . . ?
C66 C67 H67A 127.6 . . ?
N15 C68 C67 106.5(3) . . ?
N15 C68 C69 120.9(4) . . ?
C67 C68 C69 132.6(4) . . ?
C74 C69 C70 118.8(4) . . ?
C74 C69 C68 120.0(4) . . ?
C70 C69 C68 121.1(4) . . ?
C71 C70 C69 120.0(5) . . ?
C71 C70 H70A 120.0 . . ?
C69 C70 H70A 120.0 . . ?
C72 C71 C70 121.2(5) . . ?
C72 C71 H71A 119.4 . . ?
C70 C71 H71A 119.4 . . ?
C71 C72 C73 120.2(5) . . ?
C71 C72 H72A 119.9 . . ?
C73 C72 H72A 119.9 . . ?
C72 C73 C74 118.5(4) . . ?
C72 C73 C75 121.3(4) . . ?
C74 C73 C75 120.2(4) . . ?
C69 C74 C73 121.3(4) . . ?
C69 C74 H74A 119.4 . . ?
C73 C74 H74A 119.4 . . ?
N16 C75 C76 106.5(4) . . ?
N16 C75 C73 121.4(4) . . ?
C76 C75 C73 132.1(4) . . ?
C75 C76 C77 105.4(4) . . ?
C75 C76 H76A 127.3 . . ?
C77 C76 H76A 127.3 . . ?
N17 C77 C76 111.0(4) . . ?
N17 C77 C78 116.2(4) . . ?
C76 C77 C78 132.7(4) . . ?
N18 C78 C79 122.3(4) . . ?
N18 C78 C77 114.9(4) . . ?
C79 C78 C77 122.7(4) . . ?
C80 C79 C78 118.7(5) . . ?
C80 C79 H79A 120.6 . . ?
C78 C79 H79A 120.6 . . ?
C79 C80 C81 119.2(4) . . ?
C79 C80 H80A 120.4 . . ?
C81 C80 H80A 120.4 . . ?
C80 C81 C82 119.2(4) . . ?
C80 C81 H81A 120.4 . . ?
C82 C81 H81A 120.4 . . ?
N18 C82 C81 122.4(5) . . ?
N18 C82 H82A 118.8 . . ?
C81 C82 H82A 118.8 . . ?
F5 Si1 F4 89.49(11) . . ?
F5 Si1 F3 91.46(11) . . ?
F4 Si1 F3 178.16(13) . . ?
F5 Si1 F1 92.65(11) . . ?
F4 Si1 F1 88.92(11) . . ?
F3 Si1 F1 89.46(11) . . ?
F5 Si1 F6 89.55(12) . . ?
F4 Si1 F6 90.15(12) . . ?
F3 Si1 F6 91.42(12) . . ?
F1 Si1 F6 177.60(13) . . ?
F5 Si1 F2 177.46(12) . . ?
F4 Si1 F2 89.99(11) . . ?
F3 Si1 F2 89.13(11) . . ?
F1 Si1 F2 89.82(11) . . ?
F6 Si1 F2 87.96(11) . . ?
F7 P1 F11 179.9(4) . . ?
F7 P1 F9 89.6(2) . . ?
F11 P1 F9 90.4(2) . . ?
F7 P1 F8 89.1(2) . . ?
F11 P1 F8 91.0(2) . . ?
F9 P1 F8 89.84(16) . . ?
F7 P1 F10 90.7(3) . . ?
F11 P1 F10 89.2(2) . . ?
F9 P1 F10 90.08(17) . . ?
F8 P1 F10 179.8(2) . . ?
F7 P1 F12 91.6(2) . . ?
F11 P1 F12 88.4(2) . . ?
F9 P1 F12 178.5(2) . . ?
F8 P1 F12 89.33(17) . . ?
F10 P1 F12 90.76(18) . . ?
F17 P2 F15 103.8(4) . . ?
F17 P2 F13 94.8(4) . . ?
F15 P2 F13 157.2(5) . . ?
F17 P2 F14 91.3(4) . . ?
F15 P2 F14 99.0(4) . . ?
F13 P2 F14 93.7(4) . . ?
F17 P2 F16 87.8(4) . . ?
F15 P2 F16 83.1(4) . . ?
F13 P2 F16 84.6(4) . . ?
F14 P2 F16 177.9(5) . . ?
F17 P2 F18 172.5(4) . . ?
F15 P2 F18 82.2(4) . . ?
F13 P2 F18 78.4(4) . . ?
F14 P2 F18 92.2(4) . . ?
F16 P2 F18 88.6(4) . . ?
F21 P3 F24 81.4(13) . . ?
F21 P3 F20 124.1(15) . . ?
F24 P3 F20 105.2(14) . . ?
F21 P3 F22 84.0(12) . . ?
F24 P3 F22 109.8(13) . . ?
F20 P3 F22 138.0(13) . . ?
F21 P3 F23 92.7(11) . . ?
F24 P3 F23 174.1(13) . . ?
F20 P3 F23 78.8(10) . . ?
F22 P3 F23 68.4(9) . . ?
F21 P3 F19 148.4(14) . . ?
F24 P3 F19 80.9(11) . . ?
F20 P3 F19 85.9(10) . . ?
F22 P3 F19 77.7(10) . . ?
F23 P3 F19 103.9(9) . . ?
C2S O1S C3S 112.6(5) . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C2S C1S 108.6(5) . . ?
O1S C2S H2SA 110.0 . . ?
C1S C2S H2SA 110.0 . . ?
O1S C2S H2SB 110.0 . . ?
C1S C2S H2SB 110.0 . . ?
H2SA C2S H2SB 108.4 . . ?
O1S C3S C4S 109.4(5) . . ?
O1S C3S H3SA 109.8 . . ?
C4S C3S H3SA 109.8 . . ?
O1S C3S H3SB 109.8 . . ?
C4S C3S H3SB 109.8 . . ?
H3SA C3S H3SB 108.2 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 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 2.118(3) . ?
Fe1 N2 2.156(4) . ?
Fe1 N7 2.162(3) . ?
Fe1 N8 2.166(3) . ?
Fe1 N13 2.219(3) . ?
Fe1 N1 2.230(3) . ?
Fe2 N17 2.095(4) . ?
Fe2 N11 2.103(3) . ?
Fe2 N5 2.115(4) . ?
Fe2 N6 2.149(5) . ?
Fe2 N12 2.176(4) . ?
Fe2 N18 2.182(3) . ?
N1 C1 1.349(6) . ?
N1 C5 1.352(6) . ?
N2 C6 1.334(5) . ?
N2 N3 1.340(5) . ?
N3 C8 1.344(5) . ?
N3 H3 0.83(5) . ?
N4 N5 1.356(5) . ?
N4 C21 1.357(6) . ?
N4 H4 0.93(6) . ?
N5 C23 1.328(6) . ?
N6 C28 1.347(6) . ?
N6 C24 1.365(8) . ?
N7 C31 1.340(5) . ?
N7 C35 1.354(5) . ?
N8 C36 1.335(5) . ?
N8 N9 1.344(4) . ?
N9 C38 1.348(5) . ?
N9 H9 0.81(5) . ?
N10 N11 1.346(5) . ?
N10 C51 1.348(6) . ?
N10 H10 0.87(6) . ?
N11 C53 1.334(5) . ?
N12 C54 1.338(6) . ?
N12 C58 1.343(6) . ?
N13 C61 1.339(5) . ?
N13 C65 1.357(5) . ?
N14 N15 1.334(4) . ?
N14 C66 1.336(5) . ?
N15 C68 1.351(5) . ?
N15 H15 0.89(5) . ?
N16 C75 1.344(6) . ?
N16 N17 1.345(5) . ?
N16 H16 0.82(6) . ?
N17 C77 1.337(5) . ?
N18 C82 1.334(5) . ?
N18 C78 1.339(6) . ?
C1 C2 1.374(7) . ?
C1 H1A 0.9500 . ?
C2 C3 1.397(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.377(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.407(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.462(6) . ?
C6 C7 1.391(6) . ?
C7 C8 1.378(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.471(6) . ?
C9 C14 1.384(6) . ?
C9 C10 1.401(6) . ?
C10 C11 1.374(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.369(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.401(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.389(6) . ?
C13 C15 1.475(6) . ?
C14 H14A 0.9500 . ?
C15 C20 1.394(6) . ?
C15 C16 1.399(7) . ?
C16 C17 1.392(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.375(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.396(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.386(6) . ?
C19 C21 1.453(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.385(6) . ?
C22 C23 1.400(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.451(6) . ?
C24 C25 1.355(8) . ?
C25 C26 1.365(8) . ?
C25 H25A 0.9500 . ?
C26 C27 1.361(12) . ?
C26 H26A 0.9500 . ?
C27 C28 1.396(10) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C31 C32 1.381(6) . ?
C31 H31A 0.9500 . ?
C32 C33 1.378(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.383(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.375(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.471(5) . ?
C36 C37 1.391(5) . ?
C37 C38 1.380(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.476(5) . ?
C39 C44 1.382(5) . ?
C39 C40 1.387(5) . ?
C40 C41 1.382(6) . ?
C40 H40A 0.9500 . ?
C41 C42 1.379(6) . ?
C41 H41A 0.9500 . ?
C42 C43 1.384(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.391(5) . ?
C43 C45 1.486(5) . ?
C44 H44A 0.9500 . ?
C45 C46 1.394(6) . ?
C45 C50 1.399(6) . ?
C46 C47 1.373(7) . ?
C46 H46A 0.9500 . ?
C47 C48 1.377(7) . ?
C47 H47A 0.9500 . ?
C48 C49 1.400(6) . ?
C48 H48A 0.9500 . ?
C49 C50 1.385(6) . ?
C49 C51 1.471(6) . ?
C50 H50A 0.9500 . ?
C51 C52 1.372(6) . ?
C52 C53 1.397(6) . ?
C52 H52A 0.9500 . ?
C53 C54 1.460(6) . ?
C54 C55 1.386(6) . ?
C55 C56 1.387(7) . ?
C55 H55A 0.9500 . ?
C56 C57 1.375(8) . ?
C56 H56A 0.9500 . ?
C57 C58 1.365(7) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C61 C62 1.386(6) . ?
C61 H61A 0.9500 . ?
C62 C63 1.371(6) . ?
C62 H62A 0.9500 . ?
C63 C64 1.386(6) . ?
C63 H63A 0.9500 . ?
C64 C65 1.386(6) . ?
C64 H64A 0.9500 . ?
C65 C66 1.465(5) . ?
C66 C67 1.404(5) . ?
C67 C68 1.386(6) . ?
C67 H67A 0.9500 . ?
C68 C69 1.469(6) . ?
C69 C74 1.385(6) . ?
C69 C70 1.389(6) . ?
C70 C71 1.384(7) . ?
C70 H70A 0.9500 . ?
C71 C72 1.365(8) . ?
C71 H71A 0.9500 . ?
C72 C73 1.391(6) . ?
C72 H72A 0.9500 . ?
C73 C74 1.401(6) . ?
C73 C75 1.455(6) . ?
C74 H74A 0.9500 . ?
C75 C76 1.380(6) . ?
C76 C77 1.383(6) . ?
C76 H76A 0.9500 . ?
C77 C78 1.459(6) . ?
C78 C79 1.390(6) . ?
C79 C80 1.366(7) . ?
C79 H79A 0.9500 . ?
C80 C81 1.372(7) . ?
C80 H80A 0.9500 . ?
C81 C82 1.380(6) . ?
C81 H81A 0.9500 . ?
C82 H82A 0.9500 . ?
Si1 F5 1.670(2) . ?
Si1 F4 1.680(2) . ?
Si1 F3 1.681(2) . ?
Si1 F1 1.690(2) . ?
Si1 F6 1.697(2) . ?
Si1 F2 1.702(2) . ?
P1 F7 1.560(4) . ?
P1 F11 1.576(4) . ?
P1 F9 1.585(3) . ?
P1 F8 1.587(3) . ?
P1 F10 1.591(3) . ?
P1 F12 1.594(3) . ?
P2 F17 1.431(7) . ?
P2 F15 1.484(7) . ?
P2 F13 1.491(6) . ?
P2 F14 1.505(6) . ?
P2 F16 1.603(6) . ?
P2 F18 1.668(8) . ?
P3 F21 1.486(13) . ?
P3 F24 1.520(13) . ?
P3 F20 1.586(12) . ?
P3 F22 1.592(13) . ?
P3 F23 1.670(12) . ?
P3 F19 1.700(12) . ?
O1S C2S 1.415(7) . ?
O1S C3S 1.419(7) . ?
C1S C2S 1.513(9) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.501(10) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 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 H3 F3 0.83(5) 2.00(5) 2.782(4) 158(5) . yes
N4 H4 F6 0.93(6) 1.81(6) 2.721(4) 167(5) . yes
N9 H9 F1 0.81(5) 1.93(5) 2.736(4) 169(5) . yes
N10 H10 F5 0.87(6) 2.27(6) 3.065(4) 152(5) . yes
N15 H15 F2 0.89(5) 1.82(5) 2.713(4) 175(5) . yes
N16 H16 F4 0.82(6) 1.82(6) 2.626(4) 171(6) . yes
