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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/7/13/07/7130700.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_7130700
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(B F4), F6 Si, C H4 O'
_chemical_formula_sum            'C79 H60 B2 F14 Fe2 N18 O Si'
_chemical_formula_weight         1704.85
_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   geom
_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                 105.202(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.310(3)
_cell_length_b                   25.070(5)
_cell_length_c                   18.781(4)
_cell_measurement_reflns_used    19922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      1.15
_cell_volume                     7865(3)
_computing_cell_refinement       XDS
_computing_data_collection       'autoPROC package'
_computing_data_reduction
;
autoPROC (Vonrhein, C., Flensburg, C., Keller, P., Sharff, A., Smart, O., Paciorek, W., Womack, T. & Bricogne, G. (2011). Acta Cryst. D67, 293-302)
XDS (Kabsch, W. (2010). Acta Cryst. D66, 125-132)
pointless (Evans, P.R. (2006). Acta Cryst. D62, 72-82)
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
;
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_wavelength     0.72932
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            80998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.780
_diffrn_reflns_theta_max         24.781
_diffrn_reflns_theta_min         1.251
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       plate
_exptl_crystal_F_000             3473
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.217
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         12463
_refine_ls_number_restraints     257
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.1137
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1025P)²+32.5600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2796
_refine_ls_wR_factor_ref         0.2921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9299
_reflns_number_total             12463
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04559a2.cif
_cod_data_source_block           nc46
_cod_depositor_comments
'Adding full bibliography for 7130696--7130701.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7130700
_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   0.970
_shelx_estimated_absorpt_t_max   0.995
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 0.07179(6) 0.67676(5) 0.73245(7) 0.0905(4) Uani 1 1 d . . . . .
Fe2 Fe 0.49409(6) 0.67365(4) 0.44240(7) 0.0835(4) Uani 1 1 d . . . . .
N1 N -0.0284(4) 0.7304(3) 0.6776(5) 0.104(2) Uani 1 1 d . . . . .
N2 N 0.0370(4) 0.6496(3) 0.6204(4) 0.095(2) Uani 1 1 d . . . . .
N3 N 0.0515(4) 0.6086(3) 0.5790(4) 0.095(2) Uani 1 1 d . . . . .
H3B H 0.089604 0.584924 0.595320 0.114 Uiso 1 1 calc R U . . .
N4 N 0.3688(3) 0.5785(3) 0.4263(4) 0.093(2) Uani 1 1 d . . . . .
H4B H 0.327557 0.596233 0.433453 0.112 Uiso 1 1 calc R U . . .
N5 N 0.4422(3) 0.6007(3) 0.4311(4) 0.0874(18) Uani 1 1 d . . . . .
N6 N 0.5879(3) 0.6257(3) 0.4362(4) 0.0861(18) Uani 1 1 d . . . . .
N7 N 0.0003(4) 0.6267(3) 0.7856(4) 0.0933(19) Uani 1 1 d . . . . .
N8 N 0.1449(3) 0.6084(3) 0.7689(4) 0.0883(18) Uani 1 1 d . . . . .
N9 N 0.2161(3) 0.5873(3) 0.7637(4) 0.0870(18) Uani 1 1 d . . . . .
H9A H 0.247979 0.602807 0.740382 0.104 Uiso 1 1 calc R U . . .
N10 N 0.5125(4) 0.6363(3) 0.6045(4) 0.094(2) Uani 1 1 d . . . . .
H10B H 0.477004 0.610384 0.595872 0.112 Uiso 1 1 calc R U . . .
N11 N 0.5199(3) 0.6727(3) 0.5519(5) 0.098(2) Uani 1 1 d . . . . .
N12 N 0.5670(4) 0.7415(3) 0.4717(5) 0.099(2) Uani 1 1 d . . . . .
N13 N 0.1003(4) 0.7289(3) 0.8303(4) 0.097(2) Uani 1 1 d . . . . .
N14 N 0.1543(4) 0.7356(3) 0.7128(4) 0.0934(19) Uani 1 1 d . . . . .
N15 N 0.1753(4) 0.7503(3) 0.6516(4) 0.095(2) Uani 1 1 d . . . . .
H15A H 0.177967 0.728013 0.616078 0.115 Uiso 1 1 calc R U . . .
N16 N 0.3575(4) 0.7410(3) 0.4724(4) 0.0932(19) Uani 1 1 d . . . . .
H16B H 0.360245 0.729544 0.517264 0.112 Uiso 1 1 calc R U . . .
N17 N 0.3945(4) 0.7177(3) 0.4260(4) 0.0886(18) Uani 1 1 d . . . . .
N18 N 0.4700(3) 0.6923(3) 0.3313(4) 0.0897(19) Uani 1 1 d . . . . .
C1 C -0.0547(5) 0.7737(4) 0.7090(7) 0.116(3) Uani 1 1 d . . . . .
H1A H -0.038063 0.778927 0.760908 0.139 Uiso 1 1 calc R U . . .
C2 C -0.1069(6) 0.8106(4) 0.6635(8) 0.125(4) Uani 1 1 d . . . . .
H2A H -0.125079 0.841057 0.684478 0.150 Uiso 1 1 calc R U . . .
C3 C -0.1314(7) 0.8020(5) 0.5880(9) 0.140(4) Uani 1 1 d . . . . .
H3A H -0.165106 0.827378 0.557207 0.168 Uiso 1 1 calc R U . . .
C4 C -0.1083(5) 0.7584(4) 0.5576(7) 0.117(3) Uani 1 1 d . . . . .
H4A H -0.126925 0.751911 0.506141 0.140 Uiso 1 1 calc R U . . .
C5 C -0.0560(5) 0.7228(4) 0.6040(6) 0.100(3) Uani 1 1 d . . . . .
C6 C -0.0251(4) 0.6757(3) 0.5750(6) 0.090(2) Uani 1 1 d . . . . .
C7 C -0.0493(4) 0.6512(4) 0.5075(5) 0.093(2) Uani 1 1 d . . . . .
H7A H -0.092207 0.661729 0.467067 0.112 Uiso 1 1 calc R U . . .
C8 C 0.0019(4) 0.6075(4) 0.5103(6) 0.094(2) Uani 1 1 d . . . . .
C9 C 0.0040(4) 0.5689(4) 0.4541(5) 0.096(2) Uani 1 1 d . . . . .
C10 C -0.0642(5) 0.5575(5) 0.3997(6) 0.121(3) Uani 1 1 d . . . . .
H10A H -0.112520 0.575203 0.400338 0.145 Uiso 1 1 calc R U . . .
C11 C -0.0648(5) 0.5217(5) 0.3450(7) 0.136(4) Uani 1 1 d . . . . .
H11A H -0.113119 0.513790 0.308767 0.163 Uiso 1 1 calc R U . . .
C12 C 0.0067(5) 0.4970(5) 0.3431(6) 0.121(3) Uani 1 1 d . . . . .
H12A H 0.007324 0.472347 0.304846 0.145 Uiso 1 1 calc R U . . .
C13 C 0.0773(4) 0.5081(4) 0.3966(5) 0.096(2) Uani 1 1 d . . . . .
C14 C 0.0751(4) 0.5431(4) 0.4518(5) 0.094(2) Uani 1 1 d . . . . .
H14A H 0.122661 0.550048 0.489424 0.113 Uiso 1 1 calc R U . . .
C15 C 0.1540(4) 0.4829(4) 0.3940(5) 0.092(2) Uani 1 1 d . . . . .
C16 C 0.1595(5) 0.4301(4) 0.3785(5) 0.106(3) Uani 1 1 d . . . . .
H16A H 0.113133 0.408280 0.370324 0.127 Uiso 1 1 calc R U . . .
C17 C 0.2311(5) 0.4077(4) 0.3743(5) 0.106(3) Uani 1 1 d . . . . .
H17A H 0.233517 0.370959 0.362449 0.127 Uiso 1 1 calc R U . . .
C18 C 0.2996(5) 0.4390(4) 0.3875(5) 0.096(2) Uani 1 1 d . . . . .
H18A H 0.349493 0.423371 0.387072 0.116 Uiso 1 1 calc R U . . .
C19 C 0.2950(4) 0.4931(4) 0.4015(5) 0.087(2) Uani 1 1 d . . . . .
C20 C 0.2229(4) 0.5145(4) 0.4058(4) 0.091(2) Uani 1 1 d . . . . .
H20A H 0.219970 0.551278 0.416994 0.109 Uiso 1 1 calc R U . . .
C21 C 0.3672(4) 0.5271(3) 0.4097(5) 0.083(2) Uani 1 1 d . . . . .
C22 C 0.4428(4) 0.5136(3) 0.4034(4) 0.084(2) Uani 1 1 d . . . . .
H22A H 0.460778 0.479621 0.392312 0.101 Uiso 1 1 calc R U . . .
C23 C 0.4862(4) 0.5606(3) 0.4169(4) 0.080(2) Uani 1 1 d . . . . .
C24 C 0.5699(4) 0.5736(3) 0.4196(5) 0.082(2) Uani 1 1 d . . . . .
C25 C 0.6239(4) 0.5380(3) 0.4072(5) 0.090(2) Uani 1 1 d . . . . .
H25A H 0.608422 0.502160 0.394416 0.108 Uiso 1 1 calc R U . . .
C26 C 0.7014(5) 0.5543(4) 0.4134(5) 0.102(3) Uani 1 1 d . . . . .
H26A H 0.740536 0.529605 0.406773 0.123 Uiso 1 1 calc R U . . .
C27 C 0.7208(5) 0.6061(4) 0.4293(6) 0.110(3) Uani 1 1 d . . . . .
H27A H 0.773501 0.618338 0.432356 0.132 Uiso 1 1 calc R U . . .
C28 C 0.6641(4) 0.6409(4) 0.4408(5) 0.099(3) Uani 1 1 d . . . . .
H28A H 0.678846 0.677033 0.452464 0.118 Uiso 1 1 calc R U . . .
C31 C -0.0711(5) 0.6404(4) 0.7960(5) 0.103(3) Uani 1 1 d . . . . .
H31A H -0.098585 0.670265 0.770125 0.123 Uiso 1 1 calc R U . . .
C32 C -0.1048(6) 0.6131(5) 0.8418(6) 0.122(3) Uani 1 1 d . . . . .
H32A H -0.155978 0.623185 0.846915 0.146 Uiso 1 1 calc R U . . .
C33 C -0.0651(6) 0.5707(5) 0.8811(7) 0.131(4) Uani 1 1 d . . . . .
H33A H -0.087999 0.551647 0.914288 0.157 Uiso 1 1 calc R U . . .
C34 C 0.0086(6) 0.5560(4) 0.8717(6) 0.117(3) Uani 1 1 d . . . . .
H34A H 0.037382 0.526561 0.897710 0.141 Uiso 1 1 calc R U . . .
C35 C 0.0390(5) 0.5857(4) 0.8231(5) 0.092(2) Uani 1 1 d . . . . .
C36 C 0.1176(4) 0.5739(3) 0.8098(5) 0.087(2) Uani 1 1 d . . . . .
C37 C 0.1687(5) 0.5300(4) 0.8296(5) 0.096(2) Uani 1 1 d . . . . .
H37A H 0.162163 0.499748 0.858028 0.115 Uiso 1 1 calc R U . . .
C38 C 0.2315(5) 0.5408(4) 0.7979(5) 0.092(2) Uani 1 1 d . . . . .
C39 C 0.3041(5) 0.5098(4) 0.7995(5) 0.098(3) Uani 1 1 d . . . . .
C40 C 0.3033(6) 0.4544(4) 0.8042(7) 0.125(4) Uani 1 1 d . . . . .
H40A H 0.255663 0.436089 0.805477 0.150 Uiso 1 1 calc R U . . .
C41 C 0.3727(6) 0.4264(4) 0.8070(7) 0.141(4) Uani 1 1 d . . . . .
H41A H 0.372600 0.388630 0.811279 0.169 Uiso 1 1 calc R U . . .
C42 C 0.4424(6) 0.4521(4) 0.8036(7) 0.124(4) Uani 1 1 d . . . . .
H42A H 0.489189 0.431942 0.804797 0.149 Uiso 1 1 calc R U . . .
C43 C 0.4442(5) 0.5074(4) 0.7986(5) 0.101(3) Uani 1 1 d . . . . .
C44 C 0.3741(4) 0.5362(4) 0.7972(5) 0.095(2) Uani 1 1 d . . . . .
H44A H 0.374604 0.574022 0.794724 0.114 Uiso 1 1 calc R U . . .
C45 C 0.5162(5) 0.5387(4) 0.7930(5) 0.100(3) Uani 1 1 d . . . . .
C46 C 0.5931(5) 0.5252(5) 0.8349(6) 0.124(3) Uani 1 1 d . . . . .
H46A H 0.600426 0.495510 0.867382 0.149 Uiso 1 1 calc R U . . .
C47 C 0.6594(6) 0.5553(5) 0.8291(6) 0.129(4) Uani 1 1 d . . . . .
H47A H 0.710932 0.548042 0.860642 0.155 Uiso 1 1 calc R U . . .
C48 C 0.6499(5) 0.5942(4) 0.7792(6) 0.109(3) Uani 1 1 d . . . . .
H48A H 0.695474 0.613679 0.774800 0.131 Uiso 1 1 calc R U . . .
C49 C 0.5740(4) 0.6075(4) 0.7327(5) 0.092(2) Uani 1 1 d . . . . .
C50 C 0.5080(4) 0.5786(3) 0.7429(5) 0.091(2) Uani 1 1 d . . . . .
H50A H 0.455971 0.587426 0.713598 0.109 Uiso 1 1 calc R U . . .
C51 C 0.5657(4) 0.6446(4) 0.6715(6) 0.094(2) Uani 1 1 d . . . . .
C52 C 0.6103(5) 0.6891(3) 0.6618(6) 0.093(2) Uani 1 1 d . . . . .
H52A H 0.652807 0.705326 0.697769 0.112 Uiso 1 1 calc R U . . .
C53 C 0.5800(5) 0.7046(3) 0.5894(6) 0.094(2) Uani 1 1 d . . . . .
C54 C 0.6004(5) 0.7465(3) 0.5448(6) 0.094(2) Uani 1 1 d . . . . .
C55 C 0.6489(5) 0.7903(4) 0.5734(7) 0.123(3) Uani 1 1 d . U . . .
H55A H 0.673040 0.793410 0.624894 0.147 Uiso 1 1 calc R U . . .
C56 C 0.6605(6) 0.8285(4) 0.5250(8) 0.129(3) Uani 1 1 d . U . . .
H56A H 0.692373 0.858791 0.543766 0.155 Uiso 1 1 calc R U . . .
C57 C 0.6275(6) 0.8243(4) 0.4502(8) 0.132(3) Uani 1 1 d . U . . .
H57A H 0.635907 0.851073 0.417139 0.158 Uiso 1 1 calc R U . . .
C58 C 0.5812(5) 0.7796(4) 0.4247(7) 0.115(3) Uani 1 1 d . . . . .
H58A H 0.558887 0.775268 0.373180 0.138 Uiso 1 1 calc R U . . .
C61 C 0.0750(5) 0.7215(4) 0.8922(6) 0.108(3) Uani 1 1 d . . . . .
H61A H 0.052967 0.688094 0.900420 0.130 Uiso 1 1 calc R U . . .
C62 C 0.0809(5) 0.7623(5) 0.9437(6) 0.112(3) Uani 1 1 d . . . . .
H62A H 0.063403 0.756546 0.986951 0.134 Uiso 1 1 calc R U . . .
C63 C 0.1126(5) 0.8114(5) 0.9315(6) 0.114(3) Uani 1 1 d . . . . .
H63A H 0.116108 0.839472 0.966164 0.137 Uiso 1 1 calc R U . . .
C64 C 0.1392(5) 0.8192(4) 0.8685(5) 0.104(3) Uani 1 1 d . . . . .
H64A H 0.161247 0.852297 0.859033 0.125 Uiso 1 1 calc R U . . .
C65 C 0.1321(5) 0.7767(4) 0.8202(5) 0.099(3) Uani 1 1 d . . . . .
C66 C 0.1568(5) 0.7802(4) 0.7516(5) 0.101(3) Uani 1 1 d . . . . .
C67 C 0.1793(6) 0.8234(4) 0.7147(6) 0.113(3) Uani 1 1 d . . . . .
H67A H 0.184977 0.859530 0.730702 0.136 Uiso 1 1 calc R U . . .
C68 C 0.1917(6) 0.8031(4) 0.6503(6) 0.105(3) Uani 1 1 d . . . . .
C69 C 0.2151(6) 0.8265(4) 0.5882(6) 0.110(3) Uani 1 1 d . . . . .
C70 C 0.1975(9) 0.8804(5) 0.5706(8) 0.158(4) Uani 1 1 d . U . . .
H70A H 0.173523 0.902054 0.600333 0.190 Uiso 1 1 calc R U . . .
C71 C 0.2169(9) 0.9018(4) 0.5062(8) 0.159(4) Uani 1 1 d . U . . .
H71A H 0.203776 0.937703 0.491729 0.191 Uiso 1 1 calc R U . . .
C72 C 0.2550(7) 0.8697(4) 0.4650(7) 0.128(4) Uani 1 1 d . . . . .
H72A H 0.268755 0.884004 0.423152 0.154 Uiso 1 1 calc R U . . .
C73 C 0.2729(5) 0.8173(3) 0.4849(5) 0.097(2) Uani 1 1 d . . . . .
C74 C 0.2526(5) 0.7967(3) 0.5461(5) 0.098(3) Uani 1 1 d . . . . .
H74A H 0.265206 0.760503 0.559315 0.118 Uiso 1 1 calc R U . . .
C75 C 0.3153(5) 0.7845(3) 0.4410(5) 0.089(2) Uani 1 1 d . . . . .
C76 C 0.3253(5) 0.7890(3) 0.3726(5) 0.092(2) Uani 1 1 d . . . . .
H76A H 0.302789 0.815443 0.336998 0.110 Uiso 1 1 calc R U . . .
C77 C 0.3751(4) 0.7471(3) 0.3644(5) 0.083(2) Uani 1 1 d . . . . .
C78 C 0.4148(4) 0.7304(3) 0.3083(5) 0.089(2) Uani 1 1 d . . . . .
C79 C 0.3986(5) 0.7525(4) 0.2384(6) 0.106(3) Uani 1 1 d . . . . .
H79A H 0.359904 0.780006 0.223901 0.127 Uiso 1 1 calc R U . . .
C80 C 0.4405(5) 0.7333(4) 0.1900(6) 0.110(3) Uani 1 1 d . . . . .
H80A H 0.430378 0.747010 0.141241 0.133 Uiso 1 1 calc R U . . .
C81 C 0.4964(5) 0.6945(4) 0.2134(6) 0.107(3) Uani 1 1 d . . . . .
H81A H 0.526190 0.681570 0.181134 0.129 Uiso 1 1 calc R U . . .
C82 C 0.5100(5) 0.6738(4) 0.2832(6) 0.101(3) Uani 1 1 d . . . . .
H82A H 0.548064 0.645982 0.298093 0.121 Uiso 1 1 calc R U . . .
Si1 Si 0.28529(11) 0.62518(9) 0.58837(14) 0.0821(6) Uani 1 1 d . . . . .
F1 F 0.2633(2) 0.62317(18) 0.4950(2) 0.0889(12) Uani 1 1 d . . . . .
F2 F 0.3657(2) 0.58660(16) 0.5929(3) 0.0902(12) Uani 1 1 d . . . . .
F3 F 0.3435(2) 0.68008(16) 0.5883(3) 0.0874(12) Uani 1 1 d . . . . .
F4 F 0.2286(2) 0.57201(17) 0.5930(3) 0.0925(13) Uani 1 1 d . . . . .
F5 F 0.3090(2) 0.63016(18) 0.6819(3) 0.0950(13) Uani 1 1 d . . . . .
F6 F 0.2053(2) 0.66489(17) 0.5829(3) 0.0913(12) Uani 1 1 d . . . . .
B1 B 0.7817(3) 0.7242(2) 0.3176(3) 0.0484(11) Uani 1 1 d D U . . .
F7 F 0.7963(6) 0.7708(4) 0.2837(6) 0.123(3) Uani 0.599(7) 1 d D U P A 1
F8 F 0.7759(6) 0.7266(4) 0.3974(4) 0.125(3) Uani 0.599(7) 1 d D U P A 1
F9 F 0.6951(4) 0.7072(3) 0.2732(5) 0.124(3) Uani 0.599(7) 1 d D U P A 1
F10 F 0.8253(7) 0.6721(4) 0.3159(6) 0.146(3) Uani 0.599(7) 1 d D U P A 1
F7B F 0.7219(8) 0.7366(6) 0.3576(9) 0.149(4) Uani 0.401(7) 1 d D U P A 2
F8B F 0.8743(5) 0.7352(5) 0.3615(5) 0.100(3) Uani 0.401(7) 1 d D U P A 2
F9B F 0.7762(10) 0.6705(5) 0.2801(9) 0.142(4) Uani 0.401(7) 1 d D U P A 2
F10B F 0.7780(7) 0.7698(6) 0.2513(7) 0.104(4) Uani 0.401(7) 1 d D U P A 2
B2 B 0.8050(7) 0.9404(4) 0.5154(7) 0.148(3) Uani 1 1 d D U . . .
F11 F 0.8013(4) 0.8993(2) 0.4671(4) 0.144(2) Uani 1 1 d D U . . .
F12 F 0.8617(5) 0.9743(3) 0.5134(5) 0.209(4) Uani 1 1 d D U . . .
F13 F 0.8139(6) 0.9202(3) 0.5853(4) 0.196(3) Uani 1 1 d D U . . .
F14 F 0.7334(5) 0.9669(4) 0.5046(5) 0.212(3) Uani 1 1 d D 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'
B B 0.0017 0.0007
'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'
Fe Fe 0.3512 0.8903
'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'
Si Si 0.0866 0.0751
'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
N8 Fe1 N2 92.9(3) . . ?
N8 Fe1 N14 103.9(2) . . ?
N2 Fe1 N14 94.4(3) . . ?
N8 Fe1 N7 75.6(3) . . ?
N2 Fe1 N7 102.7(3) . . ?
N14 Fe1 N7 162.9(3) . . ?
N8 Fe1 N13 103.0(3) . . ?
N2 Fe1 N13 162.1(3) . . ?
N14 Fe1 N13 73.9(3) . . ?
N7 Fe1 N13 89.4(3) . . ?
N8 Fe1 N1 163.7(3) . . ?
N2 Fe1 N1 75.7(3) . . ?
N14 Fe1 N1 88.8(3) . . ?
N7 Fe1 N1 95.3(3) . . ?
N13 Fe1 N1 90.3(3) . . ?
N11 Fe2 N17 96.7(3) . . ?
N11 Fe2 N5 94.1(3) . . ?
N17 Fe2 N5 98.1(2) . . ?
N11 Fe2 N6 94.9(3) . . ?
N17 Fe2 N6 168.1(3) . . ?
N5 Fe2 N6 78.5(2) . . ?
N11 Fe2 N18 167.6(3) . . ?
N17 Fe2 N18 77.4(3) . . ?
N5 Fe2 N18 97.6(3) . . ?
N6 Fe2 N18 91.7(3) . . ?
N11 Fe2 N12 77.4(3) . . ?
N17 Fe2 N12 91.6(3) . . ?
N5 Fe2 N12 167.8(3) . . ?
N6 Fe2 N12 93.4(2) . . ?
N18 Fe2 N12 91.7(3) . . ?
C5 N1 C1 119.0(9) . . ?
C5 N1 Fe1 114.3(6) . . ?
C1 N1 Fe1 125.9(8) . . ?
N3 N2 C6 104.1(7) . . ?
N3 N2 Fe1 139.4(6) . . ?
C6 N2 Fe1 116.0(6) . . ?
C8 N3 N2 113.4(7) . . ?
C8 N3 H3B 123.3 . . ?
N2 N3 H3B 123.3 . . ?
C21 N4 N5 111.8(6) . . ?
C21 N4 H4B 124.1 . . ?
N5 N4 H4B 124.1 . . ?
C23 N5 N4 104.5(6) . . ?
C23 N5 Fe2 116.3(4) . . ?
N4 N5 Fe2 138.9(5) . . ?
C28 N6 C24 116.6(7) . . ?
C28 N6 Fe2 127.1(6) . . ?
C24 N6 Fe2 116.1(4) . . ?
C35 N7 C31 118.5(8) . . ?
C35 N7 Fe1 114.9(5) . . ?
C31 N7 Fe1 124.9(7) . . ?
C36 N8 N9 104.7(6) . . ?
C36 N8 Fe1 116.1(5) . . ?
N9 N8 Fe1 139.2(5) . . ?
C38 N9 N8 112.1(6) . . ?
C38 N9 H9A 123.9 . . ?
N8 N9 H9A 123.9 . . ?
C51 N10 N11 113.2(7) . . ?
C51 N10 H10B 123.4 . . ?
N11 N10 H10B 123.4 . . ?
C53 N11 N10 102.9(8) . . ?
C53 N11 Fe2 117.7(6) . . ?
N10 N11 Fe2 135.5(5) . . ?
C54 N12 C58 119.4(9) . . ?
C54 N12 Fe2 114.2(6) . . ?
C58 N12 Fe2 126.4(8) . . ?
C65 N13 C61 118.3(8) . . ?
C65 N13 Fe1 114.8(6) . . ?
C61 N13 Fe1 125.6(7) . . ?
C66 N14 N15 105.1(7) . . ?
C66 N14 Fe1 114.1(6) . . ?
N15 N14 Fe1 132.5(6) . . ?
N14 N15 C68 112.9(7) . . ?
N14 N15 H15A 123.6 . . ?
C68 N15 H15A 123.6 . . ?
N17 N16 C75 111.2(7) . . ?
N17 N16 H16B 124.4 . . ?
C75 N16 H16B 124.4 . . ?
C77 N17 N16 105.5(7) . . ?
C77 N17 Fe2 116.5(5) . . ?
N16 N17 Fe2 132.7(6) . . ?
C78 N18 C82 118.4(8) . . ?
C78 N18 Fe2 115.1(6) . . ?
C82 N18 Fe2 126.2(6) . . ?
N1 C1 C2 119.3(11) . . ?
N1 C1 H1A 120.3 . . ?
C2 C1 H1A 120.3 . . ?
C3 C2 C1 119.5(10) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C4 C3 C2 121.1(12) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 118.1(12) . . ?
C3 C4 H4A 120.9 . . ?
C5 C4 H4A 120.9 . . ?
N1 C5 C4 122.9(9) . . ?
N1 C5 C6 115.5(9) . . ?
C4 C5 C6 121.6(10) . . ?
N2 C6 C7 111.5(8) . . ?
N2 C6 C5 117.6(9) . . ?
C7 C6 C5 130.9(9) . . ?
C6 C7 C8 106.2(8) . . ?
C6 C7 H7A 126.9 . . ?
C8 C7 H7A 126.9 . . ?
N3 C8 C7 104.9(8) . . ?
N3 C8 C9 125.6(8) . . ?
C7 C8 C9 129.5(9) . . ?
C10 C9 C14 118.2(9) . . ?
C10 C9 C8 120.2(8) . . ?
C14 C9 C8 121.6(8) . . ?
C11 C10 C9 122.2(9) . . ?
C11 C10 H10A 118.9 . . ?
C9 C10 H10A 118.9 . . ?
C10 C11 C12 118.7(9) . . ?
C10 C11 H11A 120.7 . . ?
C12 C11 H11A 120.7 . . ?
C13 C12 C11 120.7(10) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C14 C13 C12 118.9(8) . . ?
C14 C13 C15 120.1(7) . . ?
C12 C13 C15 121.0(9) . . ?
C13 C14 C9 121.3(8) . . ?
C13 C14 H14A 119.4 . . ?
C9 C14 H14A 119.4 . . ?
C16 C15 C20 118.6(8) . . ?
C16 C15 C13 122.3(7) . . ?
C20 C15 C13 119.1(8) . . ?
C15 C16 C17 121.4(8) . . ?
C15 C16 H16A 119.3 . . ?
C17 C16 H16A 119.3 . . ?
C16 C17 C18 119.7(9) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C17 C18 C19 119.9(8) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
C20 C19 C18 119.2(7) . . ?
C20 C19 C21 121.3(8) . . ?
C18 C19 C21 119.4(7) . . ?
C19 C20 C15 121.1(8) . . ?
C19 C20 H20A 119.4 . . ?
C15 C20 H20A 119.4 . . ?
N4 C21 C22 107.3(7) . . ?
N4 C21 C19 123.1(7) . . ?
C22 C21 C19 129.6(8) . . ?
C21 C22 C23 104.9(7) . . ?
C21 C22 H22A 127.6 . . ?
C23 C22 H22A 127.6 . . ?
N5 C23 C22 111.6(6) . . ?
N5 C23 C24 115.9(7) . . ?
C22 C23 C24 132.6(7) . . ?
C25 C24 N6 123.0(7) . . ?
C25 C24 C23 124.4(7) . . ?
N6 C24 C23 112.6(6) . . ?
C24 C25 C26 119.3(8) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
C27 C26 C25 118.8(8) . . ?
C27 C26 H26A 120.6 . . ?
C25 C26 H26A 120.6 . . ?
C26 C27 C28 119.9(7) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
N6 C28 C27 122.3(8) . . ?
N6 C28 H28A 118.8 . . ?
C27 C28 H28A 118.8 . . ?
N7 C31 C32 122.1(10) . . ?
N7 C31 H31A 118.9 . . ?
C32 C31 H31A 118.9 . . ?
C31 C32 C33 119.9(9) . . ?
C31 C32 H32A 120.1 . . ?
C33 C32 H32A 120.1 . . ?
C32 C33 C34 119.1(10) . . ?
C32 C33 H33A 120.4 . . ?
C34 C33 H33A 120.4 . . ?
C35 C34 C33 117.6(10) . . ?
C35 C34 H34A 121.2 . . ?
C33 C34 H34A 121.2 . . ?
N7 C35 C34 122.8(8) . . ?
N7 C35 C36 115.2(7) . . ?
C34 C35 C36 122.0(8) . . ?
N8 C36 C37 111.8(7) . . ?
N8 C36 C35 116.9(7) . . ?
C37 C36 C35 131.3(8) . . ?
C38 C37 C36 104.0(8) . . ?
C38 C37 H37A 128.0 . . ?
C36 C37 H37A 128.0 . . ?
N9 C38 C37 107.4(7) . . ?
N9 C38 C39 122.5(7) . . ?
C37 C38 C39 130.1(8) . . ?
C44 C39 C40 119.9(8) . . ?
C44 C39 C38 119.7(8) . . ?
C40 C39 C38 120.4(8) . . ?
C41 C40 C39 119.2(9) . . ?
C41 C40 H40A 120.4 . . ?
C39 C40 H40A 120.4 . . ?
C40 C41 C42 121.4(10) . . ?
C40 C41 H41A 119.3 . . ?
C42 C41 H41A 119.3 . . ?
C41 C42 C43 120.2(9) . . ?
C41 C42 H42A 119.9 . . ?
C43 C42 H42A 119.9 . . ?
C42 C43 C44 118.6(8) . . ?
C42 C43 C45 124.1(8) . . ?
C44 C43 C45 117.3(8) . . ?
C39 C44 C43 120.7(8) . . ?
C39 C44 H44A 119.7 . . ?
C43 C44 H44A 119.7 . . ?
C50 C45 C46 118.6(9) . . ?
C50 C45 C43 119.9(8) . . ?
C46 C45 C43 121.4(9) . . ?
C45 C46 C47 120.3(10) . . ?
C45 C46 H46A 119.8 . . ?
C47 C46 H46A 119.8 . . ?
C48 C47 C46 119.7(9) . . ?
C48 C47 H47A 120.1 . . ?
C46 C47 H47A 120.1 . . ?
C47 C48 C49 122.0(9) . . ?
C47 C48 H48A 119.0 . . ?
C49 C48 H48A 119.0 . . ?
C50 C49 C48 116.9(9) . . ?
C50 C49 C51 121.3(7) . . ?
C48 C49 C51 121.4(8) . . ?
C45 C50 C49 122.2(8) . . ?
C45 C50 H50A 118.9 . . ?
C49 C50 H50A 118.9 . . ?
N10 C51 C52 105.3(9) . . ?
N10 C51 C49 122.3(8) . . ?
C52 C51 C49 132.0(9) . . ?
C53 C52 C51 105.8(8) . . ?
C53 C52 H52A 127.1 . . ?
C51 C52 H52A 127.1 . . ?
N11 C53 C52 112.8(8) . . ?
N11 C53 C54 113.6(9) . . ?
C52 C53 C54 133.6(9) . . ?
N12 C54 C55 121.2(9) . . ?
N12 C54 C53 114.7(8) . . ?
C55 C54 C53 124.1(11) . . ?
C56 C55 C54 118.0(12) . . ?
C56 C55 H55A 121.0 . . ?
C54 C55 H55A 121.0 . . ?
C55 C56 C57 122.0(11) . . ?
C55 C56 H56A 119.0 . . ?
C57 C56 H56A 119.0 . . ?
C56 C57 C58 117.4(11) . . ?
C56 C57 H57A 121.3 . . ?
C58 C57 H57A 121.3 . . ?
N12 C58 C57 121.9(12) . . ?
N12 C58 H58A 119.1 . . ?
C57 C58 H58A 119.1 . . ?
N13 C61 C62 120.9(10) . . ?
N13 C61 H61A 119.6 . . ?
C62 C61 H61A 119.6 . . ?
C63 C62 C61 119.7(10) . . ?
C63 C62 H62A 120.1 . . ?
C61 C62 H62A 120.1 . . ?
C62 C63 C64 119.8(10) . . ?
C62 C63 H63A 120.1 . . ?
C64 C63 H63A 120.1 . . ?
C65 C64 C63 117.2(10) . . ?
C65 C64 H64A 121.4 . . ?
C63 C64 H64A 121.4 . . ?
N13 C65 C64 124.0(9) . . ?
N13 C65 C66 113.5(9) . . ?
C64 C65 C66 122.4(9) . . ?
N14 C66 C67 110.7(8) . . ?
N14 C66 C65 117.3(9) . . ?
C67 C66 C65 131.8(9) . . ?
C68 C67 C66 106.0(9) . . ?
C68 C67 H67A 127.0 . . ?
C66 C67 H67A 127.0 . . ?
N15 C68 C67 105.3(9) . . ?
N15 C68 C69 120.8(9) . . ?
C67 C68 C69 133.8(9) . . ?
C74 C69 C70 119.8(10) . . ?
C74 C69 C68 121.0(8) . . ?
C70 C69 C68 119.2(9) . . ?
C69 C70 C71 118.2(10) . . ?
C69 C70 H70A 120.9 . . ?
C71 C70 H70A 120.9 . . ?
C72 C71 C70 119.8(10) . . ?
C72 C71 H71A 120.1 . . ?
C70 C71 H71A 120.1 . . ?
C73 C72 C71 120.3(10) . . ?
C73 C72 H72A 119.8 . . ?
C71 C72 H72A 119.8 . . ?
C72 C73 C74 119.5(8) . . ?
C72 C73 C75 119.0(8) . . ?
C74 C73 C75 121.5(8) . . ?
C69 C74 C73 122.4(8) . . ?
C69 C74 H74A 118.8 . . ?
C73 C74 H74A 118.8 . . ?
C76 C75 N16 107.0(7) . . ?
C76 C75 C73 133.5(8) . . ?
N16 C75 C73 119.4(8) . . ?
C75 C76 C77 106.3(8) . . ?
C75 C76 H76A 126.8 . . ?
C77 C76 H76A 126.8 . . ?
N17 C77 C76 109.9(8) . . ?
N17 C77 C78 114.1(7) . . ?
C76 C77 C78 135.8(8) . . ?
N18 C78 C79 122.7(8) . . ?
N18 C78 C77 113.7(8) . . ?
C79 C78 C77 123.6(8) . . ?
C78 C79 C80 118.1(8) . . ?
C78 C79 H79A 120.9 . . ?
C80 C79 H79A 120.9 . . ?
C81 C80 C79 119.0(9) . . ?
C81 C80 H80A 120.5 . . ?
C79 C80 H80A 120.5 . . ?
C80 C81 C82 120.6(9) . . ?
C80 C81 H81A 119.7 . . ?
C82 C81 H81A 119.7 . . ?
N18 C82 C81 121.2(8) . . ?
N18 C82 H82A 119.4 . . ?
C81 C82 H82A 119.4 . . ?
F4 Si1 F2 91.6(2) . . ?
F4 Si1 F6 89.4(2) . . ?
F2 Si1 F6 178.8(3) . . ?
F4 Si1 F1 93.1(2) . . ?
F2 Si1 F1 89.6(2) . . ?
F6 Si1 F1 89.8(2) . . ?
F4 Si1 F5 89.5(2) . . ?
F2 Si1 F5 91.0(2) . . ?
F6 Si1 F5 89.5(2) . . ?
F1 Si1 F5 177.3(3) . . ?
F4 Si1 F3 177.1(3) . . ?
F2 Si1 F3 89.0(2) . . ?
F6 Si1 F3 90.0(2) . . ?
F1 Si1 F3 89.8(2) . . ?
F5 Si1 F3 87.7(2) . . ?
F7B B1 F9B 117.5(8) . . ?
F7 B1 F10 124.5(7) . . ?
F7 B1 F8 119.0(7) . . ?
F10 B1 F8 102.4(6) . . ?
F7 B1 F9 104.4(5) . . ?
F10 B1 F9 99.5(6) . . ?
F8 B1 F9 103.4(5) . . ?
F7B B1 F8B 116.2(8) . . ?
F9B B1 F8B 108.7(7) . . ?
F7B B1 F10B 110.0(8) . . ?
F9B B1 F10B 106.0(7) . . ?
F8B B1 F10B 95.9(5) . . ?
F12 B2 F11 112.2(8) . . ?
F12 B2 F14 109.7(9) . . ?
F11 B2 F14 112.6(9) . . ?
F12 B2 F13 111.7(10) . . ?
F11 B2 F13 109.3(9) . . ?
F14 B2 F13 100.8(8) . . ?
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 N8 2.133(7) . ?
Fe1 N2 2.143(8) . ?
Fe1 N14 2.151(7) . ?
Fe1 N7 2.180(7) . ?
Fe1 N13 2.203(8) . ?
Fe1 N1 2.224(7) . ?
Fe2 N11 1.988(9) . ?
Fe2 N17 2.002(6) . ?
Fe2 N5 2.023(6) . ?
Fe2 N6 2.048(6) . ?
Fe2 N18 2.071(7) . ?
Fe2 N12 2.104(7) . ?
N1 C5 1.351(11) . ?
N1 C1 1.370(11) . ?
N2 N3 1.352(9) . ?
N2 C6 1.352(10) . ?
N3 C8 1.351(11) . ?
N3 H3B 0.8800 . ?
N4 C21 1.324(10) . ?
N4 N5 1.370(8) . ?
N4 H4B 0.8800 . ?
N5 C23 1.329(9) . ?
N6 C28 1.354(9) . ?
N6 C24 1.359(10) . ?
N7 C35 1.325(10) . ?
N7 C31 1.344(9) . ?
N8 C36 1.325(10) . ?
N8 N9 1.369(8) . ?
N9 C38 1.323(10) . ?
N9 H9A 0.8800 . ?
N10 C51 1.366(11) . ?
N10 N11 1.374(9) . ?
N10 H10B 0.8800 . ?
N11 C53 1.353(10) . ?
N12 C54 1.347(11) . ?
N12 C58 1.365(11) . ?
N13 C65 1.354(11) . ?
N13 C61 1.357(11) . ?
N14 C66 1.330(11) . ?
N14 N15 1.344(9) . ?
N15 C68 1.355(11) . ?
N15 H15A 0.8800 . ?
N16 N17 1.342(8) . ?
N16 C75 1.358(10) . ?
N16 H16B 0.8800 . ?
N17 C77 1.338(10) . ?
N18 C78 1.339(10) . ?
N18 C82 1.357(10) . ?
C1 C2 1.413(14) . ?
C1 H1A 0.9500 . ?
C2 C3 1.387(16) . ?
C2 H2A 0.9500 . ?
C3 C4 1.339(15) . ?
C3 H3A 0.9500 . ?
C4 C5 1.402(13) . ?
C4 H4A 0.9500 . ?
C5 C6 1.460(12) . ?
C6 C7 1.371(12) . ?
C7 C8 1.402(12) . ?
C7 H7A 0.9500 . ?
C8 C9 1.440(12) . ?
C9 C10 1.373(12) . ?
C9 C14 1.400(11) . ?
C10 C11 1.363(13) . ?
C10 H10A 0.9500 . ?
C11 C12 1.393(13) . ?
C11 H11A 0.9500 . ?
C12 C13 1.391(12) . ?
C12 H12A 0.9500 . ?
C13 C14 1.367(11) . ?
C13 C15 1.483(11) . ?
C14 H14A 0.9500 . ?
C15 C16 1.364(12) . ?
C15 C20 1.401(10) . ?
C16 C17 1.382(12) . ?
C16 H16A 0.9500 . ?
C17 C18 1.388(11) . ?
C17 H17A 0.9500 . ?
C18 C19 1.389(11) . ?
C18 H18A 0.9500 . ?
C19 C20 1.380(10) . ?
C19 C21 1.487(10) . ?
C20 H20A 0.9500 . ?
C21 C22 1.385(9) . ?
C22 C23 1.385(10) . ?
C22 H22A 0.9500 . ?
C23 C24 1.472(9) . ?
C24 C25 1.356(10) . ?
C25 C26 1.377(10) . ?
C25 H25A 0.9500 . ?
C26 C27 1.356(12) . ?
C26 H26A 0.9500 . ?
C27 C28 1.372(11) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C31 C32 1.347(13) . ?
C31 H31A 0.9500 . ?
C32 C33 1.371(14) . ?
C32 H32A 0.9500 . ?
C33 C34 1.384(12) . ?
C33 H33A 0.9500 . ?
C34 C35 1.384(12) . ?
C34 H34A 0.9500 . ?
C35 C36 1.475(10) . ?
C36 C37 1.400(11) . ?
C37 C38 1.397(10) . ?
C37 H37A 0.9500 . ?
C38 C39 1.471(11) . ?
C39 C44 1.391(11) . ?
C39 C40 1.393(12) . ?
C40 C41 1.380(12) . ?
C40 H40A 0.9500 . ?
C41 C42 1.385(13) . ?
C41 H41A 0.9500 . ?
C42 C43 1.389(13) . ?
C42 H42A 0.9500 . ?
C43 C44 1.407(11) . ?
C43 C45 1.499(12) . ?
C44 H44A 0.9500 . ?
C45 C50 1.357(11) . ?
C45 C46 1.398(12) . ?
C46 C47 1.402(14) . ?
C46 H46A 0.9500 . ?
C47 C48 1.332(13) . ?
C47 H47A 0.9500 . ?
C48 C49 1.413(12) . ?
C48 H48A 0.9500 . ?
C49 C50 1.406(11) . ?
C49 C51 1.456(12) . ?
C50 H50A 0.9500 . ?
C51 C52 1.395(11) . ?
C52 C53 1.380(12) . ?
C52 H52A 0.9500 . ?
C53 C54 1.444(12) . ?
C54 C55 1.401(12) . ?
C55 C56 1.372(15) . ?
C55 H55A 0.9500 . ?
C56 C57 1.376(16) . ?
C56 H56A 0.9500 . ?
C57 C58 1.389(14) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C61 C62 1.392(13) . ?
C61 H61A 0.9500 . ?
C62 C63 1.390(14) . ?
C62 H62A 0.9500 . ?
C63 C64 1.392(13) . ?
C63 H63A 0.9500 . ?
C64 C65 1.382(12) . ?
C64 H64A 0.9500 . ?
C65 C66 1.463(12) . ?
C66 C67 1.396(13) . ?
C67 C68 1.382(13) . ?
C67 H67A 0.9500 . ?
C68 C69 1.455(13) . ?
C69 C74 1.369(12) . ?
C69 C70 1.404(13) . ?
C70 C71 1.442(15) . ?
C70 H70A 0.9500 . ?
C71 C72 1.395(13) . ?
C71 H71A 0.9500 . ?
C72 C73 1.378(12) . ?
C72 H72A 0.9500 . ?
C73 C74 1.386(12) . ?
C73 C75 1.488(12) . ?
C74 H74A 0.9500 . ?
C75 C76 1.345(11) . ?
C76 C77 1.394(10) . ?
C76 H76A 0.9500 . ?
C77 C78 1.460(11) . ?
C78 C79 1.385(12) . ?
C79 C80 1.390(12) . ?
C79 H79A 0.9500 . ?
C80 C81 1.360(12) . ?
C80 H80A 0.9500 . ?
C81 C82 1.371(12) . ?
C81 H81A 0.9500 . ?
C82 H82A 0.9500 . ?
Si1 F4 1.671(4) . ?
Si1 F2 1.678(4) . ?
Si1 F6 1.687(4) . ?
Si1 F1 1.694(5) . ?
Si1 F5 1.700(5) . ?
Si1 F3 1.706(4) . ?
B1 F7 1.384(8) . ?
B1 F7B 1.464(9) . ?
B1 F9B 1.512(10) . ?
B1 F10 1.514(8) . ?
B1 F8 1.530(8) . ?
B1 F9 1.573(7) . ?
B1 F8B 1.621(8) . ?
B1 F10B 1.679(10) . ?
B2 F12 1.306(10) . ?
B2 F11 1.363(10) . ?
B2 F14 1.373(11) . ?
B2 F13 1.378(11) . ?
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 F4 0.88 2.44 3.144(7) 137.3 . yes
N4 H4B F1 0.88 1.92 2.736(7) 152.6 . yes
N9 H9A F5 0.88 1.84 2.720(7) 173.1 . yes
N10 H10B F2 0.88 2.00 2.787(7) 147.6 . yes
N15 H15A F6 0.88 1.81 2.621(8) 152.5 . yes
N16 H16B F3 0.88 1.90 2.722(8) 155.0 . yes
