#------------------------------------------------------------------------------
#$Date: 2022-10-07 03:42:38 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278401 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/07/7130701.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_7130701
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, F6 Si, 2(B F4), 4(C3 H7 N O), C H4 O'
_chemical_formula_sum            'C95 H96 B2 F14 Fe2 N22 O5 Si'
_chemical_formula_weight         2053.34
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-07-29 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.215(4)
_cell_length_b                   30.215(4)
_cell_length_c                   21.126(4)
_cell_measurement_reflns_used    62660
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.24
_cell_measurement_theta_min      0.98
_cell_volume                     19287(5)
_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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0523
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            204178
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.776
_diffrn_reflns_theta_max         24.776
_diffrn_reflns_theta_min         0.978
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             8445
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Flack x determined using 5786 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.064(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1165
_refine_ls_number_reflns         15347
_refine_ls_number_restraints     377
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0799
_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)+(0.1956P)²+2.3423P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2312
_refine_ls_wR_factor_ref         0.2422
_reflns_Friedel_coverage         0.814
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                13967
_reflns_number_total             15347
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04559a2.cif
_cod_data_source_block           nc33c
_cod_depositor_comments
'Adding full bibliography for 7130696--7130701.cif.'
_cod_original_cell_volume        19287(6)
_cod_database_code               7130701
_shelx_shelxl_version_number     2017/1
_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   0.967
_shelx_estimated_absorpt_t_max   0.975
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -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 0.57259(4) 0.75936(4) 0.69897(6) 0.1011(3) Uani 1 1 d . . . . .
Fe2 Fe 0.74253(4) 1.00982(3) 0.47564(5) 0.0959(3) Uani 1 1 d . . . . .
N1 N 0.5235(2) 0.7057(2) 0.6783(4) 0.1102(19) Uani 1 1 d . . . . .
N2 N 0.5901(2) 0.7347(2) 0.6066(3) 0.0960(15) Uani 1 1 d . . . . .
N3 N 0.6196(2) 0.74312(18) 0.5601(3) 0.0906(14) Uani 1 1 d . . . . .
H3A H 0.638228 0.765468 0.560826 0.109 Uiso 1 1 calc R U . . .
N4 N 0.7607(2) 0.90321(17) 0.4571(3) 0.0960(15) Uani 1 1 d . . . . .
H4B H 0.733329 0.893920 0.452026 0.115 Uiso 1 1 calc R U . . .
N5 N 0.7718(2) 0.94386(19) 0.4779(3) 0.0997(16) Uani 1 1 d . . . . .
N6 N 0.8096(2) 1.01921(18) 0.5130(3) 0.0945(15) Uani 1 1 d . . . . .
N7 N 0.5289(3) 0.7800(3) 0.7794(4) 0.122(2) Uani 1 1 d . . . . .
N8 N 0.5362(2) 0.8164(2) 0.6635(4) 0.1091(19) Uani 1 1 d . . . . .
N9 N 0.5319(2) 0.8388(2) 0.6090(4) 0.1047(18) Uani 1 1 d . . . . .
H9A H 0.551037 0.837467 0.577648 0.126 Uiso 1 1 calc R U . . .
N10 N 0.6539(3) 0.9663(2) 0.4133(4) 0.112(2) Uani 1 1 d . . . . .
H10B H 0.643042 0.953446 0.447310 0.135 Uiso 1 1 calc R U . . .
N11 N 0.6920(3) 0.9901(2) 0.4121(4) 0.111(2) Uani 1 1 d . . . . .
N12 N 0.7675(3) 1.0298(2) 0.3819(3) 0.114(2) Uani 1 1 d . . . . .
N13 N 0.6099(2) 0.7121(2) 0.7623(3) 0.0985(15) Uani 1 1 d . . . . .
N14 N 0.63270(19) 0.79310(19) 0.7248(3) 0.0911(13) Uani 1 1 d . . . . .
N15 N 0.6473(2) 0.83534(19) 0.7178(3) 0.0926(14) Uani 1 1 d . . . . .
H15A H 0.638083 0.853864 0.688521 0.111 Uiso 1 1 calc R U . . .
N16 N 0.7133(2) 0.9748(2) 0.6082(3) 0.0949(15) Uani 1 1 d . . . . .
H16B H 0.715725 0.946464 0.599412 0.114 Uiso 1 1 calc R U . . .
N17 N 0.7115(2) 1.00599(18) 0.5646(3) 0.0944(15) Uani 1 1 d . . . . .
N18 N 0.7210(2) 1.0798(2) 0.5002(4) 0.1091(19) Uani 1 1 d . . . . .
C1 C 0.4891(3) 0.6907(4) 0.7164(6) 0.124(3) Uani 1 1 d . . . . .
H1A H 0.482802 0.707543 0.753227 0.148 Uiso 1 1 calc R U . . .
C2 C 0.4651(4) 0.6562(4) 0.7068(6) 0.127(3) Uani 1 1 d . . . . .
H2A H 0.441643 0.648722 0.734774 0.153 Uiso 1 1 calc R U . . .
C3 C 0.4749(3) 0.6292(4) 0.6519(8) 0.141(4) Uani 1 1 d . . . . .
C4 C 0.5096(3) 0.6440(3) 0.6129(6) 0.127(3) Uani 1 1 d . . . . .
H4A H 0.516867 0.628231 0.575491 0.152 Uiso 1 1 calc R U . . .
C5 C 0.5326(2) 0.6808(3) 0.6287(5) 0.104(2) Uani 1 1 d . . . . .
C6 C 0.5686(3) 0.6982(3) 0.5872(4) 0.105(2) Uani 1 1 d . . . . .
C7 C 0.5851(3) 0.6841(2) 0.5299(4) 0.099(2) Uani 1 1 d . . . . .
H7A H 0.575951 0.658731 0.506837 0.119 Uiso 1 1 calc R U . . .
C8 C 0.6172(3) 0.7135(2) 0.5126(4) 0.0944(19) Uani 1 1 d . . . . .
C9 C 0.6458(3) 0.7148(2) 0.4571(4) 0.0941(18) Uani 1 1 d . . . . .
C10 C 0.6368(3) 0.6849(2) 0.4065(4) 0.102(2) Uani 1 1 d . . . . .
H10A H 0.611491 0.666295 0.408213 0.122 Uiso 1 1 calc R U . . .
C11 C 0.6638(3) 0.6830(3) 0.3570(4) 0.107(2) Uani 1 1 d . . . . .
H11A H 0.657149 0.662812 0.323915 0.128 Uiso 1 1 calc R U . . .
C12 C 0.7022(3) 0.7097(2) 0.3513(4) 0.0975(19) Uani 1 1 d . . . . .
H12A H 0.720610 0.707827 0.315020 0.117 Uiso 1 1 calc R U . . .
C13 C 0.7120(3) 0.7387(2) 0.4005(3) 0.0934(17) Uani 1 1 d . . . . .
C14 C 0.6842(3) 0.7411(2) 0.4529(3) 0.0923(17) Uani 1 1 d . . . . .
H14A H 0.691264 0.760709 0.486540 0.111 Uiso 1 1 calc R U . . .
C15 C 0.7547(3) 0.7657(2) 0.3973(3) 0.0976(19) Uani 1 1 d . . . . .
C16 C 0.7918(3) 0.7478(2) 0.3699(4) 0.101(2) Uani 1 1 d . . . . .
H16A H 0.790607 0.719152 0.351552 0.121 Uiso 1 1 calc R U . . .
C17 C 0.8305(4) 0.7714(2) 0.3690(4) 0.111(2) Uani 1 1 d . . . . .
H17A H 0.856449 0.758339 0.351874 0.134 Uiso 1 1 calc R U . . .
C18 C 0.8324(3) 0.8154(2) 0.3935(4) 0.107(2) Uani 1 1 d . . . . .
H18A H 0.858890 0.832234 0.391522 0.129 Uiso 1 1 calc R U . . .
C19 C 0.7942(3) 0.8326(2) 0.4203(4) 0.100(2) Uani 1 1 d . . . . .
C20 C 0.7559(3) 0.8081(2) 0.4232(3) 0.099(2) Uani 1 1 d . . . . .
H20A H 0.730305 0.820036 0.442809 0.119 Uiso 1 1 calc R U . . .
C21 C 0.7971(3) 0.8785(2) 0.4449(4) 0.0986(19) Uani 1 1 d . . . . .
C22 C 0.8328(3) 0.9046(2) 0.4571(4) 0.1004(19) Uani 1 1 d . . . . .
H22A H 0.863079 0.896950 0.452115 0.120 Uiso 1 1 calc R U . . .
C23 C 0.8160(3) 0.9448(3) 0.4784(4) 0.1015(19) Uani 1 1 d . . . . .
C24 C 0.8377(3) 0.9852(2) 0.5000(4) 0.103(2) Uani 1 1 d . . . . .
C25 C 0.8818(3) 0.9880(3) 0.5093(6) 0.123(3) Uani 1 1 d . . . . .
H25A H 0.900392 0.963592 0.499307 0.147 Uiso 1 1 calc R U . . .
C26 C 0.9005(3) 1.0278(3) 0.5341(6) 0.127(3) Uani 1 1 d . . . . .
C27 C 0.8711(3) 1.0613(3) 0.5495(4) 0.107(2) Uani 1 1 d . . . . .
H27A H 0.881713 1.087515 0.569066 0.128 Uiso 1 1 calc R U . . .
C28 C 0.8266(3) 1.0569(2) 0.5368(4) 0.1004(19) Uani 1 1 d . . . . .
H28A H 0.807387 1.081093 0.544957 0.120 Uiso 1 1 calc R U . . .
C29 C 0.4491(5) 0.5889(6) 0.6368(11) 0.188(7) Uani 1 1 d . . . . .
H29A H 0.426561 0.584217 0.669463 0.282 Uiso 1 1 calc R U . . .
H29B H 0.434686 0.592528 0.595558 0.282 Uiso 1 1 calc R U . . .
H29C H 0.468990 0.563314 0.635374 0.282 Uiso 1 1 calc R U . . .
C30 C 0.9495(4) 1.0343(4) 0.5414(9) 0.161(5) Uani 1 1 d . . . . .
H30A H 0.965025 1.007305 0.528308 0.241 Uiso 1 1 calc R U . . .
H30B H 0.959151 1.059099 0.514877 0.241 Uiso 1 1 calc R U . . .
H30C H 0.956401 1.040697 0.585801 0.241 Uiso 1 1 calc R U . . .
C31 C 0.5267(4) 0.7590(5) 0.8358(5) 0.141(4) Uani 1 1 d . . . . .
H31A H 0.549423 0.738630 0.846478 0.169 Uiso 1 1 calc R U . . .
C32 C 0.4929(5) 0.7659(5) 0.8787(7) 0.157(4) Uani 1 1 d . . . . .
H32A H 0.493554 0.752126 0.919088 0.188 Uiso 1 1 calc R U . . .
C33 C 0.4576(6) 0.7936(7) 0.8616(9) 0.184(6) Uani 1 1 d . . . . .
C34 C 0.4622(5) 0.8159(6) 0.8047(10) 0.178(6) Uani 1 1 d . . . . .
H34A H 0.441108 0.837870 0.793738 0.213 Uiso 1 1 calc R U . . .
C35 C 0.4969(3) 0.8070(4) 0.7626(6) 0.130(3) Uani 1 1 d . . . . .
C36 C 0.5014(3) 0.8277(3) 0.6986(5) 0.113(2) Uani 1 1 d . . . . .
C37 C 0.4741(4) 0.8577(3) 0.6651(8) 0.141(4) Uani 1 1 d . . . . .
H37A H 0.447243 0.870742 0.679252 0.169 Uiso 1 1 calc R U . . .
C38 C 0.4946(3) 0.8639(3) 0.6079(6) 0.115(3) Uani 1 1 d . . . . .
C39 C 0.4800(4) 0.8880(3) 0.5512(7) 0.136(2) Uani 1 1 d . U . . .
C40 C 0.4359(4) 0.9035(3) 0.5499(8) 0.150(3) Uani 1 1 d . U . . .
H40A H 0.418277 0.900752 0.586913 0.180 Uiso 1 1 calc R U . . .
C41 C 0.4181(5) 0.9218(3) 0.4984(10) 0.169(3) Uani 1 1 d . U . . .
H41A H 0.387945 0.930681 0.497970 0.203 Uiso 1 1 calc R U . . .
C42 C 0.4441(5) 0.9275(3) 0.4467(9) 0.164(3) Uani 1 1 d . U . . .
H42A H 0.431913 0.941590 0.410478 0.196 Uiso 1 1 calc R U . . .
C43 C 0.4909(4) 0.9125(3) 0.4444(8) 0.152(2) Uani 1 1 d . U . . .
C44 C 0.5067(4) 0.8940(3) 0.5020(7) 0.136(2) Uani 1 1 d . U . . .
H44A H 0.536950 0.885761 0.505317 0.164 Uiso 1 1 calc R U . . .
C45 C 0.5210(5) 0.9171(3) 0.3876(8) 0.154(2) Uani 1 1 d . U . . .
C46 C 0.5101(5) 0.9036(3) 0.3269(8) 0.165(3) Uani 1 1 d . U . . .
H46A H 0.482824 0.888678 0.320134 0.198 Uiso 1 1 calc R U . . .
C47 C 0.5352(6) 0.9104(5) 0.2808(9) 0.175(3) Uani 1 1 d . U . . .
H47A H 0.524484 0.903150 0.239780 0.210 Uiso 1 1 calc R U . . .
C48 C 0.5788(5) 0.9284(4) 0.2857(7) 0.160(3) Uani 1 1 d . U . . .
H48A H 0.597891 0.930996 0.250171 0.193 Uiso 1 1 calc R U . . .
C49 C 0.5917(5) 0.9421(3) 0.3474(7) 0.145(3) Uani 1 1 d . U . . .
C50 C 0.5637(4) 0.9365(3) 0.3970(7) 0.143(3) Uani 1 1 d . U . . .
H50A H 0.572524 0.945401 0.438184 0.171 Uiso 1 1 calc R U . . .
C51 C 0.6349(5) 0.9649(3) 0.3558(6) 0.146(5) Uani 1 1 d . . . . .
C52 C 0.6608(5) 0.9897(3) 0.3152(6) 0.142(4) Uani 1 1 d . . . . .
H52A H 0.655676 0.995177 0.271499 0.171 Uiso 1 1 calc R U . . .
C53 C 0.6952(4) 1.0045(3) 0.3507(5) 0.124(3) Uani 1 1 d . . . . .
C54 C 0.7362(5) 1.0292(3) 0.3375(5) 0.128(3) Uani 1 1 d . . . . .
C55 C 0.7434(6) 1.0502(4) 0.2791(5) 0.150(4) Uani 1 1 d . . . . .
H55A H 0.721564 1.048799 0.246830 0.180 Uiso 1 1 calc R U . . .
C56 C 0.7818(7) 1.0727(4) 0.2690(6) 0.164(6) Uani 1 1 d . . . . .
C57 C 0.8142(5) 1.0699(4) 0.3119(5) 0.150(5) Uani 1 1 d . . . . .
H57A H 0.842460 1.082281 0.302931 0.180 Uiso 1 1 calc R U . . .
C58 C 0.8068(5) 1.0491(3) 0.3693(5) 0.131(3) Uani 1 1 d . . . . .
H58A H 0.829693 1.048424 0.400176 0.157 Uiso 1 1 calc R U . . .
C59 C 0.4175(8) 0.8073(10) 0.9042(12) 0.257(13) Uani 1 1 d . U . . .
H59A H 0.417613 0.789487 0.942939 0.386 Uiso 1 1 calc R U . . .
H59B H 0.419941 0.838704 0.915147 0.386 Uiso 1 1 calc R U . . .
H59C H 0.389844 0.802217 0.881056 0.386 Uiso 1 1 calc R U . . .
C60 C 0.7855(9) 1.1008(5) 0.2054(6) 0.211(10) Uani 1 1 d . U . . .
H60A H 0.757885 1.097988 0.181291 0.317 Uiso 1 1 calc R U . . .
H60B H 0.790602 1.131954 0.215770 0.317 Uiso 1 1 calc R U . . .
H60C H 0.810175 1.089612 0.179891 0.317 Uiso 1 1 calc R U . . .
C61 C 0.5999(3) 0.6697(3) 0.7769(4) 0.113(2) Uani 1 1 d . . . . .
H61A H 0.574410 0.656859 0.757944 0.136 Uiso 1 1 calc R U . . .
C62 C 0.6242(3) 0.6443(3) 0.8169(4) 0.114(2) Uani 1 1 d . . . . .
H62A H 0.615261 0.615084 0.827375 0.137 Uiso 1 1 calc R U . . .
C63 C 0.6628(4) 0.6626(4) 0.8424(5) 0.125(3) Uani 1 1 d . . . . .
H63A H 0.681352 0.644997 0.868548 0.150 Uiso 1 1 calc R U . . .
C64 C 0.6744(3) 0.7068(3) 0.8295(4) 0.109(2) Uani 1 1 d . . . . .
H64A H 0.699906 0.720235 0.847340 0.131 Uiso 1 1 calc R U . . .
C65 C 0.6459(3) 0.7298(3) 0.7885(3) 0.100(2) Uani 1 1 d . . . . .
C66 C 0.6550(3) 0.7757(3) 0.7722(3) 0.0950(17) Uani 1 1 d . . . . .
C67 C 0.6849(2) 0.8062(3) 0.7971(4) 0.0996(19) Uani 1 1 d . . . . .
H67A H 0.705510 0.801560 0.830463 0.120 Uiso 1 1 calc R U . . .
C68 C 0.6782(2) 0.8449(3) 0.7628(3) 0.0935(17) Uani 1 1 d . . . . .
C69 C 0.6991(2) 0.8892(3) 0.7660(4) 0.102(2) Uani 1 1 d . . . . .
C70 C 0.7210(3) 0.9010(3) 0.8218(4) 0.110(2) Uani 1 1 d . . . . .
H70A H 0.724421 0.880093 0.855036 0.132 Uiso 1 1 calc R U . . .
C71 C 0.7377(3) 0.9436(4) 0.8281(5) 0.118(3) Uani 1 1 d . . . . .
H71A H 0.751268 0.952443 0.866600 0.141 Uiso 1 1 calc R U . . .
C72 C 0.7346(3) 0.9734(3) 0.7775(5) 0.110(2) Uani 1 1 d . . . . .
H72A H 0.747096 1.002190 0.780869 0.133 Uiso 1 1 calc R U . . .
C73 C 0.7133(2) 0.9608(3) 0.7232(4) 0.0956(19) Uani 1 1 d . . . . .
C74 C 0.6952(2) 0.9188(2) 0.7177(4) 0.0946(18) Uani 1 1 d . . . . .
H74A H 0.680138 0.910649 0.680004 0.113 Uiso 1 1 calc R U . . .
C75 C 0.7113(2) 0.9910(3) 0.6678(4) 0.098(2) Uani 1 1 d . . . . .
C76 C 0.7082(2) 1.0367(2) 0.6624(4) 0.097(2) Uani 1 1 d . . . . .
H76A H 0.706382 1.057831 0.695618 0.117 Uiso 1 1 calc R U . . .
C77 C 0.7083(2) 1.0445(2) 0.5976(5) 0.100(2) Uani 1 1 d . . . . .
C78 C 0.7073(3) 1.0852(3) 0.5586(5) 0.106(2) Uani 1 1 d . . . . .
C79 C 0.6909(3) 1.1255(3) 0.5830(5) 0.114(3) Uani 1 1 d . . . . .
H79A H 0.681222 1.127745 0.625612 0.137 Uiso 1 1 calc R U . . .
C80 C 0.6894(3) 1.1602(3) 0.5442(7) 0.129(3) Uani 1 1 d . . . . .
H80A H 0.679119 1.188092 0.558788 0.155 Uiso 1 1 calc R U . . .
C81 C 0.7035(5) 1.1548(3) 0.4812(8) 0.149(5) Uani 1 1 d . . . . .
H81A H 0.701825 1.179093 0.452814 0.179 Uiso 1 1 calc R U . . .
C82 C 0.7192(4) 1.1158(3) 0.4606(6) 0.126(3) Uani 1 1 d . . . . .
H82A H 0.729118 1.113102 0.418084 0.151 Uiso 1 1 calc R U . . .
Si1 Si 0.64787(7) 0.86908(6) 0.53696(10) 0.0904(5) Uani 1 1 d . . . . .
F1 F 0.62523(13) 0.87546(12) 0.6099(2) 0.0948(10) Uani 1 1 d . . . . .
F2 F 0.67004(16) 0.86423(13) 0.46425(19) 0.1021(11) Uani 1 1 d . . . . .
F3 F 0.62740(16) 0.91862(12) 0.5171(2) 0.1059(12) Uani 1 1 d . . . . .
F4 F 0.69525(13) 0.89301(12) 0.56260(19) 0.0938(10) Uani 1 1 d . . . . .
F5 F 0.66817(14) 0.81928(11) 0.55871(19) 0.0933(10) Uani 1 1 d . . . . .
F6 F 0.60105(15) 0.84407(12) 0.5130(2) 0.1026(12) Uani 1 1 d . . . . .
B1 B 0.5532(4) 0.5532(4) 0.500000 0.179(5) Uani 1 2 d DS TU P . .
F7 F 0.5657(4) 0.5870(4) 0.4527(6) 0.222(4) Uani 1 1 d D U . . .
F8 F 0.5198(7) 0.5470(9) 0.5503(13) 0.222(7) Uani 0.5 1 d D U P A 1
F8B F 0.5094(6) 0.5760(8) 0.5000(16) 0.220(7) Uani 0.5 1 d D U P A 2
B2 B 0.2603(13) 0.8293(12) 0.8016(17) 0.346(14) Uiso 0.5 1 d D U P B 1
F9 F 0.2966(16) 0.8515(15) 0.834(2) 0.397(19) Uiso 0.5 1 d D U P B 1
F10 F 0.2636(14) 0.7817(11) 0.8125(18) 0.294(12) Uiso 0.5 1 d D U P B 1
F11 F 0.2634(19) 0.8378(16) 0.7330(18) 0.407(18) Uiso 0.5 1 d D U P B 1
F12 F 0.2180(14) 0.8453(16) 0.825(2) 0.42(2) Uiso 0.5 1 d D U P B 1
B3 B 0.2554(11) 0.7855(12) 0.7584(16) 0.329(12) Uiso 0.5 1 d D U P C 2
F13 F 0.2565(14) 0.8100(14) 0.8196(17) 0.330(14) Uiso 0.5 1 d D U P C 2
F14 F 0.2701(15) 0.7386(13) 0.768(2) 0.339(14) Uiso 0.5 1 d D U P C 2
F15 F 0.2866(15) 0.8077(17) 0.713(2) 0.40(2) Uiso 0.5 1 d D U P C 2
F16 F 0.2099(11) 0.7871(13) 0.7303(16) 0.286(12) Uiso 0.5 1 d D U P C 2
B4 B 0.9434(14) 1.0614(12) 0.1927(16) 0.39(2) Uiso 0.5 1 d D U P D -1
F17 F 0.9439(15) 1.0767(14) 0.1304(16) 0.315(17) Uiso 0.5 1 d D U P D -1
F18 F 0.936(2) 1.0158(15) 0.194(3) 0.43(3) Uiso 0.5 1 d D U P D -1
F19 F 0.9088(18) 1.0833(17) 0.225(2) 0.38(2) Uiso 0.5 1 d D U P D -1
F20 F 0.9838(17) 1.071(2) 0.222(2) 0.44(3) Uiso 0.5 1 d D U P D -1
O1S O 0.5125(12) 0.8678(13) 0.9242(13) 0.412(14) Uani 1 1 d D U . . .
C1S C 0.4970(17) 0.8935(15) 0.881(2) 0.392(14) Uani 1 1 d D U . . .
H1S H 0.484353 0.880636 0.844015 0.470 Uiso 1 1 calc R U . . .
N1S N 0.4984(14) 0.9424(13) 0.8863(17) 0.388(13) Uani 1 1 d D U . . .
C2S C 0.5162(14) 0.9654(16) 0.9435(19) 0.389(15) Uani 1 1 d D U . . .
H2S1 H 0.534336 0.944740 0.968146 0.584 Uiso 1 1 calc R U . . .
H2S2 H 0.534442 0.990612 0.930279 0.584 Uiso 1 1 calc R U . . .
H2S3 H 0.491608 0.976020 0.969646 0.584 Uiso 1 1 calc R U . . .
C3S C 0.4700(14) 0.9677(17) 0.842(2) 0.398(16) Uani 1 1 d D U . . .
H3S1 H 0.478849 0.998942 0.841935 0.597 Uiso 1 1 d R U . . .
H3S2 H 0.438889 0.965442 0.855165 0.597 Uiso 1 1 d R U . . .
H3S3 H 0.473599 0.955202 0.799865 0.597 Uiso 1 1 d R U . . .
O2S O 0.4245(11) 0.5572(13) 1.1276(14) 0.382(13) Uani 1 1 d D U . . .
C4S C 0.4015(12) 0.5805(13) 1.0891(17) 0.316(10) Uani 1 1 d D U . . .
H4S H 0.410023 0.610366 1.082402 0.379 Uiso 1 1 calc R U . . .
N2S N 0.3630(10) 0.5638(11) 1.0548(12) 0.304(9) Uani 1 1 d D U . . .
C5S C 0.3322(9) 0.5321(10) 1.0832(12) 0.251(9) Uani 1 1 d D U . . .
H5S1 H 0.308743 0.525051 1.052853 0.377 Uiso 1 1 calc R U . . .
H5S2 H 0.348244 0.504973 1.094351 0.377 Uiso 1 1 calc R U . . .
H5S3 H 0.319171 0.544994 1.121427 0.377 Uiso 1 1 calc R U . . .
C6S C 0.3630(14) 0.5510(16) 0.9866(14) 0.353(14) Uani 1 1 d D U . . .
H6S1 H 0.338010 0.531208 0.978330 0.529 Uiso 1 1 d R U . . .
H6S2 H 0.390800 0.535348 0.977990 0.529 Uiso 1 1 d R U . . .
H6S3 H 0.360910 0.577038 0.959150 0.529 Uiso 1 1 d 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'
B B 0.0017 0.0007
'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'
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 N2 100.7(2) . . ?
N14 Fe1 N8 97.9(2) . . ?
N2 Fe1 N8 94.9(3) . . ?
N14 Fe1 N7 100.0(3) . . ?
N2 Fe1 N7 158.1(3) . . ?
N8 Fe1 N7 75.1(3) . . ?
N14 Fe1 N1 161.9(3) . . ?
N2 Fe1 N1 74.7(3) . . ?
N8 Fe1 N1 99.9(3) . . ?
N7 Fe1 N1 87.6(3) . . ?
N14 Fe1 N13 74.2(2) . . ?
N2 Fe1 N13 101.3(2) . . ?
N8 Fe1 N13 163.0(3) . . ?
N7 Fe1 N13 91.2(3) . . ?
N1 Fe1 N13 89.4(3) . . ?
N17 Fe2 N11 103.2(3) . . ?
N17 Fe2 N5 96.4(2) . . ?
N11 Fe2 N5 92.9(2) . . ?
N17 Fe2 N6 95.6(2) . . ?
N11 Fe2 N6 158.5(3) . . ?
N5 Fe2 N6 74.6(2) . . ?
N17 Fe2 N12 166.0(3) . . ?
N11 Fe2 N12 75.8(3) . . ?
N5 Fe2 N12 97.6(3) . . ?
N6 Fe2 N12 88.4(3) . . ?
N17 Fe2 N18 73.7(3) . . ?
N11 Fe2 N18 101.5(3) . . ?
N5 Fe2 N18 164.0(3) . . ?
N6 Fe2 N18 93.6(2) . . ?
N12 Fe2 N18 92.7(3) . . ?
C5 N1 C1 115.4(8) . . ?
C5 N1 Fe1 115.5(6) . . ?
C1 N1 Fe1 128.1(7) . . ?
C6 N2 N3 104.5(7) . . ?
C6 N2 Fe1 116.2(6) . . ?
N3 N2 Fe1 139.1(4) . . ?
C8 N3 N2 112.5(6) . . ?
C8 N3 H3A 123.7 . . ?
N2 N3 H3A 123.7 . . ?
N5 N4 C21 111.2(7) . . ?
N5 N4 H4B 124.4 . . ?
C21 N4 H4B 124.4 . . ?
C23 N5 N4 105.7(6) . . ?
C23 N5 Fe2 112.7(5) . . ?
N4 N5 Fe2 136.4(5) . . ?
C28 N6 C24 118.4(7) . . ?
C28 N6 Fe2 126.6(5) . . ?
C24 N6 Fe2 114.0(5) . . ?
C35 N7 C31 119.5(10) . . ?
C35 N7 Fe1 113.7(8) . . ?
C31 N7 Fe1 124.6(8) . . ?
C36 N8 N9 105.7(7) . . ?
C36 N8 Fe1 114.3(7) . . ?
N9 N8 Fe1 138.1(6) . . ?
N8 N9 C38 112.1(9) . . ?
N8 N9 H9A 123.9 . . ?
C38 N9 H9A 123.9 . . ?
C51 N10 N11 111.2(10) . . ?
C51 N10 H10B 124.4 . . ?
N11 N10 H10B 124.4 . . ?
N10 N11 C53 104.3(7) . . ?
N10 N11 Fe2 138.5(6) . . ?
C53 N11 Fe2 117.3(7) . . ?
C54 N12 C58 119.5(9) . . ?
C54 N12 Fe2 112.7(7) . . ?
C58 N12 Fe2 126.6(6) . . ?
C65 N13 C61 117.9(7) . . ?
C65 N13 Fe1 113.6(5) . . ?
C61 N13 Fe1 128.5(6) . . ?
C66 N14 N15 107.0(6) . . ?
C66 N14 Fe1 115.7(5) . . ?
N15 N14 Fe1 133.7(4) . . ?
N14 N15 C68 110.3(6) . . ?
N14 N15 H15A 124.9 . . ?
C68 N15 H15A 124.9 . . ?
N17 N16 C75 113.0(6) . . ?
N17 N16 H16B 123.5 . . ?
C75 N16 H16B 123.5 . . ?
N16 N17 C77 104.9(7) . . ?
N16 N17 Fe2 130.1(4) . . ?
C77 N17 Fe2 116.2(6) . . ?
C78 N18 C82 117.6(8) . . ?
C78 N18 Fe2 114.8(6) . . ?
C82 N18 Fe2 127.5(7) . . ?
C2 C1 N1 126.5(12) . . ?
C2 C1 H1A 116.7 . . ?
N1 C1 H1A 116.7 . . ?
C1 C2 C3 117.8(11) . . ?
C1 C2 H2A 121.1 . . ?
C3 C2 H2A 121.1 . . ?
C4 C3 C2 116.2(10) . . ?
C4 C3 C29 121.9(15) . . ?
C2 C3 C29 121.9(13) . . ?
C5 C4 C3 120.1(12) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
N1 C5 C4 123.8(9) . . ?
N1 C5 C6 114.6(7) . . ?
C4 C5 C6 121.4(10) . . ?
N2 C6 C7 110.4(8) . . ?
N2 C6 C5 117.6(8) . . ?
C7 C6 C5 132.1(8) . . ?
C8 C7 C6 106.9(7) . . ?
C8 C7 H7A 126.5 . . ?
C6 C7 H7A 126.5 . . ?
N3 C8 C7 105.6(7) . . ?
N3 C8 C9 123.5(7) . . ?
C7 C8 C9 130.9(7) . . ?
C14 C9 C10 117.9(8) . . ?
C14 C9 C8 123.6(6) . . ?
C10 C9 C8 118.2(7) . . ?
C11 C10 C9 120.0(8) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 123.0(7) . . ?
C10 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C13 C12 C11 118.1(8) . . ?
C13 C12 H12A 121.0 . . ?
C11 C12 H12A 121.0 . . ?
C12 C13 C14 119.8(8) . . ?
C12 C13 C15 118.9(7) . . ?
C14 C13 C15 121.2(6) . . ?
C13 C14 C9 121.2(6) . . ?
C13 C14 H14A 119.4 . . ?
C9 C14 H14A 119.4 . . ?
C16 C15 C20 120.4(8) . . ?
C16 C15 C13 119.9(6) . . ?
C20 C15 C13 119.6(8) . . ?
C15 C16 C17 119.9(7) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C16 C17 C18 120.9(9) . . ?
C16 C17 H17A 119.5 . . ?
C18 C17 H17A 119.5 . . ?
C19 C18 C17 117.6(9) . . ?
C19 C18 H18A 121.2 . . ?
C17 C18 H18A 121.2 . . ?
C20 C19 C18 121.1(6) . . ?
C20 C19 C21 122.5(8) . . ?
C18 C19 C21 116.4(8) . . ?
C19 C20 C15 120.0(8) . . ?
C19 C20 H20A 120.0 . . ?
C15 C20 H20A 120.0 . . ?
N4 C21 C22 106.8(6) . . ?
N4 C21 C19 122.3(8) . . ?
C22 C21 C19 130.9(8) . . ?
C21 C22 C23 106.2(7) . . ?
C21 C22 H22A 126.9 . . ?
C23 C22 H22A 126.9 . . ?
N5 C23 C22 110.1(7) . . ?
N5 C23 C24 118.0(7) . . ?
C22 C23 C24 132.0(8) . . ?
C25 C24 N6 122.7(7) . . ?
C25 C24 C23 122.7(7) . . ?
N6 C24 C23 114.5(7) . . ?
C24 C25 C26 119.7(8) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C27 C26 C25 116.6(8) . . ?
C27 C26 C30 120.9(8) . . ?
C25 C26 C30 122.5(8) . . ?
C28 C27 C26 120.6(7) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
N6 C28 C27 121.8(7) . . ?
N6 C28 H28A 119.1 . . ?
C27 C28 H28A 119.1 . . ?
C3 C29 H29A 109.5 . . ?
C3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 C32 123.0(13) . . ?
N7 C31 H31A 118.5 . . ?
C32 C31 H31A 118.5 . . ?
C31 C32 C33 118.9(15) . . ?
C31 C32 H32A 120.5 . . ?
C33 C32 H32A 120.5 . . ?
C34 C33 C32 115.9(14) . . ?
C34 C33 C59 116.7(19) . . ?
C32 C33 C59 126.8(19) . . ?
C33 C34 C35 122.3(15) . . ?
C33 C34 H34A 118.9 . . ?
C35 C34 H34A 118.9 . . ?
N7 C35 C34 119.9(14) . . ?
N7 C35 C36 116.0(9) . . ?
C34 C35 C36 124.1(12) . . ?
N8 C36 C37 110.3(11) . . ?
N8 C36 C35 117.8(8) . . ?
C37 C36 C35 131.8(11) . . ?
C38 C37 C36 105.4(10) . . ?
C38 C37 H37A 127.3 . . ?
C36 C37 H37A 127.3 . . ?
N9 C38 C37 106.5(10) . . ?
N9 C38 C39 122.6(11) . . ?
C37 C38 C39 130.7(10) . . ?
C44 C39 C40 120.7(12) . . ?
C44 C39 C38 121.7(9) . . ?
C40 C39 C38 117.6(14) . . ?
C41 C40 C39 122.3(17) . . ?
C41 C40 H40A 118.9 . . ?
C39 C40 H40A 118.9 . . ?
C40 C41 C42 118.4(13) . . ?
C40 C41 H41A 120.8 . . ?
C42 C41 H41A 120.8 . . ?
C41 C42 C43 122.6(13) . . ?
C41 C42 H42A 118.7 . . ?
C43 C42 H42A 118.7 . . ?
C44 C43 C42 114.2(16) . . ?
C44 C43 C45 121.0(11) . . ?
C42 C43 C45 124.8(12) . . ?
C39 C44 C43 121.4(11) . . ?
C39 C44 H44A 119.3 . . ?
C43 C44 H44A 119.3 . . ?
C46 C45 C50 117.5(17) . . ?
C46 C45 C43 124.5(12) . . ?
C50 C45 C43 118.0(12) . . ?
C47 C46 C45 121.9(13) . . ?
C47 C46 H46A 119.0 . . ?
C45 C46 H46A 119.0 . . ?
C46 C47 C48 124.3(14) . . ?
C46 C47 H47A 117.8 . . ?
C48 C47 H47A 117.8 . . ?
C49 C48 C47 115.5(17) . . ?
C49 C48 H48A 122.2 . . ?
C47 C48 H48A 122.2 . . ?
C50 C49 C48 119.9(13) . . ?
C50 C49 C51 121.0(11) . . ?
C48 C49 C51 119.0(15) . . ?
C49 C50 C45 120.5(12) . . ?
C49 C50 H50A 119.7 . . ?
C45 C50 H50A 119.7 . . ?
N10 C51 C52 107.5(11) . . ?
N10 C51 C49 119.8(13) . . ?
C52 C51 C49 132.4(10) . . ?
C53 C52 C51 105.7(10) . . ?
C53 C52 H52A 127.2 . . ?
C51 C52 H52A 127.2 . . ?
C52 C53 N11 111.3(11) . . ?
C52 C53 C54 134.9(11) . . ?
N11 C53 C54 113.6(8) . . ?
N12 C54 C55 120.0(11) . . ?
N12 C54 C53 118.1(9) . . ?
C55 C54 C53 121.8(10) . . ?
C56 C55 C54 119.8(12) . . ?
C56 C55 H55A 120.1 . . ?
C54 C55 H55A 120.1 . . ?
C57 C56 C55 119.1(12) . . ?
C57 C56 C60 123.7(15) . . ?
C55 C56 C60 117.2(16) . . ?
C56 C57 C58 120.3(12) . . ?
C56 C57 H57A 119.9 . . ?
C58 C57 H57A 119.9 . . ?
N12 C58 C57 120.7(11) . . ?
N12 C58 H58A 119.6 . . ?
C57 C58 H58A 119.6 . . ?
C33 C59 H59A 109.5 . . ?
C33 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C33 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N13 C61 C62 123.8(10) . . ?
N13 C61 H61A 118.1 . . ?
C62 C61 H61A 118.1 . . ?
C61 C62 C63 118.0(9) . . ?
C61 C62 H62A 121.0 . . ?
C63 C62 H62A 121.0 . . ?
C62 C63 C64 120.5(8) . . ?
C62 C63 H63A 119.7 . . ?
C64 C63 H63A 119.7 . . ?
C65 C64 C63 115.9(9) . . ?
C65 C64 H64A 122.1 . . ?
C63 C64 H64A 122.1 . . ?
N13 C65 C64 123.9(8) . . ?
N13 C65 C66 116.0(7) . . ?
C64 C65 C66 120.1(8) . . ?
N14 C66 C67 110.7(7) . . ?
N14 C66 C65 117.7(7) . . ?
C67 C66 C65 131.6(7) . . ?
C68 C67 C66 105.4(6) . . ?
C68 C67 H67A 127.3 . . ?
C66 C67 H67A 127.3 . . ?
N15 C68 C67 106.5(7) . . ?
N15 C68 C69 121.1(7) . . ?
C67 C68 C69 132.3(7) . . ?
C74 C69 C70 120.2(8) . . ?
C74 C69 C68 121.5(7) . . ?
C70 C69 C68 118.2(9) . . ?
C71 C70 C69 119.3(10) . . ?
C71 C70 H70A 120.3 . . ?
C69 C70 H70A 120.3 . . ?
C70 C71 C72 120.0(7) . . ?
C70 C71 H71A 120.0 . . ?
C72 C71 H71A 120.0 . . ?
C73 C72 C71 119.4(8) . . ?
C73 C72 H72A 120.3 . . ?
C71 C72 H72A 120.3 . . ?
C72 C73 C74 120.7(9) . . ?
C72 C73 C75 120.6(8) . . ?
C74 C73 C75 118.6(7) . . ?
C69 C74 C73 120.3(7) . . ?
C69 C74 H74A 119.8 . . ?
C73 C74 H74A 119.8 . . ?
N16 C75 C76 106.6(8) . . ?
N16 C75 C73 120.8(6) . . ?
C76 C75 C73 132.6(7) . . ?
C75 C76 C77 104.5(6) . . ?
C75 C76 H76A 127.8 . . ?
C77 C76 H76A 127.8 . . ?
N17 C77 C76 111.1(8) . . ?
N17 C77 C78 115.3(8) . . ?
C76 C77 C78 133.6(7) . . ?
N18 C78 C79 124.0(10) . . ?
N18 C78 C77 114.5(7) . . ?
C79 C78 C77 121.4(9) . . ?
C80 C79 C78 117.9(11) . . ?
C80 C79 H79A 121.1 . . ?
C78 C79 H79A 121.1 . . ?
C79 C80 C81 118.7(9) . . ?
C79 C80 H80A 120.7 . . ?
C81 C80 H80A 120.7 . . ?
C82 C81 C80 121.1(11) . . ?
C82 C81 H81A 119.4 . . ?
C80 C81 H81A 119.4 . . ?
C81 C82 N18 120.7(12) . . ?
C81 C82 H82A 119.7 . . ?
N18 C82 H82A 119.7 . . ?
F3 Si1 F6 90.9(2) . . ?
F3 Si1 F2 89.8(2) . . ?
F6 Si1 F2 91.2(2) . . ?
F3 Si1 F5 178.7(3) . . ?
F6 Si1 F5 89.3(2) . . ?
F2 Si1 F5 91.5(2) . . ?
F3 Si1 F4 90.6(2) . . ?
F6 Si1 F4 178.3(2) . . ?
F2 Si1 F4 89.6(2) . . ?
F5 Si1 F4 89.2(2) . . ?
F3 Si1 F1 88.7(2) . . ?
F6 Si1 F1 89.2(2) . . ?
F2 Si1 F1 178.4(2) . . ?
F5 Si1 F1 90.0(2) . . ?
F4 Si1 F1 90.1(2) . . ?
F8 B1 F8 110(2) . 7_556 ?
F8 B1 F7 138.5(12) . . ?
F8 B1 F7 91.0(12) 7_556 . ?
F8 B1 F7 91.0(12) . 7_556 ?
F8 B1 F7 138.5(12) 7_556 7_556 ?
F7 B1 F7 95.8(14) . 7_556 ?
F8 B1 F8B 101.9(16) . 7_556 ?
F8 B1 F8B 56.8(15) 7_556 7_556 ?
F7 B1 F8B 119.5(13) . 7_556 ?
F7 B1 F8B 84.7(14) 7_556 7_556 ?
F7 B1 F8B 84.7(14) . . ?
F7 B1 F8B 119.5(13) 7_556 . ?
F8B B1 F8B 145(2) 7_556 . ?
F12 B2 F9 110.2(17) . . ?
F12 B2 F10 109.6(17) . . ?
F9 B2 F10 109.2(17) . . ?
F12 B2 F11 109.6(17) . . ?
F9 B2 F11 109.5(17) . . ?
F10 B2 F11 108.8(17) . . ?
F16 B3 F13 79(3) 8_666 . ?
F16 B3 F16 34(3) 8_666 . ?
F13 B3 F16 110.4(16) . . ?
F16 B3 F14 111(3) 8_666 . ?
F13 B3 F14 110.6(16) . . ?
F16 B3 F14 110.8(16) . . ?
F16 B3 F15 133(3) 8_666 . ?
F13 B3 F15 108.4(16) . . ?
F16 B3 F15 108.0(16) . . ?
F14 B3 F15 108.6(16) . . ?
F16 B3 F14 105(4) 8_666 8_666 ?
F13 B3 F14 137(3) . 8_666 ?
F16 B3 F14 90(3) . 8_666 ?
F14 B3 F14 28(3) . 8_666 ?
F15 B3 F14 99(3) . 8_666 ?
F16 B3 B3 55(2) 8_666 8_666 ?
F13 B3 B3 122(3) . 8_666 ?
F16 B3 B3 46.3(17) . 8_666 ?
F14 B3 B3 64.9(17) . 8_666 ?
F15 B3 B3 128(3) . 8_666 ?
F14 B3 B3 49.8(18) 8_666 8_666 ?
F14 F14 B3 95(4) 8_666 . ?
F14 F14 B3 57(3) 8_666 8_666 ?
B3 F14 B3 65(2) . 8_666 ?
F16 F16 B3 85(4) 8_666 8_666 ?
F16 F16 B3 61(3) 8_666 . ?
B3 F16 B3 78(3) 8_666 . ?
F18 B4 F17 110.7(18) . . ?
F18 B4 F20 109.7(18) . . ?
F17 B4 F20 109.8(18) . . ?
F18 B4 F19 109.3(18) . . ?
F17 B4 F19 108.1(17) . . ?
F20 B4 F19 109.3(18) . . ?
O1S C1S N1S 122(4) . . ?
O1S C1S H1S 118.8 . . ?
N1S C1S H1S 118.8 . . ?
C3S N1S C1S 117(4) . . ?
C3S N1S C2S 118(3) . . ?
C1S N1S C2S 122(3) . . ?
N1S C2S H2S1 109.5 . . ?
N1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
N1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N1S C3S H3S1 110.2 . . ?
N1S C3S H3S2 110.2 . . ?
H3S1 C3S H3S2 109.4 . . ?
N1S C3S H3S3 108.0 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
O2S C4S N2S 124(3) . . ?
O2S C4S H4S 118.0 . . ?
N2S C4S H4S 118.0 . . ?
C4S N2S C5S 122(2) . . ?
C4S N2S C6S 125(3) . . ?
C5S N2S C6S 103(3) . . ?
N2S C5S H5S1 109.5 . . ?
N2S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
N2S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
N2S C6S H6S1 109.3 . . ?
N2S C6S H6S2 107.8 . . ?
H6S1 C6S H6S2 109.5 . . ?
N2S C6S H6S3 111.3 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 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(6) . ?
Fe1 N2 2.155(7) . ?
Fe1 N8 2.176(7) . ?
Fe1 N7 2.240(9) . ?
Fe1 N1 2.241(7) . ?
Fe1 N13 2.258(6) . ?
Fe2 N17 2.104(7) . ?
Fe2 N11 2.119(7) . ?
Fe2 N5 2.181(6) . ?
Fe2 N6 2.194(6) . ?
Fe2 N12 2.203(8) . ?
Fe2 N18 2.273(6) . ?
N1 C5 1.319(12) . ?
N1 C1 1.390(14) . ?
N2 C6 1.342(10) . ?
N2 N3 1.350(9) . ?
N3 C8 1.347(9) . ?
N3 H3A 0.8800 . ?
N4 N5 1.348(8) . ?
N4 C21 1.352(10) . ?
N4 H4B 0.8800 . ?
N5 C23 1.337(11) . ?
N6 C28 1.346(9) . ?
N6 C24 1.360(10) . ?
N7 C35 1.313(15) . ?
N7 C31 1.352(15) . ?
N8 C36 1.332(12) . ?
N8 N9 1.343(11) . ?
N9 C38 1.359(11) . ?
N9 H9A 0.8800 . ?
N10 C51 1.345(13) . ?
N10 N11 1.357(11) . ?
N10 H10B 0.8800 . ?
N11 C53 1.373(13) . ?
N12 C54 1.333(13) . ?
N12 C58 1.351(15) . ?
N13 C65 1.332(11) . ?
N13 C61 1.354(12) . ?
N14 C66 1.317(10) . ?
N14 N15 1.358(9) . ?
N15 C68 1.363(9) . ?
N15 H15A 0.8800 . ?
N16 N17 1.318(10) . ?
N16 C75 1.352(10) . ?
N16 H16B 0.8800 . ?
N17 C77 1.360(9) . ?
N18 C78 1.311(13) . ?
N18 C82 1.374(13) . ?
C1 C2 1.286(15) . ?
C1 H1A 0.9500 . ?
C2 C3 1.449(19) . ?
C2 H2A 0.9500 . ?
C3 C4 1.406(18) . ?
C3 C29 1.480(19) . ?
C4 C5 1.351(13) . ?
C4 H4A 0.9500 . ?
C5 C6 1.494(14) . ?
C6 C7 1.377(13) . ?
C7 C8 1.365(12) . ?
C7 H7A 0.9500 . ?
C8 C9 1.457(12) . ?
C9 C14 1.407(11) . ?
C9 C10 1.426(10) . ?
C10 C11 1.327(13) . ?
C10 H10A 0.9500 . ?
C11 C12 1.416(13) . ?
C11 H11A 0.9500 . ?
C12 C13 1.391(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.392(11) . ?
C13 C15 1.528(12) . ?
C14 H14A 0.9500 . ?
C15 C16 1.370(12) . ?
C15 C20 1.393(9) . ?
C16 C17 1.371(14) . ?
C16 H16A 0.9500 . ?
C17 C18 1.425(11) . ?
C17 H17A 0.9500 . ?
C18 C19 1.387(13) . ?
C18 H18A 0.9500 . ?
C19 C20 1.374(13) . ?
C19 C21 1.486(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.362(12) . ?
C22 C23 1.390(11) . ?
C22 H22A 0.9500 . ?
C23 C24 1.458(11) . ?
C24 C25 1.351(13) . ?
C25 C26 1.428(12) . ?
C25 H25A 0.9500 . ?
C26 C27 1.385(12) . ?
C26 C30 1.502(15) . ?
C27 C28 1.377(12) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.380(18) . ?
C31 H31A 0.9500 . ?
C32 C33 1.40(2) . ?
C32 H32A 0.9500 . ?
C33 C34 1.38(3) . ?
C33 C59 1.56(2) . ?
C34 C35 1.40(2) . ?
C34 H34A 0.9500 . ?
C35 C36 1.496(17) . ?
C36 C37 1.415(15) . ?
C37 C38 1.370(19) . ?
C37 H37A 0.9500 . ?
C38 C39 1.469(17) . ?
C39 C44 1.328(19) . ?
C39 C40 1.414(15) . ?
C40 C41 1.33(2) . ?
C40 H40A 0.9500 . ?
C41 C42 1.36(2) . ?
C41 H41A 0.9500 . ?
C42 C43 1.49(2) . ?
C42 H42A 0.9500 . ?
C43 C44 1.422(18) . ?
C43 C45 1.51(2) . ?
C44 H44A 0.9500 . ?
C45 C46 1.38(2) . ?
C45 C50 1.432(17) . ?
C46 C47 1.25(3) . ?
C46 H46A 0.9500 . ?
C47 C48 1.43(2) . ?
C47 H47A 0.9500 . ?
C48 C49 1.422(17) . ?
C48 H48A 0.9500 . ?
C49 C50 1.36(2) . ?
C49 C51 1.48(2) . ?
C50 H50A 0.9500 . ?
C51 C52 1.38(2) . ?
C52 C53 1.358(16) . ?
C52 H52A 0.9500 . ?
C53 C54 1.470(18) . ?
C54 C55 1.405(16) . ?
C55 C56 1.36(2) . ?
C55 H55A 0.9500 . ?
C56 C57 1.34(2) . ?
C56 C60 1.593(18) . ?
C57 C58 1.384(16) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.357(13) . ?
C61 H61A 0.9500 . ?
C62 C63 1.397(16) . ?
C62 H62A 0.9500 . ?
C63 C64 1.408(15) . ?
C63 H63A 0.9500 . ?
C64 C65 1.405(11) . ?
C64 H64A 0.9500 . ?
C65 C66 1.453(12) . ?
C66 C67 1.396(12) . ?
C67 C68 1.392(12) . ?
C67 H67A 0.9500 . ?
C68 C69 1.479(12) . ?
C69 C74 1.364(12) . ?
C69 C70 1.398(12) . ?
C70 C71 1.389(15) . ?
C70 H70A 0.9500 . ?
C71 C72 1.402(16) . ?
C71 H71A 0.9500 . ?
C72 C73 1.368(11) . ?
C72 H72A 0.9500 . ?
C73 C74 1.387(11) . ?
C73 C75 1.485(13) . ?
C74 H74A 0.9500 . ?
C75 C76 1.389(12) . ?
C76 C77 1.391(13) . ?
C76 H76A 0.9500 . ?
C77 C78 1.479(13) . ?
C78 C79 1.411(11) . ?
C79 C80 1.332(17) . ?
C79 H79A 0.9500 . ?
C80 C81 1.41(2) . ?
C80 H80A 0.9500 . ?
C81 C82 1.342(17) . ?
C81 H81A 0.9500 . ?
C82 H82A 0.9500 . ?
Si1 F3 1.673(4) . ?
Si1 F6 1.682(5) . ?
Si1 F2 1.682(5) . ?
Si1 F5 1.689(4) . ?
Si1 F4 1.693(4) . ?
Si1 F1 1.697(5) . ?
B1 F8 1.476(17) . ?
B1 F8 1.476(17) 7_556 ?
B1 F7 1.478(14) . ?
B1 F7 1.478(14) 7_556 ?
B1 F8B 1.491(16) 7_556 ?
B1 F8B 1.491(16) . ?
B2 F12 1.45(2) . ?
B2 F9 1.46(2) . ?
B2 F10 1.46(2) . ?
B2 F11 1.48(2) . ?
B3 F16 1.31(5) 8_666 ?
B3 F13 1.49(2) . ?
B3 F16 1.50(2) . ?
B3 F14 1.50(2) . ?
B3 F15 1.50(2) . ?
B3 F14 1.77(6) 8_666 ?
B3 B3 1.78(7) 8_666 ?
F14 F14 0.83(9) 8_666 ?
F16 F16 0.84(7) 8_666 ?
B4 F18 1.40(3) . ?
B4 F17 1.40(3) . ?
B4 F20 1.40(3) . ?
B4 F19 1.41(3) . ?
O1S C1S 1.29(3) . ?
C1S N1S 1.48(3) . ?
C1S H1S 0.9500 . ?
N1S C3S 1.48(3) . ?
N1S C2S 1.50(3) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S H3S1 0.9802 . ?
C3S H3S2 0.9799 . ?
C3S H3S3 0.9799 . ?
O2S C4S 1.28(3) . ?
C4S N2S 1.46(2) . ?
C4S H4S 0.9500 . ?
N2S C5S 1.46(2) . ?
N2S C6S 1.49(3) . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C6S H6S1 0.9797 . ?
C6S H6S2 0.9798 . ?
C6S H6S3 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 H3A F5 0.88 1.86 2.730(7) 169.0 . yes
N4 H4B F2 0.88 2.13 2.986(9) 164.7 . yes
N9 H9A F6 0.88 2.05 2.916(10) 169.3 . yes
N10 H10B F3 0.88 1.87 2.743(10) 170.1 . yes
N15 H15A F1 0.88 1.83 2.667(8) 159.2 . yes
N16 H16B F4 0.88 1.90 2.709(6) 152.8 . yes
