# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_rm422
_database_code_depnum_ccdc_archive 'CCDC 1589407'
_audit_update_record             
;
2017-12-05 deposited with the CCDC.
2018-01-23 downloaded from the CCDC.
;
_audit_creation_date             2016-02-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C19 H27 Fe N Si'
_chemical_formula_sum            'C19 H27 Fe N Si'
_chemical_formula_weight         353.3549
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           45
_space_group_name_H-M_alt        'I b a 2'
_space_group_name_Hall           'I 2 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, z+1/2'
'x, -y, z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'

_cell_length_a                   13.6524(4)
_cell_length_b                   27.8481(10)
_cell_length_c                   8.8550(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3366.6(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0582 before and 0.0470 after correction.
The Ratio of minimum to maximum transmission is 0.8969.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.552
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.114
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14677
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.924
_diffrn_reflns_theta_min         1.462
_diffrn_ambient_temperature      100.03
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_full    0.858
_reflns_Friedel_fraction_max     0.841
_reflns_number_gt                3539
_reflns_number_total             3733
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 1423 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3733
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.046
_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)+(0.0311P)²+0.2274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0592
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.02) H3(0.022) H4(0.021) H5(0.018) H7(0.017) H8(0.02)
 H9(0.019) H10(0.017) H12A(0.018) H12B(0.018) H13A(0.019) H13B(0.019)
 H14A(0.018) H14B(0.018) H16A(0.025) H16B(0.025) H16C(0.025) H17A(0.025)
 H17B(0.025) H17C(0.025) H18A(0.022) H18B(0.022) H18C(0.022) H19A(0.022)
 H19B(0.022) H19C(0.022)
 Fixed X: H2(0.3225) H3(0.3431) H4(0.3713) H5(0.3672) H7(0.111) H8(0.0662)
 H9(0.0855) H10(0.1408) H12A(0.4124) H12B(0.3525) H13A(0.2685) H13B(0.2636)
 H14A(0.1735) H14B(0.1149) H16A(0.4418) H16B(0.4928) H16C(0.4118) H17A(0.3335)
 H17B(0.4458) H17C(0.3741) H18A(0.0658) H18B(0.1782) H18C(0.1222) H19A(0.0997)
 H19B(0.0209) H19C(0.0587)
 Fixed Y: H2(0.2157) H3(0.2696) H4(0.2169) H5(0.13) H7(0.1986) H8(0.2477)
 H9(0.195) H10(0.1129) H12A(0.0449) H12B(0.0111) H13A(0.0166) H13B(0.0741)
 H14A(0.0075) H14B(0.0396) H16A(0.0962) H16B(0.0629) H16C(0.0408) H17A(0.1376)
 H17B(0.1291) H17C(0.1568) H18A(0.1208) H18B(0.1352) H18C(0.151) H19A(0.034)
 H19B(0.0524) H19C(0.0877)
 Fixed Z: H2(0.1362) H3(0.3636) H4(0.5947) H5(0.5075) H7(0.1483) H8(0.3792)
 H9(0.6103) H10(0.5229) H12A(-0.2179) H12B(-0.1046) H13A(-0.3365) H13B(-0.3211)
 H14A(-0.1167) H14B(-0.236) H16A(0.1449) H16B(0.0204) H16C(0.1311) H17A(-
 0.1976) H17B(-0.1526) H17C(-0.0392) H18A(-0.1765) H18B(-0.2005) H18C(-0.0497)
 H19A(0.1137) H19B(-0.007) H19C(0.123)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.22888(2) 0.18874(2) 0.38977(5) 0.01117(9) Uani 1 1 d . . . . .
Si1 Si 0.25150(4) 0.10672(2) 0.22351(9) 0.00992(13) Uani 1 1 d . . . . .
H1 H 0.2704(19) 0.0694(11) 0.320(4) 0.023(8) Uiso 1 1 d . . . . .
N1 N 0.25351(14) 0.08546(7) 0.0402(2) 0.0105(4) Uani 1 1 d . . . . .
C1 C 0.33957(18) 0.15560(10) 0.2838(3) 0.0129(5) Uani 1 1 d . . . . .
C2 C 0.33311(18) 0.20506(10) 0.2369(3) 0.0170(5) Uani 1 1 d . . . . .
H2 H 0.3225 0.2157 0.1362 0.020 Uiso 1 1 calc R . . . .
C3 C 0.34517(17) 0.23552(9) 0.3646(3) 0.0186(6) Uani 1 1 d . . . . .
H3 H 0.3431 0.2696 0.3636 0.022 Uiso 1 1 calc R . . . .
C4 C 0.36092(19) 0.20612(10) 0.4942(3) 0.0179(6) Uani 1 1 d . . . . .
H4 H 0.3713 0.2169 0.5947 0.021 Uiso 1 1 calc R . . . .
C5 C 0.35815(18) 0.15725(10) 0.4445(3) 0.0149(6) Uani 1 1 d . . . . .
H5 H 0.3672 0.1300 0.5075 0.018 Uiso 1 1 calc R . . . .
C6 C 0.14032(19) 0.13955(10) 0.2971(3) 0.0112(5) Uani 1 1 d . . . . .
C7 C 0.1122(2) 0.18745(9) 0.2496(3) 0.0141(6) Uani 1 1 d . . . . .
H7 H 0.1110 0.1986 0.1483 0.017 Uiso 1 1 calc R . . . .
C8 C 0.08677(15) 0.21511(8) 0.3794(4) 0.0170(5) Uani 1 1 d . . . . .
H8 H 0.0662 0.2477 0.3792 0.020 Uiso 1 1 calc R . . . .
C9 C 0.0974(2) 0.18569(10) 0.5087(3) 0.0157(6) Uani 1 1 d . . . . .
H9 H 0.0855 0.1950 0.6103 0.019 Uiso 1 1 calc R . . . .
C10 C 0.12894(19) 0.13966(10) 0.4589(3) 0.0140(5) Uani 1 1 d . . . . .
H10 H 0.1408 0.1129 0.5229 0.017 Uiso 1 1 calc R . . . .
C11 C 0.35091(17) 0.08288(8) -0.0393(3) 0.0122(5) Uani 1 1 d . . . . .
C12 C 0.35155(17) 0.04245(9) -0.1576(3) 0.0151(5) Uani 1 1 d . . . . .
H12A H 0.4124 0.0449 -0.2179 0.018 Uiso 1 1 calc R . . . .
H12B H 0.3525 0.0111 -0.1046 0.018 Uiso 1 1 calc R . . . .
C13 C 0.26449(16) 0.04354(9) -0.2637(3) 0.0158(5) Uani 1 1 d . . . . .
H13A H 0.2685 0.0166 -0.3365 0.019 Uiso 1 1 calc R . . . .
H13B H 0.2636 0.0741 -0.3211 0.019 Uiso 1 1 calc R . . . .
C14 C 0.17265(19) 0.03907(9) -0.1684(3) 0.0152(5) Uani 1 1 d . . . . .
H14A H 0.1735 0.0075 -0.1167 0.018 Uiso 1 1 calc R . . . .
H14B H 0.1149 0.0396 -0.2360 0.018 Uiso 1 1 calc R . . . .
C15 C 0.16079(17) 0.07876(8) -0.0490(3) 0.0119(5) Uani 1 1 d . . . . .
C16 C 0.43167(16) 0.06949(9) 0.0746(3) 0.0169(5) Uani 1 1 d . . . . .
H16A H 0.4418 0.0962 0.1449 0.025 Uiso 1 1 calc GR . . . .
H16B H 0.4928 0.0629 0.0204 0.025 Uiso 1 1 calc GR . . . .
H16C H 0.4118 0.0408 0.1311 0.025 Uiso 1 1 calc GR . . . .
C17 C 0.37860(16) 0.13095(8) -0.1140(4) 0.0167(4) Uani 1 1 d . . . . .
H17A H 0.3335 0.1376 -0.1976 0.025 Uiso 1 1 calc GR . . . .
H17B H 0.4458 0.1291 -0.1526 0.025 Uiso 1 1 calc GR . . . .
H17C H 0.3741 0.1568 -0.0392 0.025 Uiso 1 1 calc GR . . . .
C18 C 0.12889(17) 0.12571(8) -0.1259(4) 0.0150(5) Uani 1 1 d . . . . .
H18A H 0.0658 0.1208 -0.1765 0.022 Uiso 1 1 calc GR . . . .
H18B H 0.1782 0.1352 -0.2005 0.022 Uiso 1 1 calc GR . . . .
H18C H 0.1222 0.1510 -0.0497 0.022 Uiso 1 1 calc GR . . . .
C19 C 0.07746(16) 0.06166(9) 0.0545(3) 0.0145(5) Uani 1 1 d . . . . .
H19A H 0.0997 0.0340 0.1137 0.022 Uiso 1 1 calc GR . . . .
H19B H 0.0209 0.0524 -0.0070 0.022 Uiso 1 1 calc GR . . . .
H19C H 0.0587 0.0877 0.1230 0.022 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Si1 2.7349(8) . ?
Fe1 C1 2.004(3) . ?
Fe1 C2 2.016(3) . ?
Fe1 C3 2.066(2) . ?
Fe1 C4 2.083(3) . ?
Fe1 C5 2.029(3) . ?
Fe1 C6 2.003(3) . ?
Fe1 C7 2.019(3) . ?
Fe1 C8 2.077(2) . ?
Fe1 C9 2.083(3) . ?
Fe1 C10 2.026(3) . ?
Si1 N1 1.728(2) . ?
Si1 C1 1.893(3) . ?
Si1 C6 1.888(3) . ?
N1 C11 1.506(3) . ?
N1 C15 1.504(3) . ?
C1 C2 1.441(4) . ?
C1 C5 1.446(4) . ?
C2 C3 1.423(4) . ?
C3 C4 1.426(4) . ?
C4 C5 1.431(4) . ?
C6 C7 1.450(4) . ?
C6 C10 1.442(3) . ?
C7 C8 1.427(4) . ?
C8 C9 1.415(4) . ?
C9 C10 1.422(4) . ?
C11 C12 1.537(3) . ?
C11 C16 1.541(3) . ?
C11 C17 1.540(3) . ?
C12 C13 1.516(3) . ?
C13 C14 1.516(3) . ?
C14 C15 1.538(3) . ?
C15 C18 1.537(3) . ?
C15 C19 1.537(3) . ?

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
C1 Fe1 Si1 43.79(7) . . ?
C1 Fe1 C2 42.02(11) . . ?
C1 Fe1 C3 70.15(10) . . ?
C1 Fe1 C4 70.27(10) . . ?
C1 Fe1 C5 42.02(11) . . ?
C1 Fe1 C7 107.38(11) . . ?
C1 Fe1 C8 147.86(12) . . ?
C1 Fe1 C9 150.21(11) . . ?
C1 Fe1 C10 109.80(11) . . ?
C2 Fe1 Si1 75.35(8) . . ?
C2 Fe1 C3 40.79(10) . . ?
C2 Fe1 C4 68.60(12) . . ?
C2 Fe1 C5 69.14(11) . . ?
C2 Fe1 C7 98.51(12) . . ?
C2 Fe1 C8 123.37(12) . . ?
C2 Fe1 C9 163.13(11) . . ?
C2 Fe1 C10 146.14(11) . . ?
C3 Fe1 Si1 112.45(7) . . ?
C3 Fe1 C4 40.21(11) . . ?
C3 Fe1 C8 119.35(9) . . ?
C3 Fe1 C9 137.96(11) . . ?
C4 Fe1 Si1 109.60(8) . . ?
C4 Fe1 C9 122.07(12) . . ?
C5 Fe1 Si1 70.70(8) . . ?
C5 Fe1 C3 68.28(11) . . ?
C5 Fe1 C4 40.70(11) . . ?
C5 Fe1 C8 167.39(12) . . ?
C5 Fe1 C9 127.68(11) . . ?
C6 Fe1 Si1 43.65(8) . . ?
C6 Fe1 C1 87.03(11) . . ?
C6 Fe1 C2 107.76(11) . . ?
C6 Fe1 C3 148.31(11) . . ?
C6 Fe1 C4 149.68(11) . . ?
C6 Fe1 C5 109.10(11) . . ?
C6 Fe1 C7 42.26(11) . . ?
C6 Fe1 C8 70.11(10) . . ?
C6 Fe1 C9 70.06(11) . . ?
C6 Fe1 C10 41.93(9) . . ?
C7 Fe1 Si1 75.13(8) . . ?
C7 Fe1 C3 123.44(11) . . ?
C7 Fe1 C4 163.64(11) . . ?
C7 Fe1 C5 145.58(11) . . ?
C7 Fe1 C8 40.74(12) . . ?
C7 Fe1 C9 68.29(10) . . ?
C7 Fe1 C10 69.06(11) . . ?
C8 Fe1 Si1 112.16(8) . . ?
C8 Fe1 C4 138.24(11) . . ?
C8 Fe1 C9 39.77(12) . . ?
C9 Fe1 Si1 109.59(8) . . ?
C10 Fe1 Si1 71.05(8) . . ?
C10 Fe1 C3 167.33(11) . . ?
C10 Fe1 C4 127.26(11) . . ?
C10 Fe1 C5 102.83(11) . . ?
C10 Fe1 C8 67.83(10) . . ?
C10 Fe1 C9 40.47(11) . . ?
N1 Si1 Fe1 142.52(7) . . ?
N1 Si1 C1 120.07(11) . . ?
N1 Si1 C6 120.18(11) . . ?
C1 Si1 Fe1 47.11(8) . . ?
C6 Si1 Fe1 47.08(8) . . ?
C6 Si1 C1 93.74(12) . . ?
C11 N1 Si1 118.00(15) . . ?
C15 N1 Si1 121.50(15) . . ?
C15 N1 C11 119.46(19) . . ?
Si1 C1 Fe1 89.10(11) . . ?
C2 C1 Fe1 69.44(14) . . ?
C2 C1 Si1 124.55(19) . . ?
C2 C1 C5 105.3(2) . . ?
C5 C1 Fe1 69.93(16) . . ?
C5 C1 Si1 114.3(2) . . ?
C1 C2 Fe1 68.54(14) . . ?
C3 C2 Fe1 71.48(15) . . ?
C3 C2 C1 109.5(2) . . ?
C2 C3 Fe1 67.73(13) . . ?
C2 C3 C4 108.4(2) . . ?
C4 C3 Fe1 70.55(14) . . ?
C3 C4 Fe1 69.24(15) . . ?
C3 C4 C5 107.1(2) . . ?
C5 C4 Fe1 67.63(14) . . ?
C1 C5 Fe1 68.05(16) . . ?
C4 C5 Fe1 71.67(15) . . ?
C4 C5 C1 109.7(3) . . ?
Si1 C6 Fe1 89.27(11) . . ?
C7 C6 Fe1 69.47(15) . . ?
C7 C6 Si1 123.9(2) . . ?
C10 C6 Fe1 69.89(17) . . ?
C10 C6 Si1 115.5(2) . . ?
C10 C6 C7 104.9(3) . . ?
C6 C7 Fe1 68.27(15) . . ?
C8 C7 Fe1 71.79(15) . . ?
C8 C7 C6 109.1(2) . . ?
C7 C8 Fe1 67.47(14) . . ?
C9 C8 Fe1 70.37(15) . . ?
C9 C8 C7 108.30(19) . . ?
C8 C9 Fe1 69.86(15) . . ?
C8 C9 C10 107.6(3) . . ?
C10 C9 Fe1 67.60(15) . . ?
C6 C10 Fe1 68.19(18) . . ?
C9 C10 Fe1 71.93(16) . . ?
C9 C10 C6 110.0(3) . . ?
N1 C11 C12 110.99(19) . . ?
N1 C11 C16 109.69(19) . . ?
N1 C11 C17 112.07(19) . . ?
C12 C11 C16 105.36(19) . . ?
C12 C11 C17 110.1(2) . . ?
C17 C11 C16 108.4(2) . . ?
C13 C12 C11 113.8(2) . . ?
C12 C13 C14 107.6(2) . . ?
C13 C14 C15 114.2(2) . . ?
N1 C15 C14 111.20(19) . . ?
N1 C15 C18 111.45(19) . . ?
N1 C15 C19 110.39(19) . . ?
C18 C15 C14 109.7(2) . . ?
C19 C15 C14 105.39(19) . . ?
C19 C15 C18 108.54(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_testr1
_database_code_depnum_ccdc_archive 'CCDC 1589411'
_audit_update_record             
;
2017-12-05 deposited with the CCDC.
2018-01-23 downloaded from the CCDC.
;
_audit_creation_date             2016-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H18 Fe1 N6, B12 Cl12'
_chemical_formula_sum            'C12 H18 B12 Cl12 Fe N6'
_chemical_formula_weight         857.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m'
_space_group_name_Hall           '-R 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'

_cell_length_a                   11.3371(2)
_cell_length_b                   11.3371(2)
_cell_length_c                   23.9716(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2668.28(10)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    2377
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0508 before and 0.0403 after correction.
The Ratio of minimum to maximum transmission is 0.8675.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            7988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_min         2.242
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                720
_reflns_number_total             800
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         800
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.143
_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)+(0.0316P)²+2.7832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0632
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H2A(0.5) H2B(0.5) H2C(0.5)
3.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 1.0000 1.0000 0.5000 0.0246(2) Uani 1 12 d S T P . .
N1 N 0.90790(11) 0.8158(2) 0.54815(9) 0.0288(5) Uani 1 2 d S T P . .
C1 C 0.85311(13) 0.7062(3) 0.56405(9) 0.0244(5) Uani 1 2 d S T P . .
C2 C 0.78456(13) 0.5691(3) 0.58435(10) 0.0282(5) Uani 1 2 d S T P . .
H2A H 0.7865 0.5097 0.5563 0.042 Uiso 0.5 1 calc GR . . A -1
H2B H 0.6918 0.5421 0.5930 0.042 Uiso 0.5 1 calc GR . . A -1
H2C H 0.8295 0.5636 0.6174 0.042 Uiso 0.5 1 calc GR . . A -1
Cl1 Cl 0.44139(3) 0.55861(3) 0.55104(2) 0.02124(15) Uani 1 2 d S T P . .
Cl2 Cl 0.68188(5) 0.84094(2) 0.63894(2) 0.02085(15) Uani 1 2 d S T P . .
B1 B 0.38591(12) 0.61409(12) 0.61044(9) 0.0147(4) Uani 1 2 d S T P . .
B2 B 0.5031(2) 0.75157(11) 0.65336(9) 0.0143(4) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 2.145(2) 20_566 ?
Fe1 N1 2.145(2) 2_765 ?
Fe1 N1 2.145(2) 21_656 ?
Fe1 N1 2.145(2) 3_675 ?
Fe1 N1 2.145(2) 19_776 ?
Fe1 N1 2.145(2) . ?
N1 C1 1.141(3) . ?
C1 C2 1.431(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
Cl1 B1 1.793(2) . ?
Cl2 B2 1.789(2) . ?
B1 B1 1.788(4) 3_565 ?
B1 B1 1.788(4) 2_665 ?
B1 B2 1.784(2) 3_565 ?
B1 B2 1.784(2) . ?
B1 B2 1.784(3) 26_456 ?
B2 B1 1.784(2) 2_665 ?
B2 B1 1.784(3) 27_556 ?
B2 B2 1.785(3) 26_456 ?
B2 B2 1.785(3) 27_556 ?

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
N1 Fe1 N1 180.0 20_566 2_765 ?
N1 Fe1 N1 86.23(8) 21_656 . ?
N1 Fe1 N1 93.77(8) 21_656 19_776 ?
N1 Fe1 N1 93.77(8) 2_765 . ?
N1 Fe1 N1 93.77(8) 3_675 . ?
N1 Fe1 N1 93.77(8) 20_566 19_776 ?
N1 Fe1 N1 86.23(8) 20_566 . ?
N1 Fe1 N1 93.77(8) 2_765 3_675 ?
N1 Fe1 N1 180.00(9) 21_656 3_675 ?
N1 Fe1 N1 86.23(8) 2_765 21_656 ?
N1 Fe1 N1 180.0 19_776 . ?
N1 Fe1 N1 86.23(8) 2_765 19_776 ?
N1 Fe1 N1 86.23(8) 20_566 3_675 ?
N1 Fe1 N1 86.23(8) 3_675 19_776 ?
N1 Fe1 N1 93.77(8) 20_566 21_656 ?
C1 N1 Fe1 166.9(2) . . ?
N1 C1 C2 179.6(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
B1 B1 Cl1 121.75(6) 3_565 . ?
B1 B1 Cl1 121.75(6) 2_665 . ?
B1 B1 B1 60.000(1) 2_665 3_565 ?
B2 B1 Cl1 121.73(15) 26_456 . ?
B2 B1 Cl1 121.72(10) . . ?
B2 B1 Cl1 121.72(10) 3_565 . ?
B2 B1 B1 107.95(9) . 3_565 ?
B2 B1 B1 59.92(8) . 2_665 ?
B2 B1 B1 59.92(8) 3_565 3_565 ?
B2 B1 B1 107.95(9) 3_565 2_665 ?
B2 B1 B1 107.95(9) 26_456 3_565 ?
B2 B1 B1 107.95(9) 26_456 2_665 ?
B2 B1 B2 60.05(8) 26_456 . ?
B2 B1 B2 60.05(8) 26_456 3_565 ?
B2 B1 B2 108.06(18) . 3_565 ?
B1 B2 Cl2 121.44(12) . . ?
B1 B2 Cl2 121.99(15) 27_556 . ?
B1 B2 Cl2 121.44(12) 2_665 . ?
B1 B2 B1 108.02(14) 27_556 . ?
B1 B2 B1 108.01(14) 27_556 2_665 ?
B1 B2 B1 60.15(16) 2_665 . ?
B1 B2 B2 108.07(11) 2_665 26_456 ?
B1 B2 B2 59.98(12) 27_556 27_556 ?
B1 B2 B2 108.07(11) . 27_556 ?
B1 B2 B2 59.97(10) 2_665 27_556 ?
B1 B2 B2 59.98(12) 27_556 26_456 ?
B1 B2 B2 59.97(10) . 26_456 ?
B2 B2 Cl2 121.82(2) 27_556 . ?
B2 B2 Cl2 121.82(2) 26_456 . ?
B2 B2 B2 107.96(14) 26_456 27_556 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 B1 B2 Cl2 0.2(2) . . . . ?
Cl1 B1 B2 B1 -148.23(10) . . . 27_556 ?
Cl1 B1 B2 B1 110.91(13) . . . 2_665 ?
Cl1 B1 B2 B2 148.34(16) . . . 27_556 ?
Cl1 B1 B2 B2 -110.95(17) . . . 26_456 ?
B1 B1 B2 Cl2 -110.74(12) 2_665 . . . ?
B1 B1 B2 Cl2 -148.09(7) 3_565 . . . ?
B1 B1 B2 B1 -37.35(8) 3_565 . . 2_665 ?
B1 B1 B2 B1 63.51(9) 3_565 . . 27_556 ?
B1 B1 B2 B1 100.85(11) 2_665 . . 27_556 ?
B1 B1 B2 B2 37.42(12) 2_665 . . 27_556 ?
B1 B1 B2 B2 138.14(8) 2_665 . . 26_456 ?
B1 B1 B2 B2 0.07(16) 3_565 . . 27_556 ?
B1 B1 B2 B2 100.79(7) 3_565 . . 26_456 ?
B2 B1 B2 Cl2 148.56(9) 3_565 . . . ?
B2 B1 B2 Cl2 111.12(6) 26_456 . . . ?
B2 B1 B2 B1 -37.28(15) 26_456 . . 27_556 ?
B2 B1 B2 B1 -100.70(11) 3_565 . . 2_665 ?
B2 B1 B2 B1 -138.14(8) 26_456 . . 2_665 ?
B2 B1 B2 B1 0.15(19) 3_565 . . 27_556 ?
B2 B1 B2 B2 -100.72(19) 26_456 . . 27_556 ?
B2 B1 B2 B2 37.44(7) 3_565 . . 26_456 ?
B2 B1 B2 B2 -63.3(2) 3_565 . . 27_556 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_test
_database_code_depnum_ccdc_archive 'CCDC 1589409'
_audit_update_record             
;
2017-12-05 deposited with the CCDC.
2018-01-23 downloaded from the CCDC.
;
_audit_creation_date             2016-04-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C15 H23 Au Cl Fe P Si'
_chemical_formula_sum            'C15 H23 Au Cl Fe P Si'
_chemical_formula_weight         550.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.473(5)
_cell_length_b                   9.660(7)
_cell_length_c                   12.930(9)
_cell_angle_alpha                76.909(16)
_cell_angle_beta                 81.91(2)
_cell_angle_gamma                80.681(14)
_cell_volume                     891.9(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.323
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0950 before and 0.0380 after correction.
The Ratio of minimum to maximum transmission is 0.7451.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29657
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.495
_diffrn_reflns_theta_min         2.184
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4632
_reflns_number_total             4960
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         4960
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0154
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0161P)²+0.2283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0330
_refine_ls_wR_factor_ref         0.0338
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Au1 Au 0.68602(2) -0.02372(2) 0.17658(2) 0.01280(3) Uani 1 1 d . . . . .
Fe1 Fe 0.46038(4) 0.32869(3) 0.20776(2) 0.01003(6) Uani 1 1 d . . . . .
Cl1 Cl 0.85619(8) 0.35445(6) 0.49800(4) 0.02012(11) Uani 1 1 d . . . . .
P1 P 0.94942(8) -0.18005(6) 0.17199(4) 0.01340(11) Uani 1 1 d . . . . .
Si1 Si 0.67332(8) 0.26087(6) 0.43444(5) 0.01376(12) Uani 1 1 d . . . . .
C1 C 0.4562(3) 0.1195(2) 0.18910(17) 0.0136(4) Uani 1 1 d . . . . .
C2 C 0.3710(3) 0.2245(2) 0.10686(17) 0.0148(4) Uani 1 1 d . . . . .
H2 H 0.4077 0.2347 0.0324 0.018 Uiso 1 1 calc R . . . .
C3 C 0.2233(3) 0.3113(2) 0.15363(18) 0.0161(4) Uani 1 1 d . . . . .
H3 H 0.1457 0.3886 0.1162 0.019 Uiso 1 1 calc R . . . .
C4 C 0.2125(3) 0.2622(2) 0.26564(18) 0.0159(4) Uani 1 1 d . . . . .
H4 H 0.1261 0.2999 0.3170 0.019 Uiso 1 1 calc R . . . .
C5 C 0.3550(3) 0.1457(2) 0.28755(17) 0.0144(4) Uani 1 1 d . . . . .
H5 H 0.3794 0.0932 0.3568 0.017 Uiso 1 1 calc R . . . .
C6 C 0.6322(3) 0.3732(2) 0.30308(16) 0.0121(4) Uani 1 1 d . . . . .
C7 C 0.7283(3) 0.3530(2) 0.20144(16) 0.0122(4) Uani 1 1 d . . . . .
H7 H 0.8301 0.2827 0.1914 0.015 Uiso 1 1 calc R . . . .
C8 C 0.6448(3) 0.4562(2) 0.11887(17) 0.0137(4) Uani 1 1 d . . . . .
H8 H 0.6808 0.4662 0.0444 0.016 Uiso 1 1 calc R . . . .
C9 C 0.4982(3) 0.5415(2) 0.16732(17) 0.0145(4) Uani 1 1 d . . . . .
H9 H 0.4199 0.6191 0.1308 0.017 Uiso 1 1 calc R . . . .
C10 C 0.4887(3) 0.4910(2) 0.27948(16) 0.0134(4) Uani 1 1 d . . . . .
H10 H 0.4021 0.5286 0.3307 0.016 Uiso 1 1 calc R . . . .
C11 C 1.1386(3) -0.1160(3) 0.2115(2) 0.0229(5) Uani 1 1 d . . . . .
H11A H 1.1635 -0.0262 0.1623 0.034 Uiso 1 1 calc GR . . . .
H11B H 1.2470 -0.1880 0.2092 0.034 Uiso 1 1 calc GR . . . .
H11C H 1.1079 -0.0992 0.2842 0.034 Uiso 1 1 calc GR . . . .
C12 C 0.9370(3) -0.3540(2) 0.25926(19) 0.0218(5) Uani 1 1 d . . . . .
H12A H 0.8971 -0.3419 0.3326 0.033 Uiso 1 1 calc GR . . . .
H12B H 1.0576 -0.4115 0.2567 0.033 Uiso 1 1 calc GR . . . .
H12C H 0.8496 -0.4027 0.2358 0.033 Uiso 1 1 calc GR . . . .
C13 C 1.0344(3) -0.2218(3) 0.04284(18) 0.0269(6) Uani 1 1 d . . . . .
H13A H 1.1386 -0.2980 0.0506 0.040 Uiso 1 1 calc GR . . . .
H13B H 1.0729 -0.1359 -0.0061 0.040 Uiso 1 1 calc GR . . . .
H13C H 0.9376 -0.2543 0.0141 0.040 Uiso 1 1 calc GR . . . .
C14 C 0.4640(3) 0.2619(3) 0.53068(17) 0.0201(5) Uani 1 1 d . . . . .
H14A H 0.3702 0.2231 0.5042 0.030 Uiso 1 1 calc GR . . . .
H14B H 0.4190 0.3605 0.5385 0.030 Uiso 1 1 calc GR . . . .
H14C H 0.4923 0.2027 0.6001 0.030 Uiso 1 1 calc GR . . . .
C15 C 0.7928(3) 0.0807(2) 0.42254(18) 0.0197(5) Uani 1 1 d . . . . .
H15A H 0.9069 0.0905 0.3755 0.030 Uiso 1 1 calc GR . . . .
H15B H 0.7149 0.0310 0.3925 0.030 Uiso 1 1 calc GR . . . .
H15C H 0.8198 0.0253 0.4933 0.030 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Au1 P1 2.2812(13) . ?
Au1 C1 2.035(2) . ?
Fe1 C1 2.095(3) . ?
Fe1 C2 2.054(2) . ?
Fe1 C3 2.039(2) . ?
Fe1 C4 2.045(2) . ?
Fe1 C5 2.051(2) . ?
Fe1 C6 2.054(2) . ?
Fe1 C7 2.042(2) . ?
Fe1 C8 2.049(2) . ?
Fe1 C9 2.059(3) . ?
Fe1 C10 2.045(2) . ?
Cl1 Si1 2.1008(12) . ?
P1 C11 1.809(2) . ?
P1 C12 1.807(3) . ?
P1 C13 1.811(3) . ?
Si1 C6 1.833(2) . ?
Si1 C14 1.857(2) . ?
Si1 C15 1.852(3) . ?
C1 C2 1.435(3) . ?
C1 C5 1.439(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.425(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.413(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.426(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.444(3) . ?
C6 C10 1.441(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.423(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.422(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.417(3) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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
C1 Au1 P1 176.22(6) . . ?
C2 Fe1 C1 40.45(9) . . ?
C2 Fe1 C9 123.51(9) . . ?
C3 Fe1 C1 68.91(9) . . ?
C3 Fe1 C2 40.75(8) . . ?
C3 Fe1 C4 40.50(9) . . ?
C3 Fe1 C5 68.10(9) . . ?
C3 Fe1 C6 159.33(8) . . ?
C3 Fe1 C7 158.13(9) . . ?
C3 Fe1 C8 122.35(10) . . ?
C3 Fe1 C9 107.75(9) . . ?
C3 Fe1 C10 123.12(9) . . ?
C4 Fe1 C1 68.97(9) . . ?
C4 Fe1 C2 68.09(9) . . ?
C4 Fe1 C5 40.75(9) . . ?
C4 Fe1 C6 123.01(9) . . ?
C4 Fe1 C8 158.40(9) . . ?
C4 Fe1 C9 122.95(9) . . ?
C4 Fe1 C10 107.91(9) . . ?
C5 Fe1 C1 40.60(8) . . ?
C5 Fe1 C2 67.48(10) . . ?
C5 Fe1 C6 107.48(9) . . ?
C5 Fe1 C9 159.32(8) . . ?
C6 Fe1 C1 121.78(9) . . ?
C6 Fe1 C2 158.10(9) . . ?
C6 Fe1 C9 68.84(9) . . ?
C7 Fe1 C1 106.54(8) . . ?
C7 Fe1 C2 122.12(9) . . ?
C7 Fe1 C4 159.71(9) . . ?
C7 Fe1 C5 123.20(9) . . ?
C7 Fe1 C6 41.30(8) . . ?
C7 Fe1 C8 40.72(8) . . ?
C7 Fe1 C9 68.33(9) . . ?
C7 Fe1 C10 68.76(8) . . ?
C8 Fe1 C1 122.32(9) . . ?
C8 Fe1 C2 107.49(10) . . ?
C8 Fe1 C5 159.03(9) . . ?
C8 Fe1 C6 69.15(9) . . ?
C8 Fe1 C9 40.49(8) . . ?
C9 Fe1 C1 158.80(8) . . ?
C10 Fe1 C1 158.91(9) . . ?
C10 Fe1 C2 159.45(9) . . ?
C10 Fe1 C5 123.56(10) . . ?
C10 Fe1 C6 41.17(8) . . ?
C10 Fe1 C8 68.37(9) . . ?
C10 Fe1 C9 40.39(9) . . ?
C11 P1 Au1 113.07(9) . . ?
C11 P1 C13 104.14(13) . . ?
C12 P1 Au1 114.73(9) . . ?
C12 P1 C11 104.28(12) . . ?
C12 P1 C13 103.74(13) . . ?
C13 P1 Au1 115.58(9) . . ?
C6 Si1 Cl1 107.34(8) . . ?
C6 Si1 C14 112.01(11) . . ?
C6 Si1 C15 111.30(10) . . ?
C14 Si1 Cl1 105.13(9) . . ?
C15 Si1 Cl1 105.14(9) . . ?
C15 Si1 C14 115.19(11) . . ?
Au1 C1 Fe1 122.94(11) . . ?
C2 C1 Au1 129.22(15) . . ?
C2 C1 Fe1 68.24(12) . . ?
C2 C1 C5 105.02(19) . . ?
C5 C1 Au1 125.46(16) . . ?
C5 C1 Fe1 68.06(12) . . ?
Fe1 C2 H2 126.1 . . ?
C1 C2 Fe1 71.31(13) . . ?
C1 C2 H2 125.1 . . ?
C3 C2 Fe1 69.06(13) . . ?
C3 C2 C1 109.76(19) . . ?
C3 C2 H2 125.1 . . ?
Fe1 C3 H3 125.4 . . ?
C2 C3 Fe1 70.19(13) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 Fe1 69.98(13) . . ?
C4 C3 C2 107.9(2) . . ?
C4 C3 H3 126.1 . . ?
Fe1 C4 H4 126.0 . . ?
C3 C4 Fe1 69.52(12) . . ?
C3 C4 H4 126.2 . . ?
C3 C4 C5 107.50(19) . . ?
C5 C4 Fe1 69.85(13) . . ?
C5 C4 H4 126.2 . . ?
Fe1 C5 H5 125.8 . . ?
C1 C5 Fe1 71.34(13) . . ?
C1 C5 H5 125.1 . . ?
C4 C5 Fe1 69.40(13) . . ?
C4 C5 C1 109.84(19) . . ?
C4 C5 H5 125.1 . . ?
Si1 C6 Fe1 122.81(11) . . ?
C7 C6 Fe1 68.90(12) . . ?
C7 C6 Si1 126.47(16) . . ?
C10 C6 Fe1 69.11(12) . . ?
C10 C6 Si1 127.11(15) . . ?
C10 C6 C7 106.23(18) . . ?
Fe1 C7 H7 126.1 . . ?
C6 C7 Fe1 69.80(12) . . ?
C6 C7 H7 125.7 . . ?
C8 C7 Fe1 69.93(12) . . ?
C8 C7 C6 108.57(19) . . ?
C8 C7 H7 125.7 . . ?
Fe1 C8 H8 126.1 . . ?
C7 C8 Fe1 69.35(12) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 Fe1 70.12(13) . . ?
C9 C8 C7 108.08(19) . . ?
C9 C8 H8 126.0 . . ?
Fe1 C9 H9 127.0 . . ?
C8 C9 Fe1 69.39(13) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 Fe1 69.29(12) . . ?
C10 C9 C8 108.28(19) . . ?
C10 C9 H9 125.9 . . ?
Fe1 C10 H10 126.0 . . ?
C6 C10 Fe1 69.72(12) . . ?
C6 C10 H10 125.6 . . ?
C9 C10 Fe1 70.32(13) . . ?
C9 C10 C6 108.84(18) . . ?
C9 C10 H10 125.6 . . ?
P1 C11 H11A 109.5 . . ?
P1 C11 H11B 109.5 . . ?
P1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P1 C12 H12A 109.5 . . ?
P1 C12 H12B 109.5 . . ?
P1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P1 C13 H13A 109.5 . . ?
P1 C13 H13B 109.5 . . ?
P1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 C1 C2 Fe1 -115.46(17) . . . . ?
Au1 C1 C2 C3 -173.96(15) . . . . ?
Au1 C1 C5 Fe1 115.64(16) . . . . ?
Au1 C1 C5 C4 174.54(15) . . . . ?
Fe1 C1 C2 C3 -58.50(15) . . . . ?
Fe1 C1 C5 C4 58.90(15) . . . . ?
Fe1 C2 C3 C4 -60.09(15) . . . . ?
Fe1 C3 C4 C5 -59.78(15) . . . . ?
Fe1 C4 C5 C1 -60.07(15) . . . . ?
Fe1 C6 C7 C8 59.38(15) . . . . ?
Fe1 C6 C10 C9 -59.65(15) . . . . ?
Fe1 C7 C8 C9 59.65(15) . . . . ?
Fe1 C8 C9 C10 58.52(15) . . . . ?
Fe1 C9 C10 C6 59.27(15) . . . . ?
Cl1 Si1 C6 Fe1 -179.50(9) . . . . ?
Cl1 Si1 C6 C7 93.71(19) . . . . ?
Cl1 Si1 C6 C10 -92.03(19) . . . . ?
Si1 C6 C7 Fe1 115.92(17) . . . . ?
Si1 C6 C7 C8 175.30(15) . . . . ?
Si1 C6 C10 Fe1 -116.01(17) . . . . ?
Si1 C6 C10 C9 -175.66(16) . . . . ?
C1 C2 C3 Fe1 59.86(16) . . . . ?
C1 C2 C3 C4 -0.2(2) . . . . ?
C2 C1 C5 Fe1 -58.54(15) . . . . ?
C2 C1 C5 C4 0.4(2) . . . . ?
C2 C3 C4 Fe1 60.22(15) . . . . ?
C2 C3 C4 C5 0.4(2) . . . . ?
C3 C4 C5 Fe1 59.57(15) . . . . ?
C3 C4 C5 C1 -0.5(2) . . . . ?
C5 C1 C2 Fe1 58.43(14) . . . . ?
C5 C1 C2 C3 -0.1(2) . . . . ?
C6 C7 C8 Fe1 -59.30(14) . . . . ?
C6 C7 C8 C9 0.4(2) . . . . ?
C7 C6 C10 Fe1 59.18(14) . . . . ?
C7 C6 C10 C9 -0.5(2) . . . . ?
C7 C8 C9 Fe1 -59.16(15) . . . . ?
C7 C8 C9 C10 -0.6(2) . . . . ?
C8 C9 C10 Fe1 -58.58(15) . . . . ?
C8 C9 C10 C6 0.7(2) . . . . ?
C10 C6 C7 Fe1 -59.31(14) . . . . ?
C10 C6 C7 C8 0.1(2) . . . . ?
C14 Si1 C6 Fe1 -64.59(16) . . . . ?
C14 Si1 C6 C7 -151.38(18) . . . . ?
C14 Si1 C6 C10 22.9(2) . . . . ?
C15 Si1 C6 Fe1 65.96(16) . . . . ?
C15 Si1 C6 C7 -20.8(2) . . . . ?
C15 Si1 C6 C10 153.43(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_testm1
_database_code_depnum_ccdc_archive 'CCDC 1589408'
_audit_update_record             
;
2017-12-05 deposited with the CCDC.
2018-01-23 downloaded from the CCDC.
;
_audit_creation_date             2016-01-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'B C24 F20, C38 H53 Fe2 N2 Si2'
_chemical_formula_sum            'C62 H53 B F20 Fe2 N2 Si2'
_chemical_formula_weight         1384.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5252(5)
_cell_length_b                   26.6215(10)
_cell_length_c                   18.4948(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.736(3)
_cell_angle_gamma                90
_cell_volume                     5671.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4434
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.142
_cell_measurement_theta_min      2.204
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0767 before and 0.0677 after correction. The Ratio of minimum to maximum transmission is 0.8570. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1593
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            85664
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.341
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6230
_reflns_number_total             10766
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         10766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.011
_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)+(0.0599P)²+5.4887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1506
_refine_special_details          
;
Weak data and not a brilliant crystal hence high Rint of 15.9% but refinement stable without restraints.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All Si(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 Si2(H2), N1(H1), C5(H5), C7(H7), C9(H9), C10(H10), C21(H21), C23(H23),
 C24(H24), C25(H25), C26(H26), C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C31(H31A,H31B), C32(H32A,
 H32B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C8(H8), C27(H27)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
F1 F 0.0283(2) 0.59139(10) 0.16194(14) 0.0364(7) Uani 1 1 d . . . . .
F2 F -0.0699(3) 0.50215(12) 0.13865(17) 0.0559(9) Uani 1 1 d . . . . .
F3 F 0.0348(3) 0.43312(11) 0.05261(19) 0.0637(10) Uani 1 1 d . . . . .
F4 F 0.2405(3) 0.45589(10) -0.00726(17) 0.0520(9) Uani 1 1 d . . . . .
F5 F 0.3424(2) 0.54319(10) 0.01675(14) 0.0365(7) Uani 1 1 d . . . . .
F6 F 0.4336(2) 0.57178(9) 0.15466(14) 0.0316(7) Uani 1 1 d . . . . .
F7 F 0.6564(2) 0.58221(11) 0.12567(16) 0.0410(7) Uani 1 1 d . . . . .
F8 F 0.7250(2) 0.65645(11) 0.03367(16) 0.0447(8) Uani 1 1 d . . . . .
F9 F 0.5636(3) 0.72088(10) -0.02420(16) 0.0413(8) Uani 1 1 d . . . . .
F10 F 0.3414(2) 0.71120(10) 0.00443(15) 0.0348(7) Uani 1 1 d . . . . .
F11 F 0.2105(2) 0.62324(10) -0.04843(14) 0.0330(7) Uani 1 1 d . . . . .
F12 F 0.0334(3) 0.65559(11) -0.13117(14) 0.0441(8) Uani 1 1 d . . . . .
F13 F -0.1382(3) 0.71184(12) -0.07401(16) 0.0497(8) Uani 1 1 d . . . . .
F14 F -0.1231(2) 0.73759(10) 0.06913(15) 0.0369(7) Uani 1 1 d . . . . .
F15 F 0.0483(2) 0.70423(10) 0.15351(14) 0.0321(7) Uani 1 1 d . . . . .
F16 F 0.2756(2) 0.73074(9) 0.15936(14) 0.0312(6) Uani 1 1 d . . . . .
F17 F 0.2797(3) 0.76269(10) 0.29476(15) 0.0431(8) Uani 1 1 d . . . . .
F18 F 0.2614(3) 0.69495(12) 0.40752(15) 0.0492(8) Uani 1 1 d . . . . .
F19 F 0.2421(3) 0.59572(11) 0.37712(14) 0.0425(8) Uani 1 1 d . . . . .
F20 F 0.2320(2) 0.56313(10) 0.24281(14) 0.0345(7) Uani 1 1 d . . . . .
C39 C 0.1926(4) 0.57214(17) 0.0933(2) 0.0253(11) Uani 1 1 d . . . . .
C40 C 0.0863(4) 0.55808(18) 0.1205(2) 0.0302(12) Uani 1 1 d . . . . .
C41 C 0.0326(5) 0.5127(2) 0.1094(3) 0.0376(13) Uani 1 1 d . . . . .
C42 C 0.0853(5) 0.47809(19) 0.0665(3) 0.0414(14) Uani 1 1 d . . . . .
C43 C 0.1888(5) 0.48918(18) 0.0363(3) 0.0385(14) Uani 1 1 d . . . . .
C44 C 0.2397(4) 0.53554(18) 0.0495(2) 0.0294(11) Uani 1 1 d . . . . .
C45 C 0.3743(4) 0.63970(17) 0.0798(2) 0.0250(11) Uani 1 1 d . . . . .
C46 C 0.4616(4) 0.60981(17) 0.1087(2) 0.0274(11) Uani 1 1 d . . . . .
C47 C 0.5782(4) 0.61419(18) 0.0950(3) 0.0295(11) Uani 1 1 d . . . . .
C48 C 0.6128(4) 0.65125(19) 0.0499(3) 0.0323(12) Uani 1 1 d . . . . .
C49 C 0.5314(4) 0.68336(18) 0.0207(3) 0.0303(12) Uani 1 1 d . . . . .
C50 C 0.4155(4) 0.67729(17) 0.0360(3) 0.0281(11) Uani 1 1 d . . . . .
C51 C 0.1414(4) 0.66177(17) 0.0573(2) 0.0245(11) Uani 1 1 d . . . . .
C52 C 0.1300(4) 0.65200(17) -0.0162(3) 0.0263(11) Uani 1 1 d . . . . .
C53 C 0.0398(4) 0.66831(18) -0.0605(2) 0.0305(12) Uani 1 1 d . . . . .
C54 C -0.0467(4) 0.69665(18) -0.0320(3) 0.0327(12) Uani 1 1 d . . . . .
C55 C -0.0393(4) 0.70898(17) 0.0396(3) 0.0297(11) Uani 1 1 d . . . . .
C56 C 0.0523(4) 0.69134(17) 0.0823(2) 0.0255(11) Uani 1 1 d . . . . .
C57 C 0.2469(4) 0.64569(17) 0.1926(2) 0.0252(11) Uani 1 1 d . . . . .
C58 C 0.2639(4) 0.69559(17) 0.2117(3) 0.0271(11) Uani 1 1 d . . . . .
C59 C 0.2675(4) 0.71321(19) 0.2816(3) 0.0306(12) Uani 1 1 d . . . . .
C60 C 0.2579(4) 0.6794(2) 0.3380(3) 0.0339(12) Uani 1 1 d . . . . .
C61 C 0.2479(4) 0.62951(19) 0.3226(3) 0.0323(12) Uani 1 1 d . . . . .
C62 C 0.2420(4) 0.61369(18) 0.2516(3) 0.0279(11) Uani 1 1 d . . . . .
B1 B 0.2395(5) 0.63010(19) 0.1060(3) 0.0238(12) Uani 1 1 d . . . . .
Fe1 Fe 0.89233(6) 0.38691(3) 0.36845(4) 0.02973(19) Uani 1 1 d . . . . .
Fe2 Fe 0.39780(6) 0.40642(3) 0.43873(4) 0.03095(19) Uani 1 1 d . . . . .
Si1 Si 0.66470(11) 0.39195(5) 0.34299(7) 0.0249(3) Uani 1 1 d . . . . .
Si2 Si 0.31103(12) 0.33986(5) 0.54027(8) 0.0321(3) Uani 1 1 d . . . . .
H2 H 0.3063 0.3050 0.5203 0.038 Uiso 1 1 calc R . . . .
N1 N 0.5505(3) 0.39792(13) 0.26534(19) 0.0251(9) Uani 1 1 d . . . . .
H1 H 0.4785 0.4023 0.2935 0.030 Uiso 1 1 calc R . . . .
N2 N 0.2643(3) 0.33869(15) 0.6272(2) 0.0314(10) Uani 1 1 d . . . . .
C1 C 0.7680(4) 0.33828(17) 0.3375(3) 0.0274(11) Uani 1 1 d . . . . .
C2 C 0.8195(4) 0.32300(17) 0.4065(3) 0.0324(12) Uani 1 1 d . . . . .
H2A H 0.7795 0.3195 0.4504 0.039 Uiso 1 1 calc R . . . .
C3 C 0.9393(4) 0.31407(19) 0.3974(3) 0.0388(13) Uani 1 1 d . . . . .
H3 H 0.9928 0.3034 0.4344 0.047 Uiso 1 1 calc R . . . .
C4 C 0.9668(5) 0.3234(2) 0.3251(3) 0.0409(14) Uani 1 1 d . . . . .
H4 H 1.0414 0.3205 0.3051 0.049 Uiso 1 1 calc R . . . .
C5 C 0.8632(4) 0.33791(19) 0.2872(3) 0.0344(12) Uani 1 1 d . . . . .
H5 H 0.8566 0.3467 0.2347 0.041 Uiso 1 1 calc R . . . .
C6 C 0.7754(4) 0.44245(17) 0.3587(3) 0.0300(11) Uani 1 1 d . . . . .
C7 C 0.8267(4) 0.44121(18) 0.4321(3) 0.0358(13) Uani 1 1 d . . . . .
H7 H 0.7829 0.4352 0.4772 0.043 Uiso 1 1 calc R . . . .
C8 C 0.9493(5) 0.44846(19) 0.4292(3) 0.0411(14) Uani 1 1 d . . . . .
H8 H 1.0028 0.4484 0.4692 0.049 Uiso 1 1 calc R . . . .
C9 C 0.9764(5) 0.4557(2) 0.3568(3) 0.0435(14) Uani 1 1 d . . . . .
H9 H 1.0563 0.4603 0.3383 0.052 Uiso 1 1 calc R . . . .
C10 C 0.8739(4) 0.45215(19) 0.3136(3) 0.0402(14) Uani 1 1 d . . . . .
H10 H 0.8698 0.4553 0.2597 0.048 Uiso 1 1 calc R . . . .
C11 C 0.5493(5) 0.44815(17) 0.2211(3) 0.0316(12) Uani 1 1 d . . . . .
C12 C 0.4371(5) 0.45048(18) 0.1739(3) 0.0378(13) Uani 1 1 d . . . . .
H12A H 0.3708 0.4558 0.2058 0.045 Uiso 1 1 calc R . . . .
H12B H 0.4414 0.4800 0.1416 0.045 Uiso 1 1 calc R . . . .
C13 C 0.4128(5) 0.40454(18) 0.1281(3) 0.0398(13) Uani 1 1 d . . . . .
H13A H 0.4752 0.4001 0.0930 0.048 Uiso 1 1 calc R . . . .
H13B H 0.3383 0.4087 0.1007 0.048 Uiso 1 1 calc R . . . .
C14 C 0.4068(4) 0.35854(18) 0.1768(3) 0.0334(12) Uani 1 1 d . . . . .
H14A H 0.3896 0.3287 0.1465 0.040 Uiso 1 1 calc R . . . .
H14B H 0.3418 0.3629 0.2101 0.040 Uiso 1 1 calc R . . . .
C15 C 0.5188(4) 0.34891(17) 0.2218(3) 0.0288(11) Uani 1 1 d . . . . .
C16 C 0.5454(5) 0.49112(17) 0.2765(3) 0.0351(13) Uani 1 1 d . . . . .
H16A H 0.4856 0.4840 0.3117 0.053 Uiso 1 1 calc GR . . . .
H16B H 0.5270 0.5227 0.2515 0.053 Uiso 1 1 calc GR . . . .
H16C H 0.6210 0.4940 0.3018 0.053 Uiso 1 1 calc GR . . . .
C17 C 0.6560(5) 0.4523(2) 0.1758(3) 0.0443(14) Uani 1 1 d . . . . .
H17A H 0.7213 0.4352 0.2004 0.066 Uiso 1 1 calc GR . . . .
H17B H 0.6753 0.4878 0.1690 0.066 Uiso 1 1 calc GR . . . .
H17C H 0.6405 0.4366 0.1285 0.066 Uiso 1 1 calc GR . . . .
C18 C 0.6165(4) 0.33212(19) 0.1740(3) 0.0357(13) Uani 1 1 d . . . . .
H18A H 0.6352 0.3592 0.1404 0.054 Uiso 1 1 calc GR . . . .
H18B H 0.5920 0.3023 0.1465 0.054 Uiso 1 1 calc GR . . . .
H18C H 0.6853 0.3241 0.2042 0.054 Uiso 1 1 calc GR . . . .
C19 C 0.4942(4) 0.30808(18) 0.2774(3) 0.0327(12) Uani 1 1 d . . . . .
H19A H 0.5664 0.2992 0.3037 0.049 Uiso 1 1 calc GR . . . .
H19B H 0.4627 0.2783 0.2526 0.049 Uiso 1 1 calc GR . . . .
H19C H 0.4376 0.3206 0.3116 0.049 Uiso 1 1 calc GR . . . .
C20 C 0.5733(4) 0.39090(17) 0.4243(2) 0.0273(11) Uani 1 1 d . . . . .
C21 C 0.5139(4) 0.35008(18) 0.4568(2) 0.0285(11) Uani 1 1 d . . . . .
H21 H 0.5069 0.3156 0.4356 0.034 Uiso 1 1 calc R . . . .
C22 C 0.4614(4) 0.36583(18) 0.5228(3) 0.0293(11) Uani 1 1 d . . . . .
C23 C 0.4923(4) 0.41775(19) 0.5312(3) 0.0341(12) Uani 1 1 d . . . . .
H23 H 0.4691 0.4398 0.5720 0.041 Uiso 1 1 calc R . . . .
C24 C 0.5582(4) 0.43349(19) 0.4708(3) 0.0308(12) Uani 1 1 d . . . . .
H24 H 0.5878 0.4682 0.4622 0.037 Uiso 1 1 calc R . . . .
C25 C 0.2513(4) 0.4382(2) 0.4736(3) 0.0385(13) Uani 1 1 d . . . . .
H25 H 0.2456 0.4594 0.5180 0.046 Uiso 1 1 calc R . . . .
C26 C 0.2707(4) 0.4564(2) 0.4034(3) 0.0414(14) Uani 1 1 d . . . . .
H26 H 0.2834 0.4924 0.3899 0.050 Uiso 1 1 calc R . . . .
C27 C 0.2726(4) 0.4143(2) 0.3549(3) 0.0381(13) Uani 1 1 d . . . . .
H27 H 0.2843 0.4154 0.3043 0.046 Uiso 1 1 calc R . . . .
C28 C 0.2538(4) 0.3712(2) 0.3966(3) 0.0378(13) Uani 1 1 d . . . . .
H28 H 0.2525 0.3361 0.3774 0.045 Uiso 1 1 calc R . . . .
C29 C 0.2405(4) 0.38438(19) 0.4715(3) 0.0324(12) Uani 1 1 d . . . . .
C30 C 0.1472(4) 0.35917(19) 0.6477(3) 0.0357(13) Uani 1 1 d . . . . .
C31 C 0.1033(5) 0.3317(2) 0.7142(3) 0.0387(13) Uani 1 1 d . . . . .
H31A H 0.0331 0.3491 0.7308 0.046 Uiso 1 1 calc R . . . .
H31B H 0.0803 0.2972 0.6998 0.046 Uiso 1 1 calc R . . . .
C32 C 0.1913(5) 0.3285(2) 0.7771(3) 0.0428(14) Uani 1 1 d . . . . .
H32A H 0.2166 0.3625 0.7922 0.051 Uiso 1 1 calc R . . . .
H32B H 0.1567 0.3115 0.8189 0.051 Uiso 1 1 calc R . . . .
C33 C 0.2937(5) 0.2984(2) 0.7504(3) 0.0406(14) Uani 1 1 d . . . . .
H33A H 0.2668 0.2643 0.7370 0.049 Uiso 1 1 calc R . . . .
H33B H 0.3523 0.2950 0.7903 0.049 Uiso 1 1 calc R . . . .
C34 C 0.3514(4) 0.32228(18) 0.6851(3) 0.0332(12) Uani 1 1 d . . . . .
C35 C 0.0583(5) 0.3476(2) 0.5868(3) 0.0508(16) Uani 1 1 d . . . . .
H35A H 0.0761 0.3676 0.5440 0.076 Uiso 1 1 calc GR . . . .
H35B H -0.0197 0.3560 0.6026 0.076 Uiso 1 1 calc GR . . . .
H35C H 0.0617 0.3118 0.5747 0.076 Uiso 1 1 calc GR . . . .
C36 C 0.1521(6) 0.4150(2) 0.6627(3) 0.0560(18) Uani 1 1 d . . . . .
H36A H 0.1984 0.4211 0.7072 0.084 Uiso 1 1 calc GR . . . .
H36B H 0.0732 0.4278 0.6685 0.084 Uiso 1 1 calc GR . . . .
H36C H 0.1878 0.4322 0.6222 0.084 Uiso 1 1 calc GR . . . .
C37 C 0.4291(5) 0.3654(2) 0.7108(3) 0.0413(14) Uani 1 1 d . . . . .
H37A H 0.4686 0.3797 0.6694 0.062 Uiso 1 1 calc GR . . . .
H37B H 0.4870 0.3528 0.7463 0.062 Uiso 1 1 calc GR . . . .
H37C H 0.3818 0.3913 0.7332 0.062 Uiso 1 1 calc GR . . . .
C38 C 0.4282(5) 0.2803(2) 0.6541(3) 0.0435(14) Uani 1 1 d . . . . .
H38A H 0.3786 0.2537 0.6335 0.065 Uiso 1 1 calc GR . . . .
H38B H 0.4783 0.2663 0.6928 0.065 Uiso 1 1 calc GR . . . .
H38C H 0.4763 0.2943 0.6162 0.065 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
F1 C40 1.361(5) . ?
F2 C41 1.343(6) . ?
F3 C42 1.352(6) . ?
F4 C43 1.349(6) . ?
F5 C44 1.360(5) . ?
F6 C46 1.367(5) . ?
F7 C47 1.351(5) . ?
F8 C48 1.343(5) . ?
F9 C49 1.358(5) . ?
F10 C50 1.362(5) . ?
F11 C52 1.355(5) . ?
F12 C53 1.350(5) . ?
F13 C54 1.353(6) . ?
F14 C55 1.357(5) . ?
F15 C56 1.363(5) . ?
F16 C58 1.356(5) . ?
F17 C59 1.346(5) . ?
F18 C60 1.350(5) . ?
F19 C61 1.354(5) . ?
F20 C62 1.360(5) . ?
C39 C40 1.389(6) . ?
C39 C44 1.388(6) . ?
C39 B1 1.650(7) . ?
C40 C41 1.370(7) . ?
C41 C42 1.370(8) . ?
C42 C43 1.365(8) . ?
C43 C44 1.385(7) . ?
C45 C46 1.379(7) . ?
C45 C50 1.380(6) . ?
C45 B1 1.661(7) . ?
C46 C47 1.380(7) . ?
C47 C48 1.360(7) . ?
C48 C49 1.368(7) . ?
C49 C50 1.383(7) . ?
C51 C52 1.387(6) . ?
C51 C56 1.384(6) . ?
C51 B1 1.655(7) . ?
C52 C53 1.374(7) . ?
C53 C54 1.368(7) . ?
C54 C55 1.365(7) . ?
C55 C56 1.382(7) . ?
C57 C58 1.387(6) . ?
C57 C62 1.387(6) . ?
C57 B1 1.655(7) . ?
C58 C59 1.374(6) . ?
C59 C60 1.386(7) . ?
C60 C61 1.362(7) . ?
C61 C62 1.379(7) . ?
Fe1 Si1 2.6547(15) . ?
Fe1 C1 2.002(5) . ?
Fe1 C2 2.032(5) . ?
Fe1 C3 2.079(5) . ?
Fe1 C4 2.069(5) . ?
Fe1 C5 2.010(5) . ?
Fe1 C6 2.005(5) . ?
Fe1 C7 2.026(5) . ?
Fe1 C8 2.081(5) . ?
Fe1 C9 2.085(5) . ?
Fe1 C10 2.019(5) . ?
Fe2 Si2 2.7894(16) . ?
Fe2 C20 2.090(5) . ?
Fe2 C21 2.031(5) . ?
Fe2 C22 2.014(5) . ?
Fe2 C23 2.022(5) . ?
Fe2 C24 2.055(5) . ?
Fe2 C25 2.012(5) . ?
Fe2 C26 2.071(5) . ?
Fe2 C27 2.096(5) . ?
Fe2 C28 2.040(5) . ?
Fe2 C29 2.016(5) . ?
Si1 N1 1.925(4) . ?
Si1 C1 1.865(5) . ?
Si1 C6 1.870(5) . ?
Si1 C20 1.862(5) . ?
Si2 H2 1.0000 . ?
Si2 N2 1.710(4) . ?
Si2 C22 1.903(5) . ?
Si2 C29 1.903(5) . ?
N1 H1 1.0000 . ?
N1 C11 1.568(6) . ?
N1 C15 1.571(6) . ?
N2 C30 1.515(6) . ?
N2 C34 1.511(6) . ?
C1 C2 1.449(7) . ?
C1 C5 1.458(6) . ?
C2 H2A 0.9500 . ?
C2 C3 1.417(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.419(7) . ?
C5 H5 1.0000 . ?
C6 C7 1.464(7) . ?
C6 C10 1.452(7) . ?
C7 H7 1.0000 . ?
C7 C8 1.429(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(8) . ?
C9 H9 1.0000 . ?
C9 C10 1.408(7) . ?
C10 H10 1.0000 . ?
C11 C12 1.539(7) . ?
C11 C16 1.538(6) . ?
C11 C17 1.513(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.509(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.524(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.536(7) . ?
C15 C18 1.520(6) . ?
C15 C19 1.529(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.427(6) . ?
C20 C24 1.437(7) . ?
C21 H21 1.0000 . ?
C21 C22 1.441(6) . ?
C22 C23 1.434(7) . ?
C23 H23 1.0000 . ?
C23 C24 1.432(7) . ?
C24 H24 1.0000 . ?
C25 H25 1.0000 . ?
C25 C26 1.411(7) . ?
C25 C29 1.439(7) . ?
C26 H26 1.0000 . ?
C26 C27 1.436(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.403(7) . ?
C28 H28 1.0000 . ?
C28 C29 1.440(7) . ?
C30 C31 1.529(7) . ?
C30 C35 1.530(7) . ?
C30 C36 1.512(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.522(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.522(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.532(7) . ?
C34 C37 1.523(7) . ?
C34 C38 1.547(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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
C40 C39 B1 119.3(4) . . ?
C44 C39 C40 112.8(4) . . ?
C44 C39 B1 127.4(4) . . ?
F1 C40 C39 118.8(4) . . ?
F1 C40 C41 115.5(4) . . ?
C41 C40 C39 125.6(5) . . ?
F2 C41 C40 121.5(5) . . ?
F2 C41 C42 120.2(5) . . ?
C42 C41 C40 118.2(5) . . ?
F3 C42 C41 120.6(5) . . ?
F3 C42 C43 119.4(5) . . ?
C43 C42 C41 120.0(5) . . ?
F4 C43 C42 120.6(5) . . ?
F4 C43 C44 119.9(5) . . ?
C42 C43 C44 119.5(5) . . ?
F5 C44 C39 121.0(4) . . ?
F5 C44 C43 115.1(4) . . ?
C43 C44 C39 123.8(5) . . ?
C46 C45 C50 112.7(4) . . ?
C46 C45 B1 118.4(4) . . ?
C50 C45 B1 128.6(4) . . ?
F6 C46 C45 119.0(4) . . ?
F6 C46 C47 115.3(4) . . ?
C45 C46 C47 125.7(4) . . ?
F7 C47 C46 120.7(4) . . ?
F7 C47 C48 120.7(4) . . ?
C48 C47 C46 118.6(5) . . ?
F8 C48 C47 120.9(5) . . ?
F8 C48 C49 120.1(5) . . ?
C47 C48 C49 119.0(5) . . ?
F9 C49 C48 120.2(4) . . ?
F9 C49 C50 119.7(5) . . ?
C48 C49 C50 120.1(5) . . ?
F10 C50 C45 120.7(4) . . ?
F10 C50 C49 115.6(4) . . ?
C45 C50 C49 123.8(5) . . ?
C52 C51 B1 118.7(4) . . ?
C56 C51 C52 112.6(4) . . ?
C56 C51 B1 127.6(4) . . ?
F11 C52 C51 119.4(4) . . ?
F11 C52 C53 115.6(4) . . ?
C53 C52 C51 125.0(4) . . ?
F12 C53 C52 121.1(4) . . ?
F12 C53 C54 119.5(5) . . ?
C54 C53 C52 119.4(4) . . ?
F13 C54 C53 120.5(4) . . ?
F13 C54 C55 120.7(5) . . ?
C55 C54 C53 118.8(5) . . ?
F14 C55 C54 120.0(5) . . ?
F14 C55 C56 120.1(4) . . ?
C54 C55 C56 119.8(5) . . ?
F15 C56 C51 120.9(4) . . ?
F15 C56 C55 114.7(4) . . ?
C55 C56 C51 124.4(4) . . ?
C58 C57 B1 119.3(4) . . ?
C62 C57 C58 113.4(4) . . ?
C62 C57 B1 127.3(4) . . ?
F16 C58 C57 119.7(4) . . ?
F16 C58 C59 115.8(4) . . ?
C59 C58 C57 124.5(5) . . ?
F17 C59 C58 120.3(4) . . ?
F17 C59 C60 120.7(4) . . ?
C58 C59 C60 119.1(5) . . ?
F18 C60 C59 121.1(5) . . ?
F18 C60 C61 119.9(5) . . ?
C61 C60 C59 118.9(4) . . ?
F19 C61 C60 119.8(4) . . ?
F19 C61 C62 120.3(4) . . ?
C60 C61 C62 119.9(5) . . ?
F20 C62 C57 121.2(4) . . ?
F20 C62 C61 114.7(4) . . ?
C61 C62 C57 124.0(5) . . ?
C39 B1 C45 114.1(4) . . ?
C39 B1 C51 100.6(4) . . ?
C39 B1 C57 112.3(4) . . ?
C51 B1 C45 113.1(4) . . ?
C51 B1 C57 114.4(4) . . ?
C57 B1 C45 102.9(4) . . ?
C1 Fe1 Si1 44.53(13) . . ?
C1 Fe1 C2 42.09(19) . . ?
C1 Fe1 C3 69.5(2) . . ?
C1 Fe1 C4 70.2(2) . . ?
C1 Fe1 C5 42.64(19) . . ?
C1 Fe1 C6 88.7(2) . . ?
C1 Fe1 C7 110.6(2) . . ?
C1 Fe1 C8 151.0(2) . . ?
C1 Fe1 C9 150.3(2) . . ?
C1 Fe1 C10 110.4(2) . . ?
C2 Fe1 Si1 71.77(15) . . ?
C2 Fe1 C3 40.29(19) . . ?
C2 Fe1 C4 68.3(2) . . ?
C2 Fe1 C8 126.8(2) . . ?
C2 Fe1 C9 165.7(2) . . ?
C3 Fe1 Si1 109.95(15) . . ?
C3 Fe1 C8 121.3(2) . . ?
C3 Fe1 C9 136.6(2) . . ?
C4 Fe1 Si1 113.06(15) . . ?
C4 Fe1 C3 39.6(2) . . ?
C4 Fe1 C8 136.5(2) . . ?
C4 Fe1 C9 118.5(2) . . ?
C5 Fe1 Si1 76.01(14) . . ?
C5 Fe1 C2 69.7(2) . . ?
C5 Fe1 C3 67.9(2) . . ?
C5 Fe1 C4 40.7(2) . . ?
C5 Fe1 C7 147.2(2) . . ?
C5 Fe1 C8 163.1(2) . . ?
C5 Fe1 C9 124.0(2) . . ?
C5 Fe1 C10 99.8(2) . . ?
C6 Fe1 Si1 44.68(14) . . ?
C6 Fe1 C2 111.4(2) . . ?
C6 Fe1 C3 151.7(2) . . ?
C6 Fe1 C4 148.6(2) . . ?
C6 Fe1 C5 108.4(2) . . ?
C6 Fe1 C7 42.61(19) . . ?
C6 Fe1 C8 70.6(2) . . ?
C6 Fe1 C9 69.9(2) . . ?
C6 Fe1 C10 42.29(19) . . ?
C7 Fe1 Si1 71.48(15) . . ?
C7 Fe1 C2 103.3(2) . . ?
C7 Fe1 C3 127.9(2) . . ?
C7 Fe1 C4 167.2(2) . . ?
C7 Fe1 C8 40.71(19) . . ?
C7 Fe1 C9 67.5(2) . . ?
C8 Fe1 Si1 110.48(15) . . ?
C8 Fe1 C9 39.2(2) . . ?
C9 Fe1 Si1 113.40(15) . . ?
C10 Fe1 Si1 77.24(15) . . ?
C10 Fe1 C2 148.8(2) . . ?
C10 Fe1 C3 162.6(2) . . ?
C10 Fe1 C4 123.2(2) . . ?
C10 Fe1 C7 69.1(2) . . ?
C10 Fe1 C8 67.7(2) . . ?
C10 Fe1 C9 40.1(2) . . ?
C20 Fe2 Si2 109.17(13) . . ?
C20 Fe2 C27 124.95(19) . . ?
C21 Fe2 Si2 70.60(13) . . ?
C21 Fe2 C20 40.49(18) . . ?
C21 Fe2 C24 68.2(2) . . ?
C21 Fe2 C26 169.4(2) . . ?
C21 Fe2 C27 129.1(2) . . ?
C21 Fe2 C28 104.4(2) . . ?
C22 Fe2 Si2 43.01(14) . . ?
C22 Fe2 C20 70.19(18) . . ?
C22 Fe2 C21 41.73(18) . . ?
C22 Fe2 C23 41.64(19) . . ?
C22 Fe2 C24 70.2(2) . . ?
C22 Fe2 C26 145.8(2) . . ?
C22 Fe2 C27 148.4(2) . . ?
C22 Fe2 C28 108.7(2) . . ?
C22 Fe2 C29 85.5(2) . . ?
C23 Fe2 Si2 73.76(15) . . ?
C23 Fe2 C20 68.82(19) . . ?
C23 Fe2 C21 68.6(2) . . ?
C23 Fe2 C24 41.11(19) . . ?
C23 Fe2 C26 121.9(2) . . ?
C23 Fe2 C27 162.1(2) . . ?
C23 Fe2 C28 143.4(2) . . ?
C24 Fe2 Si2 111.46(14) . . ?
C24 Fe2 C20 40.56(18) . . ?
C24 Fe2 C26 119.2(2) . . ?
C24 Fe2 C27 140.5(2) . . ?
C25 Fe2 Si2 74.34(15) . . ?
C25 Fe2 C20 161.6(2) . . ?
C25 Fe2 C21 144.4(2) . . ?
C25 Fe2 C22 105.5(2) . . ?
C25 Fe2 C23 95.8(2) . . ?
C25 Fe2 C24 121.1(2) . . ?
C25 Fe2 C26 40.4(2) . . ?
C25 Fe2 C27 68.2(2) . . ?
C25 Fe2 C28 68.6(2) . . ?
C25 Fe2 C29 41.9(2) . . ?
C26 Fe2 Si2 110.90(15) . . ?
C26 Fe2 C20 139.9(2) . . ?
C26 Fe2 C27 40.3(2) . . ?
C27 Fe2 Si2 107.99(15) . . ?
C28 Fe2 Si2 70.18(15) . . ?
C28 Fe2 C20 129.8(2) . . ?
C28 Fe2 C24 170.3(2) . . ?
C28 Fe2 C26 67.4(2) . . ?
C28 Fe2 C27 39.6(2) . . ?
C29 Fe2 Si2 43.02(14) . . ?
C29 Fe2 C20 149.72(19) . . ?
C29 Fe2 C21 109.2(2) . . ?
C29 Fe2 C23 104.8(2) . . ?
C29 Fe2 C24 145.6(2) . . ?
C29 Fe2 C26 69.4(2) . . ?
C29 Fe2 C27 69.3(2) . . ?
C29 Fe2 C28 41.59(19) . . ?
N1 Si1 Fe1 141.82(13) . . ?
C1 Si1 Fe1 48.83(15) . . ?
C1 Si1 N1 116.47(19) . . ?
C1 Si1 C6 97.2(2) . . ?
C6 Si1 Fe1 48.91(14) . . ?
C6 Si1 N1 120.29(19) . . ?
C20 Si1 Fe1 115.85(15) . . ?
C20 Si1 N1 102.31(19) . . ?
C20 Si1 C1 114.2(2) . . ?
C20 Si1 C6 106.6(2) . . ?
Fe2 Si2 H2 111.0 . . ?
N2 Si2 Fe2 140.68(15) . . ?
N2 Si2 H2 108.3 . . ?
N2 Si2 C22 118.7(2) . . ?
N2 Si2 C29 120.0(2) . . ?
C22 Si2 Fe2 46.21(15) . . ?
C22 Si2 H2 108.3 . . ?
C22 Si2 C29 91.9(2) . . ?
C29 Si2 Fe2 46.27(15) . . ?
C29 Si2 H2 108.3 . . ?
Si1 N1 H1 100.3 . . ?
C11 N1 Si1 117.1(3) . . ?
C11 N1 H1 100.3 . . ?
C11 N1 C15 116.3(3) . . ?
C15 N1 Si1 117.2(3) . . ?
C15 N1 H1 100.3 . . ?
C30 N2 Si2 122.5(3) . . ?
C34 N2 Si2 116.8(3) . . ?
C34 N2 C30 120.3(4) . . ?
Si1 C1 Fe1 86.65(19) . . ?
C2 C1 Fe1 70.1(3) . . ?
C2 C1 Si1 114.3(3) . . ?
C2 C1 C5 105.3(4) . . ?
C5 C1 Fe1 69.0(3) . . ?
C5 C1 Si1 122.3(4) . . ?
Fe1 C2 H2A 126.4 . . ?
C1 C2 Fe1 67.8(3) . . ?
C1 C2 H2A 125.8 . . ?
C3 C2 Fe1 71.6(3) . . ?
C3 C2 C1 108.5(5) . . ?
C3 C2 H2A 125.8 . . ?
Fe1 C3 H3 128.4 . . ?
C2 C3 Fe1 68.1(3) . . ?
C2 C3 H3 125.3 . . ?
C4 C3 Fe1 69.8(3) . . ?
C4 C3 C2 109.3(5) . . ?
C4 C3 H3 125.3 . . ?
Fe1 C4 H4 127.5 . . ?
C3 C4 Fe1 70.6(3) . . ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 107.9(5) . . ?
C5 C4 Fe1 67.4(3) . . ?
C5 C4 H4 126.0 . . ?
Fe1 C5 H5 125.5 . . ?
C1 C5 Fe1 68.4(3) . . ?
C1 C5 H5 125.5 . . ?
C4 C5 Fe1 71.9(3) . . ?
C4 C5 C1 109.0(5) . . ?
C4 C5 H5 125.5 . . ?
Si1 C6 Fe1 86.41(19) . . ?
C7 C6 Fe1 69.5(3) . . ?
C7 C6 Si1 112.5(3) . . ?
C10 C6 Fe1 69.4(3) . . ?
C10 C6 Si1 125.5(4) . . ?
C10 C6 C7 103.7(4) . . ?
Fe1 C7 H7 125.3 . . ?
C6 C7 Fe1 67.9(3) . . ?
C6 C7 H7 125.3 . . ?
C8 C7 Fe1 71.7(3) . . ?
C8 C7 C6 109.4(5) . . ?
C8 C7 H7 125.3 . . ?
Fe1 C8 H8 127.3 . . ?
C7 C8 Fe1 67.5(3) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 Fe1 70.5(3) . . ?
C9 C8 C7 107.8(5) . . ?
C9 C8 H8 126.1 . . ?
Fe1 C9 H9 125.4 . . ?
C8 C9 Fe1 70.3(3) . . ?
C8 C9 H9 125.4 . . ?
C8 C9 C10 109.0(5) . . ?
C10 C9 Fe1 67.4(3) . . ?
C10 C9 H9 125.4 . . ?
Fe1 C10 H10 124.9 . . ?
C6 C10 Fe1 68.3(3) . . ?
C6 C10 H10 124.9 . . ?
C9 C10 Fe1 72.5(3) . . ?
C9 C10 C6 110.1(5) . . ?
C9 C10 H10 124.9 . . ?
C12 C11 N1 108.9(4) . . ?
C16 C11 N1 106.6(4) . . ?
C16 C11 C12 107.9(4) . . ?
C17 C11 N1 110.9(4) . . ?
C17 C11 C12 111.5(4) . . ?
C17 C11 C16 110.8(4) . . ?
C11 C12 H12A 108.5 . . ?
C11 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 C11 115.1(4) . . ?
C13 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
C12 C13 C14 109.3(4) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C13 C14 C15 113.7(4) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C14 C15 N1 108.5(4) . . ?
C18 C15 N1 112.2(4) . . ?
C18 C15 C14 111.1(4) . . ?
C18 C15 C19 109.8(4) . . ?
C19 C15 N1 106.9(4) . . ?
C19 C15 C14 108.2(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 Fe2 132.3(2) . . ?
C21 C20 Fe2 67.5(3) . . ?
C21 C20 Si1 129.9(4) . . ?
C21 C20 C24 106.3(4) . . ?
C24 C20 Fe2 68.4(3) . . ?
C24 C20 Si1 123.6(4) . . ?
Fe2 C21 H21 124.6 . . ?
C20 C21 Fe2 72.0(3) . . ?
C20 C21 H21 124.6 . . ?
C20 C21 C22 110.8(4) . . ?
C22 C21 Fe2 68.5(3) . . ?
C22 C21 H21 124.6 . . ?
Si2 C22 Fe2 90.8(2) . . ?
C21 C22 Fe2 69.8(3) . . ?
C21 C22 Si2 116.5(4) . . ?
C23 C22 Fe2 69.5(3) . . ?
C23 C22 Si2 123.8(4) . . ?
C23 C22 C21 105.2(4) . . ?
Fe2 C23 H23 125.2 . . ?
C22 C23 Fe2 68.9(3) . . ?
C22 C23 H23 125.2 . . ?
C24 C23 Fe2 70.7(3) . . ?
C24 C23 C22 109.5(4) . . ?
C24 C23 H23 125.2 . . ?
Fe2 C24 H24 125.9 . . ?
C20 C24 Fe2 71.0(3) . . ?
C20 C24 H24 125.9 . . ?
C23 C24 Fe2 68.2(3) . . ?
C23 C24 C20 108.2(4) . . ?
C23 C24 H24 125.9 . . ?
Fe2 C25 H25 125.3 . . ?
C26 C25 Fe2 72.0(3) . . ?
C26 C25 H25 125.3 . . ?
C26 C25 C29 109.5(5) . . ?
C29 C25 Fe2 69.2(3) . . ?
C29 C25 H25 125.3 . . ?
Fe2 C26 H26 125.9 . . ?
C25 C26 Fe2 67.5(3) . . ?
C25 C26 H26 125.9 . . ?
C25 C26 C27 108.2(5) . . ?
C27 C26 Fe2 70.8(3) . . ?
C27 C26 H26 125.9 . . ?
Fe2 C27 H27 128.0 . . ?
C26 C27 Fe2 68.9(3) . . ?
C26 C27 H27 126.6 . . ?
C28 C27 Fe2 68.0(3) . . ?
C28 C27 C26 106.9(5) . . ?
C28 C27 H27 126.6 . . ?
Fe2 C28 H28 124.7 . . ?
C27 C28 Fe2 72.3(3) . . ?
C27 C28 H28 124.7 . . ?
C27 C28 C29 110.6(5) . . ?
C29 C28 Fe2 68.3(3) . . ?
C29 C28 H28 124.7 . . ?
Si2 C29 Fe2 90.7(2) . . ?
C25 C29 Fe2 68.9(3) . . ?
C25 C29 Si2 124.5(4) . . ?
C25 C29 C28 104.9(4) . . ?
C28 C29 Fe2 70.1(3) . . ?
C28 C29 Si2 115.8(4) . . ?
N2 C30 C31 110.4(4) . . ?
N2 C30 C35 109.0(4) . . ?
C31 C30 C35 105.4(4) . . ?
C36 C30 N2 111.8(4) . . ?
C36 C30 C31 109.5(4) . . ?
C36 C30 C35 110.7(5) . . ?
C30 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 C30 114.4(4) . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C31 C32 H32A 110.4 . . ?
C31 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
C33 C32 C31 106.7(4) . . ?
C33 C32 H32A 110.4 . . ?
C33 C32 H32B 110.4 . . ?
C32 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
C32 C33 C34 113.4(4) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
N2 C34 C33 112.6(4) . . ?
N2 C34 C37 112.0(4) . . ?
N2 C34 C38 108.7(4) . . ?
C33 C34 C38 105.0(4) . . ?
C37 C34 C33 109.4(4) . . ?
C37 C34 C38 108.8(4) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C40 C41 F2 -0.7(7) . . . . ?
F1 C40 C41 C42 178.2(4) . . . . ?
F2 C41 C42 F3 0.3(8) . . . . ?
F2 C41 C42 C43 179.3(5) . . . . ?
F3 C42 C43 F4 0.4(8) . . . . ?
F3 C42 C43 C44 178.9(4) . . . . ?
F4 C43 C44 F5 -1.0(7) . . . . ?
F4 C43 C44 C39 179.7(4) . . . . ?
F6 C46 C47 F7 0.3(6) . . . . ?
F6 C46 C47 C48 -179.9(4) . . . . ?
F7 C47 C48 F8 1.1(7) . . . . ?
F7 C47 C48 C49 -179.0(4) . . . . ?
F8 C48 C49 F9 -0.5(7) . . . . ?
F8 C48 C49 C50 178.4(4) . . . . ?
F9 C49 C50 F10 -1.1(6) . . . . ?
F9 C49 C50 C45 178.6(4) . . . . ?
F11 C52 C53 F12 0.6(6) . . . . ?
F11 C52 C53 C54 178.6(4) . . . . ?
F12 C53 C54 F13 0.1(7) . . . . ?
F12 C53 C54 C55 179.7(4) . . . . ?
F13 C54 C55 F14 -1.3(7) . . . . ?
F13 C54 C55 C56 177.3(4) . . . . ?
F14 C55 C56 F15 1.2(6) . . . . ?
F14 C55 C56 C51 179.7(4) . . . . ?
F16 C58 C59 F17 1.2(7) . . . . ?
F16 C58 C59 C60 -179.0(4) . . . . ?
F17 C59 C60 F18 -0.5(7) . . . . ?
F17 C59 C60 C61 -178.8(4) . . . . ?
F18 C60 C61 F19 -0.3(7) . . . . ?
F18 C60 C61 C62 178.7(4) . . . . ?
F19 C61 C62 F20 -0.9(7) . . . . ?
F19 C61 C62 C57 179.8(4) . . . . ?
C39 C40 C41 F2 179.2(5) . . . . ?
C39 C40 C41 C42 -1.9(8) . . . . ?
C40 C39 C44 F5 178.5(4) . . . . ?
C40 C39 C44 C43 -2.3(7) . . . . ?
C40 C39 B1 C45 172.8(4) . . . . ?
C40 C39 B1 C51 -65.8(5) . . . . ?
C40 C39 B1 C57 56.2(6) . . . . ?
C40 C41 C42 F3 -178.6(4) . . . . ?
C40 C41 C42 C43 0.4(8) . . . . ?
C41 C42 C43 F4 -178.7(5) . . . . ?
C41 C42 C43 C44 -0.1(8) . . . . ?
C42 C43 C44 F5 -179.6(4) . . . . ?
C42 C43 C44 C39 1.2(8) . . . . ?
C44 C39 C40 F1 -177.4(4) . . . . ?
C44 C39 C40 C41 2.7(7) . . . . ?
C44 C39 B1 C45 -16.3(7) . . . . ?
C44 C39 B1 C51 105.0(5) . . . . ?
C44 C39 B1 C57 -132.9(5) . . . . ?
C45 C46 C47 F7 -179.0(4) . . . . ?
C45 C46 C47 C48 0.8(7) . . . . ?
C46 C45 C50 F10 -178.2(4) . . . . ?
C46 C45 C50 C49 2.1(7) . . . . ?
C46 C45 B1 C39 -56.3(6) . . . . ?
C46 C45 B1 C51 -170.4(4) . . . . ?
C46 C45 B1 C57 65.7(5) . . . . ?
C46 C47 C48 F8 -178.7(4) . . . . ?
C46 C47 C48 C49 1.2(7) . . . . ?
C47 C48 C49 F9 179.6(4) . . . . ?
C47 C48 C49 C50 -1.4(7) . . . . ?
C48 C49 C50 F10 179.9(4) . . . . ?
C48 C49 C50 C45 -0.4(7) . . . . ?
C50 C45 C46 F6 178.4(4) . . . . ?
C50 C45 C46 C47 -2.4(7) . . . . ?
C50 C45 B1 C39 129.9(5) . . . . ?
C50 C45 B1 C51 15.7(7) . . . . ?
C50 C45 B1 C57 -108.2(5) . . . . ?
C51 C52 C53 F12 -177.7(4) . . . . ?
C51 C52 C53 C54 0.4(7) . . . . ?
C52 C51 C56 F15 179.1(4) . . . . ?
C52 C51 C56 C55 0.7(7) . . . . ?
C52 C51 B1 C39 -60.5(5) . . . . ?
C52 C51 B1 C45 61.5(5) . . . . ?
C52 C51 B1 C57 178.9(4) . . . . ?
C52 C53 C54 F13 -178.0(4) . . . . ?
C52 C53 C54 C55 1.6(7) . . . . ?
C53 C54 C55 F14 179.2(4) . . . . ?
C53 C54 C55 C56 -2.3(7) . . . . ?
C54 C55 C56 F15 -177.4(4) . . . . ?
C54 C55 C56 C51 1.1(7) . . . . ?
C56 C51 C52 F11 -179.7(4) . . . . ?
C56 C51 C52 C53 -1.5(7) . . . . ?
C56 C51 B1 C39 106.7(5) . . . . ?
C56 C51 B1 C45 -131.2(5) . . . . ?
C56 C51 B1 C57 -13.8(7) . . . . ?
C57 C58 C59 F17 -177.3(4) . . . . ?
C57 C58 C59 C60 2.5(8) . . . . ?
C58 C57 C62 F20 -176.4(4) . . . . ?
C58 C57 C62 C61 2.8(7) . . . . ?
C58 C57 B1 C39 -168.1(4) . . . . ?
C58 C57 B1 C45 68.7(5) . . . . ?
C58 C57 B1 C51 -54.3(6) . . . . ?
C58 C59 C60 F18 179.7(4) . . . . ?
C58 C59 C60 C61 1.5(7) . . . . ?
C59 C60 C61 F19 177.9(4) . . . . ?
C59 C60 C61 C62 -3.0(8) . . . . ?
C60 C61 C62 F20 -179.9(4) . . . . ?
C60 C61 C62 C57 0.8(8) . . . . ?
C62 C57 C58 F16 177.1(4) . . . . ?
C62 C57 C58 C59 -4.5(7) . . . . ?
C62 C57 B1 C39 14.3(7) . . . . ?
C62 C57 B1 C45 -108.8(5) . . . . ?
C62 C57 B1 C51 128.1(5) . . . . ?
B1 C39 C40 F1 -5.3(6) . . . . ?
B1 C39 C40 C41 174.8(5) . . . . ?
B1 C39 C44 F5 7.1(7) . . . . ?
B1 C39 C44 C43 -173.6(5) . . . . ?
B1 C45 C46 F6 3.6(6) . . . . ?
B1 C45 C46 C47 -177.2(4) . . . . ?
B1 C45 C50 F10 -4.0(7) . . . . ?
B1 C45 C50 C49 176.3(4) . . . . ?
B1 C51 C52 F11 -10.6(6) . . . . ?
B1 C51 C52 C53 167.6(4) . . . . ?
B1 C51 C56 F15 11.2(7) . . . . ?
B1 C51 C56 C55 -167.1(4) . . . . ?
B1 C57 C58 F16 -0.8(6) . . . . ?
B1 C57 C58 C59 177.6(4) . . . . ?
B1 C57 C62 F20 1.3(7) . . . . ?
B1 C57 C62 C61 -179.5(4) . . . . ?
Fe1 Si1 C1 C2 66.4(3) . . . . ?
Fe1 Si1 C1 C5 -62.5(4) . . . . ?
Fe1 Si1 C6 C7 -66.0(3) . . . . ?
Fe1 Si1 C6 C10 61.4(4) . . . . ?
Fe1 Si1 C20 Fe2 167.3(2) . . . . ?
Fe1 Si1 C20 C21 -97.6(4) . . . . ?
Fe1 Si1 C20 C24 76.8(4) . . . . ?
Fe1 C1 C2 C3 -60.3(3) . . . . ?
Fe1 C1 C5 C4 60.6(4) . . . . ?
Fe1 C2 C3 C4 -57.6(4) . . . . ?
Fe1 C3 C4 C5 -57.2(4) . . . . ?
Fe1 C4 C5 C1 -58.5(3) . . . . ?
Fe1 C6 C7 C8 59.9(4) . . . . ?
Fe1 C6 C10 C9 -60.6(4) . . . . ?
Fe1 C7 C8 C9 59.3(4) . . . . ?
Fe1 C8 C9 C10 56.3(4) . . . . ?
Fe1 C9 C10 C6 58.1(4) . . . . ?
Fe2 Si2 N2 C30 75.4(4) . . . . ?
Fe2 Si2 N2 C34 -97.0(4) . . . . ?
Fe2 C20 C21 C22 -57.6(3) . . . . ?
Fe2 C20 C24 C23 58.2(3) . . . . ?
Fe2 C21 C22 Si2 80.4(3) . . . . ?
Fe2 C21 C22 C23 -60.8(3) . . . . ?
Fe2 C22 C23 C24 -59.2(4) . . . . ?
Fe2 C23 C24 C20 -59.9(3) . . . . ?
Fe2 C25 C26 C27 59.3(4) . . . . ?
Fe2 C25 C29 Si2 75.6(4) . . . . ?
Fe2 C25 C29 C28 -61.3(3) . . . . ?
Fe2 C26 C27 C28 57.6(4) . . . . ?
Fe2 C27 C28 C29 57.7(4) . . . . ?
Fe2 C28 C29 Si2 -80.8(3) . . . . ?
Fe2 C28 C29 C25 60.5(3) . . . . ?
Si1 N1 C11 C12 -167.5(3) . . . . ?
Si1 N1 C11 C16 -51.3(5) . . . . ?
Si1 N1 C11 C17 69.4(5) . . . . ?
Si1 N1 C15 C14 165.6(3) . . . . ?
Si1 N1 C15 C18 -71.3(4) . . . . ?
Si1 N1 C15 C19 49.1(4) . . . . ?
Si1 C1 C2 Fe1 -76.6(3) . . . . ?
Si1 C1 C2 C3 -136.9(4) . . . . ?
Si1 C1 C5 Fe1 71.5(3) . . . . ?
Si1 C1 C5 C4 132.2(4) . . . . ?
Si1 C6 C7 Fe1 76.9(3) . . . . ?
Si1 C6 C7 C8 136.8(4) . . . . ?
Si1 C6 C10 Fe1 -69.5(4) . . . . ?
Si1 C6 C10 C9 -130.1(4) . . . . ?
Si1 C20 C21 Fe2 -127.2(4) . . . . ?
Si1 C20 C21 C22 175.2(4) . . . . ?
Si1 C20 C24 Fe2 127.4(3) . . . . ?
Si1 C20 C24 C23 -174.4(3) . . . . ?
Si2 N2 C30 C31 152.0(4) . . . . ?
Si2 N2 C30 C35 36.7(5) . . . . ?
Si2 N2 C30 C36 -85.9(5) . . . . ?
Si2 N2 C34 C33 -152.4(3) . . . . ?
Si2 N2 C34 C37 83.8(4) . . . . ?
Si2 N2 C34 C38 -36.4(5) . . . . ?
Si2 C22 C23 Fe2 -76.5(3) . . . . ?
Si2 C22 C23 C24 -135.7(4) . . . . ?
N1 Si1 C1 Fe1 136.98(16) . . . . ?
N1 Si1 C1 C2 -156.6(3) . . . . ?
N1 Si1 C1 C5 74.5(4) . . . . ?
N1 Si1 C6 Fe1 -134.31(17) . . . . ?
N1 Si1 C6 C7 159.7(3) . . . . ?
N1 Si1 C6 C10 -72.9(5) . . . . ?
N1 Si1 C20 Fe2 -11.7(4) . . . . ?
N1 Si1 C20 C21 83.4(5) . . . . ?
N1 Si1 C20 C24 -102.2(4) . . . . ?
N1 C11 C12 C13 -51.2(6) . . . . ?
N2 C30 C31 C32 49.9(6) . . . . ?
C1 Si1 C6 Fe1 -7.9(2) . . . . ?
C1 Si1 C6 C7 -73.9(4) . . . . ?
C1 Si1 C6 C10 53.6(5) . . . . ?
C1 Si1 C20 Fe2 -138.4(3) . . . . ?
C1 Si1 C20 C21 -43.3(5) . . . . ?
C1 Si1 C20 C24 131.1(4) . . . . ?
C1 C2 C3 Fe1 58.0(3) . . . . ?
C1 C2 C3 C4 0.4(6) . . . . ?
C2 C1 C5 Fe1 -61.1(3) . . . . ?
C2 C1 C5 C4 -0.5(5) . . . . ?
C2 C3 C4 Fe1 56.6(4) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C3 C4 C5 Fe1 59.2(4) . . . . ?
C3 C4 C5 C1 0.7(6) . . . . ?
C5 C1 C2 Fe1 60.4(3) . . . . ?
C5 C1 C2 C3 0.0(5) . . . . ?
C6 Si1 C1 Fe1 7.9(2) . . . . ?
C6 Si1 C1 C2 74.2(4) . . . . ?
C6 Si1 C1 C5 -54.6(4) . . . . ?
C6 Si1 C20 Fe2 115.5(3) . . . . ?
C6 Si1 C20 C21 -149.4(4) . . . . ?
C6 Si1 C20 C24 25.0(5) . . . . ?
C6 C7 C8 Fe1 -57.6(3) . . . . ?
C6 C7 C8 C9 1.7(6) . . . . ?
C7 C6 C10 Fe1 61.5(3) . . . . ?
C7 C6 C10 C9 0.8(6) . . . . ?
C7 C8 C9 Fe1 -57.4(4) . . . . ?
C7 C8 C9 C10 -1.1(6) . . . . ?
C8 C9 C10 Fe1 -58.0(4) . . . . ?
C8 C9 C10 C6 0.2(6) . . . . ?
C10 C6 C7 Fe1 -61.4(3) . . . . ?
C10 C6 C7 C8 -1.5(5) . . . . ?
C11 N1 C15 C14 -48.9(5) . . . . ?
C11 N1 C15 C18 74.3(5) . . . . ?
C11 N1 C15 C19 -165.3(4) . . . . ?
C11 C12 C13 C14 57.8(6) . . . . ?
C12 C13 C14 C15 -59.4(6) . . . . ?
C13 C14 C15 N1 54.4(5) . . . . ?
C13 C14 C15 C18 -69.4(5) . . . . ?
C13 C14 C15 C19 170.0(4) . . . . ?
C15 N1 C11 C12 46.9(5) . . . . ?
C15 N1 C11 C16 163.1(4) . . . . ?
C15 N1 C11 C17 -76.1(5) . . . . ?
C16 C11 C12 C13 -166.5(4) . . . . ?
C17 C11 C12 C13 71.6(6) . . . . ?
C20 Si1 C1 Fe1 -104.0(2) . . . . ?
C20 Si1 C1 C2 -37.6(4) . . . . ?
C20 Si1 C1 C5 -166.5(4) . . . . ?
C20 Si1 C6 Fe1 110.1(2) . . . . ?
C20 Si1 C6 C7 44.1(4) . . . . ?
C20 Si1 C6 C10 171.6(4) . . . . ?
C20 C21 C22 Fe2 59.7(3) . . . . ?
C20 C21 C22 Si2 140.0(4) . . . . ?
C20 C21 C22 C23 -1.2(5) . . . . ?
C21 C20 C24 Fe2 -57.1(3) . . . . ?
C21 C20 C24 C23 1.1(5) . . . . ?
C21 C22 C23 Fe2 61.0(3) . . . . ?
C21 C22 C23 C24 1.8(5) . . . . ?
C22 Si2 N2 C30 130.2(4) . . . . ?
C22 Si2 N2 C34 -42.2(4) . . . . ?
C22 C23 C24 Fe2 58.1(3) . . . . ?
C22 C23 C24 C20 -1.9(6) . . . . ?
C24 C20 C21 Fe2 57.7(3) . . . . ?
C24 C20 C21 C22 0.1(5) . . . . ?
C25 C26 C27 Fe2 -57.3(4) . . . . ?
C25 C26 C27 C28 0.2(6) . . . . ?
C26 C25 C29 Fe2 61.1(4) . . . . ?
C26 C25 C29 Si2 136.6(4) . . . . ?
C26 C25 C29 C28 -0.2(6) . . . . ?
C26 C27 C28 Fe2 -58.1(4) . . . . ?
C26 C27 C28 C29 -0.4(6) . . . . ?
C27 C28 C29 Fe2 -60.1(4) . . . . ?
C27 C28 C29 Si2 -140.9(4) . . . . ?
C27 C28 C29 C25 0.4(6) . . . . ?
C29 Si2 N2 C30 19.1(5) . . . . ?
C29 Si2 N2 C34 -153.3(3) . . . . ?
C29 C25 C26 Fe2 -59.3(3) . . . . ?
C29 C25 C26 C27 0.0(6) . . . . ?
C30 N2 C34 C33 35.1(6) . . . . ?
C30 N2 C34 C37 -88.7(5) . . . . ?
C30 N2 C34 C38 151.0(4) . . . . ?
C30 C31 C32 C33 -62.2(6) . . . . ?
C31 C32 C33 C34 59.7(6) . . . . ?
C32 C33 C34 N2 -46.9(6) . . . . ?
C32 C33 C34 C37 78.4(6) . . . . ?
C32 C33 C34 C38 -165.0(5) . . . . ?
C34 N2 C30 C31 -35.9(6) . . . . ?
C34 N2 C30 C35 -151.2(4) . . . . ?
C34 N2 C30 C36 86.2(6) . . . . ?
C35 C30 C31 C32 167.4(5) . . . . ?
C36 C30 C31 C32 -73.5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_testo1
_database_code_depnum_ccdc_archive 'CCDC 1589410'
_audit_update_record             
;
2017-12-05 deposited with the CCDC.
2018-01-23 downloaded from the CCDC.
;
_audit_creation_date             2016-01-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H18 Fe N6, 2(B C24 F20)'
_chemical_formula_sum            'C60 H18 B2 F40 Fe N6'
_chemical_formula_weight         1660.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   17.9405(3)
_cell_length_b                   24.5421(4)
_cell_length_c                   14.0694(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6194.72(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.59
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0500 before and 0.0427 after correction.
The Ratio of minimum to maximum transmission is 0.9064.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48712
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.764
_diffrn_reflns_theta_min         1.659
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5713
_reflns_number_total             6747
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_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     516
_refine_ls_number_reflns         6747
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.038
_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)+(0.0283P)²+3.7220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0713
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H22A(0.5) H22B(0.5) H22C(0.5) H25A(0.5) H25B(0.5) H25C(0.5)
 H25D(0.5) H25E(0.5) H25F(0.5) H8A(0.5) H8B(0.5) H8C(0.5)
3.a Idealised Me refined as rotating group:
 C93(H93A,H93B,H93C), C224(H22A,H22B,H22C), C250(H25A,H25B,H25C), C255(H25D,
 H25E,H25F), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Fe2 Fe 0.06061(2) 0.2500 0.64038(2) 0.02089(8) Uani 1 2 d S T P . .
F8 F 0.24054(5) 0.66511(4) 0.68991(7) 0.0237(2) Uani 1 1 d . . . . .
F13 F 0.05450(5) 0.62006(4) 0.90906(7) 0.0266(2) Uani 1 1 d . . . . .
F21 F 0.34080(5) 0.50783(4) 0.82106(6) 0.0247(2) Uani 1 1 d . . . . .
F29 F 0.15476(5) 0.60343(4) 0.54056(6) 0.0255(2) Uani 1 1 d . . . . .
F41 F 0.41433(5) 0.56988(4) 0.51827(6) 0.0229(2) Uani 1 1 d . . . . .
F45 F 0.28171(6) 0.63672(4) 0.25708(7) 0.0301(2) Uani 1 1 d . . . . .
F53 F 0.18278(5) 0.48020(4) 0.75374(7) 0.0248(2) Uani 1 1 d . . . . .
F58 F 0.44517(5) 0.54342(4) 0.94066(6) 0.0312(2) Uani 1 1 d . . . . .
F68 F 0.42651(5) 0.48032(4) 0.66574(6) 0.0241(2) Uani 1 1 d . . . . .
F78 F 0.17722(5) 0.49144(4) 0.55698(6) 0.0231(2) Uani 1 1 d . . . . .
F84 F 0.51658(6) 0.63942(5) 0.90728(8) 0.0385(3) Uani 1 1 d . . . . .
F95 F 0.41277(5) 0.60777(4) 0.34049(7) 0.0282(2) Uani 1 1 d . . . . .
F10 F 0.18507(5) 0.38773(4) 0.50008(7) 0.0294(2) Uani 1 1 d . . . . .
F11 F 0.13794(5) 0.69570(4) 0.81480(7) 0.0281(2) Uani 1 1 d . . . . .
F1 F 0.07901(5) 0.51211(4) 0.87478(7) 0.0283(2) Uani 1 1 d . . . . .
F12 F 0.31102(6) 0.32848(4) 0.53039(7) 0.0304(2) Uani 1 1 d . . . . .
F2 F 0.38587(5) 0.66132(4) 0.62354(7) 0.0260(2) Uani 1 1 d . . . . .
F3 F 0.42973(5) 0.37627(4) 0.61765(7) 0.0294(2) Uani 1 1 d . . . . .
F15 F 0.15374(5) 0.63488(4) 0.36081(7) 0.0307(2) Uani 1 1 d . . . . .
F4 F 0.48519(5) 0.69633(4) 0.74640(8) 0.0367(3) Uani 1 1 d . . . . .
N4 N -0.04831(11) 0.2500 0.57159(14) 0.0254(4) Uani 1 2 d S T P . .
N6 N 0.10806(11) 0.2500 0.49812(15) 0.0266(4) Uani 1 2 d S T P . .
N10 N 0.17495(11) 0.2500 0.68747(15) 0.0282(5) Uani 1 2 d S T P . .
N14 N 0.05199(8) 0.33619(6) 0.64024(10) 0.0252(3) Uani 1 1 d . . . . .
N24 N 0.02330(12) 0.2500 0.78823(15) 0.0297(5) Uani 1 2 d S T P . .
C29 C 0.10632(8) 0.60413(7) 0.84593(11) 0.0205(3) Uani 1 1 d . . . . .
C40 C 0.28545(8) 0.58548(6) 0.54045(11) 0.0182(3) Uani 1 1 d . . . . .
C41 C 0.22114(8) 0.60271(6) 0.49484(11) 0.0203(3) Uani 1 1 d . . . . .
C51 C 0.21779(8) 0.57089(6) 0.71378(10) 0.0176(3) Uani 1 1 d . . . . .
C62 C 0.14831(8) 0.64237(6) 0.79829(11) 0.0204(3) Uani 1 1 d . . . . .
C64 C 0.20159(8) 0.62510(6) 0.73437(11) 0.0194(3) Uani 1 1 d . . . . .
C76 C 0.17381(8) 0.53462(6) 0.76445(11) 0.0187(3) Uani 1 1 d . . . . .
C89 C 0.46648(9) 0.62040(7) 0.84461(12) 0.0266(4) Uani 1 1 d . . . . .
C93 C 0.01558(10) 0.43809(7) 0.64995(12) 0.0274(4) Uani 1 1 d . . . . .
H93A H -0.0295 0.4441 0.6146 0.041 Uiso 1 1 calc GR . . . .
H93B H 0.0548 0.4601 0.6239 0.041 Uiso 1 1 calc GR . . . .
H93C H 0.0077 0.4478 0.7153 0.041 Uiso 1 1 calc GR . . . .
C97 C 0.11911(8) 0.54995(7) 0.82881(11) 0.0206(3) Uani 1 1 d . . . . .
C101 C 0.24418(9) 0.41122(7) 0.54277(11) 0.0215(3) Uani 1 1 d . . . . .
C105 C 0.34872(8) 0.58734(6) 0.48312(11) 0.0188(3) Uani 1 1 d . . . . .
C127 C 0.42975(9) 0.57216(7) 0.86155(11) 0.0238(3) Uani 1 1 d . . . . .
C131 C 0.37687(8) 0.55447(7) 0.79757(11) 0.0207(3) Uani 1 1 d . . . . .
C135 C 0.30767(9) 0.38107(6) 0.55805(11) 0.0224(3) Uani 1 1 d . . . . .
C149 C 0.03639(9) 0.38099(7) 0.64393(11) 0.0215(3) Uani 1 1 d . . . . .
C154 C 0.45027(9) 0.64880(7) 0.76343(13) 0.0259(4) Uani 1 1 d . . . . .
C156 C 0.29990(8) 0.49167(6) 0.61861(10) 0.0176(3) Uani 1 1 d . . . . .
C163 C 0.21894(9) 0.62002(6) 0.40138(12) 0.0225(3) Uani 1 1 d . . . . .
C179 C 0.39789(8) 0.62919(7) 0.70006(11) 0.0214(3) Uani 1 1 d . . . . .
C185 C 0.35918(8) 0.58082(6) 0.71295(11) 0.0191(3) Uani 1 1 d . . . . .
C193 C 0.28331(9) 0.62159(6) 0.34906(11) 0.0223(3) Uani 1 1 d . . . . .
C204 C 0.23697(14) 0.2500 0.70323(17) 0.0259(5) Uani 1 2 d S T P . .
C205 C 0.24166(8) 0.46456(6) 0.57294(11) 0.0191(3) Uani 1 1 d . . . . .
C211 C 0.01291(15) 0.2500 0.86811(18) 0.0322(6) Uani 1 2 d S T P . .
C222 C -0.08804(14) 0.2500 0.50940(18) 0.0264(5) Uani 1 2 d S T P . .
C224 C -0.00051(19) 0.2500 0.97036(19) 0.0507(8) Uani 1 2 d S T P . .
H22A H 0.0004 0.2868 0.9936 0.076 Uiso 0.5 1 calc GR . . A -1
H22B H 0.0376 0.2291 1.0015 0.076 Uiso 0.5 1 calc GR . . A -1
H22C H -0.0484 0.2341 0.9832 0.076 Uiso 0.5 1 calc GR . . A -1
C232 C 0.36324(8) 0.45965(7) 0.62815(10) 0.0196(3) Uani 1 1 d . . . . .
C237 C 0.36761(9) 0.40545(7) 0.60137(11) 0.0218(3) Uani 1 1 d . . . . .
C245 C 0.34927(9) 0.60592(6) 0.39074(11) 0.0214(3) Uani 1 1 d . . . . .
C250 C 0.18654(16) 0.2500 0.3448(2) 0.0537(9) Uani 1 2 d S T P . .
H25A H 0.1961 0.2869 0.3256 0.081 Uiso 0.5 1 calc GR . . B -1
H25B H 0.1601 0.2313 0.2952 0.081 Uiso 0.5 1 calc GR . . B -1
H25C H 0.2330 0.2318 0.3567 0.081 Uiso 0.5 1 calc GR . . B -1
C255 C 0.31663(14) 0.2500 0.7237(2) 0.0330(6) Uani 1 2 d S T P . .
H25D H 0.3428 0.2320 0.6732 0.049 Uiso 0.5 1 calc GR . . C -1
H25E H 0.3255 0.2312 0.7824 0.049 Uiso 0.5 1 calc GR . . C -1
H25F H 0.3340 0.2869 0.7290 0.049 Uiso 0.5 1 calc GR . . C -1
C1 C 0.14207(13) 0.2500 0.43051(18) 0.0270(5) Uani 1 2 d S T P . .
C8 C -0.13754(19) 0.2500 0.4276(2) 0.0506(8) Uani 1 2 d S T P . .
H8A H -0.1802 0.2724 0.4409 0.076 Uiso 0.5 1 calc GR . . D -1
H8B H -0.1535 0.2134 0.4146 0.076 Uiso 0.5 1 calc GR . . D -1
H8C H -0.1116 0.2642 0.3733 0.076 Uiso 0.5 1 calc GR . . D -1
B13 B 0.29058(9) 0.55692(7) 0.64608(12) 0.0177(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Fe2 N4 2.1805(19) . ?
Fe2 N6 2.175(2) . ?
Fe2 N10 2.156(2) . ?
Fe2 N14 2.1210(14) 8_565 ?
Fe2 N14 2.1210(14) . ?
Fe2 N24 2.185(2) . ?
F8 C64 1.3579(17) . ?
F13 C29 1.3438(17) . ?
F21 C131 1.3557(18) . ?
F29 C41 1.3538(17) . ?
F41 C105 1.3467(17) . ?
F45 C193 1.3467(17) . ?
F53 C76 1.3535(18) . ?
F58 C127 1.3465(19) . ?
F68 C232 1.3512(17) . ?
F78 C205 1.3498(17) . ?
F84 C89 1.3428(18) . ?
F95 C245 1.3415(17) . ?
F10 C101 1.3482(18) . ?
F11 C62 1.3422(18) . ?
F1 C97 1.3409(18) . ?
F12 C135 1.3496(18) . ?
F2 C179 1.3517(18) . ?
F3 C237 1.3443(18) . ?
F15 C163 1.3517(18) . ?
F4 C154 1.3454(19) . ?
N4 C222 1.129(3) . ?
N6 C1 1.130(3) . ?
N10 C204 1.135(3) . ?
N14 C149 1.136(2) . ?
N24 C211 1.139(3) . ?
C29 C62 1.378(2) . ?
C29 C97 1.371(2) . ?
C40 C41 1.386(2) . ?
C40 C105 1.393(2) . ?
C40 B13 1.646(2) . ?
C41 C163 1.382(2) . ?
C51 C64 1.392(2) . ?
C51 C76 1.387(2) . ?
C51 B13 1.652(2) . ?
C62 C64 1.379(2) . ?
C76 C97 1.387(2) . ?
C89 C127 1.376(2) . ?
C89 C154 1.369(3) . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C93 C149 1.453(2) . ?
C101 C135 1.375(2) . ?
C101 C205 1.377(2) . ?
C105 C245 1.377(2) . ?
C127 C131 1.378(2) . ?
C131 C185 1.392(2) . ?
C135 C237 1.373(2) . ?
C154 C179 1.382(2) . ?
C156 C205 1.395(2) . ?
C156 C232 1.388(2) . ?
C156 B13 1.656(2) . ?
C163 C193 1.370(2) . ?
C179 C185 1.387(2) . ?
C185 B13 1.656(2) . ?
C193 C245 1.375(2) . ?
C204 C255 1.458(3) . ?
C211 C224 1.459(4) . ?
C222 C8 1.453(4) . ?
C224 H22A 0.9600 . ?
C224 H22B 0.9600 . ?
C224 H22C 0.9600 . ?
C232 C237 1.385(2) . ?
C250 H25A 0.9600 . ?
C250 H25B 0.9600 . ?
C250 H25C 0.9600 . ?
C250 C1 1.446(4) . ?
C255 H25D 0.9600 . ?
C255 H25E 0.9600 . ?
C255 H25F 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

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
N4 Fe2 N24 98.51(8) . . ?
N6 Fe2 N4 86.69(8) . . ?
N6 Fe2 N24 174.80(8) . . ?
N10 Fe2 N4 171.55(8) . . ?
N10 Fe2 N6 84.86(8) . . ?
N10 Fe2 N24 89.94(8) . . ?
N14 Fe2 N4 86.23(4) 8_565 . ?
N14 Fe2 N4 86.23(4) . . ?
N14 Fe2 N6 91.59(4) 8_565 . ?
N14 Fe2 N6 91.59(4) . . ?
N14 Fe2 N10 93.99(4) 8_565 . ?
N14 Fe2 N10 93.99(4) . . ?
N14 Fe2 N14 171.64(8) 8_565 . ?
N14 Fe2 N24 88.77(4) 8_565 . ?
N14 Fe2 N24 88.77(4) . . ?
C222 N4 Fe2 155.5(2) . . ?
C1 N6 Fe2 170.37(19) . . ?
C204 N10 Fe2 173.4(2) . . ?
C149 N14 Fe2 169.55(14) . . ?
C211 N24 Fe2 171.6(2) . . ?
F13 C29 C62 120.11(14) . . ?
F13 C29 C97 120.95(14) . . ?
C97 C29 C62 118.94(14) . . ?
C41 C40 C105 113.58(14) . . ?
C41 C40 B13 126.47(13) . . ?
C105 C40 B13 119.42(13) . . ?
F29 C41 C40 121.08(13) . . ?
F29 C41 C163 115.02(13) . . ?
C163 C41 C40 123.90(14) . . ?
C64 C51 B13 118.89(13) . . ?
C76 C51 C64 112.81(13) . . ?
C76 C51 B13 127.80(14) . . ?
F11 C62 C29 120.29(14) . . ?
F11 C62 C64 120.57(14) . . ?
C29 C62 C64 119.13(14) . . ?
F8 C64 C51 119.19(13) . . ?
F8 C64 C62 115.77(14) . . ?
C62 C64 C51 125.04(14) . . ?
F53 C76 C51 120.56(13) . . ?
F53 C76 C97 115.11(13) . . ?
C51 C76 C97 124.33(14) . . ?
F84 C89 C127 120.40(16) . . ?
F84 C89 C154 120.86(16) . . ?
C154 C89 C127 118.74(15) . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C149 C93 H93A 109.5 . . ?
C149 C93 H93B 109.5 . . ?
C149 C93 H93C 109.5 . . ?
F1 C97 C29 119.81(14) . . ?
F1 C97 C76 120.44(14) . . ?
C29 C97 C76 119.75(14) . . ?
F10 C101 C135 119.41(14) . . ?
F10 C101 C205 121.21(14) . . ?
C135 C101 C205 119.37(14) . . ?
F41 C105 C40 119.28(13) . . ?
F41 C105 C245 116.46(13) . . ?
C245 C105 C40 124.26(14) . . ?
F58 C127 C89 119.71(14) . . ?
F58 C127 C131 121.08(15) . . ?
C89 C127 C131 119.20(15) . . ?
F21 C131 C127 115.82(14) . . ?
F21 C131 C185 119.47(13) . . ?
C127 C131 C185 124.71(15) . . ?
F12 C135 C101 120.43(15) . . ?
F12 C135 C237 120.65(14) . . ?
C237 C135 C101 118.93(15) . . ?
N14 C149 C93 179.04(19) . . ?
F4 C154 C89 119.41(15) . . ?
F4 C154 C179 120.24(16) . . ?
C89 C154 C179 120.35(15) . . ?
C205 C156 B13 119.54(13) . . ?
C232 C156 C205 112.81(14) . . ?
C232 C156 B13 127.41(13) . . ?
F15 C163 C41 120.62(14) . . ?
F15 C163 C193 119.66(14) . . ?
C193 C163 C41 119.72(14) . . ?
F2 C179 C154 114.78(14) . . ?
F2 C179 C185 121.56(14) . . ?
C154 C179 C185 123.65(15) . . ?
C131 C185 B13 119.40(13) . . ?
C179 C185 C131 113.29(14) . . ?
C179 C185 B13 126.92(14) . . ?
F45 C193 C163 120.40(14) . . ?
F45 C193 C245 120.34(14) . . ?
C163 C193 C245 119.23(14) . . ?
N10 C204 C255 179.9(3) . . ?
F78 C205 C101 116.19(13) . . ?
F78 C205 C156 119.01(13) . . ?
C101 C205 C156 124.80(14) . . ?
N24 C211 C224 179.9(3) . . ?
N4 C222 C8 178.5(3) . . ?
C211 C224 H22A 109.5 . . ?
C211 C224 H22B 109.5 . . ?
C211 C224 H22C 109.5 . . ?
H22A C224 H22B 109.5 . . ?
H22A C224 H22C 109.5 . . ?
H22B C224 H22C 109.5 . . ?
F68 C232 C156 120.88(14) . . ?
F68 C232 C237 114.80(13) . . ?
C237 C232 C156 124.32(14) . . ?
F3 C237 C135 119.53(14) . . ?
F3 C237 C232 120.82(14) . . ?
C135 C237 C232 119.66(14) . . ?
F95 C245 C105 120.96(14) . . ?
F95 C245 C193 119.77(14) . . ?
C193 C245 C105 119.25(14) . . ?
H25A C250 H25B 109.5 . . ?
H25A C250 H25C 109.5 . . ?
H25B C250 H25C 109.5 . . ?
C1 C250 H25A 109.5 . . ?
C1 C250 H25B 109.5 . . ?
C1 C250 H25C 109.5 . . ?
C204 C255 H25D 109.5 . . ?
C204 C255 H25E 109.5 . . ?
C204 C255 H25F 109.5 . . ?
H25D C255 H25E 109.5 . . ?
H25D C255 H25F 109.5 . . ?
H25E C255 H25F 109.5 . . ?
N6 C1 C250 179.2(3) . . ?
C222 C8 H8A 109.5 . . ?
C222 C8 H8B 109.5 . . ?
C222 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C40 B13 C51 112.83(12) . . ?
C40 B13 C156 101.94(12) . . ?
C40 B13 C185 113.81(12) . . ?
C51 B13 C156 114.51(12) . . ?
C51 B13 C185 100.73(12) . . ?
C156 B13 C185 113.58(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F13 C29 C62 F11 0.2(2) . . . . ?
F13 C29 C62 C64 179.48(13) . . . . ?
F13 C29 C97 F1 0.7(2) . . . . ?
F13 C29 C97 C76 -178.91(13) . . . . ?
F21 C131 C185 C179 177.28(13) . . . . ?
F21 C131 C185 B13 4.0(2) . . . . ?
F29 C41 C163 F15 -1.6(2) . . . . ?
F29 C41 C163 C193 179.09(14) . . . . ?
F41 C105 C245 F95 -2.0(2) . . . . ?
F41 C105 C245 C193 176.57(14) . . . . ?
F45 C193 C245 F95 2.6(2) . . . . ?
F45 C193 C245 C105 -175.93(14) . . . . ?
F53 C76 C97 F1 -0.6(2) . . . . ?
F53 C76 C97 C29 179.05(13) . . . . ?
F58 C127 C131 F21 1.8(2) . . . . ?
F58 C127 C131 C185 -178.01(14) . . . . ?
F68 C232 C237 F3 3.5(2) . . . . ?
F68 C232 C237 C135 -176.81(13) . . . . ?
F84 C89 C127 F58 -1.2(2) . . . . ?
F84 C89 C127 C131 177.91(14) . . . . ?
F84 C89 C154 F4 0.1(2) . . . . ?
F84 C89 C154 C179 -179.12(14) . . . . ?
F10 C101 C135 F12 0.2(2) . . . . ?
F10 C101 C135 C237 179.83(14) . . . . ?
F10 C101 C205 F78 -0.2(2) . . . . ?
F10 C101 C205 C156 179.20(14) . . . . ?
F11 C62 C64 F8 -1.0(2) . . . . ?
F11 C62 C64 C51 178.52(14) . . . . ?
F12 C135 C237 F3 -1.1(2) . . . . ?
F12 C135 C237 C232 179.24(14) . . . . ?
F2 C179 C185 C131 -177.54(13) . . . . ?
F2 C179 C185 B13 -4.9(2) . . . . ?
F15 C163 C193 F45 -1.4(2) . . . . ?
F15 C163 C193 C245 -179.41(14) . . . . ?
F4 C154 C179 F2 -0.3(2) . . . . ?
F4 C154 C179 C185 -179.50(14) . . . . ?
C29 C62 C64 F8 179.75(13) . . . . ?
C29 C62 C64 C51 -0.7(2) . . . . ?
C40 C41 C163 F15 178.22(15) . . . . ?
C40 C41 C163 C193 -1.1(3) . . . . ?
C40 C105 C245 F95 178.34(14) . . . . ?
C40 C105 C245 C193 -3.1(2) . . . . ?
C41 C40 C105 F41 -177.77(13) . . . . ?
C41 C40 C105 C245 1.9(2) . . . . ?
C41 C40 B13 C51 -22.5(2) . . . . ?
C41 C40 B13 C156 100.84(17) . . . . ?
C41 C40 B13 C185 -136.47(16) . . . . ?
C41 C163 C193 F45 177.92(14) . . . . ?
C41 C163 C193 C245 -0.1(2) . . . . ?
C51 C76 C97 F1 179.94(14) . . . . ?
C51 C76 C97 C29 -0.5(2) . . . . ?
C62 C29 C97 F1 179.73(13) . . . . ?
C62 C29 C97 C76 0.1(2) . . . . ?
C64 C51 C76 F53 -179.29(13) . . . . ?
C64 C51 C76 C97 0.2(2) . . . . ?
C64 C51 B13 C40 -58.78(18) . . . . ?
C64 C51 B13 C156 -174.80(13) . . . . ?
C64 C51 B13 C185 62.93(16) . . . . ?
C76 C51 C64 F8 179.91(12) . . . . ?
C76 C51 C64 C62 0.4(2) . . . . ?
C76 C51 B13 C40 129.99(16) . . . . ?
C76 C51 B13 C156 14.0(2) . . . . ?
C76 C51 B13 C185 -108.31(16) . . . . ?
C89 C127 C131 F21 -177.29(13) . . . . ?
C89 C127 C131 C185 2.9(2) . . . . ?
C89 C154 C179 F2 178.90(14) . . . . ?
C89 C154 C179 C185 -0.3(2) . . . . ?
C97 C29 C62 F11 -178.83(14) . . . . ?
C97 C29 C62 C64 0.4(2) . . . . ?
C101 C135 C237 F3 179.29(14) . . . . ?
C101 C135 C237 C232 -0.4(2) . . . . ?
C105 C40 C41 F29 -179.99(14) . . . . ?
C105 C40 C41 C163 0.2(2) . . . . ?
C105 C40 B13 C51 166.39(13) . . . . ?
C105 C40 B13 C156 -70.30(16) . . . . ?
C105 C40 B13 C185 52.40(19) . . . . ?
C127 C89 C154 F4 179.31(14) . . . . ?
C127 C89 C154 C179 0.1(2) . . . . ?
C127 C131 C185 C179 -2.9(2) . . . . ?
C127 C131 C185 B13 -176.20(14) . . . . ?
C131 C185 B13 C40 -170.07(13) . . . . ?
C131 C185 B13 C51 68.91(16) . . . . ?
C131 C185 B13 C156 -54.02(18) . . . . ?
C135 C101 C205 F78 -178.97(13) . . . . ?
C135 C101 C205 C156 0.4(2) . . . . ?
C154 C89 C127 F58 179.60(14) . . . . ?
C154 C89 C127 C131 -1.3(2) . . . . ?
C154 C179 C185 C131 1.6(2) . . . . ?
C154 C179 C185 B13 174.26(15) . . . . ?
C156 C232 C237 F3 -176.33(14) . . . . ?
C156 C232 C237 C135 3.4(2) . . . . ?
C163 C193 C245 F95 -179.37(14) . . . . ?
C163 C193 C245 C105 2.1(2) . . . . ?
C179 C185 B13 C40 17.7(2) . . . . ?
C179 C185 B13 C51 -103.37(16) . . . . ?
C179 C185 B13 C156 133.71(15) . . . . ?
C205 C101 C135 F12 178.99(14) . . . . ?
C205 C101 C135 C237 -1.4(2) . . . . ?
C205 C156 C232 F68 176.14(13) . . . . ?
C205 C156 C232 C237 -4.0(2) . . . . ?
C205 C156 B13 C40 -65.24(16) . . . . ?
C205 C156 B13 C51 56.92(18) . . . . ?
C205 C156 B13 C185 171.91(13) . . . . ?
C232 C156 C205 F78 -178.47(13) . . . . ?
C232 C156 C205 C101 2.1(2) . . . . ?
C232 C156 B13 C40 108.65(16) . . . . ?
C232 C156 B13 C51 -129.18(15) . . . . ?
C232 C156 B13 C185 -14.2(2) . . . . ?
B13 C40 C41 F29 8.4(2) . . . . ?
B13 C40 C41 C163 -171.36(15) . . . . ?
B13 C40 C105 F41 -5.5(2) . . . . ?
B13 C40 C105 C245 174.14(15) . . . . ?
B13 C51 C64 F8 7.4(2) . . . . ?
B13 C51 C64 C62 -172.09(14) . . . . ?
B13 C51 C76 F53 -7.6(2) . . . . ?
B13 C51 C76 C97 171.88(14) . . . . ?
B13 C156 C205 F78 -3.7(2) . . . . ?
B13 C156 C205 C101 176.89(14) . . . . ?
B13 C156 C232 F68 1.9(2) . . . . ?
B13 C156 C232 C237 -178.28(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
