#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:48:21 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257536 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705159.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7705159
loop_
_publ_author_name
'He, Zhiyuan'
'Xue, Xiaolian'
'Liu, Yilan'
'Yu, Na'
'Krogman, Jeremy P.'
_publ_section_title
;
 Aminolysis of bis[bis(trimethylsilyl)amido]-manganese, -iron, and -cobalt
 for the synthesis of mono- and bis-silylene complexes.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12586
_journal_page_last               12591
_journal_paper_doi               10.1039/d0dt00570c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C30 H46 Cl4 Fe N4 Si2'
_chemical_formula_sum            'C30 H46 Cl4 Fe N4 Si2'
_chemical_formula_weight         716.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-14 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.599(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4312(7)
_cell_length_b                   17.2983(12)
_cell_length_c                   19.8767(16)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.407
_cell_measurement_theta_min      2.355
_cell_volume                     3785.7(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65610
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.442
_diffrn_reflns_theta_min         2.128
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0777 before and 0.0641 after correction. The Ratio of minimum to maximum transmission is 0.8988. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Diethyl Ether'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.359
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
;
 Flack x determined using 4990 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.099(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         15507
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0579
_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)+(0.0998P)²+4.1885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1709
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                12310
_reflns_number_total             15507
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00570c2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7705159--7705168.cif.'
_cod_database_code               7705159
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.893
_shelx_estimated_absorpt_t_min   0.843
_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:
 C118(H118), C120(H120), C119(H119), C21(H21), C22(H22), C18(H18), C103(H103),
 C3(H3), C122(H122), C20(H20), C104(H104), C19(H19), C7(H7), C107(H107), C4(H4),
  C121(H121), C5(H5), C106(H106), C105(H105), C6(H6)
2.b Idealised Me refined as rotating group:
 C126(H12A,H12B,H12C), C110(H11D,H11E,H11F), C124(H12D,H12E,H12F), C30(H30A,
 H30B,H30C), C114(H11G,H11H,H11I), C24(H24A,H24B,H24C), C129(H12G,H12H,H12I),
 C125(H12J,H12K,H12L), C130(H13D,H13E,H13F), C111(H11J,H11K,H11L), C109(H10D,
 H10E,H10F), C10(H10A,H10B,H10C), C115(H11M,H11N,H11O), C113(H11P,H11Q,H11R),
 C26(H26A,H26B,H26C), C13(H13A,H13B,H13C), C29(H29A,H29B,H29C), C28(H28A,H28B,
 H28C), C15(H15A,H15B,H15C), C25(H25A,H25B,H25C), C11(H11A,H11B,H11C), C9(H9A,
 H9B,H9C), C128(H12M,H12N,H12O), C14(H14A,H14B,H14C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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 -0.16735(10) 0.35913(6) 0.50019(6) 0.0281(3) Uani 1 1 d . . . . .
Fe11 Fe 1.20171(9) 0.65386(6) 0.97249(6) 0.0280(3) Uani 1 1 d . . . . .
Cl1 Cl -0.02066(15) 0.30547(9) 0.45619(10) 0.0239(4) Uani 1 1 d . . . . .
Cl12 Cl 1.05774(15) 0.71685(11) 1.01215(10) 0.0280(4) Uani 1 1 d . . . . .
Cl11 Cl 1.35369(17) 0.71713(11) 0.94220(11) 0.0342(4) Uani 1 1 d . . . . .
Cl2 Cl -0.31398(18) 0.28706(12) 0.52734(12) 0.0378(5) Uani 1 1 d . . . . .
Cl14 Cl 1.16974(19) 0.52386(14) 0.80315(12) 0.0427(5) Uani 1 1 d . . . . .
Cl13 Cl 1.21944(19) 0.48795(14) 1.11495(12) 0.0427(5) Uani 1 1 d . . . . .
Cl3 Cl -0.13677(19) 0.48349(14) 0.67378(11) 0.0408(5) Uani 1 1 d . . . . .
Cl4 Cl -0.1859(2) 0.52862(14) 0.36400(12) 0.0447(5) Uani 1 1 d . . . . .
Si1 Si -0.27691(19) 0.45269(12) 0.41411(12) 0.0277(5) Uani 1 1 d . . . . .
Si2 Si -0.05433(19) 0.42470(12) 0.60684(12) 0.0276(5) Uani 1 1 d . . . . .
Si12 Si 1.30860(19) 0.56451(13) 1.06431(12) 0.0285(5) Uani 1 1 d . . . . .
Si11 Si 1.08633(19) 0.58371(12) 0.86919(12) 0.0274(5) Uani 1 1 d . . . . .
N3 N 0.0901(6) 0.4738(4) 0.6109(3) 0.0291(14) Uani 1 1 d . . . . .
N101 N 1.4504(6) 0.5180(4) 1.0611(3) 0.0296(14) Uani 1 1 d . . . . .
N4 N 0.0687(6) 0.3680(4) 0.6641(4) 0.0312(15) Uani 1 1 d . . . . .
N104 N 0.9460(5) 0.5327(4) 0.8676(3) 0.0279(14) Uani 1 1 d . . . . .
N2 N -0.4076(6) 0.4188(4) 0.3451(4) 0.0317(15) Uani 1 1 d . . . . .
N1 N -0.4126(6) 0.5047(4) 0.4225(4) 0.0311(15) Uani 1 1 d . . . . .
N103 N 0.9588(6) 0.6359(4) 0.8125(4) 0.0314(15) Uani 1 1 d . . . . .
N102 N 1.4331(6) 0.6062(4) 1.1337(4) 0.0320(15) Uani 1 1 d . . . . .
C16 C 0.1505(7) 0.4104(5) 0.6439(4) 0.0285(17) Uani 1 1 d . . . . .
C118 C 0.7232(8) 0.6554(5) 0.8778(4) 0.0356(18) Uani 1 1 d . . . . .
H118 H 0.786238 0.675866 0.914824 0.043 Uiso 1 1 calc R . . . .
C120 C 0.5092(8) 0.6396(5) 0.8191(5) 0.040(2) Uani 1 1 d . . . . .
H120 H 0.426330 0.649159 0.816693 0.048 Uiso 1 1 calc R . . . .
C117 C 0.7511(7) 0.6078(5) 0.8267(4) 0.0301(17) Uani 1 1 d . . . . .
C17 C 0.2796(7) 0.3909(5) 0.6492(4) 0.0317(18) Uani 1 1 d . . . . .
C27 C 0.1259(7) 0.5395(5) 0.5738(4) 0.0318(17) Uani 1 1 d . . . . .
C119 C 0.6007(8) 0.6723(5) 0.8733(5) 0.043(2) Uani 1 1 d . . . . .
H119 H 0.580385 0.705306 0.906668 0.052 Uiso 1 1 calc R . . . .
C21 C 0.4922(8) 0.3972(5) 0.7085(6) 0.045(2) Uani 1 1 d . . . . .
H21 H 0.556349 0.414173 0.746700 0.054 Uiso 1 1 calc R . . . .
C116 C 0.8805(7) 0.5918(5) 0.8336(4) 0.0260(16) Uani 1 1 d . . . . .
C22 C 0.3717(7) 0.4159(5) 0.7058(5) 0.0381(19) Uani 1 1 d . . . . .
H22 H 0.353477 0.445159 0.742095 0.046 Uiso 1 1 calc R . . . .
C1 C -0.4828(7) 0.4574(4) 0.3743(4) 0.0281(16) Uani 1 1 d . . . . .
C2 C -0.6166(7) 0.4487(5) 0.3588(4) 0.0332(18) Uani 1 1 d . . . . .
C112 C 1.4872(7) 0.4613(5) 1.0147(5) 0.0341(18) Uani 1 1 d . . . . .
C18 C 0.3043(8) 0.3472(5) 0.5967(4) 0.0359(19) Uani 1 1 d . . . . .
H18 H 0.240121 0.330015 0.558570 0.043 Uiso 1 1 calc R . . . .
C102 C 1.6465(7) 0.5868(5) 1.1199(4) 0.0321(18) Uani 1 1 d . . . . .
C103 C 1.6840(8) 0.6349(5) 1.0735(5) 0.041(2) Uani 1 1 d . . . . .
H103 H 1.625933 0.659091 1.036185 0.050 Uiso 1 1 calc R . . . .
C127 C 0.9412(8) 0.7113(5) 0.7726(5) 0.039(2) Uani 1 1 d . . . . .
C101 C 1.5144(7) 0.5704(5) 1.1068(4) 0.0291(16) Uani 1 1 d . . . . .
C3 C -0.6934(8) 0.4872(6) 0.3043(5) 0.046(2) Uani 1 1 d . . . . .
H3 H -0.661358 0.519254 0.274716 0.056 Uiso 1 1 calc R . . . .
C123 C 0.9149(7) 0.4683(5) 0.9089(4) 0.0295(17) Uani 1 1 d . . . . .
C108 C 1.4458(8) 0.6765(5) 1.1784(5) 0.0357(19) Uani 1 1 d . . . . .
C12 C -0.4307(8) 0.3526(5) 0.2961(5) 0.0381(19) Uani 1 1 d . . . . .
C126 C 1.0255(9) 0.4151(5) 0.9262(6) 0.047(2) Uani 1 1 d . . . . .
H12A H 1.038814 0.394699 0.882922 0.070 Uiso 1 1 calc GR . . . .
H12B H 1.011511 0.372232 0.955324 0.070 Uiso 1 1 calc GR . . . .
H12C H 1.097214 0.444384 0.951672 0.070 Uiso 1 1 calc GR . . . .
C23 C 0.0788(8) 0.2926(5) 0.7003(5) 0.037(2) Uani 1 1 d . . . . .
C110 C 1.4801(9) 0.7474(6) 1.1420(5) 0.048(2) Uani 1 1 d . . . . .
H11D H 1.560511 0.739557 1.134371 0.072 Uiso 1 1 calc GR . . . .
H11E H 1.481908 0.793165 1.171307 0.072 Uiso 1 1 calc GR . . . .
H11F H 1.420013 0.754924 1.096933 0.072 Uiso 1 1 calc GR . . . .
C122 C 0.6597(8) 0.5779(5) 0.7730(5) 0.039(2) Uani 1 1 d . . . . .
H122 H 0.679165 0.546348 0.738372 0.047 Uiso 1 1 calc R . . . .
C20 C 0.5179(8) 0.3541(6) 0.6557(5) 0.042(2) Uani 1 1 d . . . . .
H20 H 0.599859 0.342254 0.657606 0.050 Uiso 1 1 calc R . . . .
C124 C 0.8906(8) 0.4979(6) 0.9760(5) 0.042(2) Uani 1 1 d . . . . .
H12D H 0.954303 0.534602 0.998700 0.062 Uiso 1 1 calc GR . . . .
H12E H 0.890490 0.454301 1.007513 0.062 Uiso 1 1 calc GR . . . .
H12F H 0.811482 0.523732 0.965032 0.062 Uiso 1 1 calc GR . . . .
C30 C 0.0168(9) 0.5928(5) 0.5545(5) 0.044(2) Uani 1 1 d . . . . .
H30A H -0.050781 0.566465 0.521609 0.066 Uiso 1 1 calc GR . . . .
H30B H 0.037796 0.639759 0.532796 0.066 Uiso 1 1 calc GR . . . .
H30C H -0.007227 0.606624 0.596747 0.066 Uiso 1 1 calc GR . . . .
C104 C 1.8084(9) 0.6472(7) 1.0825(5) 0.053(3) Uani 1 1 d . . . . .
H104 H 1.835300 0.678741 1.050579 0.064 Uiso 1 1 calc R . . . .
C19 C 0.4259(8) 0.3283(6) 0.6003(5) 0.044(2) Uani 1 1 d . . . . .
H19 H 0.444133 0.297881 0.564648 0.053 Uiso 1 1 calc R . . . .
C114 C 1.4980(9) 0.5019(6) 0.9472(5) 0.047(2) Uani 1 1 d . . . . .
H11G H 1.425483 0.533376 0.928010 0.070 Uiso 1 1 calc GR . . . .
H11H H 1.505328 0.462818 0.912869 0.070 Uiso 1 1 calc GR . . . .
H11I H 1.570139 0.535069 0.958102 0.070 Uiso 1 1 calc GR . . . .
C24 C 0.1803(9) 0.2960(6) 0.7686(5) 0.052(3) Uani 1 1 d . . . . .
H24A H 0.259345 0.296510 0.758157 0.077 Uiso 1 1 calc GR . . . .
H24B H 0.175124 0.250608 0.797193 0.077 Uiso 1 1 calc GR . . . .
H24C H 0.171423 0.343052 0.794258 0.077 Uiso 1 1 calc GR . . . .
C7 C -0.6629(9) 0.3991(6) 0.4018(5) 0.044(2) Uani 1 1 d . . . . .
H7 H -0.609696 0.370729 0.438389 0.053 Uiso 1 1 calc R . . . .
C107 C 1.7295(8) 0.5541(6) 1.1761(5) 0.044(2) Uani 1 1 d . . . . .
H107 H 1.703011 0.523087 1.208679 0.053 Uiso 1 1 calc R . . . .
C129 C 0.9085(13) 0.7765(7) 0.8159(7) 0.071(4) Uani 1 1 d . . . . .
H12G H 0.827596 0.767031 0.822277 0.107 Uiso 1 1 calc GR . . . .
H12H H 0.908398 0.825775 0.791582 0.107 Uiso 1 1 calc GR . . . .
H12I H 0.968305 0.778502 0.861580 0.107 Uiso 1 1 calc GR . . . .
C125 C 0.8039(8) 0.4222(6) 0.8645(5) 0.048(2) Uani 1 1 d . . . . .
H12J H 0.730129 0.453292 0.858202 0.072 Uiso 1 1 calc GR . . . .
H12K H 0.795238 0.373942 0.888586 0.072 Uiso 1 1 calc GR . . . .
H12L H 0.816458 0.410206 0.818736 0.072 Uiso 1 1 calc GR . . . .
C130 C 0.8419(10) 0.7005(6) 0.7042(5) 0.057(3) Uani 1 1 d . . . . .
H13D H 0.859244 0.654160 0.680159 0.086 Uiso 1 1 calc GR . . . .
H13E H 0.839708 0.745775 0.674253 0.086 Uiso 1 1 calc GR . . . .
H13F H 0.763063 0.694602 0.714327 0.086 Uiso 1 1 calc GR . . . .
C111 C 1.3209(8) 0.6885(6) 1.1911(5) 0.044(2) Uani 1 1 d . . . . .
H11J H 1.260276 0.696567 1.146320 0.066 Uiso 1 1 calc GR . . . .
H11K H 1.323291 0.733930 1.220924 0.066 Uiso 1 1 calc GR . . . .
H11L H 1.299125 0.642768 1.214192 0.066 Uiso 1 1 calc GR . . . .
C109 C 1.5401(8) 0.6600(6) 1.2484(5) 0.044(2) Uani 1 1 d . . . . .
H10D H 1.526346 0.608276 1.264844 0.065 Uiso 1 1 calc GR . . . .
H10E H 1.532002 0.698543 1.283071 0.065 Uiso 1 1 calc GR . . . .
H10F H 1.622005 0.662824 1.241940 0.065 Uiso 1 1 calc GR . . . .
C4 C -0.8166(8) 0.4794(8) 0.2925(6) 0.061(3) Uani 1 1 d . . . . .
H4 H -0.869562 0.506278 0.254711 0.073 Uiso 1 1 calc R . . . .
C8 C -0.4402(8) 0.5594(5) 0.4730(5) 0.0376(19) Uani 1 1 d . . . . .
C10 C -0.3293(9) 0.6079(6) 0.4986(6) 0.052(3) Uani 1 1 d . . . . .
H10A H -0.265205 0.577247 0.529837 0.078 Uiso 1 1 calc GR . . . .
H10B H -0.348434 0.652663 0.523981 0.078 Uiso 1 1 calc GR . . . .
H10C H -0.301465 0.625825 0.458719 0.078 Uiso 1 1 calc GR . . . .
C115 C 1.3887(10) 0.4003(6) 0.9985(7) 0.062(3) Uani 1 1 d . . . . .
H11M H 1.385276 0.374492 1.041807 0.093 Uiso 1 1 calc GR . . . .
H11N H 1.406758 0.362146 0.966228 0.093 Uiso 1 1 calc GR . . . .
H11O H 1.310204 0.424732 0.976892 0.093 Uiso 1 1 calc GR . . . .
C121 C 0.5382(8) 0.5940(5) 0.7694(5) 0.042(2) Uani 1 1 d . . . . .
H121 H 0.475420 0.573220 0.732327 0.051 Uiso 1 1 calc R . . . .
C5 C -0.8642(10) 0.4332(8) 0.3346(7) 0.066(4) Uani 1 1 d . . . . .
H5 H -0.949737 0.429039 0.326209 0.079 Uiso 1 1 calc R . . . .
C113 C 1.6088(9) 0.4220(6) 1.0514(6) 0.049(2) Uani 1 1 d . . . . .
H11P H 1.674071 0.460561 1.060758 0.073 Uiso 1 1 calc GR . . . .
H11Q H 1.626373 0.381353 1.021248 0.073 Uiso 1 1 calc GR . . . .
H11R H 1.603248 0.399274 1.095614 0.073 Uiso 1 1 calc GR . . . .
C26 C -0.0405(9) 0.2819(7) 0.7182(6) 0.059(3) Uani 1 1 d . . . . .
H26A H -0.058240 0.328103 0.742210 0.088 Uiso 1 1 calc GR . . . .
H26B H -0.035087 0.236835 0.748780 0.088 Uiso 1 1 calc GR . . . .
H26C H -0.105518 0.273774 0.675224 0.088 Uiso 1 1 calc GR . . . .
C13 C -0.3094(9) 0.3351(7) 0.2836(6) 0.058(3) Uani 1 1 d . . . . .
H13A H -0.277479 0.381768 0.266925 0.087 Uiso 1 1 calc GR . . . .
H13B H -0.318990 0.294217 0.248338 0.087 Uiso 1 1 calc GR . . . .
H13C H -0.252764 0.317773 0.327255 0.087 Uiso 1 1 calc GR . . . .
C29 C 0.2338(9) 0.5813(6) 0.6218(5) 0.049(2) Uani 1 1 d . . . . .
H29A H 0.214662 0.594948 0.665499 0.073 Uiso 1 1 calc GR . . . .
H29B H 0.251017 0.628424 0.598816 0.073 Uiso 1 1 calc GR . . . .
H29C H 0.305121 0.547411 0.631948 0.073 Uiso 1 1 calc GR . . . .
C106 C 1.8541(9) 0.5672(7) 1.1847(6) 0.055(3) Uani 1 1 d . . . . .
H106 H 1.912376 0.544190 1.222698 0.066 Uiso 1 1 calc R . . . .
C28 C 0.1563(9) 0.5105(6) 0.5066(5) 0.044(2) Uani 1 1 d . . . . .
H28A H 0.226867 0.476068 0.519347 0.066 Uiso 1 1 calc GR . . . .
H28B H 0.174744 0.554855 0.480508 0.066 Uiso 1 1 calc GR . . . .
H28C H 0.086480 0.482378 0.477510 0.066 Uiso 1 1 calc GR . . . .
C105 C 1.8918(8) 0.6131(7) 1.1382(5) 0.052(3) Uani 1 1 d . . . . .
H105 H 1.976097 0.621589 1.144321 0.062 Uiso 1 1 calc R . . . .
C6 C -0.7881(9) 0.3926(7) 0.3894(6) 0.053(3) Uani 1 1 d . . . . .
H6 H -0.821545 0.360421 0.418237 0.063 Uiso 1 1 calc R . . . .
C15 C -0.5188(10) 0.3759(7) 0.2271(5) 0.058(3) Uani 1 1 d . . . . .
H15A H -0.597690 0.388722 0.234744 0.088 Uiso 1 1 calc GR . . . .
H15B H -0.528542 0.332811 0.193983 0.088 Uiso 1 1 calc GR . . . .
H15C H -0.486780 0.420988 0.208084 0.088 Uiso 1 1 calc GR . . . .
C25 C 0.0983(12) 0.2279(6) 0.6525(6) 0.060(3) Uani 1 1 d . . . . .
H25A H 0.031397 0.227696 0.609684 0.090 Uiso 1 1 calc GR . . . .
H25B H 0.100788 0.178114 0.676477 0.090 Uiso 1 1 calc GR . . . .
H25C H 0.175268 0.236110 0.640743 0.090 Uiso 1 1 calc GR . . . .
C11 C -0.5485(9) 0.6098(6) 0.4387(6) 0.053(3) Uani 1 1 d . . . . .
H11A H -0.534422 0.634960 0.397417 0.080 Uiso 1 1 calc GR . . . .
H11B H -0.559436 0.649205 0.471885 0.080 Uiso 1 1 calc GR . . . .
H11C H -0.621711 0.577658 0.424632 0.080 Uiso 1 1 calc GR . . . .
C9 C -0.4621(10) 0.5148(7) 0.5352(5) 0.054(3) Uani 1 1 d . . . . .
H9A H -0.533371 0.481394 0.519064 0.081 Uiso 1 1 calc GR . . . .
H9B H -0.476016 0.551434 0.569857 0.081 Uiso 1 1 calc GR . . . .
H9C H -0.390722 0.483010 0.556511 0.081 Uiso 1 1 calc GR . . . .
C128 C 1.0608(9) 0.7261(7) 0.7563(7) 0.063(3) Uani 1 1 d . . . . .
H12M H 1.122962 0.738271 0.799603 0.094 Uiso 1 1 calc GR . . . .
H12N H 1.052029 0.769750 0.723918 0.094 Uiso 1 1 calc GR . . . .
H12O H 1.085090 0.679913 0.734900 0.094 Uiso 1 1 calc GR . . . .
C14 C -0.4774(12) 0.2826(6) 0.3289(6) 0.062(3) Uani 1 1 d . . . . .
H14A H -0.422434 0.272150 0.375112 0.094 Uiso 1 1 calc GR . . . .
H14B H -0.480712 0.237230 0.298892 0.094 Uiso 1 1 calc GR . . . .
H14C H -0.558928 0.293667 0.333626 0.094 Uiso 1 1 calc GR . . . .
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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cl1 Fe1 Si1 106.97(8) . . ?
Cl1 Fe1 Si2 104.43(8) . . ?
Cl2 Fe1 Cl1 122.21(8) . . ?
Cl2 Fe1 Si1 104.98(9) . . ?
Cl2 Fe1 Si2 107.50(9) . . ?
Si1 Fe1 Si2 110.60(8) . . ?
Cl12 Fe11 Si12 107.75(9) . . ?
Cl12 Fe11 Si11 104.52(8) . . ?
Cl11 Fe11 Cl12 122.42(8) . . ?
Cl11 Fe11 Si12 103.76(8) . . ?
Cl11 Fe11 Si11 107.19(9) . . ?
Si11 Fe11 Si12 111.14(8) . . ?
Cl4 Si1 Fe1 121.59(11) . . ?
Cl4 Si1 C1 114.4(2) . . ?
N2 Si1 Fe1 118.3(2) . . ?
N2 Si1 Cl4 104.8(3) . . ?
N2 Si1 N1 71.7(3) . . ?
N2 Si1 C1 36.0(3) . . ?
N1 Si1 Fe1 123.2(2) . . ?
N1 Si1 Cl4 106.0(2) . . ?
N1 Si1 C1 36.4(3) . . ?
C1 Si1 Fe1 123.7(2) . . ?
Cl3 Si2 Fe1 123.66(12) . . ?
Cl3 Si2 C16 116.7(2) . . ?
N3 Si2 Fe1 120.7(2) . . ?
N3 Si2 Cl3 107.5(2) . . ?
N3 Si2 C16 37.0(3) . . ?
N4 Si2 Fe1 115.3(2) . . ?
N4 Si2 Cl3 105.4(2) . . ?
N4 Si2 N3 72.0(3) . . ?
N4 Si2 C16 35.9(3) . . ?
C16 Si2 Fe1 119.3(2) . . ?
Cl13 Si12 Fe11 123.27(11) . . ?
Cl13 Si12 C101 116.0(2) . . ?
N101 Si12 Fe11 121.4(2) . . ?
N101 Si12 Cl13 106.9(2) . . ?
N101 Si12 N102 71.6(3) . . ?
N101 Si12 C101 36.4(3) . . ?
N102 Si12 Fe11 116.1(2) . . ?
N102 Si12 Cl13 105.5(3) . . ?
N102 Si12 C101 36.1(3) . . ?
C101 Si12 Fe11 120.4(2) . . ?
Cl14 Si11 Fe11 122.61(11) . . ?
Cl14 Si11 C116 116.3(2) . . ?
N104 Si11 Fe11 121.9(2) . . ?
N104 Si11 Cl14 107.3(2) . . ?
N104 Si11 N103 71.0(3) . . ?
N104 Si11 C116 36.1(3) . . ?
N103 Si11 Fe11 115.8(2) . . ?
N103 Si11 Cl14 106.3(3) . . ?
N103 Si11 C116 35.7(3) . . ?
C116 Si11 Fe11 120.7(2) . . ?
C16 N3 Si2 88.9(5) . . ?
C16 N3 C27 133.5(7) . . ?
C27 N3 Si2 134.6(5) . . ?
C112 N101 Si12 135.7(5) . . ?
C101 N101 Si12 90.3(5) . . ?
C101 N101 C112 132.1(7) . . ?
C16 N4 Si2 90.1(5) . . ?
C16 N4 C23 131.5(7) . . ?
C23 N4 Si2 136.0(6) . . ?
C116 N104 Si11 90.5(5) . . ?
C116 N104 C123 132.0(6) . . ?
C123 N104 Si11 134.0(5) . . ?
C1 N2 Si1 90.4(5) . . ?
C1 N2 C12 130.5(7) . . ?
C12 N2 Si1 134.9(6) . . ?
C1 N1 Si1 89.6(5) . . ?
C1 N1 C8 132.7(7) . . ?
C8 N1 Si1 135.7(6) . . ?
C116 N103 Si11 90.9(5) . . ?
C116 N103 C127 131.0(7) . . ?
C127 N103 Si11 136.2(6) . . ?
C101 N102 Si12 90.0(5) . . ?
C101 N102 C108 130.3(7) . . ?
C108 N102 Si12 134.3(5) . . ?
N3 C16 Si2 54.1(4) . . ?
N3 C16 C17 125.3(7) . . ?
N4 C16 Si2 54.0(4) . . ?
N4 C16 N3 106.4(6) . . ?
N4 C16 C17 128.1(7) . . ?
C17 C16 Si2 164.4(6) . . ?
C117 C118 C119 119.3(8) . . ?
C121 C120 C119 120.6(8) . . ?
C118 C117 C116 117.3(7) . . ?
C122 C117 C118 120.4(8) . . ?
C122 C117 C116 122.3(8) . . ?
C22 C17 C16 120.6(8) . . ?
C18 C17 C16 118.1(8) . . ?
C18 C17 C22 121.3(8) . . ?
N3 C27 C30 106.0(7) . . ?
N3 C27 C29 109.9(7) . . ?
N3 C27 C28 109.8(7) . . ?
C30 C27 C29 110.0(8) . . ?
C30 C27 C28 109.8(7) . . ?
C29 C27 C28 111.2(8) . . ?
C120 C119 C118 119.2(9) . . ?
C20 C21 C22 120.2(9) . . ?
N104 C116 Si11 53.4(4) . . ?
N104 C116 C117 126.9(7) . . ?
N103 C116 Si11 53.4(4) . . ?
N103 C116 N104 105.4(6) . . ?
N103 C116 C117 127.4(7) . . ?
C117 C116 Si11 165.8(6) . . ?
C17 C22 C21 118.9(9) . . ?
N2 C1 Si1 53.6(4) . . ?
N2 C1 N1 106.4(7) . . ?
N2 C1 C2 127.3(7) . . ?
N1 C1 Si1 54.0(4) . . ?
N1 C1 C2 126.3(7) . . ?
C2 C1 Si1 168.8(6) . . ?
C3 C2 C1 121.4(8) . . ?
C3 C2 C7 120.6(8) . . ?
C7 C2 C1 118.0(8) . . ?
N101 C112 C114 110.0(7) . . ?
N101 C112 C115 106.0(7) . . ?
N101 C112 C113 111.5(7) . . ?
C115 C112 C114 111.1(8) . . ?
C115 C112 C113 108.5(8) . . ?
C113 C112 C114 109.7(7) . . ?
C17 C18 C19 119.3(9) . . ?
C103 C102 C101 118.5(8) . . ?
C107 C102 C103 121.0(8) . . ?
C107 C102 C101 120.6(8) . . ?
C102 C103 C104 119.3(10) . . ?
N103 C127 C129 111.1(8) . . ?
N103 C127 C130 108.8(7) . . ?
C129 C127 C130 110.8(9) . . ?
C128 C127 N103 105.0(8) . . ?
C128 C127 C129 111.7(9) . . ?
C128 C127 C130 109.2(9) . . ?
N101 C101 Si12 53.3(4) . . ?
N101 C101 C102 125.8(7) . . ?
N102 C101 Si12 54.0(4) . . ?
N102 C101 N101 105.7(7) . . ?
N102 C101 C102 128.4(7) . . ?
C102 C101 Si12 166.2(6) . . ?
C2 C3 C4 119.9(10) . . ?
N104 C123 C126 105.7(6) . . ?
N104 C123 C124 111.1(7) . . ?
N104 C123 C125 110.6(7) . . ?
C126 C123 C125 108.6(8) . . ?
C124 C123 C126 109.8(7) . . ?
C124 C123 C125 110.8(7) . . ?
N102 C108 C110 111.6(7) . . ?
N102 C108 C111 105.3(7) . . ?
N102 C108 C109 108.7(7) . . ?
C110 C108 C111 109.8(8) . . ?
C110 C108 C109 111.7(8) . . ?
C111 C108 C109 109.5(7) . . ?
N2 C12 C13 104.8(7) . . ?
N2 C12 C15 110.3(8) . . ?
N2 C12 C14 110.6(7) . . ?
C13 C12 C15 108.6(8) . . ?
C13 C12 C14 110.6(9) . . ?
C15 C12 C14 111.7(9) . . ?
N4 C23 C24 109.8(8) . . ?
N4 C23 C26 105.4(7) . . ?
N4 C23 C25 110.6(7) . . ?
C26 C23 C24 108.2(8) . . ?
C26 C23 C25 110.5(9) . . ?
C25 C23 C24 112.2(8) . . ?
C117 C122 C121 120.0(9) . . ?
C19 C20 C21 120.6(8) . . ?
C105 C104 C103 119.7(10) . . ?
C20 C19 C18 119.7(9) . . ?
C6 C7 C2 118.6(10) . . ?
C102 C107 C106 119.0(10) . . ?
C5 C4 C3 120.7(11) . . ?
N1 C8 C10 106.0(7) . . ?
N1 C8 C11 111.1(8) . . ?
N1 C8 C9 109.7(7) . . ?
C10 C8 C11 110.2(8) . . ?
C10 C8 C9 108.4(8) . . ?
C11 C8 C9 111.2(8) . . ?
C120 C121 C122 120.4(9) . . ?
C4 C5 C6 120.4(9) . . ?
C105 C106 C107 120.2(10) . . ?
C106 C105 C104 120.8(9) . . ?
C5 C6 C7 119.7(10) . . ?
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 Cl1 2.2862(18) . ?
Fe1 Cl2 2.2674(19) . ?
Fe1 Si1 2.442(2) . ?
Fe1 Si2 2.445(2) . ?
Fe11 Cl12 2.2836(19) . ?
Fe11 Cl11 2.267(2) . ?
Fe11 Si12 2.452(2) . ?
Fe11 Si11 2.444(2) . ?
Cl14 Si11 2.092(3) . ?
Cl13 Si12 2.088(3) . ?
Cl3 Si2 2.090(3) . ?
Cl4 Si1 2.087(3) . ?
Si1 N2 1.831(7) . ?
Si1 N1 1.840(7) . ?
Si1 C1 2.274(8) . ?
Si2 N3 1.840(7) . ?
Si2 N4 1.837(7) . ?
Si2 C16 2.271(8) . ?
Si12 N101 1.826(7) . ?
Si12 N102 1.842(7) . ?
Si12 C101 2.278(8) . ?
Si11 N104 1.824(7) . ?
Si11 N103 1.824(7) . ?
Si11 C116 2.271(8) . ?
N3 C16 1.367(10) . ?
N3 C27 1.470(10) . ?
N101 C112 1.482(10) . ?
N101 C101 1.351(10) . ?
N4 C16 1.332(11) . ?
N4 C23 1.479(11) . ?
N104 C116 1.338(10) . ?
N104 C123 1.483(10) . ?
N2 C1 1.337(10) . ?
N2 C12 1.481(11) . ?
N1 C1 1.349(10) . ?
N1 C8 1.474(10) . ?
N103 C116 1.326(10) . ?
N103 C127 1.512(11) . ?
N102 C101 1.342(11) . ?
N102 C108 1.490(10) . ?
C16 C17 1.490(11) . ?
C118 C117 1.408(12) . ?
C118 C119 1.409(12) . ?
C120 C119 1.404(14) . ?
C120 C121 1.373(14) . ?
C117 C116 1.476(10) . ?
C117 C122 1.378(11) . ?
C17 C22 1.387(12) . ?
C17 C18 1.377(12) . ?
C27 C30 1.516(12) . ?
C27 C29 1.524(12) . ?
C27 C28 1.551(12) . ?
C21 C22 1.401(12) . ?
C21 C20 1.381(14) . ?
C1 C2 1.484(11) . ?
C2 C3 1.370(13) . ?
C2 C7 1.411(13) . ?
C112 C114 1.548(13) . ?
C112 C115 1.513(13) . ?
C112 C113 1.543(12) . ?
C18 C19 1.411(12) . ?
C102 C103 1.393(12) . ?
C102 C101 1.489(11) . ?
C102 C107 1.379(12) . ?
C103 C104 1.400(13) . ?
C127 C129 1.525(15) . ?
C127 C130 1.531(13) . ?
C127 C128 1.509(13) . ?
C3 C4 1.371(13) . ?
C123 C126 1.525(12) . ?
C123 C124 1.523(12) . ?
C123 C125 1.556(11) . ?
C108 C110 1.528(13) . ?
C108 C111 1.529(12) . ?
C108 C109 1.540(12) . ?
C12 C13 1.505(13) . ?
C12 C15 1.522(13) . ?
C12 C14 1.538(14) . ?
C23 C24 1.532(13) . ?
C23 C26 1.511(13) . ?
C23 C25 1.522(14) . ?
C122 C121 1.399(12) . ?
C20 C19 1.377(14) . ?
C104 C105 1.383(15) . ?
C7 C6 1.390(13) . ?
C107 C106 1.407(13) . ?
C4 C5 1.370(17) . ?
C8 C10 1.492(12) . ?
C8 C11 1.517(12) . ?
C8 C9 1.534(14) . ?
C5 C6 1.388(17) . ?
C106 C105 1.372(16) . ?
