#------------------------------------------------------------------------------
#$Date: 2017-05-03 05:11:21 +0300 (Wed, 03 May 2017) $
#$Revision: 195905 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/28/7042870.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_7042870
loop_
_publ_author_name
'Wang, Yuzhong'
'Hickox, Hunter P.'
'Wei, Pingrong'
'Robinson, Gregory H.'
_publ_section_title
;
 C4-Ferrocenylsilyl-bridged and -substituted N-heterocyclic carbenes:
 complexation of germanium chloride.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5508
_journal_page_last               5512
_journal_paper_doi               10.1039/c7dt00066a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C68 H90 Fe N4 Si2'
_chemical_formula_weight         1075.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-02 deposited with the CCDC.
2017-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.308(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.165(15)
_cell_length_b                   10.265(5)
_cell_length_c                   22.785(12)
_cell_measurement_reflns_used    9577
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      21.69
_cell_measurement_theta_min      2.26
_cell_volume                     6501(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 CMOS'
_diffrn_measurement_method       'PhiΩ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1769
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            99660
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         2.508
_diffrn_source                   Imus
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_description       plate
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6375
_refine_ls_number_restraints     254
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.0794
_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)+(0.0616P)²+8.7337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1786
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3388
_reflns_number_total             6375
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00066a2.cif
_cod_data_source_block           j1_a
_cod_original_cell_volume        6500(6)
_cod_database_code               7042870
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.43235(4) 0.49497(12) 0.36179(4) 0.0681(4) Uani 1 1 d D . . . .
Fe1 Fe 0.5000 0.5000 0.5000 0.096(4) Uani 0.466(11) 2 d DS U P A 1
C28 C 0.4515(4) 0.4115(15) 0.4347(4) 0.053(3) Uani 0.466(11) 1 d D U P A 1
C29 C 0.4953(4) 0.3384(9) 0.4617(5) 0.065(3) Uani 0.466(11) 1 d D U P A 1
H29A H 0.5194 0.3046 0.4390 0.078 Uiso 0.466(11) 1 calc R U P A 1
C30 C 0.4964(7) 0.3165(17) 0.5208(7) 0.070(4) Uani 0.466(11) 1 d D U P A 1
H30A H 0.5214 0.2678 0.5467 0.084 Uiso 0.466(11) 1 calc R U P A 1
C31 C 0.4487(5) 0.3455(11) 0.5338(4) 0.084(4) Uani 0.466(11) 1 d D U P A 1
H31A H 0.4389 0.3438 0.5732 0.101 Uiso 0.466(11) 1 calc R U P A 1
C32 C 0.4249(4) 0.4117(12) 0.4836(4) 0.062(3) Uani 0.466(11) 1 d D U P A 1
H32A H 0.3955 0.4629 0.4837 0.075 Uiso 0.466(11) 1 calc R U P A 1
Fe1' Fe 0.5161(3) 0.5033(9) 0.4867(4) 0.0416(13) Uani 0.267(5) 1 d D U P A 2
C28' C 0.4653(4) 0.4083(12) 0.4254(4) 0.055(3) Uani 0.534(11) 1 d D U P A 2
C29' C 0.5128(3) 0.3688(9) 0.4252(5) 0.082(3) Uani 0.534(11) 1 d D U P A 2
H29B H 0.5300 0.3672 0.3911 0.098 Uiso 0.534(11) 1 calc R U P A 2
C30' C 0.5265(5) 0.3112(9) 0.4799(5) 0.103(5) Uani 0.534(11) 1 d D U P A 2
H30B H 0.5575 0.2678 0.4921 0.124 Uiso 0.534(11) 1 calc R U P A 2
C31' C 0.4863(8) 0.3078(16) 0.5144(9) 0.099(6) Uani 0.534(11) 1 d D U P A 2
H31B H 0.4823 0.2495 0.5473 0.118 Uiso 0.534(11) 1 calc R U P A 2
C32' C 0.4504(5) 0.3846(10) 0.4792(4) 0.071(3) Uani 0.534(11) 1 d D U P A 2
H32B H 0.4162 0.3768 0.4826 0.085 Uiso 0.534(11) 1 calc R U P A 2
N1 N 0.37158(9) 0.2854(3) 0.21906(10) 0.0415(7) Uani 1 1 d . . . . .
N2 N 0.36091(9) 0.2975(2) 0.30857(10) 0.0362(6) Uani 1 1 d . . . . .
C1 C 0.34285(11) 0.2365(3) 0.25642(12) 0.0414(8) Uani 1 1 d . . . . .
C2 C 0.40494(13) 0.3717(4) 0.24693(14) 0.0557(10) Uani 1 1 d . . . . .
H2 H 0.4276 0.4162 0.2291 0.067 Uiso 1 1 calc R U . . .
C3 C 0.39942(12) 0.3815(3) 0.30447(13) 0.0491(9) Uani 1 1 d . . . . .
C4 C 0.34200(11) 0.2752(3) 0.36312(12) 0.0394(8) Uani 1 1 d . . . . .
C5 C 0.36299(11) 0.1769(3) 0.40099(13) 0.0419(8) Uani 1 1 d . . . . .
C6 C 0.34538(13) 0.1610(4) 0.45430(14) 0.0557(10) Uani 1 1 d . . . . .
H6 H 0.3585 0.0966 0.4808 0.067 Uiso 1 1 calc R U . . .
C7 C 0.30920(14) 0.2382(4) 0.46839(16) 0.0650(11) Uani 1 1 d . . . . .
H7 H 0.2985 0.2268 0.5046 0.078 Uiso 1 1 calc R U . . .
C8 C 0.28872(13) 0.3318(4) 0.42975(16) 0.0624(11) Uani 1 1 d . . . . .
H8 H 0.2641 0.3831 0.4399 0.075 Uiso 1 1 calc R U . . .
C9 C 0.30416(12) 0.3517(4) 0.37558(14) 0.0522(9) Uani 1 1 d . . . . .
C10 C 0.27882(15) 0.4488(4) 0.33098(17) 0.0746(12) Uani 1 1 d . . . . .
H10 H 0.3024 0.4815 0.3073 0.089 Uiso 1 1 calc R U . . .
C11 C 0.23903(16) 0.3804(6) 0.2889(2) 0.1131(19) Uani 1 1 d . . . . .
H11A H 0.2231 0.4422 0.2607 0.170 Uiso 1 1 calc R U . . .
H11B H 0.2527 0.3123 0.2681 0.170 Uiso 1 1 calc R U . . .
H11C H 0.2162 0.3438 0.3113 0.170 Uiso 1 1 calc R U . . .
C12 C 0.2577(2) 0.5669(6) 0.3597(2) 0.130(2) Uani 1 1 d . . . . .
H12A H 0.2422 0.6241 0.3291 0.195 Uiso 1 1 calc R U . . .
H12B H 0.2345 0.5373 0.3834 0.195 Uiso 1 1 calc R U . . .
H12C H 0.2830 0.6128 0.3845 0.195 Uiso 1 1 calc R U . . .
C13 C 0.40088(13) 0.0861(3) 0.38380(15) 0.0549(10) Uani 1 1 d . . . . .
H13 H 0.4205 0.1371 0.3603 0.066 Uiso 1 1 calc R U . . .
C14 C 0.43490(15) 0.0291(4) 0.43614(18) 0.0767(12) Uani 1 1 d . . . . .
H14A H 0.4577 -0.0271 0.4217 0.115 Uiso 1 1 calc R U . . .
H14B H 0.4517 0.0984 0.4590 0.115 Uiso 1 1 calc R U . . .
H14C H 0.4168 -0.0201 0.4607 0.115 Uiso 1 1 calc R U . . .
C15 C 0.37759(18) -0.0236(4) 0.34399(19) 0.0876(14) Uani 1 1 d . . . . .
H15A H 0.4021 -0.0799 0.3336 0.131 Uiso 1 1 calc R U . . .
H15B H 0.3565 -0.0726 0.3648 0.131 Uiso 1 1 calc R U . . .
H15C H 0.3594 0.0128 0.3085 0.131 Uiso 1 1 calc R U . . .
C16 C 0.36468(12) 0.2556(3) 0.15629(13) 0.0471(9) Uani 1 1 d . . . . .
C17 C 0.38750(13) 0.1469(4) 0.13757(15) 0.0574(10) Uani 1 1 d D . . . .
C18 C 0.37924(18) 0.1197(5) 0.07696(18) 0.0910(15) Uani 1 1 d . . . . .
H18 H 0.3940 0.0479 0.0627 0.109 Uiso 1 1 calc R U . . .
C19 C 0.3498(2) 0.1970(6) 0.03810(19) 0.1081(18) Uani 1 1 d . . . . .
H19 H 0.3444 0.1759 -0.0021 0.130 Uiso 1 1 calc R U . . .
C20 C 0.32817(18) 0.3048(5) 0.05716(17) 0.0922(15) Uani 1 1 d . . . . .
H20 H 0.3088 0.3570 0.0297 0.111 Uiso 1 1 calc R U . . .
C21 C 0.33494(14) 0.3371(4) 0.11765(15) 0.0616(10) Uani 1 1 d D . . . .
C22 C 0.31130(19) 0.4564(5) 0.13892(19) 0.0820(15) Uani 0.991(6) 1 d D U P B 1
H22 H 0.3154 0.4518 0.1824 0.098 Uiso 0.991(6) 1 calc R U P B 1
C23 C 0.2578(2) 0.4624(7) 0.1159(3) 0.143(3) Uani 0.991(6) 1 d D U P B 1
H23A H 0.2445 0.5396 0.1306 0.214 Uiso 0.991(6) 1 calc R U P B 1
H23B H 0.2525 0.4641 0.0732 0.214 Uiso 0.991(6) 1 calc R U P B 1
H23C H 0.2423 0.3870 0.1293 0.214 Uiso 0.991(6) 1 calc R U P B 1
C24 C 0.3361(3) 0.5802(5) 0.1228(3) 0.147(3) Uani 0.991(6) 1 d D U P B 1
H24A H 0.3205 0.6546 0.1368 0.221 Uiso 0.991(6) 1 calc R U P B 1
H24B H 0.3693 0.5786 0.1412 0.221 Uiso 0.991(6) 1 calc R U P B 1
H24C H 0.3341 0.5853 0.0805 0.221 Uiso 0.991(6) 1 calc R U P B 1
C22' C 0.328(16) 0.480(11) 0.133(9) 0.106(18) Uani 0.009(6) 1 d D U P B 2
H22' H 0.3575 0.5156 0.1228 0.127 Uiso 0.009(6) 1 calc R U P B 2
C23' C 0.292(19) 0.57(2) 0.096(14) 0.12(2) Uani 0.009(6) 1 d D U P B 2
H23D H 0.2880 0.5434 0.0555 0.178 Uiso 0.009(6) 1 calc R U P B 2
H23E H 0.2617 0.5650 0.1104 0.178 Uiso 0.009(6) 1 calc R U P B 2
H23F H 0.3040 0.6574 0.1001 0.178 Uiso 0.009(6) 1 calc R U P B 2
C24' C 0.335(16) 0.52(3) 0.199(10) 0.11(3) Uani 0.009(6) 1 d D U P B 2
H24D H 0.3579 0.4602 0.2210 0.158 Uiso 0.009(6) 1 calc R U P B 2
H24E H 0.3473 0.6059 0.2028 0.158 Uiso 0.009(6) 1 calc R U P B 2
H24F H 0.3051 0.5135 0.2131 0.158 Uiso 0.009(6) 1 calc R U P B 2
C25 C 0.4206(3) 0.0595(10) 0.1798(8) 0.069(6) Uani 0.58(5) 1 d D U P C 1
H25 H 0.4253 0.1008 0.2191 0.083 Uiso 0.58(5) 1 calc R U P C 1
C26 C 0.3988(8) -0.0761(15) 0.1862(13) 0.114(6) Uani 0.58(5) 1 d D U P C 1
H26A H 0.4209 -0.1278 0.2132 0.170 Uiso 0.58(5) 1 calc R U P C 1
H26B H 0.3691 -0.0672 0.2014 0.170 Uiso 0.58(5) 1 calc R U P C 1
H26C H 0.3928 -0.1180 0.1481 0.170 Uiso 0.58(5) 1 calc R U P C 1
C27 C 0.4703(6) 0.044(3) 0.1616(12) 0.121(7) Uani 0.58(5) 1 d D U P C 1
H27A H 0.4897 -0.0122 0.1896 0.182 Uiso 0.58(5) 1 calc R U P C 1
H27B H 0.4668 0.0056 0.1227 0.182 Uiso 0.58(5) 1 calc R U P C 1
H27C H 0.4854 0.1273 0.1612 0.182 Uiso 0.58(5) 1 calc R U P C 1
C25' C 0.4212(5) 0.0601(14) 0.1793(12) 0.076(9) Uani 0.42(5) 1 d D U P C 2
H25' H 0.4149 0.0768 0.2198 0.091 Uiso 0.42(5) 1 calc R U P C 2
C26' C 0.4104(14) -0.0835(14) 0.1658(17) 0.124(9) Uani 0.42(5) 1 d D U P C 2
H26D H 0.3772 -0.1009 0.1678 0.186 Uiso 0.42(5) 1 calc R U P C 2
H26E H 0.4167 -0.1034 0.1266 0.186 Uiso 0.42(5) 1 calc R U P C 2
H26F H 0.4305 -0.1364 0.1944 0.186 Uiso 0.42(5) 1 calc R U P C 2
C27' C 0.4727(6) 0.099(4) 0.177(2) 0.130(11) Uani 0.42(5) 1 d D U P C 2
H27D H 0.4941 0.0448 0.2038 0.195 Uiso 0.42(5) 1 calc R U P C 2
H27E H 0.4793 0.0899 0.1377 0.195 Uiso 0.42(5) 1 calc R U P C 2
H27F H 0.4774 0.1887 0.1897 0.195 Uiso 0.42(5) 1 calc R U P C 2
C33 C 0.3858(3) 0.6068(8) 0.3887(4) 0.086(2) Uani 0.654(11) 1 d D U P A 1
H33A H 0.4018 0.6658 0.4181 0.130 Uiso 0.654(11) 1 calc R U P A 1
H33B H 0.3692 0.6554 0.3556 0.130 Uiso 0.654(11) 1 calc R U P A 1
H33C H 0.3631 0.5551 0.4058 0.130 Uiso 0.654(11) 1 calc R U P A 1
C34 C 0.4697(5) 0.6020(12) 0.3212(3) 0.138(5) Uani 0.654(11) 1 d D U P A 1
H34A H 0.4874 0.6623 0.3486 0.207 Uiso 0.654(11) 1 calc R U P A 1
H34B H 0.4917 0.5494 0.3034 0.207 Uiso 0.654(11) 1 calc R U P A 1
H34C H 0.4492 0.6492 0.2907 0.207 Uiso 0.654(11) 1 calc R U P A 1
C33' C 0.4016(6) 0.6493(13) 0.3662(8) 0.086(2) Uani 0.346(11) 1 d D U P A 2
H33D H 0.3869 0.6758 0.3271 0.130 Uiso 0.346(11) 1 calc R U P A 2
H33E H 0.3773 0.6396 0.3910 0.130 Uiso 0.346(11) 1 calc R U P A 2
H33F H 0.4244 0.7142 0.3829 0.130 Uiso 0.346(11) 1 calc R U P A 2
C34' C 0.4941(4) 0.5097(16) 0.3369(6) 0.071(4) Uani 0.346(11) 1 d D U P A 2
H34D H 0.4907 0.5561 0.2999 0.107 Uiso 0.346(11) 1 calc R U P A 2
H34E H 0.5157 0.5561 0.3665 0.107 Uiso 0.346(11) 1 calc R U P A 2
H34F H 0.5066 0.4243 0.3318 0.107 Uiso 0.346(11) 1 calc R U P A 2
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'
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
C28' Si1 C33' 124.6(6) . .
C28' Si1 C3 112.4(4) . .
C33' Si1 C3 113.1(5) . .
C3 Si1 C34 105.9(3) . .
C28' Si1 C34' 84.5(6) . .
C33' Si1 C34' 114.2(7) . .
C3 Si1 C34' 102.2(4) . .
C3 Si1 C28 111.9(5) . .
C34 Si1 C28 127.2(6) . .
C3 Si1 C33 107.9(3) . .
C34 Si1 C33 106.0(5) . .
C28 Si1 C33 96.0(5) . .
C29 Fe1 C29 180.0 . 5_666
C29 Fe1 C30 138.3(6) . 5_666
C29 Fe1 C30 41.7(6) 5_666 5_666
C29 Fe1 C30 41.7(6) . .
C29 Fe1 C30 138.3(6) 5_666 .
C30 Fe1 C30 180.0 5_666 .
C29 Fe1 C28 135.8(4) . 5_666
C29 Fe1 C28 44.2(4) 5_666 5_666
C30 Fe1 C28 72.2(6) 5_666 5_666
C30 Fe1 C28 107.8(6) . 5_666
C29 Fe1 C28 44.2(4) . .
C29 Fe1 C28 135.8(4) 5_666 .
C30 Fe1 C28 107.8(6) 5_666 .
C30 Fe1 C28 72.2(6) . .
C28 Fe1 C28 180.0(7) 5_666 .
C29 Fe1 C32 64.9(4) . .
C29 Fe1 C32 115.1(4) 5_666 .
C30 Fe1 C32 115.4(6) 5_666 .
C30 Fe1 C32 64.6(6) . .
C28 Fe1 C32 141.6(3) 5_666 .
C28 Fe1 C32 38.4(3) . .
C29 Fe1 C32 115.1(4) . 5_666
C29 Fe1 C32 64.9(4) 5_666 5_666
C30 Fe1 C32 64.6(6) 5_666 5_666
C30 Fe1 C32 115.4(6) . 5_666
C28 Fe1 C32 38.4(3) 5_666 5_666
C28 Fe1 C32 141.6(3) . 5_666
C32 Fe1 C32 180.0(3) . 5_666
C29 Fe1 C31 116.4(5) . 5_666
C29 Fe1 C31 63.6(5) 5_666 5_666
C30 Fe1 C31 37.9(7) 5_666 5_666
C30 Fe1 C31 142.0(7) . 5_666
C28 Fe1 C31 64.5(4) 5_666 5_666
C28 Fe1 C31 115.5(4) . 5_666
C32 Fe1 C31 144.8(3) . 5_666
C32 Fe1 C31 35.2(3) 5_666 5_666
C29 Fe1 C31 63.6(5) . .
C29 Fe1 C31 116.4(5) 5_666 .
C30 Fe1 C31 142.1(7) 5_666 .
C30 Fe1 C31 38.0(7) . .
C28 Fe1 C31 115.5(4) 5_666 .
C28 Fe1 C31 64.5(4) . .
C32 Fe1 C31 35.2(3) . .
C32 Fe1 C31 144.8(3) 5_666 .
C31 Fe1 C31 180.0 5_666 .
C32 C28 C29 100.4(9) . .
C32 C28 Si1 125.1(8) . .
C29 C28 Si1 134.3(9) . .
C32 C28 Fe1 78.9(7) . .
C29 C28 Fe1 61.0(5) . .
Si1 C28 Fe1 120.1(8) . .
C30 C29 C28 112.1(12) . .
C30 C29 Fe1 72.3(9) . .
C28 C29 Fe1 74.8(7) . .
C29 C30 C31 107.2(14) . .
C29 C30 Fe1 66.0(7) . .
C31 C30 Fe1 86.5(10) . .
C32 C31 C30 105.5(10) . .
C32 C31 Fe1 69.2(6) . .
C30 C31 Fe1 55.6(8) . .
C31 C32 C28 113.0(10) . .
C31 C32 Fe1 75.6(6) . .
C28 C32 Fe1 62.7(6) . .
Fe1' Fe1' C32' 103.5(11) 5_666 5_666
Fe1' Fe1' C31' 92.1(13) 5_666 5_666
C32' Fe1' C31' 46.1(7) 5_666 5_666
Fe1' Fe1' C29' 112.3(10) 5_666 .
C32' Fe1' C29' 143.8(7) 5_666 .
C31' Fe1' C29' 134.2(8) 5_666 .
Fe1' Fe1' C30' 96.8(10) 5_666 .
C32' Fe1' C30' 131.3(8) 5_666 .
C31' Fe1' C30' 171.1(9) 5_666 .
C29' Fe1' C30' 40.7(4) . .
Fe1' Fe1' C28' 79.3(9) 5_666 .
C32' Fe1' C28' 161.8(8) 5_666 .
C31' Fe1' C28' 116.3(8) 5_666 .
C29' Fe1' C28' 40.5(4) . .
C30' Fe1' C28' 65.1(5) . .
Fe1' Fe1' C28' 68.9(8) 5_666 5_666
C32' Fe1' C28' 39.1(5) 5_666 5_666
C31' Fe1' C28' 66.3(7) 5_666 5_666
C29' Fe1' C28' 157.8(7) . 5_666
C30' Fe1' C28' 117.6(6) . 5_666
C28' Fe1' C28' 148.2(4) . 5_666
Fe1' Fe1' C32' 45.3(8) 5_666 .
C32' Fe1' C32' 148.8(5) 5_666 .
C31' Fe1' C32' 121.7(8) 5_666 .
C29' Fe1' C32' 67.2(5) . .
C30' Fe1' C32' 65.2(5) . .
C28' Fe1' C32' 37.5(3) . .
C28' Fe1' C32' 112.1(5) 5_666 .
Fe1' Fe1' C31' 57.4(10) 5_666 .
C32' Fe1' C31' 134.7(8) 5_666 .
C31' Fe1' C31' 149.4(5) 5_666 .
C29' Fe1' C31' 66.7(7) . .
C30' Fe1' C31' 39.5(7) . .
C28' Fe1' C31' 62.1(5) . .
C28' Fe1' C31' 98.9(7) 5_666 .
C32' Fe1' C31' 36.7(5) . .
Fe1' Fe1' C30' 54.7(9) 5_666 5_666
C32' Fe1' C30' 64.5(6) 5_666 5_666
C31' Fe1' C30' 37.4(8) 5_666 5_666
C29' Fe1' C30' 143.6(6) . 5_666
C30' Fe1' C30' 151.5(4) . 5_666
C28' Fe1' C30' 104.9(6) . 5_666
C28' Fe1' C30' 56.3(4) 5_666 5_666
C32' Fe1' C30' 90.4(5) . 5_666
C31' Fe1' C30' 112.0(6) . 5_666
C32' C28' C29' 112.5(9) . .
C32' C28' Si1 127.2(8) . .
C29' C28' Si1 120.1(8) . .
C32' C28' Fe1' 76.2(6) . .
C29' C28' Fe1' 65.4(5) . .
Si1 C28' Fe1' 120.9(7) . .
C32' C28' Fe1' 47.3(6) . 5_666
C29' C28' Fe1' 92.1(7) . 5_666
Si1 C28' Fe1' 122.8(7) . 5_666
Fe1' C28' Fe1' 31.8(4) . 5_666
C30' C29' C28' 104.4(10) . .
C30' C29' Fe1' 71.4(6) . .
C28' C29' Fe1' 74.2(6) . .
C29' C30' C31' 111.4(11) . .
C29' C30' Fe1' 68.0(5) . .
C31' C30' Fe1' 81.3(8) . .
C29' C30' Fe1' 82.4(6) . 5_666
C31' C30' Fe1' 52.7(8) . 5_666
Fe1' C30' Fe1' 28.5(4) . 5_666
C32' C31' C30' 102.8(12) . .
C32' C31' Fe1' 54.5(8) . 5_666
C30' C31' Fe1' 89.8(10) . 5_666
C32' C31' Fe1' 67.7(7) . .
C30' C31' Fe1' 59.3(8) . .
Fe1' C31' Fe1' 30.6(5) 5_666 .
C28' C32' C31' 107.9(13) . .
C28' C32' Fe1' 93.7(9) . 5_666
C31' C32' Fe1' 79.4(11) . 5_666
C28' C32' Fe1' 66.3(6) . .
C31' C32' Fe1' 75.6(8) . .
Fe1' C32' Fe1' 31.2(5) 5_666 .
C1 N1 C2 112.4(2) . .
C1 N1 C16 122.9(3) . .
C2 N1 C16 124.6(3) . .
C1 N2 C3 114.0(2) . .
C1 N2 C4 122.5(2) . .
C3 N2 C4 123.4(2) . .
N1 C1 N2 101.5(2) . .
C3 C2 N1 108.7(3) . .
C2 C3 N2 103.4(3) . .
C2 C3 Si1 126.9(3) . .
N2 C3 Si1 129.5(2) . .
C9 C4 C5 123.0(3) . .
C9 C4 N2 119.2(3) . .
C5 C4 N2 117.9(3) . .
C4 C5 C6 116.7(3) . .
C4 C5 C13 122.1(3) . .
C6 C5 C13 121.2(3) . .
C7 C6 C5 121.3(3) . .
C6 C7 C8 120.6(3) . .
C7 C8 C9 121.1(4) . .
C4 C9 C8 117.4(3) . .
C4 C9 C10 121.8(3) . .
C8 C9 C10 120.7(3) . .
C9 C10 C11 109.7(4) . .
C9 C10 C12 113.9(4) . .
C11 C10 C12 109.5(4) . .
C5 C13 C15 110.8(3) . .
C5 C13 C14 114.5(3) . .
C15 C13 C14 109.8(3) . .
C17 C16 C21 123.3(3) . .
C17 C16 N1 118.6(3) . .
C21 C16 N1 118.0(3) . .
C16 C17 C18 117.0(4) . .
C16 C17 C25 123.2(7) . .
C18 C17 C25 119.8(7) . .
C16 C17 C25' 123.5(10) . .
C18 C17 C25' 119.5(10) . .
C19 C18 C17 121.0(4) . .
C18 C19 C20 121.3(4) . .
C19 C20 C21 120.5(4) . .
C16 C21 C20 116.9(4) . .
C16 C21 C22 122.4(3) . .
C20 C21 C22 120.7(4) . .
C16 C21 C22' 121(8) . .
C20 C21 C22' 117(7) . .
C21 C22 C23 112.8(4) . .
C21 C22 C24 110.9(4) . .
C23 C22 C24 110.6(5) . .
C24' C22' C23' 111(3) . .
C24' C22' C21 118(10) . .
C23' C22' C21 124(10) . .
C17 C25 C27 112.8(15) . .
C17 C25 C26 112.3(12) . .
C27 C25 C26 109.0(10) . .
C27' C25' C17 109.3(18) . .
C27' C25' C26' 114.3(16) . .
C17 C25' C26' 110.8(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C28' 1.822(8) .
Si1 C33' 1.816(11) .
Si1 C3 1.879(3) .
Si1 C34 1.866(6) .
Si1 C34' 1.919(9) .
Si1 C28 1.869(10) .
Si1 C33 1.916(7) .
Fe1 C29 1.869(9) .
Fe1 C29 1.869(9) 5_666
Fe1 C30 1.948(17) 5_666
Fe1 C30 1.948(17) .
Fe1 C28 2.062(13) 5_666
Fe1 C28 2.062(13) .
Fe1 C32 2.276(11) .
Fe1 C32 2.276(11) 5_666
Fe1 C31 2.358(10) 5_666
Fe1 C31 2.358(10) .
C28 C32 1.440(12) .
C28 C29 1.490(12) .
C29 C30 1.361(18) .
C30 C31 1.45(2) .
C31 C32 1.405(13) .
Fe1' Fe1' 1.172(14) 5_666
Fe1' C32' 1.607(15) 5_666
Fe1' C31' 1.94(2) 5_666
Fe1' C29' 1.959(10) .
Fe1' C30' 2.003(13) .
Fe1' C28' 2.074(11) .
Fe1' C28' 2.184(15) 5_666
Fe1' C32' 2.200(12) .
Fe1' C31' 2.303(15) .
Fe1' C30' 2.438(15) 5_666
C28' C32' 1.379(11) .
C28' C29' 1.398(11) .
C28' Fe1' 2.184(15) 5_666
C29' C30' 1.377(14) .
C30' C31' 1.48(2) .
C30' Fe1' 2.438(15) 5_666
C31' C32' 1.423(16) .
C31' Fe1' 1.94(2) 5_666
C32' Fe1' 1.607(15) 5_666
N1 C1 1.361(4) .
N1 C2 1.371(4) .
N1 C16 1.445(4) .
N2 C1 1.366(4) .
N2 C3 1.400(4) .
N2 C4 1.448(4) .
C2 C3 1.349(4) .
C4 C9 1.389(4) .
C4 C5 1.396(4) .
C5 C6 1.394(4) .
C5 C13 1.516(5) .
C6 C7 1.370(5) .
C7 C8 1.367(5) .
C8 C9 1.388(5) .
C9 C10 1.517(5) .
C10 C11 1.523(6) .
C10 C12 1.542(6) .
C13 C15 1.526(5) .
C13 C14 1.521(5) .
C16 C17 1.389(5) .
C16 C21 1.392(5) .
C17 C18 1.391(5) .
C17 C25 1.519(12) .
C17 C25' 1.518(17) .
C18 C19 1.364(6) .
C19 C20 1.369(6) .
C20 C21 1.400(5) .
C21 C22 1.511(5) .
C21 C22' 1.53(2) .
C22 C23 1.516(7) .
C22 C24 1.522(8) .
C22' C24' 1.52(2) .
C22' C23' 1.51(2) .
C25 C27 1.529(11) .
C25 C26 1.539(10) .
C25' C27' 1.514(14) .
C25' C26' 1.526(16) .
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_4
C3 Si1 C28 C32 -94.9(12) . .
C34 Si1 C28 C32 132.5(11) . .
C33 Si1 C28 C32 17.2(12) . .
C3 Si1 C28 C29 89.8(14) . .
C34 Si1 C28 C29 -42.8(17) . .
C33 Si1 C28 C29 -158.2(13) . .
C3 Si1 C28 Fe1 167.3(5) . .
C34 Si1 C28 Fe1 34.7(11) . .
C33 Si1 C28 Fe1 -80.6(7) . .
C32 C28 C29 C30 -7.8(15) . .
Si1 C28 C29 C30 168.3(14) . .
Fe1 C28 C29 C30 63.2(11) . .
C32 C28 C29 Fe1 -71.0(8) . .
Si1 C28 C29 Fe1 105.1(14) . .
C30 Fe1 C29 C30 179.996(5) 5_666 .
C28 Fe1 C29 C30 60.3(12) 5_666 .
C28 Fe1 C29 C30 -119.7(12) . .
C32 Fe1 C29 C30 -79.2(10) . .
C32 Fe1 C29 C30 100.8(10) 5_666 .
C31 Fe1 C29 C30 140.0(10) 5_666 .
C31 Fe1 C29 C30 -40.0(10) . .
C30 Fe1 C29 C28 -60.3(12) 5_666 .
C30 Fe1 C29 C28 119.7(12) . .
C28 Fe1 C29 C28 179.996(3) 5_666 .
C32 Fe1 C29 C28 40.5(6) . .
C32 Fe1 C29 C28 -139.5(6) 5_666 .
C31 Fe1 C29 C28 -100.3(7) 5_666 .
C31 Fe1 C29 C28 79.7(7) . .
C28 C29 C30 C31 13.3(17) . .
Fe1 C29 C30 C31 78.0(11) . .
C28 C29 C30 Fe1 -64.7(9) . .
C29 C30 C31 C32 -13.1(16) . .
Fe1 C30 C31 C32 50.5(10) . .
C29 C30 C31 Fe1 -63.6(9) . .
C30 C31 C32 C28 8.5(15) . .
Fe1 C31 C32 C28 51.4(9) . .
C30 C31 C32 Fe1 -42.9(10) . .
C29 C28 C32 C31 -0.9(13) . .
Si1 C28 C32 C31 -177.6(10) . .
Fe1 C28 C32 C31 -58.4(9) . .
C29 C28 C32 Fe1 57.5(6) . .
Si1 C28 C32 Fe1 -119.2(12) . .
C33' Si1 C28' C32' 46.1(15) . .
C3 Si1 C28' C32' -97.1(11) . .
C34' Si1 C28' C32' 161.9(12) . .
C33' Si1 C28' C29' -127.4(11) . .
C3 Si1 C28' C29' 89.4(9) . .
C34' Si1 C28' C29' -11.7(10) . .
C33' Si1 C28' Fe1' -49.9(11) . .
C3 Si1 C28' Fe1' 166.9(5) . .
C34' Si1 C28' Fe1' 65.9(7) . .
C33' Si1 C28' Fe1' -12.3(13) . 5_666
C3 Si1 C28' Fe1' -155.5(6) . 5_666
C34' Si1 C28' Fe1' 103.5(9) . 5_666
C32' C28' C29' C30' 3.7(12) . .
Si1 C28' C29' C30' 178.2(8) . .
Fe1' C28' C29' C30' 65.5(7) . .
Fe1' C28' C29' C30' 47.7(8) 5_666 .
C32' C28' C29' Fe1' -61.7(9) . .
Si1 C28' C29' Fe1' 112.7(9) . .
Fe1' C28' C29' Fe1' -17.7(6) 5_666 .
C28' C29' C30' C31' 3.0(14) . .
Fe1' C29' C30' C31' 70.5(11) . .
C28' C29' C30' Fe1' -67.5(7) . .
C28' C29' C30' Fe1' -41.9(8) . 5_666
Fe1' C29' C30' Fe1' 25.5(4) . 5_666
C29' C30' C31' C32' -8.1(17) . .
Fe1' C30' C31' C32' 54.0(11) . .
Fe1' C30' C31' C32' 53.4(9) 5_666 .
C29' C30' C31' Fe1' -61.6(11) . 5_666
Fe1' C30' C31' Fe1' 0.5(8) . 5_666
C29' C30' C31' Fe1' -62.1(8) . .
Fe1' C30' C31' Fe1' -0.5(8) 5_666 .
C29' C28' C32' C31' -9.1(15) . .
Si1 C28' C32' C31' 176.9(11) . .
Fe1' C28' C32' C31' -64.6(10) . .
Fe1' C28' C32' C31' -80.0(12) 5_666 .
C29' C28' C32' Fe1' 70.9(11) . 5_666
Si1 C28' C32' Fe1' -103.1(11) . 5_666
Fe1' C28' C32' Fe1' 15.4(8) . 5_666
C29' C28' C32' Fe1' 55.5(8) . .
Si1 C28' C32' Fe1' -118.5(11) . .
Fe1' C28' C32' Fe1' -15.4(8) 5_666 .
C30' C31' C32' C28' 10.0(16) . .
Fe1' C31' C32' C28' 90.4(10) 5_666 .
Fe1' C31' C32' C28' 58.7(9) . .
C30' C31' C32' Fe1' -80.5(12) . 5_666
Fe1' C31' C32' Fe1' -31.8(5) . 5_666
C30' C31' C32' Fe1' -48.7(10) . .
Fe1' C31' C32' Fe1' 31.8(5) 5_666 .
C2 N1 C1 N2 -0.4(3) . .
C16 N1 C1 N2 -176.1(3) . .
C3 N2 C1 N1 0.0(3) . .
C4 N2 C1 N1 -179.2(3) . .
C1 N1 C2 C3 0.6(4) . .
C16 N1 C2 C3 176.2(3) . .
N1 C2 C3 N2 -0.5(4) . .
N1 C2 C3 Si1 -175.1(3) . .
C1 N2 C3 C2 0.3(4) . .
C4 N2 C3 C2 179.6(3) . .
C1 N2 C3 Si1 174.7(3) . .
C4 N2 C3 Si1 -6.1(5) . .
C28' Si1 C3 C2 -121.3(5) . .
C33' Si1 C3 C2 91.1(8) . .
C34 Si1 C3 C2 5.4(7) . .
C34' Si1 C3 C2 -32.2(6) . .
C28 Si1 C3 C2 -137.1(5) . .
C33 Si1 C3 C2 118.5(5) . .
C28' Si1 C3 N2 65.5(5) . .
C33' Si1 C3 N2 -82.1(8) . .
C34 Si1 C3 N2 -167.8(6) . .
C34' Si1 C3 N2 154.6(6) . .
C28 Si1 C3 N2 49.7(5) . .
C33 Si1 C3 N2 -54.6(5) . .
C1 N2 C4 C9 -88.8(4) . .
C3 N2 C4 C9 92.0(4) . .
C1 N2 C4 C5 91.2(4) . .
C3 N2 C4 C5 -88.0(4) . .
C9 C4 C5 C6 -2.4(5) . .
N2 C4 C5 C6 177.5(3) . .
C9 C4 C5 C13 173.9(3) . .
N2 C4 C5 C13 -6.1(4) . .
C4 C5 C6 C7 0.1(5) . .
C13 C5 C6 C7 -176.2(3) . .
C5 C6 C7 C8 1.2(6) . .
C6 C7 C8 C9 -0.4(6) . .
C5 C4 C9 C8 3.2(5) . .
N2 C4 C9 C8 -176.7(3) . .
C5 C4 C9 C10 -173.9(3) . .
N2 C4 C9 C10 6.2(5) . .
C7 C8 C9 C4 -1.7(6) . .
C7 C8 C9 C10 175.4(4) . .
C4 C9 C10 C11 85.9(5) . .
C8 C9 C10 C11 -91.1(4) . .
C4 C9 C10 C12 -150.9(4) . .
C8 C9 C10 C12 32.0(6) . .
C4 C5 C13 C15 -81.2(4) . .
C6 C5 C13 C15 94.9(4) . .
C4 C5 C13 C14 154.0(3) . .
C6 C5 C13 C14 -29.8(5) . .
C1 N1 C16 C17 -89.0(4) . .
C2 N1 C16 C17 95.8(4) . .
C1 N1 C16 C21 90.3(4) . .
C2 N1 C16 C21 -84.9(4) . .
C21 C16 C17 C18 -0.6(6) . .
N1 C16 C17 C18 178.7(3) . .
C21 C16 C17 C25 178.9(5) . .
N1 C16 C17 C25 -1.8(6) . .
C21 C16 C17 C25' 178.1(7) . .
N1 C16 C17 C25' -2.6(8) . .
C16 C17 C18 C19 -0.2(7) . .
C25 C17 C18 C19 -179.7(6) . .
C25' C17 C18 C19 -178.9(8) . .
C17 C18 C19 C20 1.1(9) . .
C18 C19 C20 C21 -1.3(9) . .
C17 C16 C21 C20 0.4(6) . .
N1 C16 C21 C20 -178.9(4) . .
C17 C16 C21 C22 -178.7(4) . .
N1 C16 C21 C22 2.0(6) . .
C17 C16 C21 C22' -154(21) . .
N1 C16 C21 C22' 27(21) . .
C19 C20 C21 C16 0.6(7) . .
C19 C20 C21 C22 179.7(5) . .
C19 C20 C21 C22' 156(21) . .
C16 C21 C22 C23 -129.9(5) . .
C20 C21 C22 C23 51.1(6) . .
C16 C21 C22 C24 105.5(5) . .
C20 C21 C22 C24 -73.6(6) . .
C16 C21 C22' C24' -25(36) . .
C20 C21 C22' C24' -179(22) . .
C16 C21 C22' C23' -173(20) . .
C20 C21 C22' C23' 32(32) . .
C16 C17 C25 C27 -125.3(16) . .
C18 C17 C25 C27 54.1(17) . .
C16 C17 C25 C26 111.0(15) . .
C18 C17 C25 C26 -69.5(17) . .
C16 C17 C25' C27' -98(3) . .
C18 C17 C25' C27' 81(3) . .
C16 C17 C25' C26' 135(2) . .
C18 C17 C25' C26' -46(2) . .
