#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:39:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179510 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/07/4340773.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_4340773
loop_
_publ_author_name
'Lin, Chun-Yi'
'Fettinger, James C.'
'Grandjean, Fernande'
'Long, Gary J.'
'Power, Philip P.'
_publ_section_title
;
 Synthesis, structure, and magnetic and electrochemical properties of
 quasi-linear and linear iron(i), cobalt(i), and nickel(i) amido
 complexes.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9400
_journal_page_last               9406
_journal_paper_doi               10.1021/ic501534f
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C30 H52 Fe N2 Si2, C20 H44 K O8'
_chemical_formula_sum            'C50 H96 Fe K N2 O8 Si2'
_chemical_formula_weight         1004.41
_chemical_name_systematic
; 
 ? 
;
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 105.6654(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   49.241(5)
_cell_length_b                   9.8527(9)
_cell_length_c                   25.173(2)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.44
_cell_volume                     11759.2(19)
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_collection       'Apex2 (2013.6-2) (Bruker, 2013)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0353
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -63
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            52067
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.680
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.8749
_exptl_absorpt_correction_T_min  0.7215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1 (Sheldrick, 2012)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_description       Block
_exptl_crystal_F_000             4376
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.481
_exptl_crystal_size_min          0.158
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         13514
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0430
_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)+(0.0457P)²+17.8642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1104
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11334
_reflns_number_total             13514
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic501534f_si_002.cif
_cod_data_source_block           cyl079fmi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340770--4340773.cif.
;
_cod_original_cell_volume        11759.3(19)
_cod_database_code               4340773
#BEGIN Tags that were not found in dictionaries:
_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   0.766
_shelx_estimated_absorpt_t_max   0.937
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
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
Fe1 Fe 0.11830(2) 0.52038(3) 0.27017(2) 0.02050(7) Uani 1 1 d . . . . .
C1 C 0.10404(3) 0.40815(17) 0.36665(6) 0.0191(3) Uani 1 1 d . . . . .
N1 N 0.09362(3) 0.46029(15) 0.31245(6) 0.0206(3) Uani 1 1 d . . . . .
Si1 Si 0.05853(2) 0.47416(6) 0.28022(2) 0.03166(13) Uani 1 1 d . . . . .
C2 C 0.10900(4) 0.49414(18) 0.41359(7) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.13835(3) 0.58799(16) 0.22013(6) 0.0247(3) Uani 1 1 d . . . . .
Si2 Si 0.12098(2) 0.69630(5) 0.16903(2) 0.02482(11) Uani 1 1 d . . . . .
C3 C 0.11971(4) 0.4394(2) 0.46633(7) 0.0287(4) Uani 1 1 d . . . . .
H3 H 0.1227 0.4973 0.4975 0.034 Uiso 1 1 calc R U . . .
C4 C 0.12612(4) 0.3028(2) 0.47425(7) 0.0314(4) Uani 1 1 d . . . . .
H4 H 0.1340 0.2679 0.5103 0.038 Uiso 1 1 calc R U . . .
C5 C 0.12083(4) 0.21800(19) 0.42876(7) 0.0278(4) Uani 1 1 d . . . . .
H5 H 0.1249 0.1240 0.4341 0.033 Uiso 1 1 calc R U . . .
C6 C 0.10964(3) 0.26697(18) 0.37529(7) 0.0221(3) Uani 1 1 d . . . . .
C7 C 0.10244(4) 0.64481(19) 0.40809(8) 0.0293(4) Uani 1 1 d . . . . .
H7 H 0.0972 0.6684 0.3680 0.035 Uiso 1 1 calc R U . . .
C8 C 0.07704(5) 0.6777(3) 0.43066(12) 0.0528(6) Uani 1 1 d . . . . .
H8A H 0.0609 0.6217 0.4116 0.079 Uiso 1 1 calc R U . . .
H8B H 0.0721 0.7739 0.4244 0.079 Uiso 1 1 calc R U . . .
H8C H 0.0819 0.6585 0.4703 0.079 Uiso 1 1 calc R U . . .
C9 C 0.12764(5) 0.7332(2) 0.43747(9) 0.0399(5) Uani 1 1 d . . . . .
H9A H 0.1334 0.7104 0.4768 0.060 Uiso 1 1 calc R U . . .
H9B H 0.1223 0.8291 0.4329 0.060 Uiso 1 1 calc R U . . .
H9C H 0.1434 0.7165 0.4214 0.060 Uiso 1 1 calc R U . . .
C10 C 0.10464(4) 0.16833(19) 0.32705(8) 0.0287(4) Uani 1 1 d . . . . .
H10 H 0.0910 0.2189 0.2968 0.034 Uiso 0.35 1 calc R U P A 1
H10B H 0.0952 0.2156 0.2917 0.034 Uiso 0.65 1 calc R U P B 2
C11 C 0.1303(2) 0.1507(10) 0.3042(3) 0.0344(17) Uani 0.35 1 d . U P C 1
H11A H 0.1296 0.2185 0.2753 0.052 Uiso 0.35 1 calc R U P C 1
H11B H 0.1300 0.0595 0.2886 0.052 Uiso 0.35 1 calc R U P C 1
H11C H 0.1476 0.1629 0.3340 0.052 Uiso 0.35 1 calc R U P C 1
C11B C 0.13325(13) 0.1096(7) 0.3245(2) 0.0556(15) Uani 0.65 1 d . U P C 2
H11D H 0.1442 0.1803 0.3123 0.083 Uiso 0.65 1 calc R U P C 2
H11E H 0.1301 0.0336 0.2985 0.083 Uiso 0.65 1 calc R U P C 2
H11F H 0.1437 0.0776 0.3613 0.083 Uiso 0.65 1 calc R U P C 2
C12 C 0.08770(6) 0.0437(2) 0.33465(10) 0.0471(6) Uani 1 1 d . . . . .
H12A H 0.0987 -0.0102 0.3658 0.071 Uiso 1 1 calc R U . . .
H12B H 0.0835 -0.0114 0.3010 0.071 Uiso 1 1 calc R U . . .
H12C H 0.0700 0.0726 0.3420 0.071 Uiso 1 1 calc R U . . .
C13 C 0.03701(4) 0.3788(3) 0.31929(8) 0.0384(5) Uani 1 1 d . . . . .
H13A H 0.0422 0.2826 0.3213 0.058 Uiso 1 1 calc R U . . .
H13B H 0.0169 0.3884 0.3003 0.058 Uiso 1 1 calc R U . . .
H13C H 0.0407 0.4158 0.3567 0.058 Uiso 1 1 calc R U . . .
C14 C 0.04999(5) 0.4065(4) 0.20801(9) 0.0659(9) Uani 1 1 d . . . . .
H14A H 0.0590 0.4636 0.1857 0.099 Uiso 1 1 calc R U . . .
H14B H 0.0295 0.4071 0.1920 0.099 Uiso 1 1 calc R U . . .
H14C H 0.0571 0.3134 0.2086 0.099 Uiso 1 1 calc R U . . .
C15 C 0.04532(5) 0.6546(3) 0.27460(14) 0.0679(9) Uani 1 1 d . . . . .
H15A H 0.0477 0.6920 0.3116 0.102 Uiso 1 1 calc R U . . .
H15B H 0.0253 0.6562 0.2544 0.102 Uiso 1 1 calc R U . . .
H15C H 0.0561 0.7092 0.2549 0.102 Uiso 1 1 calc R U . . .
C16 C 0.16646(17) 0.5602(7) 0.2287(4) 0.0238(15) Uani 0.59 1 d D . P D 1
C17 C 0.18791(10) 0.6483(5) 0.2587(2) 0.0204(10) Uani 0.59 1 d D . P D 1
C18 C 0.21636(10) 0.6136(6) 0.2674(2) 0.0294(10) Uani 0.59 1 d D . P D 1
H18 H 0.2305 0.6741 0.2872 0.035 Uiso 0.59 1 calc R U P D 1
C19 C 0.22431(10) 0.4934(6) 0.2477(2) 0.0315(10) Uani 0.59 1 d D . P D 1
H19 H 0.2437 0.4714 0.2548 0.038 Uiso 0.59 1 calc R U P D 1
C20 C 0.20422(12) 0.4050(6) 0.2178(2) 0.0338(12) Uani 0.59 1 d D . P D 1
H20 H 0.2097 0.3236 0.2034 0.041 Uiso 0.59 1 calc R U P D 1
C21 C 0.17551(14) 0.4365(7) 0.2088(3) 0.0295(15) Uani 0.59 1 d D . P D 1
C22 C 0.18033(9) 0.7794(4) 0.28265(19) 0.0215(9) Uani 0.59 1 d D . P D 1
H22 H 0.1609 0.8050 0.2608 0.026 Uiso 0.59 1 calc R U P D 1
C23 C 0.17949(13) 0.7569(6) 0.3422(2) 0.0327(11) Uani 0.59 1 d D . P D 1
H23A H 0.1665 0.6826 0.3435 0.049 Uiso 0.59 1 calc R U P D 1
H23B H 0.1730 0.8401 0.3563 0.049 Uiso 0.59 1 calc R U P D 1
H23C H 0.1984 0.7337 0.3649 0.049 Uiso 0.59 1 calc R U P D 1
C24 C 0.19992(13) 0.8983(6) 0.2789(3) 0.0417(13) Uani 0.59 1 d D . P D 1
H24A H 0.2186 0.8824 0.3043 0.063 Uiso 0.59 1 calc R U P D 1
H24B H 0.1921 0.9828 0.2891 0.063 Uiso 0.59 1 calc R U P D 1
H24C H 0.2016 0.9056 0.2411 0.063 Uiso 0.59 1 calc R U P D 1
C25 C 0.15421(14) 0.3347(7) 0.1752(3) 0.0328(14) Uani 0.59 1 d D . P D 1
H25 H 0.1357 0.3546 0.1828 0.039 Uiso 0.59 1 calc R U P D 1
C26 C 0.1500(4) 0.3547(14) 0.1128(4) 0.040(2) Uani 0.59 1 d D . P D 1
H26A H 0.1468 0.4511 0.1036 0.060 Uiso 0.59 1 calc R U P D 1
H26B H 0.1335 0.3022 0.0923 0.060 Uiso 0.59 1 calc R U P D 1
H26C H 0.1668 0.3234 0.1026 0.060 Uiso 0.59 1 calc R U P D 1
C27 C 0.16085(14) 0.1837(6) 0.1896(3) 0.0543(14) Uani 0.59 1 d D U P D 1
H27A H 0.1521 0.1274 0.1574 0.081 Uiso 0.59 1 calc R U P D 1
H27B H 0.1534 0.1580 0.2205 0.081 Uiso 0.59 1 calc R U P D 1
H27C H 0.1813 0.1699 0.1999 0.081 Uiso 0.59 1 calc R U P D 1
C16B C 0.1674(2) 0.5319(11) 0.2266(6) 0.021(2) Uani 0.41 1 d D U P D 2
C17B C 0.19092(19) 0.6105(9) 0.2559(4) 0.035(2) Uani 0.41 1 d D U P D 2
C18B C 0.21795(17) 0.5635(9) 0.2616(4) 0.037(2) Uani 0.41 1 d D U P D 2
H18B H 0.2338 0.6149 0.2814 0.044 Uiso 0.41 1 calc R U P D 2
C19B C 0.2217(2) 0.4423(9) 0.2384(4) 0.044(2) Uani 0.41 1 d D U P D 2
H19B H 0.2403 0.4097 0.2423 0.052 Uiso 0.41 1 calc R U P D 2
C20B C 0.19875(19) 0.3648(9) 0.2090(4) 0.039(2) Uani 0.41 1 d D U P D 2
H20B H 0.2021 0.2806 0.1935 0.047 Uiso 0.41 1 calc R U P D 2
C21B C 0.17112(18) 0.4084(10) 0.2018(5) 0.024(2) Uani 0.41 1 d D U P D 2
C22B C 0.18596(19) 0.7440(9) 0.2811(4) 0.043(2) Uani 0.41 1 d D U P D 2
H22B H 0.1666 0.7748 0.2607 0.051 Uiso 0.41 1 calc R U P D 2
C23B C 0.1860(3) 0.7275(14) 0.3422(5) 0.073(4) Uani 0.41 1 d D U P D 2
H23D H 0.1680 0.6886 0.3441 0.110 Uiso 0.41 1 calc R U P D 2
H23E H 0.1886 0.8165 0.3603 0.110 Uiso 0.41 1 calc R U P D 2
H23F H 0.2014 0.6671 0.3608 0.110 Uiso 0.41 1 calc R U P D 2
C24B C 0.2064(3) 0.8607(11) 0.2774(6) 0.068(4) Uani 0.41 1 d D U P D 2
H24D H 0.2256 0.8246 0.2838 0.102 Uiso 0.41 1 calc R U P D 2
H24E H 0.2061 0.9293 0.3054 0.102 Uiso 0.41 1 calc R U P D 2
H24F H 0.2005 0.9021 0.2407 0.102 Uiso 0.41 1 calc R U P D 2
C25B C 0.14604(19) 0.3317(10) 0.1678(5) 0.029(2) Uani 0.41 1 d D U P D 2
H25B H 0.1285 0.3721 0.1737 0.034 Uiso 0.41 1 calc R U P D 2
C26B C 0.1450(5) 0.343(2) 0.1064(5) 0.042(4) Uani 0.41 1 d D U P D 2
H26D H 0.1424 0.4382 0.0949 0.064 Uiso 0.41 1 calc R U P D 2
H26E H 0.1292 0.2891 0.0845 0.064 Uiso 0.41 1 calc R U P D 2
H26F H 0.1627 0.3088 0.1006 0.064 Uiso 0.41 1 calc R U P D 2
C27B C 0.1475(2) 0.1803(10) 0.1841(5) 0.060(2) Uani 0.41 1 d D U P D 2
H27D H 0.1628 0.1362 0.1724 0.091 Uiso 0.41 1 calc R U P D 2
H27E H 0.1296 0.1362 0.1661 0.091 Uiso 0.41 1 calc R U P D 2
H27F H 0.1512 0.1724 0.2242 0.091 Uiso 0.41 1 calc R U P D 2
C28 C 0.09275(4) 0.6137(2) 0.11259(8) 0.0348(4) Uani 1 1 d . . . . .
H28A H 0.1012 0.5417 0.0953 0.052 Uiso 1 1 calc R U . . .
H28B H 0.0841 0.6817 0.0848 0.052 Uiso 1 1 calc R U . . .
H28C H 0.0783 0.5745 0.1283 0.052 Uiso 1 1 calc R U . . .
C29 C 0.14617(4) 0.7777(2) 0.13416(8) 0.0343(4) Uani 1 1 d . . . . .
H29A H 0.1605 0.8288 0.1614 0.052 Uiso 1 1 calc R U . . .
H29B H 0.1358 0.8394 0.1052 0.052 Uiso 1 1 calc R U . . .
H29C H 0.1554 0.7072 0.1177 0.052 Uiso 1 1 calc R U . . .
C30 C 0.10252(6) 0.8360(2) 0.19633(9) 0.0458(6) Uani 1 1 d . . . . .
H30A H 0.0903 0.7965 0.2172 0.069 Uiso 1 1 calc R U . . .
H30B H 0.0911 0.8894 0.1655 0.069 Uiso 1 1 calc R U . . .
H30C H 0.1165 0.8949 0.2206 0.069 Uiso 1 1 calc R U . . .
C31 C 0.42459(5) 0.5549(2) 0.45394(10) 0.0408(5) Uani 1 1 d . . . . .
H31A H 0.4236 0.5109 0.4181 0.049 Uiso 1 1 calc R U . . .
H31B H 0.4071 0.6085 0.4499 0.049 Uiso 1 1 calc R U . . .
K31 K 0.5000 0.5000 0.5000 0.03492(14) Uani 1 2 d S . P E .
O31 O 0.44848(3) 0.64188(13) 0.46893(5) 0.0314(3) Uani 1 1 d . . . . .
C32 C 0.44765(5) 0.7422(2) 0.42772(8) 0.0374(5) Uani 1 1 d . . . . .
H32A H 0.4301 0.7964 0.4216 0.045 Uiso 1 1 calc R U . . .
H32B H 0.4478 0.6979 0.3925 0.045 Uiso 1 1 calc R U . . .
C33 C 0.47283(5) 0.83254(19) 0.44662(8) 0.0365(5) Uani 1 1 d . . . . .
H33A H 0.4718 0.9076 0.4200 0.044 Uiso 1 1 calc R U . . .
H33B H 0.4733 0.8724 0.4830 0.044 Uiso 1 1 calc R U . . .
O33 O 0.49769(3) 0.75449(13) 0.45077(5) 0.0319(3) Uani 1 1 d . . . . .
C34 C 0.52300(5) 0.83294(19) 0.46546(8) 0.0353(5) Uani 1 1 d . . . . .
H34A H 0.5261 0.8689 0.5033 0.042 Uiso 1 1 calc R U . . .
H34B H 0.5214 0.9107 0.4399 0.042 Uiso 1 1 calc R U . . .
C35 C 0.54727(5) 0.7446(2) 0.46240(9) 0.0368(5) Uani 1 1 d . . . . .
H35A H 0.5438 0.7048 0.4250 0.044 Uiso 1 1 calc R U . . .
H35B H 0.5648 0.7991 0.4699 0.044 Uiso 1 1 calc R U . . .
O35 O 0.55021(3) 0.63908(13) 0.50262(5) 0.0317(3) Uani 1 1 d . . . . .
C36 C 0.57312(5) 0.5514(2) 0.50229(10) 0.0407(5) Uani 1 1 d . . . . .
H36A H 0.5909 0.6041 0.5097 0.049 Uiso 1 1 calc R U . . .
H36B H 0.5699 0.5077 0.4657 0.049 Uiso 1 1 calc R U . . .
C37 C 0.47126(9) 0.5397(4) 0.29073(12) 0.0873(12) Uani 1 1 d . . . . .
H37A H 0.4720 0.4535 0.2717 0.131 Uiso 1 1 calc R U . . .
H37B H 0.4739 0.6150 0.2672 0.131 Uiso 1 1 calc R U . . .
H37C H 0.4529 0.5486 0.2986 0.131 Uiso 1 1 calc R U . . .
C38 C 0.49400(7) 0.5426(4) 0.34318(12) 0.0716(9) Uani 1 1 d . . . . .
H38A H 0.5121 0.5199 0.3352 0.086 Uiso 1 1 calc R U . . .
H38B H 0.4956 0.6363 0.3580 0.086 Uiso 1 1 calc R U . . .
O38 O 0.49002(5) 0.45260(17) 0.38462(8) 0.0724(7) Uani 1 1 d D . . . .
C39 C 0.49635(12) 0.3215(4) 0.35902(17) 0.0532(11) Uani 0.57 1 d D U P E 1
H39A H 0.4819 0.3058 0.3237 0.064 Uiso 0.57 1 calc R U P E 1
H39B H 0.5150 0.3282 0.3512 0.064 Uiso 0.57 1 calc R U P E 1
C39B C 0.47534(10) 0.3141(4) 0.38174(19) 0.0335(9) Uani 0.43 1 d D U P E 2
H39C H 0.4641 0.3099 0.4089 0.040 Uiso 0.43 1 calc R U P E 2
H39D H 0.4626 0.2991 0.3444 0.040 Uiso 0.43 1 calc R U P E 2
C40 C 0.49645(7) 0.2163(3) 0.39365(15) 0.0733(9) Uani 1 1 d D . . . .
H40A H 0.5129 0.2238 0.4258 0.110 Uiso 0.57 1 calc R U P E 1
H40B H 0.4974 0.1307 0.3744 0.110 Uiso 0.57 1 calc R U P E 1
H40C H 0.4791 0.2182 0.4058 0.110 Uiso 0.57 1 calc R U P E 1
H40D H 0.5043 0.2094 0.4337 0.110 Uiso 0.43 1 calc R U P E 2
H40E H 0.5114 0.2421 0.3767 0.110 Uiso 0.43 1 calc R U P E 2
H40F H 0.4885 0.1284 0.3790 0.110 Uiso 0.43 1 calc R U P E 2
C41 C 0.21358(5) 0.2490(3) 0.35448(8) 0.0482(6) Uani 1 1 d . . . . .
H41A H 0.2028 0.2919 0.3196 0.058 Uiso 1 1 calc R U . . .
H41B H 0.2041 0.1628 0.3591 0.058 Uiso 1 1 calc R U . . .
K41 K 0.2500 0.2500 0.5000 0.02602(12) Uani 1 2 d S . P . .
O41 O 0.21449(3) 0.33746(16) 0.39984(6) 0.0354(3) Uani 1 1 d . . . . .
C42 C 0.24320(5) 0.2216(3) 0.35272(9) 0.0525(7) Uani 1 1 d . . . . .
H42A H 0.2432 0.1717 0.3186 0.063 Uiso 1 1 calc R U . . .
H42B H 0.2534 0.3082 0.3529 0.063 Uiso 1 1 calc R U . . .
O42 O 0.25687(3) 0.14254(17) 0.39991(6) 0.0400(3) Uani 1 1 d . . . . .
C43 C 0.28606(5) 0.1218(3) 0.40357(10) 0.0481(6) Uani 1 1 d . . . . .
H43A H 0.2960 0.2102 0.4076 0.058 Uiso 1 1 calc R U . . .
H43B H 0.2881 0.0774 0.3696 0.058 Uiso 1 1 calc R U . . .
C44 C 0.29867(5) 0.0342(3) 0.45244(11) 0.0514(6) Uani 1 1 d . . . . .
H44A H 0.2878 -0.0511 0.4499 0.062 Uiso 1 1 calc R U . . .
H44B H 0.3183 0.0108 0.4534 0.062 Uiso 1 1 calc R U . . .
O44 O 0.29818(3) 0.10543(15) 0.50111(6) 0.0357(3) Uani 1 1 d . . . . .
C45 C 0.31019(5) 0.0297(2) 0.55025(11) 0.0463(6) Uani 1 1 d . . . . .
H45A H 0.3290 -0.0054 0.5498 0.056 Uiso 1 1 calc R U . . .
H45B H 0.2980 -0.0486 0.5525 0.056 Uiso 1 1 calc R U . . .
C46 C 0.31295(4) 0.1204(3) 0.59878(10) 0.0435(5) Uani 1 1 d . . . . .
H46A H 0.3223 0.0712 0.6332 0.052 Uiso 1 1 calc R U . . .
H46B H 0.3246 0.2005 0.5958 0.052 Uiso 1 1 calc R U . . .
C47 C 0.32745(7) 0.5178(3) 0.46274(14) 0.0419(7) Uani 0.71 1 d D . P F 1
H47A H 0.3206 0.4724 0.4270 0.063 Uiso 0.71 1 calc R U P F 1
H47B H 0.3478 0.5031 0.4769 0.063 Uiso 0.71 1 calc R U P F 1
H47C H 0.3236 0.6154 0.4582 0.063 Uiso 0.71 1 calc R U P F 1
C48 C 0.31281(6) 0.4610(3) 0.50241(14) 0.0396(7) Uani 0.71 1 d D . P F 1
H48A H 0.3193 0.3666 0.5114 0.048 Uiso 0.71 1 calc R U P F 1
H48B H 0.3183 0.5144 0.5370 0.048 Uiso 0.71 1 calc R U P F 1
O48 O 0.28310(6) 0.4610(3) 0.48272(16) 0.0544(7) Uani 0.71 1 d D . P F 1
C49 C 0.27071(9) 0.5967(5) 0.4801(3) 0.0883(18) Uani 0.71 1 d D . P F 1
H49A H 0.2546 0.5948 0.4966 0.106 Uiso 0.71 1 calc R U P F 1
H49B H 0.2849 0.6610 0.5015 0.106 Uiso 0.71 1 calc R U P F 1
C50 C 0.26113(11) 0.6420(6) 0.4235(2) 0.0890(16) Uani 0.71 1 d D . P F 1
H50A H 0.2484 0.5741 0.4015 0.133 Uiso 0.71 1 calc R U P F 1
H50B H 0.2774 0.6541 0.4085 0.133 Uiso 0.71 1 calc R U P F 1
H50C H 0.2511 0.7285 0.4220 0.133 Uiso 0.71 1 calc R U P F 1
C47B C 0.3080(2) 0.4869(11) 0.5526(4) 0.068(3) Uani 0.29 1 d D . P F 2
H47D H 0.2907 0.4780 0.5642 0.102 Uiso 0.29 1 calc R U P F 2
H47E H 0.3218 0.5408 0.5799 0.102 Uiso 0.29 1 calc R U P F 2
H47F H 0.3159 0.3966 0.5498 0.102 Uiso 0.29 1 calc R U P F 2
C48B C 0.3019(2) 0.5537(12) 0.4995(4) 0.072(3) Uani 0.29 1 d D . P F 2
H48C H 0.2990 0.6521 0.5038 0.086 Uiso 0.29 1 calc R U P F 2
H48D H 0.3178 0.5415 0.4828 0.086 Uiso 0.29 1 calc R U P F 2
O48B O 0.27708(16) 0.4948(8) 0.4654(4) 0.0544(7) Uani 0.29 1 d D . P F 2
C49B C 0.2689(2) 0.5544(9) 0.4109(4) 0.061(3) Uani 0.29 1 d D . P F 2
H49C H 0.2649 0.6516 0.4151 0.074 Uiso 0.29 1 calc R U P F 2
H49D H 0.2510 0.5114 0.3903 0.074 Uiso 0.29 1 calc R U P F 2
C50B C 0.2884(2) 0.5462(13) 0.3764(4) 0.076(3) Uani 0.29 1 d D . P F 2
H50D H 0.3054 0.5991 0.3933 0.114 Uiso 0.29 1 calc R U P F 2
H50E H 0.2793 0.5827 0.3397 0.114 Uiso 0.29 1 calc R U P F 2
H50F H 0.2936 0.4512 0.3731 0.114 Uiso 0.29 1 calc R U P F 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
K K 0.2009 0.2494 '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'
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
N1 Fe1 N2 171.99(6) . .
N1 C1 C2 121.37(15) . .
N1 C1 C6 120.39(15) . .
C2 C1 C6 118.24(15) . .
C1 N1 Si1 122.96(11) . .
C1 N1 Fe1 121.89(11) . .
Si1 N1 Fe1 115.15(7) . .
N1 Si1 C14 111.48(10) . .
N1 Si1 C13 110.68(8) . .
C14 Si1 C13 108.60(11) . .
N1 Si1 C15 113.35(11) . .
C14 Si1 C15 106.27(16) . .
C13 Si1 C15 106.16(12) . .
C3 C2 C1 119.72(16) . .
C3 C2 C7 118.73(16) . .
C1 C2 C7 121.54(15) . .
C16 N2 Si2 121.5(4) . .
C16B N2 Si2 125.4(6) . .
C16 N2 Fe1 120.3(4) . .
C16B N2 Fe1 116.5(6) . .
Si2 N2 Fe1 117.95(8) . .
N2 Si2 C30 112.00(9) . .
N2 Si2 C29 110.95(9) . .
C30 Si2 C29 107.67(11) . .
N2 Si2 C28 114.49(9) . .
C30 Si2 C28 105.14(11) . .
C29 Si2 C28 106.12(9) . .
C4 C3 C2 121.68(17) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C3 C4 C5 118.88(17) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
C4 C5 C6 121.75(17) . .
C4 C5 H5 119.1 . .
C6 C5 H5 119.1 . .
C5 C6 C1 119.67(16) . .
C5 C6 C10 119.03(16) . .
C1 C6 C10 121.26(15) . .
C2 C7 C9 112.77(16) . .
C2 C7 C8 110.25(17) . .
C9 C7 C8 109.54(18) . .
C2 C7 H7 108.0 . .
C9 C7 H7 108.0 . .
C8 C7 H7 108.0 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6 C10 C12 112.97(17) . .
C6 C10 C11 113.6(4) . .
C12 C10 C11 119.3(4) . .
C6 C10 C11B 108.6(2) . .
C12 C10 C11B 103.9(3) . .
C6 C10 H10 102.7 . .
C12 C10 H10 102.7 . .
C11 C10 H10 102.7 . .
C6 C10 H10B 110.4 . .
C12 C10 H10B 110.4 . .
C11B C10 H10B 110.4 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C11B H11D 109.5 . .
C10 C11B H11E 109.5 . .
H11D C11B H11E 109.5 . .
C10 C11B H11F 109.5 . .
H11D C11B H11F 109.5 . .
H11E C11B H11F 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
Si1 C13 H13A 109.5 . .
Si1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
Si1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
Si1 C14 H14A 109.5 . .
Si1 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
Si1 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Si1 C15 H15A 109.5 . .
Si1 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
Si1 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N2 C16 C17 122.5(6) . .
N2 C16 C21 120.7(6) . .
C17 C16 C21 116.7(6) . .
C18 C17 C16 120.2(5) . .
C18 C17 C22 119.3(4) . .
C16 C17 C22 120.4(5) . .
C19 C18 C17 121.5(5) . .
C19 C18 H18 119.3 . .
C17 C18 H18 119.3 . .
C20 C19 C18 120.5(4) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C19 C20 C21 119.4(5) . .
C19 C20 H20 120.3 . .
C21 C20 H20 120.3 . .
C20 C21 C16 121.7(6) . .
C20 C21 C25 117.0(6) . .
C16 C21 C25 121.3(6) . .
C17 C22 C23 110.0(4) . .
C17 C22 C24 113.6(5) . .
C23 C22 C24 110.7(4) . .
C17 C22 H22 107.4 . .
C23 C22 H22 107.4 . .
C24 C22 H22 107.4 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C25 C26 111.4(7) . .
C21 C25 C27 115.5(5) . .
C26 C25 C27 108.9(7) . .
C21 C25 H25 106.9 . .
C26 C25 H25 106.9 . .
C27 C25 H25 106.9 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C21B C16B C17B 121.2(9) . .
C21B C16B N2 120.4(7) . .
C17B C16B N2 118.3(7) . .
C18B C17B C16B 119.9(8) . .
C18B C17B C22B 120.7(8) . .
C16B C17B C22B 119.4(8) . .
C19B C18B C17B 119.2(8) . .
C19B C18B H18B 120.4 . .
C17B C18B H18B 120.4 . .
C18B C19B C20B 121.5(9) . .
C18B C19B H19B 119.3 . .
C20B C19B H19B 119.3 . .
C21B C20B C19B 121.5(8) . .
C21B C20B H20B 119.3 . .
C19B C20B H20B 119.3 . .
C20B C21B C16B 116.8(8) . .
C20B C21B C25B 122.9(8) . .
C16B C21B C25B 120.3(8) . .
C17B C22B C23B 111.8(8) . .
C17B C22B C24B 116.1(8) . .
C23B C22B C24B 108.2(9) . .
C17B C22B H22B 106.7 . .
C23B C22B H22B 106.7 . .
C24B C22B H22B 106.7 . .
C22B C23B H23D 109.5 . .
C22B C23B H23E 109.5 . .
H23D C23B H23E 109.5 . .
C22B C23B H23F 109.5 . .
H23D C23B H23F 109.5 . .
H23E C23B H23F 109.5 . .
C22B C24B H24D 109.5 . .
C22B C24B H24E 109.5 . .
H24D C24B H24E 109.5 . .
C22B C24B H24F 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
C21B C25B C26B 109.6(11) . .
C21B C25B C27B 111.2(8) . .
C26B C25B C27B 108.9(11) . .
C21B C25B H25B 109.0 . .
C26B C25B H25B 109.0 . .
C27B C25B H25B 109.0 . .
C25B C26B H26D 109.5 . .
C25B C26B H26E 109.5 . .
H26D C26B H26E 109.5 . .
C25B C26B H26F 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
C25B C27B H27D 109.5 . .
C25B C27B H27E 109.5 . .
H27D C27B H27E 109.5 . .
C25B C27B H27F 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
Si2 C28 H28A 109.5 . .
Si2 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
Si2 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
Si2 C29 H29A 109.5 . .
Si2 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
Si2 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
Si2 C30 H30A 109.5 . .
Si2 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
Si2 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O31 C31 C36 109.43(18) . 5_666
O31 C31 H31A 109.8 . .
C36 C31 H31A 109.8 5_666 .
O31 C31 H31B 109.8 . .
C36 C31 H31B 109.8 5_666 .
H31A C31 H31B 108.2 . .
O33 K31 O33 180.0 5_666 .
O33 K31 O35 119.88(4) 5_666 .
O33 K31 O35 60.12(4) . .
O33 K31 O35 60.12(4) 5_666 5_666
O33 K31 O35 119.88(4) . 5_666
O35 K31 O35 180.0 . 5_666
O33 K31 O31 60.26(4) 5_666 5_666
O33 K31 O31 119.74(4) . 5_666
O35 K31 O31 60.99(4) . 5_666
O35 K31 O31 119.01(4) 5_666 5_666
O33 K31 O31 119.73(4) 5_666 .
O33 K31 O31 60.26(4) . .
O35 K31 O31 119.01(4) . .
O35 K31 O31 60.99(4) 5_666 .
O31 K31 O31 180.0 5_666 .
O33 K31 O38 106.31(4) 5_666 .
O33 K31 O38 73.69(4) . .
O35 K31 O38 90.71(5) . .
O35 K31 O38 89.29(5) 5_666 .
O31 K31 O38 95.53(5) 5_666 .
O31 K31 O38 84.47(5) . .
O33 K31 O38 73.69(4) 5_666 5_666
O33 K31 O38 106.31(4) . 5_666
O35 K31 O38 89.29(6) . 5_666
O35 K31 O38 90.71(5) 5_666 5_666
O31 K31 O38 84.47(5) 5_666 5_666
O31 K31 O38 95.53(5) . 5_666
O38 K31 O38 180.0 . 5_666
O33 K31 C39B 82.39(8) 5_666 .
O33 K31 C39B 97.61(8) . .
O35 K31 C39B 112.58(8) . .
O35 K31 C39B 67.42(8) 5_666 .
O31 K31 C39B 93.28(8) 5_666 .
O31 K31 C39B 86.72(8) . .
O38 K31 C39B 26.35(8) . .
O38 K31 C39B 153.65(8) 5_666 .
O33 K31 C39B 97.61(8) 5_666 5_666
O33 K31 C39B 82.39(8) . 5_666
O35 K31 C39B 67.42(8) . 5_666
O35 K31 C39B 112.58(8) 5_666 5_666
O31 K31 C39B 86.72(8) 5_666 5_666
O31 K31 C39B 93.28(8) . 5_666
O38 K31 C39B 153.65(8) . 5_666
O38 K31 C39B 26.35(8) 5_666 5_666
C39B K31 C39B 180.0 . 5_666
C31 O31 C32 111.45(16) . .
C31 O31 K31 113.16(11) . .
C32 O31 K31 113.15(12) . .
O31 C32 C33 108.82(17) . .
O31 C32 H32A 109.9 . .
C33 C32 H32A 109.9 . .
O31 C32 H32B 109.9 . .
C33 C32 H32B 109.9 . .
H32A C32 H32B 108.3 . .
O33 C33 C32 108.90(16) . .
O33 C33 H33A 109.9 . .
C32 C33 H33A 109.9 . .
O33 C33 H33B 109.9 . .
C32 C33 H33B 109.9 . .
H33A C33 H33B 108.3 . .
C33 O33 C34 113.53(15) . .
C33 O33 K31 116.72(11) . .
C34 O33 K31 116.36(11) . .
O33 C34 C35 108.99(16) . .
O33 C34 H34A 109.9 . .
C35 C34 H34A 109.9 . .
O33 C34 H34B 109.9 . .
C35 C34 H34B 109.9 . .
H34A C34 H34B 108.3 . .
O35 C35 C34 108.39(16) . .
O35 C35 H35A 110.0 . .
C34 C35 H35A 110.0 . .
O35 C35 H35B 110.0 . .
C34 C35 H35B 110.0 . .
H35A C35 H35B 108.4 . .
C36 O35 C35 111.48(15) . .
C36 O35 K31 113.41(12) . .
C35 O35 K31 114.67(12) . .
O35 C36 C31 108.77(17) . 5_666
O35 C36 H36A 109.9 . .
C31 C36 H36A 109.9 5_666 .
O35 C36 H36B 109.9 . .
C31 C36 H36B 109.9 5_666 .
H36A C36 H36B 108.3 . .
C38 C37 H37A 109.5 . .
C38 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C38 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O38 C38 C37 114.8(3) . .
O38 C38 H38A 108.6 . .
C37 C38 H38A 108.6 . .
O38 C38 H38B 108.6 . .
C37 C38 H38B 108.6 . .
H38A C38 H38B 107.5 . .
C38 O38 C39 97.7(3) . .
C38 O38 C39B 132.5(2) . .
C38 O38 K31 128.68(15) . .
C39 O38 K31 125.12(19) . .
C39B O38 K31 98.2(2) . .
C40 C39 O38 110.2(3) . .
C40 C39 H39A 109.6 . .
O38 C39 H39A 109.6 . .
C40 C39 H39B 109.6 . .
O38 C39 H39B 109.6 . .
H39A C39 H39B 108.1 . .
C40 C39B O38 106.9(3) . .
C40 C39B K31 96.6(3) . .
O38 C39B K31 55.42(17) . .
C40 C39B H39C 110.3 . .
O38 C39B H39C 110.3 . .
K31 C39B H39C 63.6 . .
C40 C39B H39D 110.3 . .
O38 C39B H39D 110.3 . .
K31 C39B H39D 152.8 . .
H39C C39B H39D 108.6 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39B C40 H40D 109.5 . .
C39B C40 H40E 109.5 . .
H40D C40 H40E 109.5 . .
C39B C40 H40F 109.5 . .
H40D C40 H40F 109.5 . .
H40E C40 H40F 109.5 . .
O41 C41 C42 108.27(18) . .
O41 C41 H41A 110.0 . .
C42 C41 H41A 110.0 . .
O41 C41 H41B 110.0 . .
C42 C41 H41B 110.0 . .
H41A C41 H41B 108.4 . .
O48 K41 O48 180.00(9) 7_556 .
O48 K41 O44 81.20(7) 7_556 7_556
O48 K41 O44 98.80(7) . 7_556
O48 K41 O44 98.80(7) 7_556 .
O48 K41 O44 81.20(7) . .
O44 K41 O44 180.0 7_556 .
O48 K41 O41 97.06(7) 7_556 .
O48 K41 O41 82.94(7) . .
O44 K41 O41 60.27(4) 7_556 .
O44 K41 O41 119.73(4) . .
O48 K41 O41 82.94(7) 7_556 7_556
O48 K41 O41 97.06(7) . 7_556
O44 K41 O41 119.73(4) 7_556 7_556
O44 K41 O41 60.27(4) . 7_556
O41 K41 O41 180.0 . 7_556
O48 K41 O42 94.38(9) 7_556 .
O48 K41 O42 85.62(9) . .
O44 K41 O42 119.47(4) 7_556 .
O44 K41 O42 60.53(4) . .
O41 K41 O42 60.55(5) . .
O41 K41 O42 119.45(5) 7_556 .
O48 K41 O42 85.62(9) 7_556 7_556
O48 K41 O42 94.38(9) . 7_556
O44 K41 O42 60.53(4) 7_556 7_556
O44 K41 O42 119.47(4) . 7_556
O41 K41 O42 119.45(5) . 7_556
O41 K41 O42 60.55(5) 7_556 7_556
O42 K41 O42 180.0 . 7_556
O44 K41 O48B 88.27(17) 7_556 7_556
O44 K41 O48B 91.74(17) . 7_556
O41 K41 O48B 106.96(15) . 7_556
O41 K41 O48B 73.04(15) 7_556 7_556
O42 K41 O48B 97.3(2) . 7_556
O42 K41 O48B 82.7(2) 7_556 7_556
O44 K41 O48B 91.74(17) 7_556 .
O44 K41 O48B 88.26(17) . .
O41 K41 O48B 73.04(15) . .
O41 K41 O48B 106.96(15) 7_556 .
O42 K41 O48B 82.7(2) . .
O42 K41 O48B 97.3(2) 7_556 .
O48B K41 O48B 180.0 7_556 .
C46 O41 C41 111.89(16) 7_556 .
C46 O41 K41 115.85(12) 7_556 .
C41 O41 K41 114.27(13) . .
O42 C42 C41 108.55(18) . .
O42 C42 H42A 110.0 . .
C41 C42 H42A 110.0 . .
O42 C42 H42B 110.0 . .
C41 C42 H42B 110.0 . .
H42A C42 H42B 108.4 . .
C42 O42 C43 111.80(18) . .
C42 O42 K41 113.14(13) . .
C43 O42 K41 110.80(12) . .
O42 C43 C44 108.8(2) . .
O42 C43 H43A 109.9 . .
C44 C43 H43A 109.9 . .
O42 C43 H43B 109.9 . .
C44 C43 H43B 109.9 . .
H43A C43 H43B 108.3 . .
O44 C44 C43 108.99(19) . .
O44 C44 H44A 109.9 . .
C43 C44 H44A 109.9 . .
O44 C44 H44B 109.9 . .
C43 C44 H44B 109.9 . .
H44A C44 H44B 108.3 . .
C44 O44 C45 112.95(18) . .
C44 O44 K41 117.49(13) . .
C45 O44 K41 115.58(12) . .
O44 C45 C46 108.76(18) . .
O44 C45 H45A 109.9 . .
C46 C45 H45A 109.9 . .
O44 C45 H45B 109.9 . .
C46 C45 H45B 109.9 . .
H45A C45 H45B 108.3 . .
O41 C46 C45 108.57(17) 7_556 .
O41 C46 H46A 110.0 7_556 .
C45 C46 H46A 110.0 . .
O41 C46 H46B 110.0 7_556 .
C45 C46 H46B 110.0 . .
H46A C46 H46B 108.4 . .
C48 C47 H47A 109.5 . .
C48 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C48 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O48 C48 C47 114.1(3) . .
O48 C48 H48A 108.7 . .
C47 C48 H48A 108.7 . .
O48 C48 H48B 108.7 . .
C47 C48 H48B 108.7 . .
H48A C48 H48B 107.6 . .
C48 O48 C49 113.3(3) . .
C48 O48 K41 123.18(19) . .
C49 O48 K41 116.1(2) . .
C50 C49 O48 110.4(5) . .
C50 C49 H49A 109.6 . .
O48 C49 H49A 109.6 . .
C50 C49 H49B 109.6 . .
O48 C49 H49B 109.6 . .
H49A C49 H49B 108.1 . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C48B C47B H47D 109.5 . .
C48B C47B H47E 109.5 . .
H47D C47B H47E 109.5 . .
C48B C47B H47F 109.5 . .
H47D C47B H47F 109.5 . .
H47E C47B H47F 109.5 . .
O48B C48B C47B 107.7(8) . .
O48B C48B H48C 110.2 . .
C47B C48B H48C 110.2 . .
O48B C48B H48D 110.2 . .
C47B C48B H48D 110.2 . .
H48C C48B H48D 108.5 . .
C48B O48B C49B 112.4(8) . .
C48B O48B K41 122.3(6) . .
C49B O48B K41 124.8(6) . .
O48B C49B C50B 118.9(9) . .
O48B C49B H49C 107.6 . .
C50B C49B H49C 107.6 . .
O48B C49B H49D 107.6 . .
C50B C49B H49D 107.6 . .
H49C C49B H49D 107.0 . .
C49B C50B H50D 109.5 . .
C49B C50B H50E 109.5 . .
H50D C50B H50E 109.5 . .
C49B C50B H50F 109.5 . .
H50D C50B H50F 109.5 . .
H50E C50B H50F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 1.9127(14) .
Fe1 N2 1.9176(14) .
C1 N1 1.418(2) .
C1 C2 1.420(2) .
C1 C6 1.423(2) .
N1 Si1 1.7042(15) .
Si1 C14 1.874(3) .
Si1 C13 1.881(2) .
Si1 C15 1.885(3) .
C2 C3 1.398(2) .
C2 C7 1.518(3) .
N2 C16 1.370(8) .
N2 C16B 1.501(11) .
N2 Si2 1.7120(16) .
Si2 C30 1.879(2) .
Si2 C29 1.8811(19) .
Si2 C28 1.883(2) .
C3 C4 1.384(3) .
C3 H3 0.9500 .
C4 C5 1.384(3) .
C4 H4 0.9500 .
C5 C6 1.396(2) .
C5 H5 0.9500 .
C6 C10 1.523(2) .
C7 C9 1.532(3) .
C7 C8 1.542(3) .
C7 H7 1.0000 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C12 1.525(3) .
C10 C11 1.531(11) .
C10 C11B 1.540(7) .
C10 H10 1.0000 .
C10 H10B 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C11B H11D 0.9800 .
C11B H11E 0.9800 .
C11B H11F 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 .
C16 C17 1.417(7) .
C16 C21 1.434(8) .
C17 C18 1.401(6) .
C17 C22 1.514(6) .
C18 C19 1.381(6) .
C18 H18 0.9500 .
C19 C20 1.379(7) .
C19 H19 0.9500 .
C20 C21 1.405(7) .
C20 H20 0.9500 .
C21 C25 1.530(8) .
C22 C23 1.526(6) .
C22 C24 1.537(6) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.541(8) .
C25 C27 1.545(7) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C16B C21B 1.402(10) .
C16B C17B 1.422(10) .
C17B C18B 1.380(10) .
C17B C22B 1.509(9) .
C18B C19B 1.364(10) .
C18B H18B 0.9500 .
C19B C20B 1.398(10) .
C19B H19B 0.9500 .
C20B C21B 1.391(10) .
C20B H20B 0.9500 .
C21B C25B 1.502(9) .
C22B C23B 1.545(11) .
C22B C24B 1.548(11) .
C22B H22B 1.0000 .
C23B H23D 0.9800 .
C23B H23E 0.9800 .
C23B H23F 0.9800 .
C24B H24D 0.9800 .
C24B H24E 0.9800 .
C24B H24F 0.9800 .
C25B C26B 1.537(12) .
C25B C27B 1.544(11) .
C25B H25B 1.0000 .
C26B H26D 0.9800 .
C26B H26E 0.9800 .
C26B H26F 0.9800 .
C27B H27D 0.9800 .
C27B H27E 0.9800 .
C27B H27F 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 O31 1.422(3) .
C31 C36 1.502(3) 5_666
C31 H31A 0.9900 .
C31 H31B 0.9900 .
K31 O33 2.7856(13) 5_666
K31 O33 2.7856(13) .
K31 O35 2.8118(14) .
K31 O35 2.8119(14) 5_666
K31 O31 2.8158(14) 5_666
K31 O31 2.8159(14) .
K31 O38 2.850(2) .
K31 O38 2.850(2) 5_666
K31 C39B 3.426(5) .
K31 C39B 3.426(5) 5_666
O31 C32 1.425(2) .
C32 C33 1.496(3) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 O33 1.425(3) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
O33 C34 1.428(3) .
C34 C35 1.497(3) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 O35 1.431(2) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
O35 C36 1.423(3) .
C36 C31 1.502(3) 5_666
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.483(5) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 O38 1.423(4) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
O38 C39 1.513(4) .
O38 C39B 1.537(5) .
C39 C40 1.354(5) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C39B C40 1.389(5) .
C39B H39C 0.9900 .
C39B H39D 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C40 H40D 0.9800 .
C40 H40E 0.9800 .
C40 H40F 0.9800 .
C41 O41 1.428(3) .
C41 C42 1.496(3) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
K41 O48 2.748(3) 7_556
K41 O48 2.748(3) .
K41 O44 2.7609(13) 7_556
K41 O44 2.7610(13) .
K41 O41 2.7886(13) .
K41 O41 2.7887(13) 7_556
K41 O42 2.8362(14) .
K41 O42 2.8363(14) 7_556
K41 O48B 2.997(8) 7_556
K41 O48B 2.997(8) .
O41 C46 1.422(3) 7_556
C42 O42 1.428(3) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
O42 C43 1.430(3) .
C43 C44 1.494(4) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 O44 1.418(3) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
O44 C45 1.429(3) .
C45 C46 1.490(4) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 O41 1.423(3) 7_556
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.490(4) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 O48 1.412(4) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
O48 C49 1.464(5) .
C49 C50 1.445(7) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C47B C48B 1.448(9) .
C47B H47D 0.9800 .
C47B H47E 0.9800 .
C47B H47F 0.9800 .
C48B O48B 1.413(8) .
C48B H48C 0.9900 .
C48B H48D 0.9900 .
O48B C49B 1.447(9) .
C49B C50B 1.458(10) .
C49B H49C 0.9900 .
C49B H49D 0.9900 .
C50B H50D 0.9800 .
C50B H50E 0.9800 .
C50B H50F 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C38 H38B O33 0.99 2.59 3.385(3) 137.6
C49B H49D O41 0.99 2.54 3.381(10) 142.5
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_4
C2 C1 N1 Si1 -89.15(18) . .
C6 C1 N1 Si1 90.44(18) . .
C2 C1 N1 Fe1 90.87(17) . .
C6 C1 N1 Fe1 -89.54(17) . .
C1 N1 Si1 C14 -133.07(17) . .
Fe1 N1 Si1 C14 46.92(15) . .
C1 N1 Si1 C13 -12.08(17) . .
Fe1 N1 Si1 C13 167.91(10) . .
C1 N1 Si1 C15 107.07(17) . .
Fe1 N1 Si1 C15 -72.95(14) . .
N1 C1 C2 C3 -178.97(15) . .
C6 C1 C2 C3 1.4(2) . .
N1 C1 C2 C7 2.1(2) . .
C6 C1 C2 C7 -177.47(16) . .
C16 N2 Si2 C30 -125.7(4) . .
C16B N2 Si2 C30 -137.2(4) . .
Fe1 N2 Si2 C30 48.07(13) . .
C16 N2 Si2 C29 -5.3(4) . .
C16B N2 Si2 C29 -16.8(5) . .
Fe1 N2 Si2 C29 168.43(9) . .
C16 N2 Si2 C28 114.7(4) . .
C16B N2 Si2 C28 103.3(4) . .
Fe1 N2 Si2 C28 -71.50(12) . .
C1 C2 C3 C4 1.0(3) . .
C7 C2 C3 C4 179.96(18) . .
C2 C3 C4 C5 -2.3(3) . .
C3 C4 C5 C6 1.0(3) . .
C4 C5 C6 C1 1.5(3) . .
C4 C5 C6 C10 179.34(17) . .
N1 C1 C6 C5 177.76(15) . .
C2 C1 C6 C5 -2.6(2) . .
N1 C1 C6 C10 -0.1(2) . .
C2 C1 C6 C10 179.53(15) . .
C3 C2 C7 C9 54.1(2) . .
C1 C2 C7 C9 -126.97(18) . .
C3 C2 C7 C8 -68.7(2) . .
C1 C2 C7 C8 110.2(2) . .
C5 C6 C10 C12 51.4(2) . .
C1 C6 C10 C12 -130.72(19) . .
C5 C6 C10 C11 -88.5(4) . .
C1 C6 C10 C11 89.3(4) . .
C5 C6 C10 C11B -63.3(3) . .
C1 C6 C10 C11B 114.6(3) . .
C16B N2 C16 C17 -164(7) . .
Si2 N2 C16 C17 81.0(9) . .
Fe1 N2 C16 C17 -92.6(8) . .
C16B N2 C16 C21 14(5) . .
Si2 N2 C16 C21 -101.0(8) . .
Fe1 N2 C16 C21 85.4(9) . .
N2 C16 C17 C18 178.6(7) . .
C21 C16 C17 C18 0.5(12) . .
N2 C16 C17 C22 -0.3(12) . .
C21 C16 C17 C22 -178.3(7) . .
C16 C17 C18 C19 -0.7(9) . .
C22 C17 C18 C19 178.2(5) . .
C17 C18 C19 C20 1.3(8) . .
C18 C19 C20 C21 -1.8(9) . .
C19 C20 C21 C16 1.7(11) . .
C19 C20 C21 C25 179.8(6) . .
N2 C16 C21 C20 -179.2(7) . .
C17 C16 C21 C20 -1.0(13) . .
N2 C16 C21 C25 2.8(13) . .
C17 C16 C21 C25 -179.1(7) . .
C18 C17 C22 C23 -85.5(6) . .
C16 C17 C22 C23 93.4(7) . .
C18 C17 C22 C24 39.2(7) . .
C16 C17 C22 C24 -141.9(7) . .
C20 C21 C25 C26 -81.7(10) . .
C16 C21 C25 C26 96.4(11) . .
C20 C21 C25 C27 43.2(9) . .
C16 C21 C25 C27 -138.7(8) . .
C16 N2 C16B C21B -162(7) . .
Si2 N2 C16B C21B -91.0(13) . .
Fe1 N2 C16B C21B 83.8(14) . .
C16 N2 C16B C17B 15(5) . .
Si2 N2 C16B C17B 85.8(13) . .
Fe1 N2 C16B C17B -99.4(12) . .
C21B C16B C17B C18B -2(2) . .
N2 C16B C17B C18B -178.6(10) . .
C21B C16B C17B C22B 179.0(12) . .
N2 C16B C17B C22B 2.3(18) . .
C16B C17B C18B C19B 0.7(16) . .
C22B C17B C18B C19B 179.8(9) . .
C17B C18B C19B C20B 0.0(15) . .
C18B C19B C20B C21B 0.4(17) . .
C19B C20B C21B C16B -1.5(18) . .
C19B C20B C21B C25B 176.5(10) . .
C17B C16B C21B C20B 2(2) . .
N2 C16B C21B C20B 178.9(11) . .
C17B C16B C21B C25B -175.8(12) . .
N2 C16B C21B C25B 1(2) . .
C18B C17B C22B C23B -85.0(12) . .
C16B C17B C22B C23B 94.1(13) . .
C18B C17B C22B C24B 39.8(14) . .
C16B C17B C22B C24B -141.1(12) . .
C20B C21B C25B C26B -70.5(17) . .
C16B C21B C25B C26B 107.3(16) . .
C20B C21B C25B C27B 49.9(15) . .
C16B C21B C25B C27B -132.2(13) . .
C36 C31 O31 C32 178.27(17) 5_666 .
C36 C31 O31 K31 49.4(2) 5_666 .
C31 O31 C32 C33 178.39(17) . .
K31 O31 C32 C33 -52.73(18) . .
O31 C32 C33 O33 64.4(2) . .
C32 C33 O33 C34 176.52(15) . .
C32 C33 O33 K31 -43.90(18) . .
C33 O33 C34 C35 -173.66(15) . .
K31 O33 C34 C35 46.61(18) . .
O33 C34 C35 O35 -63.6(2) . .
C34 C35 O35 C36 -179.59(18) . .
C34 C35 O35 K31 49.82(19) . .
C35 O35 C36 C31 178.81(18) . 5_666
K31 O35 C36 C31 -50.0(2) . 5_666
C37 C38 O38 C39 73.2(4) . .
C37 C38 O38 C39B 30.7(5) . .
C37 C38 O38 K31 -138.3(2) . .
C38 O38 C39 C40 174.6(4) . .
C39B O38 C39 C40 -45.3(3) . .
K31 O38 C39 C40 24.5(5) . .
C38 O38 C39B C40 102.4(4) . .
C39 O38 C39B C40 42.8(3) . .
K31 O38 C39B C40 -86.3(3) . .
C38 O38 C39B K31 -171.3(4) . .
C39 O38 C39B K31 129.1(3) . .
O38 C39 C40 C39B 46.7(3) . .
O38 C39B C40 C39 -44.6(3) . .
K31 C39B C40 C39 -100.4(3) . .
C42 C41 O41 C46 174.1(2) . 7_556
C42 C41 O41 K41 -51.7(2) . .
O41 C41 C42 O42 67.9(3) . .
C41 C42 O42 C43 -175.1(2) . .
C41 C42 O42 K41 -49.2(2) . .
C42 O42 C43 C44 -177.8(2) . .
K41 O42 C43 C44 55.0(2) . .
O42 C43 C44 O44 -65.5(3) . .
C43 C44 O44 C45 -179.30(19) . .
C43 C44 O44 K41 42.2(2) . .
C44 O44 C45 C46 170.95(19) . .
K41 O44 C45 C46 -49.7(2) . .
O44 C45 C46 O41 63.0(2) . 7_556
C47 C48 O48 C49 -71.6(5) . .
C47 C48 O48 K41 139.7(3) . .
C48 O48 C49 C50 106.2(5) . .
K41 O48 C49 C50 -102.8(4) . .
C47B C48B O48B C49B -180.0(10) . .
C47B C48B O48B K41 -7.6(14) . .
C48B O48B C49B C50B 60.3(14) . .
K41 O48B C49B C50B -111.8(10) . .
