#------------------------------------------------------------------------------
#$Date: 2020-10-06 08:16:53 +0200 (mar 06 de oct de 2020) $
#$Revision: 257260 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/70/7127013.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_7127013
loop_
_publ_author_name
'Dorantes, Michael J.'
'Moore, James T.'
'Bill, Eckhard'
'Mienert, Bernd'
'Lu, Connie C.'
_publ_section_title
;
 Bimetallic iron-tin catalyst for N₂ to NH₃ and a
 silyldiazenido model intermediate.
;
_journal_issue                   75
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11030
_journal_page_last               11033
_journal_paper_doi               10.1039/d0cc04563b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         2(C42H69FeN6P3SiSn),(C4H10O)
_chemical_formula_sum            'C88 H148 Fe2 N12 O P6 Si2 Sn2'
_chemical_formula_weight         1981.26
_chemical_name_common            LSnFeNNSiMe3(3),18198
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc25d9ws
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-06-03 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.834(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.4678(13)
_cell_length_b                   21.538(2)
_cell_length_c                   19.703(2)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.29
_cell_volume                     4831.9(9)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Phorton II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            119559
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.534
_diffrn_reflns_theta_min         2.159
_diffrn_source                   micro
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       block
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.061
_exptl_transmission_factor_max   0.561
_exptl_transmission_factor_min   0.398
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         14760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0132P)²+8.0833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11238
_reflns_number_total             14760
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04563b3.cif
_cod_data_source_block           3_LSnFe(NNSiMe3)_18198
_cod_depositor_comments
'Adding full bibliography for 7127010--7127013.cif.'
_cod_original_cell_volume        4831.8(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7127013
_publcif_datablock.id            {ba776e98-f1ce-4f55-97a3-bec0300f0a23}
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.914
_shelx_estimated_absorpt_t_max   0.943
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Sn1 Sn 0.72389(2) 0.71092(2) 0.36794(2) 0.01127(4) Uani 1 1 d . . . . .
Fe1 Fe 0.57124(3) 0.78744(2) 0.32477(2) 0.01321(7) Uani 1 1 d . . . . .
P1 P 0.60979(6) 0.82203(3) 0.43292(3) 0.01499(13) Uani 1 1 d . . . . .
P2 P 0.46490(6) 0.69846(3) 0.30779(3) 0.01520(13) Uani 1 1 d . . . . .
P3 P 0.71144(6) 0.81146(3) 0.25589(3) 0.01492(13) Uani 1 1 d . . . . .
Si1 Si 0.26815(7) 0.91984(4) 0.25583(4) 0.02445(17) Uani 1 1 d . . . . .
N1 N 0.79386(18) 0.73917(10) 0.46608(10) 0.0156(4) Uani 1 1 d . . . . .
N2 N 0.64413(18) 0.62388(10) 0.37073(11) 0.0145(4) Uani 1 1 d . . . . .
N3 N 0.85063(18) 0.71022(11) 0.29964(10) 0.0157(4) Uani 1 1 d . . . . .
N4 N 0.87533(17) 0.63568(10) 0.41061(11) 0.0148(4) Uani 1 1 d . . . . .
N5 N 0.4616(2) 0.83534(11) 0.29347(11) 0.0194(5) Uani 1 1 d . . . . .
N6 N 0.3823(2) 0.86594(13) 0.26828(14) 0.0345(6) Uani 1 1 d . . . . .
C1 C 0.9581(2) 0.67247(12) 0.45592(13) 0.0163(5) Uani 1 1 d . . . . .
C2 C 1.0755(2) 0.65735(13) 0.46987(14) 0.0216(6) Uani 1 1 d . . . . .
H2 H 1.106042 0.622682 0.447964 0.026 Uiso 1 1 calc R U . . .
C3 C 1.1493(2) 0.69274(14) 0.51593(15) 0.0272(7) Uani 1 1 d . . . . .
H3 H 1.230172 0.682595 0.525442 0.033 Uiso 1 1 calc R U . . .
C4 C 1.1036(2) 0.74254(15) 0.54747(15) 0.0265(6) Uani 1 1 d . . . . .
H4 H 1.153369 0.766291 0.579602 0.032 Uiso 1 1 calc R U . . .
C5 C 0.9860(2) 0.75884(14) 0.53329(14) 0.0223(6) Uani 1 1 d . . . . .
H5 H 0.956546 0.793366 0.555977 0.027 Uiso 1 1 calc R U . . .
C6 C 0.9101(2) 0.72490(12) 0.48584(13) 0.0158(5) Uani 1 1 d . . . . .
C7 C 0.7481(2) 0.79715(12) 0.48853(13) 0.0172(5) Uani 1 1 d . . . . .
H7A H 0.808601 0.829835 0.487608 0.021 Uiso 1 1 calc R U . . .
H7AB H 0.730780 0.792668 0.536321 0.021 Uiso 1 1 calc R U . . .
C8 C 0.6313(3) 0.90785(12) 0.44619(14) 0.0215(6) Uani 1 1 d . . . . .
H8 H 0.706726 0.918056 0.427966 0.026 Uiso 1 1 calc R U . . .
C9 C 0.6472(3) 0.92895(14) 0.52112(16) 0.0309(7) Uani 1 1 d . . . . .
H9A H 0.668372 0.973051 0.523487 0.046 Uiso 1 1 calc R U . . .
H9B H 0.709805 0.904547 0.546763 0.046 Uiso 1 1 calc R U . . .
H9C H 0.573674 0.922734 0.540949 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5373(3) 0.94761(13) 0.40499(17) 0.0287(7) Uani 1 1 d . . . . .
H10A H 0.526205 0.933243 0.357464 0.043 Uiso 1 1 calc R U . . .
H10B H 0.562532 0.991118 0.406392 0.043 Uiso 1 1 calc R U . . .
H10C H 0.463145 0.943921 0.424741 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5015(2) 0.80165(12) 0.49310(13) 0.0189(5) Uani 1 1 d . . . . .
H11 H 0.527310 0.821995 0.537998 0.023 Uiso 1 1 calc R U . . .
C12 C 0.5025(2) 0.73129(13) 0.50440(14) 0.0223(6) Uani 1 1 d . . . . .
H12A H 0.470139 0.710484 0.462068 0.033 Uiso 1 1 calc R U . . .
H12B H 0.454613 0.721087 0.540883 0.033 Uiso 1 1 calc R U . . .
H12C H 0.583346 0.717292 0.517467 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3782(2) 0.82477(15) 0.46808(15) 0.0265(6) Uani 1 1 d . . . . .
H13A H 0.376079 0.870135 0.471568 0.040 Uiso 1 1 calc R U . . .
H13B H 0.322066 0.806657 0.496253 0.040 Uiso 1 1 calc R U . . .
H13C H 0.357322 0.812388 0.420318 0.040 Uiso 1 1 calc R U . . .
C14 C 0.8116(2) 0.58913(12) 0.44515(13) 0.0157(5) Uani 1 1 d . . . . .
C15 C 0.8633(2) 0.55319(13) 0.49812(14) 0.0204(5) Uani 1 1 d . . . . .
H15 H 0.943667 0.559310 0.514729 0.025 Uiso 1 1 calc R U . . .
C16 C 0.7987(3) 0.50794(13) 0.52757(15) 0.0246(6) Uani 1 1 d . . . . .
H16 H 0.833824 0.483653 0.564750 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6823(2) 0.49894(13) 0.50172(16) 0.0250(6) Uani 1 1 d . . . . .
H17 H 0.638635 0.466887 0.520139 0.030 Uiso 1 1 calc R U . . .
C18 C 0.6282(2) 0.53585(13) 0.44938(15) 0.0219(6) Uani 1 1 d . . . . .
H18 H 0.547972 0.528968 0.432829 0.026 Uiso 1 1 calc R U . . .
C19 C 0.6905(2) 0.58306(12) 0.42077(13) 0.0155(5) Uani 1 1 d . . . . .
C20 C 0.5180(2) 0.62539(12) 0.35359(13) 0.0158(5) Uani 1 1 d . . . . .
H20A H 0.480370 0.621606 0.396076 0.019 Uiso 1 1 calc R U . . .
H20B H 0.493490 0.589221 0.324312 0.019 Uiso 1 1 calc R U . . .
C21 C 0.3106(2) 0.69368(13) 0.33317(15) 0.0225(6) Uani 1 1 d . . . . .
H21 H 0.320458 0.697778 0.384091 0.027 Uiso 1 1 calc R U . . .
C22 C 0.2259(3) 0.74471(15) 0.30757(18) 0.0341(7) Uani 1 1 d . . . . .
H22A H 0.204100 0.739996 0.258215 0.051 Uiso 1 1 calc R U . . .
H22B H 0.263411 0.785189 0.316929 0.051 Uiso 1 1 calc R U . . .
H22C H 0.155285 0.741997 0.330969 0.051 Uiso 1 1 calc R U . . .
C23 C 0.2507(2) 0.63101(15) 0.31858(18) 0.0321(7) Uani 1 1 d . . . . .
H23A H 0.235713 0.624615 0.269059 0.048 Uiso 1 1 calc R U . . .
H23B H 0.176058 0.630338 0.338205 0.048 Uiso 1 1 calc R U . . .
H23C H 0.301722 0.597837 0.339092 0.048 Uiso 1 1 calc R U . . .
C24 C 0.4446(3) 0.66860(14) 0.21836(14) 0.0247(6) Uani 1 1 d . . . . .
H24 H 0.392091 0.631420 0.216883 0.030 Uiso 1 1 calc R U . . .
C25 C 0.5623(3) 0.64825(15) 0.19678(14) 0.0282(7) Uani 1 1 d . . . . .
H25A H 0.548992 0.626235 0.153018 0.042 Uiso 1 1 calc R U . . .
H25B H 0.602169 0.620601 0.231634 0.042 Uiso 1 1 calc R U . . .
H25C H 0.611338 0.684868 0.191848 0.042 Uiso 1 1 calc R U . . .
C26 C 0.3860(3) 0.71700(19) 0.16916(15) 0.0395(8) Uani 1 1 d . . . . .
H26A H 0.379335 0.700764 0.122390 0.059 Uiso 1 1 calc R U . . .
H26B H 0.433482 0.754944 0.172080 0.059 Uiso 1 1 calc R U . . .
H26C H 0.307517 0.726399 0.181365 0.059 Uiso 1 1 calc R U . . .
C27 C 0.9176(2) 0.61302(12) 0.34818(13) 0.0159(5) Uani 1 1 d . . . . .
C28 C 0.9633(2) 0.55429(13) 0.34274(14) 0.0200(5) Uani 1 1 d . . . . .
H28 H 0.968116 0.527014 0.380865 0.024 Uiso 1 1 calc R U . . .
C29 C 1.0024(2) 0.53442(13) 0.28225(15) 0.0235(6) Uani 1 1 d . . . . .
H29 H 1.034843 0.494112 0.278890 0.028 Uiso 1 1 calc R U . . .
C30 C 0.9930(2) 0.57459(14) 0.22693(15) 0.0242(6) Uani 1 1 d . . . . .
H30 H 1.020037 0.561638 0.185450 0.029 Uiso 1 1 calc R U . . .
C31 C 0.9450(2) 0.63324(14) 0.23097(14) 0.0219(6) Uani 1 1 d . . . . .
H31 H 0.939148 0.659766 0.192193 0.026 Uiso 1 1 calc R U . . .
C32 C 0.9046(2) 0.65410(12) 0.29164(13) 0.0160(5) Uani 1 1 d . . . . .
C33 C 0.8224(2) 0.75013(12) 0.24058(13) 0.0173(5) Uani 1 1 d . . . . .
H33A H 0.790878 0.724474 0.200885 0.021 Uiso 1 1 calc R U . . .
H33B H 0.895031 0.770469 0.229292 0.021 Uiso 1 1 calc R U . . .
C34 C 0.8184(2) 0.87564(13) 0.28039(14) 0.0215(6) Uani 1 1 d . . . . .
H34 H 0.871190 0.878494 0.243623 0.026 Uiso 1 1 calc R U . . .
C35 C 0.8960(2) 0.85966(15) 0.34692(14) 0.0266(6) Uani 1 1 d . . . . .
H35A H 0.937325 0.820536 0.341141 0.040 Uiso 1 1 calc R U . . .
H35B H 0.846872 0.855296 0.384081 0.040 Uiso 1 1 calc R U . . .
H35C H 0.953394 0.892924 0.358055 0.040 Uiso 1 1 calc R U . . .
C36 C 0.7594(3) 0.93894(14) 0.28445(16) 0.0299(7) Uani 1 1 d . . . . .
H36A H 0.732103 0.953607 0.238203 0.045 Uiso 1 1 calc R U . . .
H36B H 0.816015 0.968660 0.307061 0.045 Uiso 1 1 calc R U . . .
H36C H 0.692352 0.935160 0.310702 0.045 Uiso 1 1 calc R U . . .
C37 C 0.6630(2) 0.82914(13) 0.16338(13) 0.0193(5) Uani 1 1 d . . . . .
H37 H 0.630780 0.789346 0.142800 0.023 Uiso 1 1 calc R U . . .
C38 C 0.5631(3) 0.87645(15) 0.15100(15) 0.0306(7) Uani 1 1 d . . . . .
H38A H 0.542838 0.882681 0.101735 0.046 Uiso 1 1 calc R U . . .
H38B H 0.588189 0.916001 0.172580 0.046 Uiso 1 1 calc R U . . .
H38C H 0.494182 0.860931 0.170762 0.046 Uiso 1 1 calc R U . . .
C39 C 0.7626(3) 0.84779(14) 0.12200(14) 0.0267(6) Uani 1 1 d . . . . .
H39A H 0.732976 0.848853 0.073272 0.040 Uiso 1 1 calc R U . . .
H39B H 0.826522 0.817444 0.129711 0.040 Uiso 1 1 calc R U . . .
H39C H 0.792050 0.888978 0.136591 0.040 Uiso 1 1 calc R U . . .
C40 C 0.3349(3) 0.99221(17) 0.2308(2) 0.0512(11) Uani 1 1 d . . . . .
H40A H 0.365137 0.986387 0.186710 0.077 Uiso 1 1 calc R U . . .
H40B H 0.399610 1.003744 0.265520 0.077 Uiso 1 1 calc R U . . .
H40C H 0.275752 1.025260 0.226599 0.077 Uiso 1 1 calc R U . . .
C41 C 0.2029(3) 0.92956(19) 0.33660(18) 0.0426(9) Uani 1 1 d . . . . .
H41A H 0.135812 0.957932 0.329185 0.064 Uiso 1 1 calc R U . . .
H41B H 0.261915 0.946763 0.371644 0.064 Uiso 1 1 calc R U . . .
H41C H 0.176512 0.889149 0.351767 0.064 Uiso 1 1 calc R U . . .
C42 C 0.1611(3) 0.88737(19) 0.1873(2) 0.0537(11) Uani 1 1 d . . . . .
H42A H 0.198309 0.883168 0.145272 0.081 Uiso 1 1 calc R U . . .
H42B H 0.093325 0.915251 0.179067 0.081 Uiso 1 1 calc R U . . .
H42C H 0.134878 0.846506 0.201272 0.081 Uiso 1 1 calc R U . . .
C43 C 1.2068(8) 0.9198(4) 0.5847(5) 0.060(2) Uani 0.5 1 d . . P A -1
H43A H 1.223363 0.875434 0.591054 0.090 Uiso 0.5 1 calc R U P A -1
H43B H 1.201239 0.939164 0.629277 0.090 Uiso 0.5 1 calc R U P A -1
H43C H 1.270196 0.939487 0.563279 0.090 Uiso 0.5 1 calc R U P A -1
C44 C 1.082(6) 0.929(3) 0.536(2) 0.096(5) Uani 0.5 1 d . . P A -1
H44A H 1.086830 0.910842 0.489807 0.116 Uiso 0.5 1 calc R U P A -1
H44B H 1.017109 0.908622 0.556030 0.116 Uiso 0.5 1 calc R U P A -1
O1 O 1.0662(8) 0.9882(5) 0.5315(5) 0.0535(18) Uani 0.5 1 d . . P A -1
C45 C 0.9693(13) 1.0003(8) 0.4845(9) 0.0535(18) Uani 0.5 1 d . . P A -1
H45A H 0.907895 0.969827 0.492660 0.064 Uiso 0.5 1 calc R U P A -1
H45B H 0.992170 0.991288 0.438558 0.064 Uiso 0.5 1 calc R U P A -1
C46 C 0.910(6) 1.067(3) 0.481(2) 0.096(5) Uani 0.5 1 d . . P A -1
H46A H 0.970789 1.099462 0.486141 0.145 Uiso 0.5 1 calc R U P A -1
H46B H 0.859866 1.071551 0.517921 0.145 Uiso 0.5 1 calc R U P A -1
H46C H 0.861428 1.072633 0.436819 0.145 Uiso 0.5 1 calc R U P A -1
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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'
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
N2 Sn1 N1 110.93(8) . . ?
N2 Sn1 N3 110.47(9) . . ?
N1 Sn1 N3 112.11(8) . . ?
N2 Sn1 N4 72.07(7) . . ?
N1 Sn1 N4 72.37(8) . . ?
N3 Sn1 N4 72.42(8) . . ?
N2 Sn1 Fe1 108.18(6) . . ?
N1 Sn1 Fe1 107.52(6) . . ?
N3 Sn1 Fe1 107.45(6) . . ?
N4 Sn1 Fe1 179.76(5) . . ?
N5 Fe1 P1 101.41(8) . . ?
N5 Fe1 P2 95.64(8) . . ?
P1 Fe1 P2 117.35(3) . . ?
N5 Fe1 P3 101.04(8) . . ?
P1 Fe1 P3 114.51(3) . . ?
P2 Fe1 P3 120.43(3) . . ?
N5 Fe1 Sn1 176.08(8) . . ?
P1 Fe1 Sn1 81.03(2) . . ?
P2 Fe1 Sn1 80.49(2) . . ?
P3 Fe1 Sn1 80.57(2) . . ?
C11 P1 C8 103.23(12) . . ?
C11 P1 C7 98.09(12) . . ?
C8 P1 C7 96.37(12) . . ?
C11 P1 Fe1 116.90(9) . . ?
C8 P1 Fe1 117.70(9) . . ?
C7 P1 Fe1 120.69(8) . . ?
C24 P2 C20 99.31(13) . . ?
C24 P2 C21 102.39(13) . . ?
C20 P2 C21 95.00(12) . . ?
C24 P2 Fe1 115.74(10) . . ?
C20 P2 Fe1 119.83(8) . . ?
C21 P2 Fe1 120.49(9) . . ?
C34 P3 C37 102.07(12) . . ?
C34 P3 C33 97.19(12) . . ?
C37 P3 C33 96.54(12) . . ?
C34 P3 Fe1 119.99(9) . . ?
C37 P3 Fe1 118.33(9) . . ?
C33 P3 Fe1 118.25(9) . . ?
N6 Si1 C40 105.88(16) . . ?
N6 Si1 C41 109.13(15) . . ?
C40 Si1 C41 111.2(2) . . ?
N6 Si1 C42 105.82(15) . . ?
C40 Si1 C42 112.8(2) . . ?
C41 Si1 C42 111.68(19) . . ?
C6 N1 C7 118.7(2) . . ?
C6 N1 Sn1 116.59(16) . . ?
C7 N1 Sn1 114.89(15) . . ?
C19 N2 C20 118.1(2) . . ?
C19 N2 Sn1 117.26(16) . . ?
C20 N2 Sn1 113.74(16) . . ?
C32 N3 C33 119.3(2) . . ?
C32 N3 Sn1 115.86(17) . . ?
C33 N3 Sn1 113.87(15) . . ?
C14 N4 C1 114.5(2) . . ?
C14 N4 C27 113.5(2) . . ?
C1 N4 C27 116.2(2) . . ?
C14 N4 Sn1 103.93(14) . . ?
C1 N4 Sn1 103.52(15) . . ?
C27 N4 Sn1 102.99(14) . . ?
N6 N5 Fe1 175.5(2) . . ?
N5 N6 Si1 162.9(3) . . ?
C2 C1 C6 121.6(2) . . ?
C2 C1 N4 122.8(2) . . ?
C6 C1 N4 115.6(2) . . ?
C1 C2 C3 120.2(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 121.3(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
N1 C6 C5 125.0(2) . . ?
N1 C6 C1 118.1(2) . . ?
C5 C6 C1 116.9(2) . . ?
N1 C7 P1 112.15(16) . . ?
N1 C7 H7A 109.2 . . ?
P1 C7 H7A 109.2 . . ?
N1 C7 H7AB 109.2 . . ?
P1 C7 H7AB 109.2 . . ?
H7A C7 H7AB 107.9 . . ?
C10 C8 C9 109.9(2) . . ?
C10 C8 P1 113.8(2) . . ?
C9 C8 P1 115.1(2) . . ?
C10 C8 H8 105.7 . . ?
C9 C8 H8 105.7 . . ?
P1 C8 H8 105.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C12 111.2(2) . . ?
C13 C11 P1 112.26(19) . . ?
C12 C11 P1 109.30(18) . . ?
C13 C11 H11 108.0 . . ?
C12 C11 H11 108.0 . . ?
P1 C11 H11 108.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 121.4(2) . . ?
C15 C14 N4 123.1(2) . . ?
C19 C14 N4 115.5(2) . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 118.8(3) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 121.3(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
N2 C19 C18 125.4(2) . . ?
N2 C19 C14 117.4(2) . . ?
C18 C19 C14 117.1(2) . . ?
N2 C20 P2 112.90(17) . . ?
N2 C20 H20A 109.0 . . ?
P2 C20 H20A 109.0 . . ?
N2 C20 H20B 109.0 . . ?
P2 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C23 108.8(2) . . ?
C22 C21 P2 117.0(2) . . ?
C23 C21 P2 114.3(2) . . ?
C22 C21 H21 105.2 . . ?
C23 C21 H21 105.2 . . ?
P2 C21 H21 105.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 110.9(2) . . ?
C26 C24 P2 111.2(2) . . ?
C25 C24 P2 110.29(19) . . ?
C26 C24 H24 108.1 . . ?
C25 C24 H24 108.1 . . ?
P2 C24 H24 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 121.1(2) . . ?
C28 C27 N4 122.7(2) . . ?
C32 C27 N4 116.1(2) . . ?
C27 C28 C29 120.9(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 118.6(3) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
C31 C30 C29 121.3(3) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 120.9(3) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
N3 C32 C31 125.2(2) . . ?
N3 C32 C27 117.7(2) . . ?
C31 C32 C27 117.1(2) . . ?
N3 C33 P3 112.18(17) . . ?
N3 C33 H33A 109.2 . . ?
P3 C33 H33A 109.2 . . ?
N3 C33 H33B 109.2 . . ?
P3 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C36 C34 C35 111.8(2) . . ?
C36 C34 P3 113.1(2) . . ?
C35 C34 P3 110.50(19) . . ?
C36 C34 H34 107.0 . . ?
C35 C34 H34 107.0 . . ?
P3 C34 H34 107.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 109.4(2) . . ?
C38 C37 P3 114.72(19) . . ?
C39 C37 P3 114.56(19) . . ?
C38 C37 H37 105.8 . . ?
C39 C37 H37 105.8 . . ?
P3 C37 H37 105.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si1 C40 H40A 109.5 . . ?
Si1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si1 C41 H41A 109.5 . . ?
Si1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si1 C42 H42A 109.5 . . ?
Si1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O1 C44 C43 105(4) . . ?
O1 C44 H44A 110.7 . . ?
C43 C44 H44A 110.7 . . ?
O1 C44 H44B 110.7 . . ?
C43 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
C44 O1 C45 109(3) . . ?
O1 C45 C46 120(2) . . ?
O1 C45 H45A 107.3 . . ?
C46 C45 H45A 107.3 . . ?
O1 C45 H45B 107.3 . . ?
C46 C45 H45B 107.3 . . ?
H45A C45 H45B 106.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N2 2.089(2) . ?
Sn1 N1 2.094(2) . ?
Sn1 N3 2.095(2) . ?
Sn1 N4 2.450(2) . ?
Sn1 Fe1 2.4799(4) . ?
Fe1 N5 1.686(2) . ?
Fe1 P1 2.2511(8) . ?
Fe1 P2 2.2748(8) . ?
Fe1 P3 2.2833(8) . ?
P1 C11 1.869(3) . ?
P1 C8 1.879(3) . ?
P1 C7 1.895(3) . ?
P2 C24 1.864(3) . ?
P2 C20 1.879(3) . ?
P2 C21 1.898(3) . ?
P3 C34 1.873(3) . ?
P3 C37 1.880(3) . ?
P3 C33 1.883(3) . ?
Si1 N6 1.745(3) . ?
Si1 C40 1.830(4) . ?
Si1 C41 1.849(4) . ?
Si1 C42 1.851(4) . ?
N1 C6 1.378(3) . ?
N1 C7 1.444(3) . ?
N2 C19 1.379(3) . ?
N2 C20 1.446(3) . ?
N3 C32 1.376(3) . ?
N3 C33 1.452(3) . ?
N4 C14 1.456(3) . ?
N4 C1 1.457(3) . ?
N4 C27 1.459(3) . ?
N5 N6 1.183(3) . ?
C1 C2 1.381(3) . ?
C1 C6 1.415(4) . ?
C2 C3 1.392(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.404(3) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C10 1.531(4) . ?
C8 C9 1.535(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.524(4) . ?
C11 C12 1.531(4) . ?
C11 H11 1.0000 . ?
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 C15 1.376(4) . ?
C14 C19 1.420(3) . ?
C15 C16 1.392(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.399(4) . ?
C18 H18 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.513(4) . ?
C21 C23 1.526(4) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.524(4) . ?
C24 C25 1.527(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.378(4) . ?
C27 C32 1.417(4) . ?
C28 C29 1.390(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.406(4) . ?
C31 H31 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C36 1.528(4) . ?
C34 C35 1.533(4) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.532(4) . ?
C37 C39 1.534(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.64(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 O1 1.29(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O1 C45 1.384(10) . ?
C45 C46 1.60(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C40 Si1 N6 N5 90.1(9) . . . . ?
C41 Si1 N6 N5 -29.6(9) . . . . ?
C42 Si1 N6 N5 -149.9(9) . . . . ?
C14 N4 C1 C2 93.9(3) . . . . ?
C27 N4 C1 C2 -41.6(3) . . . . ?
Sn1 N4 C1 C2 -153.7(2) . . . . ?
C14 N4 C1 C6 -85.4(3) . . . . ?
C27 N4 C1 C6 139.1(2) . . . . ?
Sn1 N4 C1 C6 27.1(2) . . . . ?
C6 C1 C2 C3 2.1(4) . . . . ?
N4 C1 C2 C3 -177.2(2) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C7 N1 C6 C5 8.1(4) . . . . ?
Sn1 N1 C6 C5 152.3(2) . . . . ?
C7 N1 C6 C1 -171.3(2) . . . . ?
Sn1 N1 C6 C1 -27.1(3) . . . . ?
C4 C5 C6 N1 -176.8(3) . . . . ?
C4 C5 C6 C1 2.6(4) . . . . ?
C2 C1 C6 N1 176.0(2) . . . . ?
N4 C1 C6 N1 -4.7(3) . . . . ?
C2 C1 C6 C5 -3.5(4) . . . . ?
N4 C1 C6 C5 175.8(2) . . . . ?
C6 N1 C7 P1 159.39(18) . . . . ?
Sn1 N1 C7 P1 14.6(2) . . . . ?
C11 P1 C7 N1 104.61(19) . . . . ?
C8 P1 C7 N1 -151.00(19) . . . . ?
Fe1 P1 C7 N1 -23.4(2) . . . . ?
C11 P1 C8 C10 -83.3(2) . . . . ?
C7 P1 C8 C10 176.8(2) . . . . ?
Fe1 P1 C8 C10 47.1(2) . . . . ?
C11 P1 C8 C9 44.8(2) . . . . ?
C7 P1 C8 C9 -55.1(2) . . . . ?
Fe1 P1 C8 C9 175.22(18) . . . . ?
C8 P1 C11 C13 73.1(2) . . . . ?
C7 P1 C11 C13 171.6(2) . . . . ?
Fe1 P1 C11 C13 -57.8(2) . . . . ?
C8 P1 C11 C12 -163.08(18) . . . . ?
C7 P1 C11 C12 -64.5(2) . . . . ?
Fe1 P1 C11 C12 66.02(19) . . . . ?
C1 N4 C14 C15 -40.9(3) . . . . ?
C27 N4 C14 C15 95.8(3) . . . . ?
Sn1 N4 C14 C15 -153.1(2) . . . . ?
C1 N4 C14 C19 138.8(2) . . . . ?
C27 N4 C14 C19 -84.6(3) . . . . ?
Sn1 N4 C14 C19 26.6(2) . . . . ?
C19 C14 C15 C16 2.6(4) . . . . ?
N4 C14 C15 C16 -177.8(2) . . . . ?
C14 C15 C16 C17 1.3(4) . . . . ?
C15 C16 C17 C18 -2.8(5) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C20 N2 C19 C18 10.6(4) . . . . ?
Sn1 N2 C19 C18 152.6(2) . . . . ?
C20 N2 C19 C14 -169.7(2) . . . . ?
Sn1 N2 C19 C14 -27.7(3) . . . . ?
C17 C18 C19 N2 -177.2(3) . . . . ?
C17 C18 C19 C14 3.1(4) . . . . ?
C15 C14 C19 N2 175.6(2) . . . . ?
N4 C14 C19 N2 -4.1(3) . . . . ?
C15 C14 C19 C18 -4.7(4) . . . . ?
N4 C14 C19 C18 175.6(2) . . . . ?
C19 N2 C20 P2 161.14(18) . . . . ?
Sn1 N2 C20 P2 17.8(2) . . . . ?
C24 P2 C20 N2 100.09(19) . . . . ?
C21 P2 C20 N2 -156.46(19) . . . . ?
Fe1 P2 C20 N2 -26.9(2) . . . . ?
C24 P2 C21 C22 -79.1(2) . . . . ?
C20 P2 C21 C22 -179.7(2) . . . . ?
Fe1 P2 C21 C22 51.1(3) . . . . ?
C24 P2 C21 C23 49.8(2) . . . . ?
C20 P2 C21 C23 -50.9(2) . . . . ?
Fe1 P2 C21 C23 180.00(18) . . . . ?
C20 P2 C24 C26 172.8(2) . . . . ?
C21 P2 C24 C26 75.6(2) . . . . ?
Fe1 P2 C24 C26 -57.5(2) . . . . ?
C20 P2 C24 C25 -63.7(2) . . . . ?
C21 P2 C24 C25 -161.0(2) . . . . ?
Fe1 P2 C24 C25 66.0(2) . . . . ?
C14 N4 C27 C28 -39.6(3) . . . . ?
C1 N4 C27 C28 96.3(3) . . . . ?
Sn1 N4 C27 C28 -151.3(2) . . . . ?
C14 N4 C27 C32 137.8(2) . . . . ?
C1 N4 C27 C32 -86.3(3) . . . . ?
Sn1 N4 C27 C32 26.1(2) . . . . ?
C32 C27 C28 C29 2.5(4) . . . . ?
N4 C27 C28 C29 179.9(2) . . . . ?
C27 C28 C29 C30 -0.9(4) . . . . ?
C28 C29 C30 C31 -0.5(4) . . . . ?
C29 C30 C31 C32 0.4(4) . . . . ?
C33 N3 C32 C31 5.6(4) . . . . ?
Sn1 N3 C32 C31 147.6(2) . . . . ?
C33 N3 C32 C27 -172.2(2) . . . . ?
Sn1 N3 C32 C27 -30.3(3) . . . . ?
C30 C31 C32 N3 -176.7(3) . . . . ?
C30 C31 C32 C27 1.2(4) . . . . ?
C28 C27 C32 N3 175.4(2) . . . . ?
N4 C27 C32 N3 -2.1(3) . . . . ?
C28 C27 C32 C31 -2.6(4) . . . . ?
N4 C27 C32 C31 179.9(2) . . . . ?
C32 N3 C33 P3 162.91(18) . . . . ?
Sn1 N3 C33 P3 20.3(2) . . . . ?
C34 P3 C33 N3 96.6(2) . . . . ?
C37 P3 C33 N3 -160.26(19) . . . . ?
Fe1 P3 C33 N3 -33.1(2) . . . . ?
C37 P3 C34 C36 71.0(2) . . . . ?
C33 P3 C34 C36 169.3(2) . . . . ?
Fe1 P3 C34 C36 -62.2(2) . . . . ?
C37 P3 C34 C35 -162.9(2) . . . . ?
C33 P3 C34 C35 -64.6(2) . . . . ?
Fe1 P3 C34 C35 64.0(2) . . . . ?
C34 P3 C37 C38 -84.7(2) . . . . ?
C33 P3 C37 C38 176.5(2) . . . . ?
Fe1 P3 C37 C38 49.4(2) . . . . ?
C34 P3 C37 C39 43.1(2) . . . . ?
C33 P3 C37 C39 -55.7(2) . . . . ?
Fe1 P3 C37 C39 177.19(17) . . . . ?
C43 C44 O1 C45 173.2(14) . . . . ?
C44 O1 C45 C46 166(4) . . . . ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
