#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:16:53 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257260 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/70/7127012.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_7127012
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         'C43 H68 Fe K N6 O P3 Sn'
_chemical_formula_sum            'C43 H68 Fe K N6 O P3 Sn'
_chemical_formula_weight         991.58
_chemical_name_common            '19031; 2, K[LSnFeN2]'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc25d9vr
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-06-03 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5107(9)
_cell_length_b                   10.8907(6)
_cell_length_c                   21.8866(10)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.35
_cell_measurement_theta_min      2.29
_cell_volume                     4650.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ShelXle Rev. 836 (Huebschle, 2011)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker PHOTON-II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            39072
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.560
_diffrn_reflns_theta_min         2.639
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.6522
_refine_diff_density_max         1.021
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
; 
 Flack x determined using 4634 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.019(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         14075
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0469
_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)+8.6870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0746
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                11642
_reflns_number_total             14075
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04563b3.cif
_cod_data_source_block           2_KLSnFeN2_19148
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7127010--7127013.cif.
;
_cod_database_code               7127012
_shelx_shelxl_version_number     2016/6
_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   0.900
_shelx_estimated_absorpt_t_max   0.979
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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 0.39841(2) 0.34097(3) 0.60082(2) 0.00955(6) Uani 1 1 d . . . . .
Fe1 Fe 0.36659(4) 0.35151(7) 0.49401(3) 0.00961(15) Uani 1 1 d . . . . .
K1 K 0.26921(6) 0.34781(14) 0.25045(5) 0.0260(3) Uani 1 1 d . . . . .
P1 P 0.36848(7) 0.55269(13) 0.51322(6) 0.0095(3) Uani 1 1 d . . . . .
P2 P 0.46571(6) 0.25053(13) 0.48335(6) 0.0107(3) Uani 1 1 d . . . . .
P3 P 0.27553(6) 0.24915(13) 0.52666(6) 0.0113(3) Uani 1 1 d . . . . .
O1 O 0.3741(2) 0.2107(5) 0.2140(2) 0.0353(12) Uani 1 1 d . . . . .
N1 N 0.3922(2) 0.5193(4) 0.63792(18) 0.0104(8) Uani 1 1 d . . . . .
N2 N 0.49899(19) 0.2719(4) 0.6074(2) 0.0126(9) Uani 1 1 d . . . . .
N3 N 0.3242(2) 0.2331(4) 0.6483(2) 0.0127(9) Uani 1 1 d . . . . .
N4 N 0.4308(2) 0.3297(4) 0.71034(19) 0.0108(9) Uani 1 1 d . . . . .
N5 N 0.3420(2) 0.3608(4) 0.4167(2) 0.0140(9) Uani 1 1 d . . . . .
N6 N 0.3248(2) 0.3672(4) 0.3669(2) 0.0183(10) Uani 1 1 d . . . . .
C1 C 0.3927(3) 0.4302(5) 0.7378(2) 0.0128(10) Uani 1 1 d . . . . .
C2 C 0.3734(3) 0.4295(5) 0.7988(2) 0.0140(11) Uani 1 1 d . . . . .
H2 H 0.386795 0.363176 0.824375 0.017 Uiso 1 1 calc R U . . .
C3 C 0.3347(3) 0.5253(5) 0.8228(2) 0.0172(11) Uani 1 1 d . . . . .
H3 H 0.320825 0.524409 0.864420 0.021 Uiso 1 1 calc R U . . .
C4 C 0.3168(3) 0.6226(5) 0.7847(3) 0.0149(11) Uani 1 1 d . . . . .
H4 H 0.290490 0.688718 0.800606 0.018 Uiso 1 1 calc R U . . .
C5 C 0.3365(3) 0.6246(5) 0.7243(2) 0.0132(11) Uani 1 1 d . . . . .
H5 H 0.323864 0.692308 0.699390 0.016 Uiso 1 1 calc R U . . .
C6 C 0.3752(3) 0.5279(5) 0.6986(2) 0.0128(11) Uani 1 1 d . . . . .
C7 C 0.3623(2) 0.6054(4) 0.5950(3) 0.0110(9) Uani 1 1 d . . . . .
H7A H 0.385820 0.685497 0.599084 0.013 Uiso 1 1 calc R U . . .
H7B H 0.313457 0.617732 0.605556 0.013 Uiso 1 1 calc R U . . .
C8 C 0.2974(3) 0.6540(5) 0.4843(2) 0.0141(10) Uani 1 1 d . . . . .
H8 H 0.253676 0.611966 0.495798 0.017 Uiso 1 1 calc R U . . .
C9 C 0.2929(3) 0.7844(5) 0.5115(3) 0.0237(13) Uani 1 1 d . . . . .
H9A H 0.335691 0.828578 0.503456 0.036 Uiso 1 1 calc R U . . .
H9B H 0.285484 0.778891 0.555723 0.036 Uiso 1 1 calc R U . . .
H9C H 0.254562 0.828675 0.492692 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2956(3) 0.6669(6) 0.4148(2) 0.0206(12) Uani 1 1 d . . . . .
H10A H 0.302865 0.586346 0.395961 0.031 Uiso 1 1 calc R U . . .
H10B H 0.331937 0.723265 0.401705 0.031 Uiso 1 1 calc R U . . .
H10C H 0.250997 0.699486 0.402212 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4459(2) 0.6461(5) 0.4915(2) 0.0125(9) Uani 1 1 d . . . . .
H11 H 0.434409 0.734687 0.497592 0.015 Uiso 1 1 calc R U . . .
C12 C 0.5056(3) 0.6145(6) 0.5337(3) 0.0230(13) Uani 1 1 d . . . . .
H12A H 0.518927 0.528642 0.527602 0.034 Uiso 1 1 calc R U . . .
H12B H 0.491696 0.626752 0.576324 0.034 Uiso 1 1 calc R U . . .
H12C H 0.544670 0.668015 0.524412 0.034 Uiso 1 1 calc R U . . .
C13 C 0.4670(3) 0.6286(5) 0.4247(2) 0.0175(12) Uani 1 1 d . . . . .
H13A H 0.432811 0.666924 0.398037 0.026 Uiso 1 1 calc R U . . .
H13B H 0.469934 0.540690 0.415522 0.026 Uiso 1 1 calc R U . . .
H13C H 0.511767 0.667001 0.417845 0.026 Uiso 1 1 calc R U . . .
C14 C 0.5048(2) 0.3449(5) 0.7102(2) 0.0134(10) Uani 1 1 d . . . . .
C15 C 0.5411(3) 0.3911(5) 0.7593(2) 0.0151(11) Uani 1 1 d . . . . .
H15 H 0.517225 0.419144 0.794501 0.018 Uiso 1 1 calc R U . . .
C16 C 0.6129(3) 0.3967(6) 0.7575(3) 0.0210(12) Uani 1 1 d . . . . .
H16 H 0.637996 0.428305 0.791189 0.025 Uiso 1 1 calc R U . . .
C17 C 0.6462(3) 0.3559(6) 0.7063(3) 0.0207(12) Uani 1 1 d . . . . .
H17 H 0.694905 0.357776 0.705502 0.025 Uiso 1 1 calc R U . . .
C18 C 0.6112(3) 0.3117(5) 0.6553(2) 0.0159(11) Uani 1 1 d . . . . .
H18 H 0.635787 0.284309 0.620399 0.019 Uiso 1 1 calc R U . . .
C19 C 0.5383(3) 0.3081(5) 0.6559(3) 0.0113(10) Uani 1 1 d . . . . .
C20 C 0.5313(3) 0.2599(5) 0.5480(2) 0.0123(11) Uani 1 1 d . . . . .
H20A H 0.560017 0.184915 0.547592 0.015 Uiso 1 1 calc R U . . .
H20B H 0.561724 0.331257 0.540979 0.015 Uiso 1 1 calc R U . . .
C21 C 0.5280(3) 0.2964(5) 0.4214(2) 0.0130(10) Uani 1 1 d . . . . .
H21 H 0.541222 0.382841 0.431331 0.016 Uiso 1 1 calc R U . . .
C22 C 0.5959(3) 0.2249(5) 0.4201(3) 0.0196(12) Uani 1 1 d . . . . .
H22A H 0.586523 0.137812 0.412650 0.029 Uiso 1 1 calc R U . . .
H22B H 0.619252 0.234252 0.459473 0.029 Uiso 1 1 calc R U . . .
H22C H 0.625108 0.257174 0.387437 0.029 Uiso 1 1 calc R U . . .
C23 C 0.4969(3) 0.3030(5) 0.3576(2) 0.0175(11) Uani 1 1 d . . . . .
H23A H 0.530333 0.338358 0.329183 0.026 Uiso 1 1 calc R U . . .
H23B H 0.455754 0.354669 0.358518 0.026 Uiso 1 1 calc R U . . .
H23C H 0.484482 0.220183 0.343947 0.026 Uiso 1 1 calc R U . . .
C24 C 0.4669(3) 0.0784(5) 0.4765(3) 0.0166(11) Uani 1 1 d . . . . .
H24 H 0.515684 0.052190 0.471381 0.020 Uiso 1 1 calc R U . . .
C25 C 0.4399(3) 0.0207(5) 0.5359(3) 0.0189(12) Uani 1 1 d . . . . .
H25A H 0.445076 -0.068698 0.533907 0.028 Uiso 1 1 calc R U . . .
H25B H 0.391312 0.041378 0.540926 0.028 Uiso 1 1 calc R U . . .
H25C H 0.465983 0.052694 0.570655 0.028 Uiso 1 1 calc R U . . .
C26 C 0.4267(3) 0.0296(6) 0.4224(3) 0.0198(13) Uani 1 1 d . . . . .
H26A H 0.447672 0.058916 0.384433 0.030 Uiso 1 1 calc R U . . .
H26B H 0.379299 0.058744 0.424824 0.030 Uiso 1 1 calc R U . . .
H26C H 0.427303 -0.060356 0.423091 0.030 Uiso 1 1 calc R U . . .
C27 C 0.4071(3) 0.2092(5) 0.7290(2) 0.0133(10) Uani 1 1 d . . . . .
C28 C 0.4374(3) 0.1437(5) 0.7751(2) 0.0165(11) Uani 1 1 d . . . . .
H28 H 0.476672 0.175828 0.795192 0.020 Uiso 1 1 calc R U . . .
C29 C 0.4109(3) 0.0295(6) 0.7926(3) 0.0239(14) Uani 1 1 d . . . . .
H29 H 0.431538 -0.015690 0.824827 0.029 Uiso 1 1 calc R U . . .
C30 C 0.3543(3) -0.0166(5) 0.7625(3) 0.0234(13) Uani 1 1 d . . . . .
H30 H 0.335504 -0.093266 0.774642 0.028 Uiso 1 1 calc R U . . .
C31 C 0.3244(3) 0.0478(5) 0.7145(3) 0.0192(12) Uani 1 1 d . . . . .
H31 H 0.285933 0.013678 0.694092 0.023 Uiso 1 1 calc R U . . .
C32 C 0.3500(2) 0.1624(5) 0.6956(2) 0.0138(10) Uani 1 1 d . . . . .
C33 C 0.2776(2) 0.1733(4) 0.6048(3) 0.0147(9) Uani 1 1 d . . . . .
H33A H 0.230685 0.173800 0.622126 0.018 Uiso 1 1 calc R U . . .
H33B H 0.291678 0.086559 0.599908 0.018 Uiso 1 1 calc R U . . .
C34 C 0.2432(2) 0.1087(5) 0.4848(3) 0.0149(10) Uani 1 1 d . . . . .
H34 H 0.278450 0.043766 0.492137 0.018 Uiso 1 1 calc R U . . .
C35 C 0.1755(3) 0.0546(6) 0.5093(3) 0.0249(14) Uani 1 1 d . . . . .
H35A H 0.137493 0.109780 0.499021 0.037 Uiso 1 1 calc R U . . .
H35B H 0.178406 0.045624 0.553767 0.037 Uiso 1 1 calc R U . . .
H35C H 0.167472 -0.025961 0.490659 0.037 Uiso 1 1 calc R U . . .
C36 C 0.2385(3) 0.1211(6) 0.4153(3) 0.0255(14) Uani 1 1 d . . . . .
H36A H 0.281698 0.154224 0.399454 0.038 Uiso 1 1 calc R U . . .
H36B H 0.200875 0.176881 0.404764 0.038 Uiso 1 1 calc R U . . .
H36C H 0.229939 0.040324 0.397151 0.038 Uiso 1 1 calc R U . . .
C37 C 0.1931(3) 0.3366(5) 0.5358(2) 0.0134(10) Uani 1 1 d . . . . .
H37 H 0.156064 0.276349 0.545875 0.016 Uiso 1 1 calc R U . . .
C38 C 0.1971(3) 0.4289(5) 0.5872(2) 0.0170(12) Uani 1 1 d . . . . .
H38A H 0.231396 0.491543 0.577219 0.025 Uiso 1 1 calc R U . . .
H38B H 0.210343 0.386943 0.625022 0.025 Uiso 1 1 calc R U . . .
H38C H 0.152317 0.467957 0.592684 0.025 Uiso 1 1 calc R U . . .
C39 C 0.1743(3) 0.3988(5) 0.4747(3) 0.0179(12) Uani 1 1 d . . . . .
H39A H 0.215930 0.431418 0.455601 0.027 Uiso 1 1 calc R U . . .
H39B H 0.142082 0.466049 0.482354 0.027 Uiso 1 1 calc R U . . .
H39C H 0.153077 0.338435 0.447452 0.027 Uiso 1 1 calc R U . . .
C40 C 0.4350(3) 0.2704(7) 0.1918(3) 0.0363(17) Uani 1 1 d . . . . .
H40A H 0.452058 0.329955 0.222407 0.044 Uiso 1 1 calc R U . . .
H40B H 0.425068 0.314981 0.153418 0.044 Uiso 1 1 calc R U . . .
C41 C 0.4874(4) 0.1719(8) 0.1808(4) 0.048(2) Uani 1 1 d . . . . .
H41A H 0.519923 0.166446 0.215423 0.057 Uiso 1 1 calc R U . . .
H41B H 0.513380 0.188054 0.142817 0.057 Uiso 1 1 calc R U . . .
C42 C 0.4457(4) 0.0561(8) 0.1753(4) 0.048(2) Uani 1 1 d . . . . .
H42A H 0.472620 -0.017229 0.187096 0.058 Uiso 1 1 calc R U . . .
H42B H 0.427711 0.045018 0.133342 0.058 Uiso 1 1 calc R U . . .
C43 C 0.3886(4) 0.0821(7) 0.2207(4) 0.0442(19) Uani 1 1 d . . . . .
H43A H 0.347528 0.032217 0.211149 0.053 Uiso 1 1 calc R U . . .
H43B H 0.403619 0.063376 0.262839 0.053 Uiso 1 1 calc R U . . .
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'
K K 0.2009 0.2494 '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'
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 110.82(16) . . ?
N2 Sn1 N3 113.74(16) . . ?
N1 Sn1 N3 106.30(16) . . ?
N2 Sn1 Fe1 108.78(13) . . ?
N1 Sn1 Fe1 108.27(11) . . ?
N3 Sn1 Fe1 108.78(12) . . ?
N2 Sn1 N4 71.27(16) . . ?
N1 Sn1 N4 71.82(15) . . ?
N3 Sn1 N4 71.08(15) . . ?
Fe1 Sn1 N4 179.86(11) . . ?
N5 Fe1 P3 96.90(14) . . ?
N5 Fe1 P1 97.43(15) . . ?
P3 Fe1 P1 116.52(6) . . ?
N5 Fe1 P2 99.42(14) . . ?
P3 Fe1 P2 118.65(6) . . ?
P1 Fe1 P2 119.22(6) . . ?
N5 Fe1 Sn1 178.88(14) . . ?
P3 Fe1 Sn1 82.55(4) . . ?
P1 Fe1 Sn1 81.97(4) . . ?
P2 Fe1 Sn1 81.70(4) . . ?
O1 K1 N6 91.00(15) . . ?
O1 K1 C2 162.42(16) . 4_554 ?
N6 K1 C2 90.90(14) . 4_554 ?
O1 K1 N3 90.53(13) . 4_554 ?
N6 K1 N3 155.40(14) . 4_554 ?
C2 K1 N3 80.62(13) 4_554 4_554 ?
O1 K1 C3 166.19(15) . 4_554 ?
N6 K1 C3 75.47(14) . 4_554 ?
C2 K1 C3 25.32(13) 4_554 4_554 ?
N3 K1 C3 102.92(13) 4_554 4_554 ?
O1 K1 C1 150.01(15) . 4_554 ?
N6 K1 C1 115.54(13) . 4_554 ?
C2 K1 C1 24.82(12) 4_554 4_554 ?
N3 K1 C1 59.51(12) 4_554 4_554 ?
C3 K1 C1 43.45(13) 4_554 4_554 ?
O1 K1 C32 95.14(15) . 4_554 ?
N6 K1 C32 130.88(14) . 4_554 ?
C2 K1 C32 70.63(13) 4_554 4_554 ?
N3 K1 C32 24.64(11) 4_554 4_554 ?
C3 K1 C32 95.86(14) 4_554 4_554 ?
C1 K1 C32 57.39(13) 4_554 4_554 ?
O1 K1 C4 155.69(15) . 4_554 ?
N6 K1 C4 85.77(14) . 4_554 ?
C2 K1 C4 41.89(14) 4_554 4_554 ?
N3 K1 C4 102.33(12) 4_554 4_554 ?
C3 K1 C4 23.39(13) 4_554 4_554 ?
C1 K1 C4 47.79(12) 4_554 4_554 ?
C32 K1 C4 105.18(13) 4_554 4_554 ?
C11 P1 C8 100.9(2) . . ?
C11 P1 C7 97.3(2) . . ?
C8 P1 C7 95.4(2) . . ?
C11 P1 Fe1 119.74(17) . . ?
C8 P1 Fe1 119.99(18) . . ?
C7 P1 Fe1 118.50(16) . . ?
C24 P2 C21 101.5(2) . . ?
C24 P2 C20 96.0(2) . . ?
C21 P2 C20 95.0(2) . . ?
C24 P2 Fe1 120.60(18) . . ?
C21 P2 Fe1 120.07(17) . . ?
C20 P2 Fe1 118.41(17) . . ?
C37 P3 C34 100.1(2) . . ?
C37 P3 C33 98.2(2) . . ?
C34 P3 C33 95.3(2) . . ?
C37 P3 Fe1 117.75(18) . . ?
C34 P3 Fe1 121.22(17) . . ?
C33 P3 Fe1 119.49(14) . . ?
C43 O1 C40 108.2(5) . . ?
C43 O1 K1 132.0(4) . . ?
C40 O1 K1 118.9(4) . . ?
C6 N1 C7 119.0(4) . . ?
C6 N1 Sn1 116.7(3) . . ?
C7 N1 Sn1 111.6(3) . . ?
C19 N2 C20 118.6(4) . . ?
C19 N2 Sn1 118.2(3) . . ?
C20 N2 Sn1 112.1(3) . . ?
C32 N3 C33 117.6(4) . . ?
C32 N3 Sn1 115.0(3) . . ?
C33 N3 Sn1 110.4(3) . . ?
C32 N3 K1 84.3(3) . 4 ?
C33 N3 K1 106.2(3) . 4 ?
Sn1 N3 K1 121.40(18) . 4 ?
C27 N4 C1 113.7(4) . . ?
C27 N4 C14 114.9(4) . . ?
C1 N4 C14 115.1(4) . . ?
C27 N4 Sn1 103.6(3) . . ?
C1 N4 Sn1 103.4(3) . . ?
C14 N4 Sn1 104.2(3) . . ?
N6 N5 Fe1 178.8(4) . . ?
N5 N6 K1 170.1(4) . . ?
C2 C1 C6 121.6(5) . . ?
C2 C1 N4 122.2(5) . . ?
C6 C1 N4 116.3(5) . . ?
C2 C1 K1 70.0(3) . 4 ?
C6 C1 K1 91.4(3) . 4 ?
N4 C1 K1 108.7(3) . 4 ?
C1 C2 C3 120.4(5) . . ?
C1 C2 K1 85.2(3) . 4 ?
C3 C2 K1 81.8(3) . 4 ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
K1 C2 H2 103.2 4 . ?
C2 C3 C4 118.7(5) . . ?
C2 C3 K1 72.9(3) . 4 ?
C4 C3 K1 90.2(3) . 4 ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
K1 C3 H3 106.6 4 . ?
C5 C4 C3 121.1(5) . . ?
C5 C4 K1 86.7(3) . 4 ?
C3 C4 K1 66.4(3) . 4 ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
K1 C4 H4 117.8 4 . ?
C4 C5 C6 121.3(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
N1 C6 C1 118.5(5) . . ?
N1 C6 C5 124.4(5) . . ?
C1 C6 C5 116.9(5) . . ?
N1 C7 P1 113.2(3) . . ?
N1 C7 H7A 108.9 . . ?
P1 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
P1 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
C10 C8 C9 107.4(5) . . ?
C10 C8 P1 113.9(4) . . ?
C9 C8 P1 116.8(4) . . ?
C10 C8 H8 106.0 . . ?
C9 C8 H8 106.0 . . ?
P1 C8 H8 106.0 . . ?
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 . . ?
C12 C11 C13 110.2(4) . . ?
C12 C11 P1 109.8(4) . . ?
C13 C11 P1 113.0(4) . . ?
C12 C11 H11 107.9 . . ?
C13 C11 H11 107.9 . . ?
P1 C11 H11 107.9 . . ?
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(4) . . ?
C15 C14 N4 123.2(5) . . ?
C19 C14 N4 115.4(4) . . ?
C14 C15 C16 120.3(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 118.9(5) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 122.3(5) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C19 119.5(5) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
N2 C19 C14 118.4(4) . . ?
N2 C19 C18 124.1(5) . . ?
C14 C19 C18 117.5(5) . . ?
N2 C20 P2 112.2(4) . . ?
N2 C20 H20A 109.2 . . ?
P2 C20 H20A 109.2 . . ?
N2 C20 H20B 109.2 . . ?
P2 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C23 C21 C22 110.5(4) . . ?
C23 C21 P2 114.5(4) . . ?
C22 C21 P2 115.7(4) . . ?
C23 C21 H21 105.0 . . ?
C22 C21 H21 105.0 . . ?
P2 C21 H21 105.0 . . ?
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 109.9(4) . . ?
C26 C24 P2 113.9(4) . . ?
C25 C24 P2 109.6(4) . . ?
C26 C24 H24 107.7 . . ?
C25 C24 H24 107.7 . . ?
P2 C24 H24 107.7 . . ?
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 121.9(5) . . ?
C28 C27 N4 122.7(5) . . ?
C32 C27 N4 115.4(4) . . ?
C27 C28 C29 120.2(5) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.2(6) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 120.8(5) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C32 121.4(5) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
N3 C32 C31 125.8(5) . . ?
N3 C32 C27 118.0(5) . . ?
C31 C32 C27 116.3(5) . . ?
N3 C32 K1 71.1(3) . 4 ?
C31 C32 K1 100.7(3) . 4 ?
C27 C32 K1 98.3(3) . 4 ?
N3 C33 P3 113.8(3) . . ?
N3 C33 H33A 108.8 . . ?
P3 C33 H33A 108.8 . . ?
N3 C33 H33B 108.8 . . ?
P3 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C36 C34 C35 109.2(4) . . ?
C36 C34 P3 115.5(4) . . ?
C35 C34 P3 115.2(4) . . ?
C36 C34 H34 105.3 . . ?
C35 C34 H34 105.3 . . ?
P3 C34 H34 105.3 . . ?
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 111.4(4) . . ?
C38 C37 P3 111.7(4) . . ?
C39 C37 P3 109.5(3) . . ?
C38 C37 H37 108.0 . . ?
C39 C37 H37 108.0 . . ?
P3 C37 H37 108.0 . . ?
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 . . ?
O1 C40 C41 107.1(6) . . ?
O1 C40 H40A 110.3 . . ?
C41 C40 H40A 110.3 . . ?
O1 C40 H40B 110.3 . . ?
C41 C40 H40B 110.3 . . ?
H40A C40 H40B 108.6 . . ?
C40 C41 C42 104.1(6) . . ?
C40 C41 H41A 110.9 . . ?
C42 C41 H41A 110.9 . . ?
C40 C41 H41B 110.9 . . ?
C42 C41 H41B 110.9 . . ?
H41A C41 H41B 109.0 . . ?
C41 C42 C43 100.8(6) . . ?
C41 C42 H42A 111.6 . . ?
C43 C42 H42A 111.6 . . ?
C41 C42 H42B 111.6 . . ?
C43 C42 H42B 111.6 . . ?
H42A C42 H42B 109.4 . . ?
O1 C43 C42 105.1(6) . . ?
O1 C43 H43A 110.7 . . ?
C42 C43 H43A 110.7 . . ?
O1 C43 H43B 110.7 . . ?
C42 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
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 2.107(4) . ?
Sn1 N1 2.109(4) . ?
Sn1 N3 2.135(4) . ?
Sn1 Fe1 2.4215(8) . ?
Sn1 N4 2.482(4) . ?
Fe1 N5 1.762(5) . ?
Fe1 P3 2.2158(15) . ?
Fe1 P1 2.2313(16) . ?
Fe1 P2 2.2370(15) . ?
K1 O1 2.656(4) . ?
K1 N6 2.777(5) . ?
K1 C2 3.108(5) 4_554 ?
K1 N3 3.143(4) 4_554 ?
K1 C3 3.219(6) 4_554 ?
K1 C1 3.296(5) 4_554 ?
K1 C32 3.306(5) 4_554 ?
K1 C4 3.512(6) 4_554 ?
P1 C11 1.882(5) . ?
P1 C8 1.882(5) . ?
P1 C7 1.883(6) . ?
P2 C24 1.881(5) . ?
P2 C21 1.889(5) . ?
P2 C20 1.911(5) . ?
P3 C37 1.880(5) . ?
P3 C34 1.892(5) . ?
P3 C33 1.900(6) . ?
O1 C43 1.436(8) . ?
O1 C40 1.438(8) . ?
N1 C6 1.373(6) . ?
N1 C7 1.450(6) . ?
N2 C19 1.367(7) . ?
N2 C20 1.451(7) . ?
N3 C32 1.385(6) . ?
N3 C33 1.468(7) . ?
N4 C27 1.450(7) . ?
N4 C1 1.452(6) . ?
N4 C14 1.454(6) . ?
N5 N6 1.143(6) . ?
C1 C2 1.388(7) . ?
C1 C6 1.408(7) . ?
C2 C3 1.391(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(7) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.527(7) . ?
C8 C9 1.544(7) . ?
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 C12 1.527(7) . ?
C11 C13 1.530(7) . ?
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 1.382(7) . ?
C14 C19 1.413(7) . ?
C15 C16 1.404(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.369(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.423(7) . ?
C18 H18 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C23 1.525(7) . ?
C21 C22 1.536(7) . ?
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 1.515(8) . ?
C24 C25 1.537(8) . ?
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 1.370(7) . ?
C27 C32 1.426(7) . ?
C28 C29 1.401(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.407(8) . ?
C31 H31 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C36 1.530(8) . ?
C34 C35 1.542(7) . ?
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 1.511(7) . ?
C37 C39 1.541(7) . ?
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 C41 1.501(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.506(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.519(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
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
C27 N4 C1 C2 42.0(6) . . . . ?
C14 N4 C1 C2 -93.4(6) . . . . ?
Sn1 N4 C1 C2 153.6(4) . . . . ?
C27 N4 C1 C6 -136.9(5) . . . . ?
C14 N4 C1 C6 87.6(5) . . . . ?
Sn1 N4 C1 C6 -25.3(5) . . . . ?
C27 N4 C1 K1 -35.6(4) . . . 4 ?
C14 N4 C1 K1 -171.1(3) . . . 4 ?
Sn1 N4 C1 K1 76.0(2) . . . 4 ?
C6 C1 C2 C3 1.3(8) . . . . ?
N4 C1 C2 C3 -177.6(5) . . . . ?
K1 C1 C2 C3 -77.5(4) 4 . . . ?
C6 C1 C2 K1 78.8(5) . . . 4 ?
N4 C1 C2 K1 -100.0(4) . . . 4 ?
C1 C2 C3 C4 -1.1(8) . . . . ?
K1 C2 C3 C4 -80.5(5) 4 . . . ?
C1 C2 C3 K1 79.4(4) . . . 4 ?
C2 C3 C4 C5 0.2(8) . . . . ?
K1 C3 C4 C5 -70.3(5) 4 . . . ?
C2 C3 C4 K1 70.5(4) . . . 4 ?
C3 C4 C5 C6 0.5(8) . . . . ?
K1 C4 C5 C6 -59.3(5) 4 . . . ?
C7 N1 C6 C1 167.0(4) . . . . ?
Sn1 N1 C6 C1 28.4(6) . . . . ?
C7 N1 C6 C5 -8.1(8) . . . . ?
Sn1 N1 C6 C5 -146.8(4) . . . . ?
C2 C1 C6 N1 -176.1(5) . . . . ?
N4 C1 C6 N1 2.8(7) . . . . ?
K1 C1 C6 N1 -108.9(4) 4 . . . ?
C2 C1 C6 C5 -0.6(8) . . . . ?
N4 C1 C6 C5 178.3(4) . . . . ?
K1 C1 C6 C5 66.6(5) 4 . . . ?
C4 C5 C6 N1 175.0(5) . . . . ?
C4 C5 C6 C1 -0.3(8) . . . . ?
C6 N1 C7 P1 -162.1(4) . . . . ?
Sn1 N1 C7 P1 -21.5(4) . . . . ?
C11 P1 C7 N1 -98.8(3) . . . . ?
C8 P1 C7 N1 159.4(3) . . . . ?
Fe1 P1 C7 N1 30.9(4) . . . . ?
C11 P1 C8 C10 66.3(4) . . . . ?
C7 P1 C8 C10 164.8(4) . . . . ?
Fe1 P1 C8 C10 -67.7(4) . . . . ?
C11 P1 C8 C9 -59.9(4) . . . . ?
C7 P1 C8 C9 38.6(4) . . . . ?
Fe1 P1 C8 C9 166.1(3) . . . . ?
C8 P1 C11 C12 154.5(4) . . . . ?
C7 P1 C11 C12 57.5(4) . . . . ?
Fe1 P1 C11 C12 -71.3(4) . . . . ?
C8 P1 C11 C13 -82.1(4) . . . . ?
C7 P1 C11 C13 -179.1(4) . . . . ?
Fe1 P1 C11 C13 52.1(4) . . . . ?
C27 N4 C14 C15 -93.3(6) . . . . ?
C1 N4 C14 C15 41.6(7) . . . . ?
Sn1 N4 C14 C15 154.1(5) . . . . ?
C27 N4 C14 C19 86.3(6) . . . . ?
C1 N4 C14 C19 -138.8(5) . . . . ?
Sn1 N4 C14 C19 -26.3(5) . . . . ?
C19 C14 C15 C16 -3.3(8) . . . . ?
N4 C14 C15 C16 176.3(5) . . . . ?
C14 C15 C16 C17 0.1(9) . . . . ?
C15 C16 C17 C18 1.6(9) . . . . ?
C16 C17 C18 C19 -0.2(9) . . . . ?
C20 N2 C19 C14 166.8(4) . . . . ?
Sn1 N2 C19 C14 25.7(6) . . . . ?
C20 N2 C19 C18 -12.9(8) . . . . ?
Sn1 N2 C19 C18 -154.0(4) . . . . ?
C15 C14 C19 N2 -175.1(5) . . . . ?
N4 C14 C19 N2 5.3(7) . . . . ?
C15 C14 C19 C18 4.6(8) . . . . ?
N4 C14 C19 C18 -175.0(5) . . . . ?
C17 C18 C19 N2 176.9(5) . . . . ?
C17 C18 C19 C14 -2.8(8) . . . . ?
C19 N2 C20 P2 -164.9(4) . . . . ?
Sn1 N2 C20 P2 -21.7(4) . . . . ?
C24 P2 C21 C23 83.3(4) . . . . ?
C20 P2 C21 C23 -179.5(4) . . . . ?
Fe1 P2 C21 C23 -52.5(4) . . . . ?
C24 P2 C21 C22 -46.9(4) . . . . ?
C20 P2 C21 C22 50.2(4) . . . . ?
Fe1 P2 C21 C22 177.2(3) . . . . ?
C21 P2 C24 C26 -76.0(4) . . . . ?
C20 P2 C24 C26 -172.4(4) . . . . ?
Fe1 P2 C24 C26 59.5(5) . . . . ?
C21 P2 C24 C25 160.4(4) . . . . ?
C20 P2 C24 C25 64.1(4) . . . . ?
Fe1 P2 C24 C25 -64.1(4) . . . . ?
C1 N4 C27 C28 -96.9(6) . . . . ?
C14 N4 C27 C28 38.7(7) . . . . ?
Sn1 N4 C27 C28 151.6(4) . . . . ?
C1 N4 C27 C32 83.7(5) . . . . ?
C14 N4 C27 C32 -140.8(5) . . . . ?
Sn1 N4 C27 C32 -27.8(5) . . . . ?
C32 C27 C28 C29 -2.8(8) . . . . ?
N4 C27 C28 C29 177.7(5) . . . . ?
C27 C28 C29 C30 0.7(9) . . . . ?
C28 C29 C30 C31 1.2(9) . . . . ?
C29 C30 C31 C32 -0.9(9) . . . . ?
C33 N3 C32 C31 -15.6(7) . . . . ?
Sn1 N3 C32 C31 -148.2(4) . . . . ?
K1 N3 C32 C31 89.7(5) 4 . . . ?
C33 N3 C32 C27 165.2(4) . . . . ?
Sn1 N3 C32 C27 32.6(6) . . . . ?
K1 N3 C32 C27 -89.5(4) 4 . . . ?
C33 N3 C32 K1 -105.3(4) . . . 4 ?
Sn1 N3 C32 K1 122.1(3) . . . 4 ?
C30 C31 C32 N3 179.7(5) . . . . ?
C30 C31 C32 C27 -1.1(8) . . . . ?
C30 C31 C32 K1 -106.1(5) . . . 4 ?
C28 C27 C32 N3 -177.7(5) . . . . ?
N4 C27 C32 N3 1.7(7) . . . . ?
C28 C27 C32 C31 3.0(8) . . . . ?
N4 C27 C32 C31 -177.5(4) . . . . ?
C28 C27 C32 K1 109.3(5) . . . 4 ?
N4 C27 C32 K1 -71.2(4) . . . 4 ?
C32 N3 C33 P3 -155.0(4) . . . . ?
Sn1 N3 C33 P3 -20.4(4) . . . . ?
K1 N3 C33 P3 113.0(3) 4 . . . ?
C37 P3 C34 C36 85.8(4) . . . . ?
C33 P3 C34 C36 -174.9(4) . . . . ?
Fe1 P3 C34 C36 -45.6(4) . . . . ?
C37 P3 C34 C35 -43.1(5) . . . . ?
C33 P3 C34 C35 56.3(4) . . . . ?
Fe1 P3 C34 C35 -174.4(3) . . . . ?
C34 P3 C37 C38 158.6(4) . . . . ?
C33 P3 C37 C38 61.7(4) . . . . ?
Fe1 P3 C37 C38 -67.9(4) . . . . ?
C34 P3 C37 C39 -77.4(4) . . . . ?
C33 P3 C37 C39 -174.3(4) . . . . ?
Fe1 P3 C37 C39 56.0(4) . . . . ?
C43 O1 C40 C41 3.7(8) . . . . ?
K1 O1 C40 C41 174.3(4) . . . . ?
O1 C40 C41 C42 20.4(8) . . . . ?
C40 C41 C42 C43 -34.7(8) . . . . ?
C40 O1 C43 C42 -26.2(8) . . . . ?
K1 O1 C43 C42 164.9(4) . . . . ?
C41 C42 C43 O1 37.7(7) . . . . ?
