#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:38:16 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272669 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/91/7709174.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_7709174
loop_
_publ_author_name
'Weller, Ruth'
'Balmer, Markus'
'Hänisch, Carsten von'
'Gunnar Werncke, C.'
_publ_section_title
;
 Synthesis of the open-shell 3d-transition metal(II) bis(phosphinidenide)
 [Mn{P(sIDipp)}₂].
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1765
_journal_page_last               1768
_journal_paper_doi               10.1039/d1dt03805b
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C18 H54 Fe N3 Si6, C43 H78 K2 N2 O4 P'
_chemical_formula_sum            'C61 H132 Fe K2 N5 O4 P Si6'
_chemical_formula_weight         1333.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_audit_update_record
;
2021-09-30 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.571(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9890(17)
_cell_length_b                   26.471(3)
_cell_length_c                   18.6846(19)
_cell_measurement_reflns_used    14385
_cell_measurement_temperature    100
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.36
_cell_volume                     8168.2(15)
_computing_cell_refinement       'X-Area Recipe 1.36.0.0 (STOE, 2020)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        'X-Area X-Red 1.65.2.0 (STOE, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1788
_diffrn_reflns_av_unetI/netI     0.1277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            60892
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.360
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  0.9713
_exptl_absorpt_correction_T_min  0.8725
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
X-Area X-Red 1.63.4.0 (STOE, 2017)  Statistics over combined scale factors for x file reflections:
       min. = 0.780 (run 2)   max. = 1.615 (run 2)    spread = 0.8
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_description       needle
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         14385
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0590
_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)+(0.0754P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7852
_reflns_number_total             14385
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03805b2.cif
_cod_data_source_block           2b_sidipppk2_fel3
_cod_depositor_comments
'Adding full bibliography for 7709171--7709174.cif.'
_cod_original_cell_volume        8168.0(15)
_cod_database_code               7709174
_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_max   0.966
_shelx_estimated_absorpt_t_min   0.843
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H02H-H0AB
 -2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1AA) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq,
Uanis(C0AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C2AA(0.5) H2AA(0.5) H2AB(0.5) H2AC(0.5) C3AA(0.5) H3AA(0.5)
 H3AB(0.5) C0AA(0.5) H0AA(0.5) H0AB(0.5) C1AA(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5)
5.a Ternary CH refined with riding coordinates:
 C00R(H00R), C00V(H00V), C01H(H01H), C01Q(H01Q)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C01I(H01G,H01I), C01N(H01J,H01K), C01P(H01O,H01P),
 C01T(H01X,H01Y), C01V(H01,H25), C022(H02G,H02H), C023(H02I,H02J), C3AA(H3AA,
 H3AB), C0AA(H0AA,H0AB)
5.c Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00Q(H00Q), C00X(H00X), C013(H013), C017(H017), C019(H019)
5.d Idealised Me refined as rotating group:
 C00T(H00A,H00B,H00C), C00U(H00D,H00E,H00F), C00Y(H00G,H00H,H00I), C010(H5,H,
 HA), C011(H6,HB,HC), C012(H7,HD,HE), C014(H8,HF,HG), C015(H9,HH,HI), C018(H10,
 HJ,HK), C01A(H11,HL,HM), C01B(H12,HN,HO), C01C(H13,HP,HQ), C01D(H14,HR,HS),
 C01E(H01A,H01B,H01C), C01F(H01D,H01E,H01F), C01G(H15,HT,HU), C01J(H16,HV,HW),
 C01K(H17,HX,HY), C01L(H18,HZ,H20), C01M(H19,H21,H22), C01O(H01L,H01M,H01N),
 C01R(H01R,H01S,H01T), C01S(H01U,H01V,H01W), C01U(H01Z,H23,H24), C01W(H1,H26,
 H27), C01X(H2,H28,H29), C01Y(H3,H30,H31), C01Z(H4,H32,H33), C020(H02A,H02B,
 H02C), C021(H02D,H02E,H02F), C024(H02K,H02L,H02M), C025(H02N,H02O,H02P),
 C026(H02Q,H02R,H02S), C2AA(H2AA,H2AB,H2AC), C1AA(H1AA,H1AB,H1AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.76158(3) 0.49138(2) 0.77930(3) 0.02644(15) Uani 1 1 d . . . . .
K2 K 0.27534(6) 0.86621(3) 0.82818(6) 0.0428(3) Uani 1 1 d . . . . .
K1 K 0.36459(7) 0.71278(4) 0.62453(6) 0.0559(3) Uani 1 1 d . . . . .
Si00 Si 0.88757(7) 0.56153(4) 0.72179(6) 0.0301(3) Uani 1 1 d . . . . .
Si1 Si 0.73384(7) 0.39263(4) 0.68091(6) 0.0327(3) Uani 1 1 d . . . . .
Si2 Si 0.79759(7) 0.60569(4) 0.82694(6) 0.0338(3) Uani 1 1 d . . . . .
Si3 Si 0.84638(7) 0.44487(4) 0.93517(6) 0.0354(3) Uani 1 1 d . . . . .
Si4 Si 0.66552(7) 0.45410(4) 0.89825(6) 0.0356(3) Uani 1 1 d . . . . .
P1 P 0.29636(7) 0.75869(4) 0.75648(7) 0.0395(3) Uani 1 1 d . . . . .
Si5 Si 0.64265(7) 0.48569(4) 0.61857(6) 0.0312(3) Uani 1 1 d . . . . .
O3 O 0.42588(17) 0.89579(11) 0.90087(16) 0.0450(8) Uani 1 1 d . . . . .
O4 O 0.24689(18) 0.95885(11) 0.75271(17) 0.0477(8) Uani 1 1 d . . . . .
N2 N 0.25298(19) 0.66057(11) 0.78865(18) 0.0314(8) Uani 1 1 d . . . . .
N1 N 0.21311(19) 0.71797(11) 0.85697(18) 0.0304(8) Uani 1 1 d . . . . .
O2 O 0.3125(2) 0.80615(11) 0.55876(18) 0.0522(8) Uani 1 1 d . . . . .
N4 N 0.71146(18) 0.45543(11) 0.68638(17) 0.0271(7) Uani 1 1 d . . . . .
N5 N 0.75746(19) 0.46122(12) 0.87650(17) 0.0309(8) Uani 1 1 d . . . . .
N3 N 0.81684(19) 0.55704(11) 0.77311(17) 0.0288(7) Uani 1 1 d . . . . .
C1 C 0.2548(2) 0.71295(13) 0.8009(2) 0.0273(9) Uani 1 1 d . . . . .
C00K C 0.2263(2) 0.78442(14) 0.9480(2) 0.0312(9) Uani 1 1 d . . . . .
C00L C 0.2984(2) 0.63703(13) 0.7430(2) 0.0309(9) Uani 1 1 d . . . . .
C3 C 0.2212(2) 0.63169(14) 0.8417(2) 0.0300(9) Uani 1 1 d . . . . .
H3A H 0.265238 0.617635 0.880965 0.036 Uiso 1 1 calc R U . . .
H3B H 0.185749 0.603853 0.817610 0.036 Uiso 1 1 calc R U . . .
O1 O 0.5058(2) 0.71880(16) 0.5814(2) 0.0822(12) Uani 1 1 d . . . . .
C00O C 0.1994(3) 0.83118(15) 0.9699(2) 0.0385(10) Uani 1 1 d . . . . .
H00O H 0.226018 0.845476 1.015837 0.046 Uiso 1 1 calc R U . . .
C00P C 0.1861(2) 0.76601(14) 0.8785(2) 0.0306(9) Uani 1 1 d . . . . .
C00Q C 0.1349(3) 0.85644(15) 0.9254(2) 0.0382(10) Uani 1 1 d . . . . .
H00Q H 0.117587 0.887818 0.941064 0.046 Uiso 1 1 calc R U . . .
C00R C 0.0767(2) 0.76935(15) 0.7589(2) 0.0361(10) Uani 1 1 d . . . . .
H00R H 0.110595 0.741272 0.746438 0.043 Uiso 1 1 calc R U . . .
C00S C 0.1209(2) 0.79049(14) 0.8330(2) 0.0316(9) Uani 1 1 d . . . . .
C00T C 0.9370(2) 0.46968(16) 0.9058(2) 0.0373(10) Uani 1 1 d . . . . .
H00A H 0.936786 0.456909 0.856522 0.056 Uiso 1 1 calc R U . . .
H00B H 0.986339 0.458459 0.940666 0.056 Uiso 1 1 calc R U . . .
H00C H 0.935198 0.506688 0.904770 0.056 Uiso 1 1 calc R U . . .
C00U C 0.9087(2) 0.49987(14) 0.6811(2) 0.0360(10) Uani 1 1 d . . . . .
H00D H 0.930911 0.475952 0.720692 0.054 Uiso 1 1 calc R U . . .
H00E H 0.947883 0.505080 0.650775 0.054 Uiso 1 1 calc R U . . .
H00F H 0.858266 0.486283 0.650430 0.054 Uiso 1 1 calc R U . . .
C00V C 0.2969(3) 0.75692(16) 0.9971(2) 0.0397(11) Uani 1 1 d . . . . .
H00V H 0.297151 0.721789 0.977452 0.048 Uiso 1 1 calc R U . . .
C2 C 0.1733(3) 0.67172(14) 0.8717(2) 0.0355(10) Uani 1 1 d . . . . .
H2A H 0.115477 0.671375 0.845363 0.043 Uiso 1 1 calc R U . . .
H2B H 0.177685 0.667115 0.925026 0.043 Uiso 1 1 calc R U . . .
C00X C 0.0956(2) 0.83649(14) 0.8587(2) 0.0363(10) Uani 1 1 d . . . . .
H00X H 0.050649 0.853972 0.829299 0.044 Uiso 1 1 calc R U . . .
C00Y C 0.6827(3) 0.49942(15) 0.5350(2) 0.0399(11) Uani 1 1 d . . . . .
H00G H 0.729667 0.521899 0.548637 0.060 Uiso 1 1 calc R U . . .
H00H H 0.640385 0.515790 0.497437 0.060 Uiso 1 1 calc R U . . .
H00I H 0.698889 0.467750 0.515404 0.060 Uiso 1 1 calc R U . . .
C00Z C 0.3820(3) 0.62926(14) 0.7687(3) 0.0388(11) Uani 1 1 d . . . . .
C010 C 0.6484(3) 0.49766(18) 0.9733(2) 0.0496(12) Uani 1 1 d . . . . .
H5 H 0.686368 0.489118 1.019797 0.074 Uiso 1 1 calc R U . . .
H H 0.592739 0.493749 0.978740 0.074 Uiso 1 1 calc R U . . .
HA H 0.657160 0.532717 0.960139 0.074 Uiso 1 1 calc R U . . .
C011 C 0.5469(2) 0.44835(17) 0.5856(2) 0.0454(11) Uani 1 1 d . . . . .
H6 H 0.559527 0.416115 0.565015 0.068 Uiso 1 1 calc R U . . .
HB H 0.509171 0.467545 0.547477 0.068 Uiso 1 1 calc R U . . .
HC H 0.521924 0.441923 0.626952 0.068 Uiso 1 1 calc R U . . .
C012 C 0.5797(3) 0.46570(17) 0.8179(2) 0.0442(11) Uani 1 1 d . . . . .
H7 H 0.578673 0.501488 0.804312 0.066 Uiso 1 1 calc R U . . .
HD H 0.528791 0.456767 0.830790 0.066 Uiso 1 1 calc R U . . .
HE H 0.586469 0.444977 0.776328 0.066 Uiso 1 1 calc R U . . .
C013 C 0.4235(3) 0.60651(16) 0.7207(3) 0.0461(12) Uani 1 1 d . . . . .
H013 H 0.480246 0.601222 0.736482 0.055 Uiso 1 1 calc R U . . .
C014 C 0.9881(2) 0.58564(16) 0.7753(2) 0.0419(11) Uani 1 1 d . . . . .
H8 H 0.981540 0.619817 0.793219 0.063 Uiso 1 1 calc R U . . .
HF H 1.026356 0.586433 0.743367 0.063 Uiso 1 1 calc R U . . .
HG H 1.008953 0.563268 0.817257 0.063 Uiso 1 1 calc R U . . .
C015 C 0.8565(3) 0.60574(16) 0.6417(2) 0.0433(11) Uani 1 1 d . . . . .
H9 H 0.801352 0.597614 0.614411 0.065 Uiso 1 1 calc R U . . .
HH H 0.893740 0.602119 0.609080 0.065 Uiso 1 1 calc R U . . .
HI H 0.858278 0.640595 0.659670 0.065 Uiso 1 1 calc R U . . .
C016 C 0.2567(3) 0.62004(15) 0.6739(2) 0.0384(10) Uani 1 1 d . . . . .
C017 C 0.3012(3) 0.59764(17) 0.6277(3) 0.0505(12) Uani 1 1 d . . . . .
H017 H 0.274292 0.586492 0.579928 0.061 Uiso 1 1 calc R U . . .
C018 C 0.8068(3) 0.66976(16) 0.7874(3) 0.0457(12) Uani 1 1 d . . . . .
H10 H 0.862886 0.675279 0.784040 0.069 Uiso 1 1 calc R U . . .
HJ H 0.791674 0.695568 0.819326 0.069 Uiso 1 1 calc R U . . .
HK H 0.770777 0.671996 0.738189 0.069 Uiso 1 1 calc R U . . .
C019 C 0.3838(3) 0.59181(18) 0.6515(3) 0.0540(13) Uani 1 1 d . . . . .
H019 H 0.413530 0.577373 0.619473 0.065 Uiso 1 1 calc R U . . .
C01A C 0.6912(3) 0.60326(16) 0.8388(3) 0.0466(12) Uani 1 1 d . . . . .
H11 H 0.653428 0.610996 0.791760 0.070 Uiso 1 1 calc R U . . .
HL H 0.684574 0.628123 0.875796 0.070 Uiso 1 1 calc R U . . .
HM H 0.679802 0.569380 0.854975 0.070 Uiso 1 1 calc R U . . .
C01B C 0.8538(3) 0.46727(18) 1.0320(2) 0.0477(12) Uani 1 1 d . . . . .
H12 H 0.847131 0.504037 1.032151 0.072 Uiso 1 1 calc R U . . .
HN H 0.906931 0.458189 1.062892 0.072 Uiso 1 1 calc R U . . .
HO H 0.811222 0.451239 1.051576 0.072 Uiso 1 1 calc R U . . .
C01C C 0.6121(3) 0.54864(15) 0.6478(2) 0.0402(11) Uani 1 1 d . . . . .
H13 H 0.583159 0.544170 0.686920 0.060 Uiso 1 1 calc R U . . .
HP H 0.576656 0.565526 0.605610 0.060 Uiso 1 1 calc R U . . .
HQ H 0.660506 0.569316 0.666097 0.060 Uiso 1 1 calc R U . . .
C01D C 0.8637(3) 0.37481(16) 0.9449(3) 0.0486(12) Uani 1 1 d . . . . .
H14 H 0.816397 0.358682 0.956702 0.073 Uiso 1 1 calc R U . . .
HR H 0.911711 0.368198 0.984585 0.073 Uiso 1 1 calc R U . . .
HS H 0.872144 0.361038 0.898619 0.073 Uiso 1 1 calc R U . . .
C01E C -0.0053(3) 0.74660(16) 0.7629(3) 0.0448(11) Uani 1 1 d . . . . .
H01A H 0.002914 0.721186 0.802086 0.067 Uiso 1 1 calc R U . . .
H01B H -0.030468 0.730695 0.715693 0.067 Uiso 1 1 calc R U . . .
H01C H -0.040768 0.773398 0.773436 0.067 Uiso 1 1 calc R U . . .
C01F C 0.2891(3) 0.75258(16) 1.0768(2) 0.0500(12) Uani 1 1 d . . . . .
H01D H 0.293731 0.786203 1.099348 0.075 Uiso 1 1 calc R U . . .
H01E H 0.332163 0.730745 1.104505 0.075 Uiso 1 1 calc R U . . .
H01F H 0.236236 0.738000 1.077591 0.075 Uiso 1 1 calc R U . . .
C01G C 0.7365(3) 0.37185(17) 0.5848(2) 0.0484(12) Uani 1 1 d . . . . .
H15 H 0.683805 0.378460 0.551345 0.073 Uiso 1 1 calc R U . . .
HT H 0.748371 0.335615 0.584995 0.073 Uiso 1 1 calc R U . . .
HU H 0.778637 0.390680 0.568331 0.073 Uiso 1 1 calc R U . . .
C01H C 0.1656(3) 0.62670(17) 0.6479(2) 0.0467(12) Uani 1 1 d . . . . .
H01H H 0.144743 0.634577 0.692439 0.056 Uiso 1 1 calc R U . . .
C01I C 0.3465(3) 0.84659(18) 0.6078(3) 0.0569(14) Uani 1 1 d . . . . .
H01G H 0.328138 0.843858 0.654214 0.068 Uiso 1 1 calc R U . . .
H01I H 0.328325 0.879574 0.584813 0.068 Uiso 1 1 calc R U . . .
C01J C 0.6493(3) 0.38886(17) 0.9324(3) 0.0500(12) Uani 1 1 d . . . . .
H16 H 0.657396 0.363731 0.896307 0.075 Uiso 1 1 calc R U . . .
HV H 0.594038 0.386107 0.939313 0.075 Uiso 1 1 calc R U . . .
HW H 0.688086 0.382792 0.979476 0.075 Uiso 1 1 calc R U . . .
C01K C 0.6605(3) 0.35006(16) 0.7115(3) 0.0494(12) Uani 1 1 d . . . . .
H17 H 0.660717 0.357294 0.762937 0.074 Uiso 1 1 calc R U . . .
HX H 0.676250 0.314800 0.706895 0.074 Uiso 1 1 calc R U . . .
HY H 0.606071 0.355713 0.680581 0.074 Uiso 1 1 calc R U . . .
C01L C 0.8364(3) 0.37676(16) 0.7385(3) 0.0466(12) Uani 1 1 d . . . . .
H18 H 0.877453 0.396271 0.721406 0.070 Uiso 1 1 calc R U . . .
HZ H 0.846688 0.340593 0.734195 0.070 Uiso 1 1 calc R U . . .
H20 H 0.838737 0.385093 0.790049 0.070 Uiso 1 1 calc R U . . .
C01M C 0.8648(3) 0.60629(18) 0.9215(3) 0.0543(13) Uani 1 1 d . . . . .
H19 H 0.857057 0.575022 0.947073 0.081 Uiso 1 1 calc R U . . .
H21 H 0.851159 0.635330 0.948782 0.081 Uiso 1 1 calc R U . . .
H22 H 0.921364 0.608817 0.918213 0.081 Uiso 1 1 calc R U . . .
C01N C 0.5031(3) 0.87443(19) 0.9025(3) 0.0522(13) Uani 1 1 d . . . . .
H01J H 0.526588 0.860517 0.952066 0.063 Uiso 1 1 calc R U . . .
H01K H 0.539960 0.901081 0.892351 0.063 Uiso 1 1 calc R U . . .
C01O C 0.0663(3) 0.80836(19) 0.6971(3) 0.0594(14) Uani 1 1 d . . . . .
H01L H 0.030930 0.835651 0.706232 0.089 Uiso 1 1 calc R U . . .
H01M H 0.041947 0.792146 0.649911 0.089 Uiso 1 1 calc R U . . .
H01N H 0.119275 0.822288 0.695411 0.089 Uiso 1 1 calc R U . . .
C01P C 0.1717(3) 0.98397(18) 0.7416(3) 0.0525(13) Uani 1 1 d . . . . .
H01O H 0.138893 0.977097 0.691324 0.063 Uiso 1 1 calc R U . . .
H01P H 0.180399 1.020888 0.746981 0.063 Uiso 1 1 calc R U . . .
C01Q C 0.4257(3) 0.64275(17) 0.8468(3) 0.0508(13) Uani 1 1 d . . . . .
H01Q H 0.385143 0.658448 0.871008 0.061 Uiso 1 1 calc R U . . .
C01R C 0.1282(3) 0.96503(19) 0.7980(3) 0.0571(14) Uani 1 1 d . . . . .
H01R H 0.114167 0.929338 0.788633 0.086 Uiso 1 1 calc R U . . .
H01S H 0.078625 0.984751 0.794693 0.086 Uiso 1 1 calc R U . . .
H01T H 0.163444 0.968700 0.847409 0.086 Uiso 1 1 calc R U . . .
C01S C 0.3475(3) 0.95457(18) 0.9529(3) 0.0559(13) Uani 1 1 d . . . . .
H01U H 0.318897 0.964658 0.903163 0.084 Uiso 1 1 calc R U . . .
H01V H 0.351385 0.983561 0.986214 0.084 Uiso 1 1 calc R U . . .
H01W H 0.317704 0.927220 0.970152 0.084 Uiso 1 1 calc R U . . .
C01T C 0.4310(3) 0.93662(19) 0.9519(3) 0.0566(13) Uani 1 1 d . . . . .
H01X H 0.462388 0.964732 0.937266 0.068 Uiso 1 1 calc R U . . .
H01Y H 0.459443 0.925262 1.001711 0.068 Uiso 1 1 calc R U . . .
C01U C 0.3783(3) 0.95760(19) 0.7248(3) 0.0594(14) Uani 1 1 d . . . . .
H01Z H 0.407133 0.966562 0.686897 0.089 Uiso 1 1 calc R U . . .
H23 H 0.377709 0.920779 0.730142 0.089 Uiso 1 1 calc R U . . .
H24 H 0.405675 0.972909 0.771753 0.089 Uiso 1 1 calc R U . . .
C01V C 0.2922(3) 0.97693(18) 0.7024(3) 0.0552(13) Uani 1 1 d . . . . .
H01 H 0.292344 1.014332 0.702277 0.066 Uiso 1 1 calc R U . . .
H25 H 0.266675 0.965220 0.651950 0.066 Uiso 1 1 calc R U . . .
C01W C 0.4586(3) 0.5955(2) 0.8910(3) 0.0654(15) Uani 1 1 d . . . . .
H1 H 0.413608 0.572913 0.893460 0.098 Uiso 1 1 calc R U . . .
H26 H 0.487121 0.605287 0.940933 0.098 Uiso 1 1 calc R U . . .
H27 H 0.496224 0.577962 0.866898 0.098 Uiso 1 1 calc R U . . .
C01X C 0.1444(3) 0.67222(18) 0.5954(3) 0.0634(15) Uani 1 1 d . . . . .
H2 H 0.171199 0.702568 0.619629 0.095 Uiso 1 1 calc R U . . .
H28 H 0.085633 0.677365 0.582896 0.095 Uiso 1 1 calc R U . . .
H29 H 0.162894 0.665667 0.550410 0.095 Uiso 1 1 calc R U . . .
C01Y C 0.4962(3) 0.83345(19) 0.8465(3) 0.0706(17) Uani 1 1 d . . . . .
H3 H 0.476631 0.847714 0.797115 0.106 Uiso 1 1 calc R U . . .
H30 H 0.457981 0.807775 0.855286 0.106 Uiso 1 1 calc R U . . .
H31 H 0.549405 0.817948 0.850328 0.106 Uiso 1 1 calc R U . . .
C01Z C 0.4361(3) 0.8431(2) 0.6235(3) 0.0663(15) Uani 1 1 d . . . . .
H4 H 0.453379 0.841744 0.577059 0.099 Uiso 1 1 calc R U . . .
H32 H 0.454104 0.812434 0.652122 0.099 Uiso 1 1 calc R U . . .
H33 H 0.460088 0.872764 0.651767 0.099 Uiso 1 1 calc R U . . .
C020 C 0.3769(3) 0.7812(2) 0.9935(3) 0.0626(15) Uani 1 1 d . . . . .
H02A H 0.384296 0.778825 0.943120 0.094 Uiso 1 1 calc R U . . .
H02B H 0.421357 0.763622 1.027178 0.094 Uiso 1 1 calc R U . . .
H02C H 0.376630 0.816801 1.007783 0.094 Uiso 1 1 calc R U . . .
C021 C 0.1223(3) 0.57839(19) 0.6137(3) 0.0639(15) Uani 1 1 d . . . . .
H02D H 0.136985 0.571235 0.567028 0.096 Uiso 1 1 calc R U . . .
H02E H 0.063558 0.583135 0.604651 0.096 Uiso 1 1 calc R U . . .
H02F H 0.138683 0.549998 0.647568 0.096 Uiso 1 1 calc R U . . .
C022 C 0.5138(4) 0.7381(2) 0.5127(3) 0.0730(18) Uani 1 1 d . . . . .
H02G H 0.553779 0.717720 0.494260 0.088 Uiso 1 1 calc R U . . .
H02H H 0.533664 0.773385 0.518810 0.088 Uiso 1 1 calc DR U . . .
C023 C 0.2255(3) 0.8090(2) 0.5353(3) 0.0673(16) Uani 1 1 d . . . . .
H02I H 0.208717 0.843381 0.517115 0.081 Uiso 1 1 calc R U . . .
H02J H 0.200743 0.801360 0.577037 0.081 Uiso 1 1 calc R U . . .
C024 C 0.1981(4) 0.7709(2) 0.4746(3) 0.0731(17) Uani 1 1 d . . . . .
H02K H 0.219897 0.780155 0.432236 0.110 Uiso 1 1 calc R U . . .
H02L H 0.138843 0.770566 0.459875 0.110 Uiso 1 1 calc R U . . .
H02M H 0.217867 0.737329 0.492231 0.110 Uiso 1 1 calc R U . . .
C025 C 0.4362(4) 0.7365(2) 0.4599(3) 0.0778(17) Uani 1 1 d . . . . .
H02N H 0.442750 0.747916 0.411757 0.117 Uiso 1 1 calc R U . . .
H02O H 0.397863 0.758760 0.476517 0.117 Uiso 1 1 calc R U . . .
H02P H 0.415401 0.701852 0.455850 0.117 Uiso 1 1 calc R U . . .
C026 C 0.4931(3) 0.6812(2) 0.8496(4) 0.086(2) Uani 1 1 d . . . . .
H02Q H 0.536090 0.666047 0.829733 0.129 Uiso 1 1 calc R U . . .
H02R H 0.515266 0.691504 0.900765 0.129 Uiso 1 1 calc R U . . .
H02S H 0.471240 0.710869 0.820174 0.129 Uiso 1 1 calc R U . . .
C2AA C 0.5805(12) 0.7198(7) 0.7102(10) 0.088(6) Uani 0.5 1 d . U P A 1
H2AA H 0.546271 0.750021 0.704935 0.133 Uiso 0.5 1 calc R U P A 1
H2AB H 0.637215 0.729432 0.729221 0.133 Uiso 0.5 1 calc R U P A 1
H2AC H 0.564165 0.696259 0.744594 0.133 Uiso 0.5 1 calc R U P A 1
C3AA C 0.5712(8) 0.6956(5) 0.6392(8) 0.083(4) Uani 0.5 1 d . U P A 1
H3AA H 0.558840 0.659403 0.643835 0.100 Uiso 0.5 1 calc R U P A 1
H3AB H 0.622946 0.697943 0.623729 0.100 Uiso 0.5 1 calc R U P A 1
C0AA C 0.5885(7) 0.7313(5) 0.6315(7) 0.061(3) Uani 0.5 1 d . U P A 2
H0AA H 0.625674 0.704671 0.621967 0.073 Uiso 0.5 1 calc R U P A 2
H0AB H 0.606007 0.763025 0.611740 0.073 Uiso 0.5 1 calc DR U P A 2
C1AA C 0.6017(10) 0.7358(6) 0.6873(10) 0.073(5) Uani 0.5 1 d . U P A 2
H1AA H 0.571129 0.764511 0.699885 0.110 Uiso 0.5 1 calc R U P A 2
H1AB H 0.659801 0.742036 0.705400 0.110 Uiso 0.5 1 calc R U P A 2
H1AC H 0.586713 0.705047 0.710220 0.110 Uiso 0.5 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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'
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
N4 Fe1 N5 120.20(13) . . ?
N4 Fe1 N3 118.57(13) . . ?
N3 Fe1 N5 121.23(13) . . ?
P1 K2 C00K 77.02(7) . . ?
P1 K2 C00O 100.77(8) . . ?
P1 K2 C00P 60.55(7) . . ?
P1 K2 C00Q 108.89(8) . . ?
P1 K2 C00S 68.96(7) . . ?
P1 K2 C00X 93.35(7) . . ?
O3 K2 P1 106.34(7) . . ?
O3 K2 O4 91.73(9) . . ?
O3 K2 C00K 101.79(10) . . ?
O3 K2 C00O 100.22(10) . . ?
O3 K2 C00P 122.10(10) . . ?
O3 K2 C00Q 117.45(10) . . ?
O3 K2 C00S 144.94(10) . . ?
O3 K2 C00X 140.97(11) . . ?
O4 K2 P1 126.02(8) . . ?
O4 K2 C00K 148.88(10) . . ?
O4 K2 C00O 125.94(10) . . ?
O4 K2 C00P 143.81(10) . . ?
O4 K2 C00Q 106.27(10) . . ?
O4 K2 C00S 119.72(10) . . ?
O4 K2 C00X 103.60(10) . . ?
C00O K2 C00K 24.36(9) . . ?
C00P K2 C00K 24.37(9) . . ?
C00P K2 C00O 42.41(10) . . ?
C00P K2 C00Q 49.18(10) . . ?
C00P K2 C00S 24.22(10) . . ?
C00P K2 C00X 42.28(10) . . ?
C00Q K2 C00K 42.66(10) . . ?
C00Q K2 C00O 23.94(10) . . ?
C00S K2 C00K 43.23(10) . . ?
C00S K2 C00O 49.89(10) . . ?
C00S K2 C00Q 42.82(10) . . ?
C00S K2 C00X 24.53(9) . . ?
C00X K2 C00K 49.64(10) . . ?
C00X K2 C00O 42.08(11) . . ?
C00X K2 C00Q 23.81(10) . . ?
P1 K1 C00L 58.86(7) . . ?
P1 K1 C00Z 67.74(7) . . ?
P1 K1 C013 91.27(9) . . ?
P1 K1 C016 75.13(8) . . ?
P1 K1 C017 99.27(9) . . ?
P1 K1 C019 107.23(10) . . ?
O2 K1 P1 82.47(7) . . ?
O2 K1 C00L 133.76(10) . . ?
O2 K1 C00Z 150.16(10) . . ?
O2 K1 C013 173.63(11) . . ?
O2 K1 C016 129.35(11) . . ?
O2 K1 C017 139.85(12) . . ?
O2 K1 C019 161.04(13) . . ?
C00L K1 C00Z 23.73(9) . . ?
O1 K1 P1 135.48(10) . . ?
O1 K1 O2 91.63(12) . . ?
O1 K1 C00L 133.28(12) . . ?
O1 K1 C00Z 110.55(12) . . ?
O1 K1 C013 91.99(12) . . ?
O1 K1 C016 135.33(12) . . ?
O1 K1 C017 112.48(13) . . ?
O1 K1 C019 92.32(13) . . ?
C013 K1 C00L 41.77(10) . . ?
C013 K1 C00Z 23.72(10) . . ?
C016 K1 C00L 24.02(10) . . ?
C016 K1 C00Z 42.24(10) . . ?
C016 K1 C013 49.27(11) . . ?
C017 K1 C00L 42.60(10) . . ?
C017 K1 C00Z 49.38(11) . . ?
C017 K1 C013 42.34(12) . . ?
C017 K1 C016 24.70(10) . . ?
C017 K1 C019 24.52(12) . . ?
C019 K1 C00L 49.27(11) . . ?
C019 K1 C00Z 42.10(11) . . ?
C019 K1 C013 23.78(11) . . ?
C019 K1 C016 43.08(11) . . ?
N3 Si00 C00U 113.25(17) . . ?
N3 Si00 C014 113.37(18) . . ?
N3 Si00 C015 112.85(18) . . ?
C00U Si00 C014 106.02(19) . . ?
C00U Si00 C015 105.35(19) . . ?
C015 Si00 C014 105.3(2) . . ?
N4 Si1 C01G 113.23(18) . . ?
N4 Si1 C01K 113.23(18) . . ?
N4 Si1 C01L 111.95(17) . . ?
C01K Si1 C01G 106.3(2) . . ?
C01K Si1 C01L 106.7(2) . . ?
C01L Si1 C01G 104.8(2) . . ?
N3 Si2 C018 113.87(18) . . ?
N3 Si2 C01A 111.47(18) . . ?
N3 Si2 C01M 113.83(18) . . ?
C018 Si2 C01A 104.5(2) . . ?
C01M Si2 C018 106.1(2) . . ?
C01M Si2 C01A 106.4(2) . . ?
N5 Si3 C00T 112.89(17) . . ?
N5 Si3 C01B 112.89(19) . . ?
N5 Si3 C01D 114.13(19) . . ?
C00T Si3 C01B 107.3(2) . . ?
C00T Si3 C01D 104.7(2) . . ?
C01D Si3 C01B 104.1(2) . . ?
N5 Si4 C010 114.61(19) . . ?
N5 Si4 C012 112.12(18) . . ?
N5 Si4 C01J 113.26(19) . . ?
C012 Si4 C010 105.7(2) . . ?
C012 Si4 C01J 106.0(2) . . ?
C01J Si4 C010 104.3(2) . . ?
K1 P1 K2 139.13(4) . . ?
C1 P1 K2 109.08(13) . . ?
C1 P1 K1 111.73(13) . . ?
N4 Si5 C00Y 112.88(18) . . ?
N4 Si5 C011 112.71(18) . . ?
N4 Si5 C01C 113.02(17) . . ?
C00Y Si5 C011 106.5(2) . . ?
C01C Si5 C00Y 104.47(19) . . ?
C01C Si5 C011 106.7(2) . . ?
C01N O3 K2 130.7(3) . . ?
C01N O3 C01T 112.0(4) . . ?
C01T O3 K2 117.0(3) . . ?
C01P O4 K2 121.8(3) . . ?
C01P O4 C01V 110.7(3) . . ?
C01V O4 K2 124.4(3) . . ?
C1 N2 C00L 122.4(3) . . ?
C1 N2 C3 113.9(3) . . ?
C00L N2 C3 121.3(3) . . ?
C1 N1 C00P 122.8(3) . . ?
C1 N1 C2 113.6(3) . . ?
C00P N1 C2 119.8(3) . . ?
C01I O2 K1 109.7(3) . . ?
C01I O2 C023 112.6(4) . . ?
C023 O2 K1 112.0(3) . . ?
Si1 N4 Fe1 117.44(16) . . ?
Si5 N4 Fe1 120.12(16) . . ?
Si5 N4 Si1 122.23(18) . . ?
Si3 N5 Fe1 118.14(17) . . ?
Si3 N5 Si4 122.69(19) . . ?
Si4 N5 Fe1 119.15(17) . . ?
Si00 N3 Fe1 119.77(17) . . ?
Si00 N3 Si2 122.27(18) . . ?
Si2 N3 Fe1 117.69(17) . . ?
N2 C1 P1 128.0(3) . . ?
N1 C1 P1 129.3(3) . . ?
N1 C1 N2 102.7(3) . . ?
C00O C00K K2 77.0(2) . . ?
C00O C00K C00V 120.7(4) . . ?
C00P C00K K2 75.5(2) . . ?
C00P C00K C00O 116.8(4) . . ?
C00P C00K C00V 122.5(3) . . ?
C00V C00K K2 115.4(2) . . ?
N2 C00L K1 116.4(2) . . ?
C00Z C00L K1 81.1(2) . . ?
C00Z C00L N2 120.4(4) . . ?
C016 C00L K1 76.1(2) . . ?
C016 C00L N2 117.9(4) . . ?
C016 C00L C00Z 121.6(4) . . ?
N2 C3 H3A 111.4 . . ?
N2 C3 H3B 111.4 . . ?
N2 C3 C2 101.6(3) . . ?
H3A C3 H3B 109.3 . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
C022 O1 K1 124.7(3) . . ?
C022 O1 C3AA 126.3(7) . . ?
C022 O1 C0AA 101.9(6) . . ?
C3AA O1 K1 108.8(7) . . ?
C0AA O1 K1 125.6(5) . . ?
K2 C00O H00O 114.6 . . ?
C00K C00O K2 78.6(2) . . ?
C00K C00O H00O 119.5 . . ?
C00Q C00O K2 77.8(2) . . ?
C00Q C00O C00K 121.0(4) . . ?
C00Q C00O H00O 119.5 . . ?
N1 C00P K2 115.6(2) . . ?
C00K C00P K2 80.1(2) . . ?
C00K C00P N1 116.5(3) . . ?
C00S C00P K2 78.7(2) . . ?
C00S C00P N1 120.1(3) . . ?
C00S C00P C00K 123.3(4) . . ?
K2 C00Q H00Q 114.4 . . ?
C00O C00Q K2 78.3(2) . . ?
C00O C00Q H00Q 119.8 . . ?
C00X C00Q K2 78.0(2) . . ?
C00X C00Q C00O 120.5(4) . . ?
C00X C00Q H00Q 119.8 . . ?
C00S C00R H00R 107.3 . . ?
C00S C00R C01E 111.1(3) . . ?
C00S C00R C01O 112.7(4) . . ?
C01E C00R H00R 107.3 . . ?
C01O C00R H00R 107.3 . . ?
C01O C00R C01E 110.8(4) . . ?
C00P C00S K2 77.1(2) . . ?
C00P C00S C00R 122.6(4) . . ?
C00P C00S C00X 117.2(4) . . ?
C00R C00S K2 115.0(2) . . ?
C00X C00S K2 78.1(2) . . ?
C00X C00S C00R 120.2(4) . . ?
Si3 C00T H00A 109.5 . . ?
Si3 C00T H00B 109.5 . . ?
Si3 C00T H00C 109.5 . . ?
H00A C00T H00B 109.5 . . ?
H00A C00T H00C 109.5 . . ?
H00B C00T H00C 109.5 . . ?
Si00 C00U H00D 109.5 . . ?
Si00 C00U H00E 109.5 . . ?
Si00 C00U H00F 109.5 . . ?
H00D C00U H00E 109.5 . . ?
H00D C00U H00F 109.5 . . ?
H00E C00U H00F 109.5 . . ?
C00K C00V H00V 107.2 . . ?
C00K C00V C01F 112.8(4) . . ?
C00K C00V C020 111.1(4) . . ?
C01F C00V H00V 107.2 . . ?
C020 C00V H00V 107.2 . . ?
C020 C00V C01F 111.0(4) . . ?
N1 C2 C3 101.8(3) . . ?
N1 C2 H2A 111.4 . . ?
N1 C2 H2B 111.4 . . ?
C3 C2 H2A 111.4 . . ?
C3 C2 H2B 111.4 . . ?
H2A C2 H2B 109.3 . . ?
K2 C00X H00X 115.6 . . ?
C00Q C00X K2 78.2(2) . . ?
C00Q C00X C00S 121.2(4) . . ?
C00Q C00X H00X 119.4 . . ?
C00S C00X K2 77.4(2) . . ?
C00S C00X H00X 119.4 . . ?
Si5 C00Y H00G 109.5 . . ?
Si5 C00Y H00H 109.5 . . ?
Si5 C00Y H00I 109.5 . . ?
H00G C00Y H00H 109.5 . . ?
H00G C00Y H00I 109.5 . . ?
H00H C00Y H00I 109.5 . . ?
C00L C00Z K1 75.1(2) . . ?
C00L C00Z C01Q 121.6(4) . . ?
C013 C00Z K1 74.8(3) . . ?
C013 C00Z C00L 117.7(4) . . ?
C013 C00Z C01Q 120.7(4) . . ?
C01Q C00Z K1 122.3(3) . . ?
Si4 C010 H5 109.5 . . ?
Si4 C010 H 109.5 . . ?
Si4 C010 HA 109.5 . . ?
H5 C010 H 109.5 . . ?
H5 C010 HA 109.5 . . ?
H C010 HA 109.5 . . ?
Si5 C011 H6 109.5 . . ?
Si5 C011 HB 109.5 . . ?
Si5 C011 HC 109.5 . . ?
H6 C011 HB 109.5 . . ?
H6 C011 HC 109.5 . . ?
HB C011 HC 109.5 . . ?
Si4 C012 H7 109.5 . . ?
Si4 C012 HD 109.5 . . ?
Si4 C012 HE 109.5 . . ?
H7 C012 HD 109.5 . . ?
H7 C012 HE 109.5 . . ?
HD C012 HE 109.5 . . ?
K1 C013 H013 116.3 . . ?
C00Z C013 K1 81.4(2) . . ?
C00Z C013 H013 119.4 . . ?
C019 C013 K1 73.4(3) . . ?
C019 C013 C00Z 121.1(4) . . ?
C019 C013 H013 119.4 . . ?
Si00 C014 H8 109.5 . . ?
Si00 C014 HF 109.5 . . ?
Si00 C014 HG 109.5 . . ?
H8 C014 HF 109.5 . . ?
H8 C014 HG 109.5 . . ?
HF C014 HG 109.5 . . ?
Si00 C015 H9 109.5 . . ?
Si00 C015 HH 109.5 . . ?
Si00 C015 HI 109.5 . . ?
H9 C015 HH 109.5 . . ?
H9 C015 HI 109.5 . . ?
HH C015 HI 109.5 . . ?
C00L C016 K1 79.9(2) . . ?
C00L C016 C017 118.3(4) . . ?
C00L C016 C01H 121.2(4) . . ?
C017 C016 K1 74.3(3) . . ?
C017 C016 C01H 120.5(4) . . ?
C01H C016 K1 114.3(3) . . ?
K1 C017 H017 111.3 . . ?
C016 C017 K1 81.0(3) . . ?
C016 C017 H017 119.9 . . ?
C019 C017 K1 78.1(3) . . ?
C019 C017 C016 120.2(5) . . ?
C019 C017 H017 119.9 . . ?
Si2 C018 H10 109.5 . . ?
Si2 C018 HJ 109.5 . . ?
Si2 C018 HK 109.5 . . ?
H10 C018 HJ 109.5 . . ?
H10 C018 HK 109.5 . . ?
HJ C018 HK 109.5 . . ?
K1 C019 H019 110.3 . . ?
C013 C019 K1 82.8(3) . . ?
C013 C019 C017 120.9(5) . . ?
C013 C019 H019 119.6 . . ?
C017 C019 K1 77.4(3) . . ?
C017 C019 H019 119.6 . . ?
Si2 C01A H11 109.5 . . ?
Si2 C01A HL 109.5 . . ?
Si2 C01A HM 109.5 . . ?
H11 C01A HL 109.5 . . ?
H11 C01A HM 109.5 . . ?
HL C01A HM 109.5 . . ?
Si3 C01B H12 109.5 . . ?
Si3 C01B HN 109.5 . . ?
Si3 C01B HO 109.5 . . ?
H12 C01B HN 109.5 . . ?
H12 C01B HO 109.5 . . ?
HN C01B HO 109.5 . . ?
Si5 C01C H13 109.5 . . ?
Si5 C01C HP 109.5 . . ?
Si5 C01C HQ 109.5 . . ?
H13 C01C HP 109.5 . . ?
H13 C01C HQ 109.5 . . ?
HP C01C HQ 109.5 . . ?
Si3 C01D H14 109.5 . . ?
Si3 C01D HR 109.5 . . ?
Si3 C01D HS 109.5 . . ?
H14 C01D HR 109.5 . . ?
H14 C01D HS 109.5 . . ?
HR C01D HS 109.5 . . ?
C00R C01E H01A 109.5 . . ?
C00R C01E H01B 109.5 . . ?
C00R C01E H01C 109.5 . . ?
H01A C01E H01B 109.5 . . ?
H01A C01E H01C 109.5 . . ?
H01B C01E H01C 109.5 . . ?
C00V C01F H01D 109.5 . . ?
C00V C01F H01E 109.5 . . ?
C00V C01F H01F 109.5 . . ?
H01D C01F H01E 109.5 . . ?
H01D C01F H01F 109.5 . . ?
H01E C01F H01F 109.5 . . ?
Si1 C01G H15 109.5 . . ?
Si1 C01G HT 109.5 . . ?
Si1 C01G HU 109.5 . . ?
H15 C01G HT 109.5 . . ?
H15 C01G HU 109.5 . . ?
HT C01G HU 109.5 . . ?
C016 C01H H01H 106.9 . . ?
C016 C01H C01X 111.3(4) . . ?
C016 C01H C021 112.9(4) . . ?
C01X C01H H01H 106.9 . . ?
C021 C01H H01H 106.9 . . ?
C021 C01H C01X 111.6(4) . . ?
O2 C01I H01G 110.0 . . ?
O2 C01I H01I 110.0 . . ?
O2 C01I C01Z 108.6(4) . . ?
H01G C01I H01I 108.4 . . ?
C01Z C01I H01G 110.0 . . ?
C01Z C01I H01I 110.0 . . ?
Si4 C01J H16 109.5 . . ?
Si4 C01J HV 109.5 . . ?
Si4 C01J HW 109.5 . . ?
H16 C01J HV 109.5 . . ?
H16 C01J HW 109.5 . . ?
HV C01J HW 109.5 . . ?
Si1 C01K H17 109.5 . . ?
Si1 C01K HX 109.5 . . ?
Si1 C01K HY 109.5 . . ?
H17 C01K HX 109.5 . . ?
H17 C01K HY 109.5 . . ?
HX C01K HY 109.5 . . ?
Si1 C01L H18 109.5 . . ?
Si1 C01L HZ 109.5 . . ?
Si1 C01L H20 109.5 . . ?
H18 C01L HZ 109.5 . . ?
H18 C01L H20 109.5 . . ?
HZ C01L H20 109.5 . . ?
Si2 C01M H19 109.5 . . ?
Si2 C01M H21 109.5 . . ?
Si2 C01M H22 109.5 . . ?
H19 C01M H21 109.5 . . ?
H19 C01M H22 109.5 . . ?
H21 C01M H22 109.5 . . ?
O3 C01N H01J 109.5 . . ?
O3 C01N H01K 109.5 . . ?
O3 C01N C01Y 110.7(4) . . ?
H01J C01N H01K 108.1 . . ?
C01Y C01N H01J 109.5 . . ?
C01Y C01N H01K 109.5 . . ?
C00R C01O H01L 109.5 . . ?
C00R C01O H01M 109.5 . . ?
C00R C01O H01N 109.5 . . ?
H01L C01O H01M 109.5 . . ?
H01L C01O H01N 109.5 . . ?
H01M C01O H01N 109.5 . . ?
O4 C01P H01O 110.0 . . ?
O4 C01P H01P 110.0 . . ?
O4 C01P C01R 108.4(4) . . ?
H01O C01P H01P 108.4 . . ?
C01R C01P H01O 110.0 . . ?
C01R C01P H01P 110.0 . . ?
C00Z C01Q H01Q 107.4 . . ?
C00Z C01Q C01W 111.2(4) . . ?
C00Z C01Q C026 112.7(5) . . ?
C01W C01Q H01Q 107.4 . . ?
C026 C01Q H01Q 107.4 . . ?
C026 C01Q C01W 110.6(4) . . ?
C01P C01R H01R 109.5 . . ?
C01P C01R H01S 109.5 . . ?
C01P C01R H01T 109.5 . . ?
H01R C01R H01S 109.5 . . ?
H01R C01R H01T 109.5 . . ?
H01S C01R H01T 109.5 . . ?
H01U C01S H01V 109.5 . . ?
H01U C01S H01W 109.5 . . ?
H01V C01S H01W 109.5 . . ?
C01T C01S H01U 109.5 . . ?
C01T C01S H01V 109.5 . . ?
C01T C01S H01W 109.5 . . ?
O3 C01T C01S 109.8(4) . . ?
O3 C01T H01X 109.7 . . ?
O3 C01T H01Y 109.7 . . ?
C01S C01T H01X 109.7 . . ?
C01S C01T H01Y 109.7 . . ?
H01X C01T H01Y 108.2 . . ?
H01Z C01U H23 109.5 . . ?
H01Z C01U H24 109.5 . . ?
H23 C01U H24 109.5 . . ?
C01V C01U H01Z 109.5 . . ?
C01V C01U H23 109.5 . . ?
C01V C01U H24 109.5 . . ?
O4 C01V C01U 109.8(4) . . ?
O4 C01V H01 109.7 . . ?
O4 C01V H25 109.7 . . ?
C01U C01V H01 109.7 . . ?
C01U C01V H25 109.7 . . ?
H01 C01V H25 108.2 . . ?
C01Q C01W H1 109.5 . . ?
C01Q C01W H26 109.5 . . ?
C01Q C01W H27 109.5 . . ?
H1 C01W H26 109.5 . . ?
H1 C01W H27 109.5 . . ?
H26 C01W H27 109.5 . . ?
C01H C01X H2 109.5 . . ?
C01H C01X H28 109.5 . . ?
C01H C01X H29 109.5 . . ?
H2 C01X H28 109.5 . . ?
H2 C01X H29 109.5 . . ?
H28 C01X H29 109.5 . . ?
C01N C01Y H3 109.5 . . ?
C01N C01Y H30 109.5 . . ?
C01N C01Y H31 109.5 . . ?
H3 C01Y H30 109.5 . . ?
H3 C01Y H31 109.5 . . ?
H30 C01Y H31 109.5 . . ?
C01I C01Z H4 109.5 . . ?
C01I C01Z H32 109.5 . . ?
C01I C01Z H33 109.5 . . ?
H4 C01Z H32 109.5 . . ?
H4 C01Z H33 109.5 . . ?
H32 C01Z H33 109.5 . . ?
C00V C020 H02A 109.5 . . ?
C00V C020 H02B 109.5 . . ?
C00V C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01H C021 H02D 109.5 . . ?
C01H C021 H02E 109.5 . . ?
C01H C021 H02F 109.5 . . ?
H02D C021 H02E 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
O1 C022 H02G 109.7 . . ?
O1 C022 H02H 109.7 . . ?
O1 C022 C025 109.9(5) . . ?
H02G C022 H02H 108.2 . . ?
C025 C022 H02G 109.7 . . ?
C025 C022 H02H 109.7 . . ?
O2 C023 H02I 110.1 . . ?
O2 C023 H02J 110.1 . . ?
O2 C023 C024 107.9(4) . . ?
H02I C023 H02J 108.4 . . ?
C024 C023 H02I 110.1 . . ?
C024 C023 H02J 110.1 . . ?
C023 C024 H02K 109.5 . . ?
C023 C024 H02L 109.5 . . ?
C023 C024 H02M 109.5 . . ?
H02K C024 H02L 109.5 . . ?
H02K C024 H02M 109.5 . . ?
H02L C024 H02M 109.5 . . ?
C022 C025 H02N 109.5 . . ?
C022 C025 H02O 109.5 . . ?
C022 C025 H02P 109.5 . . ?
H02N C025 H02O 109.5 . . ?
H02N C025 H02P 109.5 . . ?
H02O C025 H02P 109.5 . . ?
C01Q C026 H02Q 109.5 . . ?
C01Q C026 H02R 109.5 . . ?
C01Q C026 H02S 109.5 . . ?
H02Q C026 H02R 109.5 . . ?
H02Q C026 H02S 109.5 . . ?
H02R C026 H02S 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C3AA C2AA H2AA 109.5 . . ?
C3AA C2AA H2AB 109.5 . . ?
C3AA C2AA H2AC 109.5 . . ?
O1 C3AA H3AA 109.1 . . ?
O1 C3AA H3AB 109.1 . . ?
C2AA C3AA O1 112.7(12) . . ?
C2AA C3AA H3AA 109.1 . . ?
C2AA C3AA H3AB 109.1 . . ?
H3AA C3AA H3AB 107.8 . . ?
O1 C0AA H0AA 105.6 . . ?
O1 C0AA H0AB 105.6 . . ?
H0AA C0AA H0AB 106.1 . . ?
C1AA C0AA O1 126.8(14) . . ?
C1AA C0AA H0AA 105.6 . . ?
C1AA C0AA H0AB 105.6 . . ?
C0AA C1AA H1AA 109.5 . . ?
C0AA C1AA H1AB 109.5 . . ?
C0AA C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 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
Fe1 N4 1.988(3) . ?
Fe1 N5 2.000(3) . ?
Fe1 N3 1.992(3) . ?
K2 P1 3.2011(15) . ?
K2 O3 2.714(3) . ?
K2 O4 2.814(3) . ?
K2 C00K 3.357(4) . ?
K2 C00O 3.337(4) . ?
K2 C00P 3.299(4) . ?
K2 C00Q 3.331(4) . ?
K2 C00S 3.320(4) . ?
K2 C00X 3.329(4) . ?
K1 P1 3.1999(16) . ?
K1 O2 2.809(3) . ?
K1 C00L 3.369(4) . ?
K1 O1 2.709(4) . ?
K1 C00Z 3.444(4) . ?
K1 C013 3.362(4) . ?
K1 C016 3.321(4) . ?
K1 C017 3.238(5) . ?
K1 C019 3.246(5) . ?
Si00 N3 1.708(3) . ?
Si00 C00U 1.871(4) . ?
Si00 C014 1.877(4) . ?
Si00 C015 1.876(4) . ?
Si1 N4 1.714(3) . ?
Si1 C01G 1.888(4) . ?
Si1 C01K 1.866(4) . ?
Si1 C01L 1.868(4) . ?
Si2 N3 1.712(3) . ?
Si2 C018 1.871(4) . ?
Si2 C01A 1.874(4) . ?
Si2 C01M 1.864(5) . ?
Si3 N5 1.701(3) . ?
Si3 C00T 1.870(4) . ?
Si3 C01B 1.881(5) . ?
Si3 C01D 1.880(4) . ?
Si4 N5 1.714(3) . ?
Si4 C010 1.890(5) . ?
Si4 C012 1.856(4) . ?
Si4 C01J 1.884(4) . ?
P1 C1 1.711(4) . ?
Si5 N4 1.708(3) . ?
Si5 C00Y 1.879(4) . ?
Si5 C011 1.880(4) . ?
Si5 C01C 1.864(4) . ?
O3 C01N 1.423(5) . ?
O3 C01T 1.430(5) . ?
O4 C01P 1.411(5) . ?
O4 C01V 1.431(5) . ?
N2 C1 1.404(4) . ?
N2 C00L 1.422(5) . ?
N2 C3 1.453(5) . ?
N1 C1 1.402(5) . ?
N1 C00P 1.441(5) . ?
N1 C2 1.455(5) . ?
O2 C01I 1.439(6) . ?
O2 C023 1.442(6) . ?
C00K C00O 1.412(5) . ?
C00K C00P 1.406(5) . ?
C00K C00V 1.514(6) . ?
C00L C00Z 1.402(6) . ?
C00L C016 1.393(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.520(5) . ?
O1 C022 1.419(6) . ?
O1 C3AA 1.486(14) . ?
O1 C0AA 1.529(12) . ?
C00O H00O 0.9500 . ?
C00O C00Q 1.383(6) . ?
C00P C00S 1.389(5) . ?
C00Q H00Q 0.9500 . ?
C00Q C00X 1.374(6) . ?
C00R H00R 1.0000 . ?
C00R C00S 1.518(6) . ?
C00R C01E 1.537(6) . ?
C00R C01O 1.528(6) . ?
C00S C00X 1.412(5) . ?
C00T H00A 0.9800 . ?
C00T H00B 0.9800 . ?
C00T H00C 0.9800 . ?
C00U H00D 0.9800 . ?
C00U H00E 0.9800 . ?
C00U H00F 0.9800 . ?
C00V H00V 1.0000 . ?
C00V C01F 1.530(6) . ?
C00V C020 1.519(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C00X H00X 0.9500 . ?
C00Y H00G 0.9800 . ?
C00Y H00H 0.9800 . ?
C00Y H00I 0.9800 . ?
C00Z C013 1.401(6) . ?
C00Z C01Q 1.516(6) . ?
C010 H5 0.9800 . ?
C010 H 0.9800 . ?
C010 HA 0.9800 . ?
C011 H6 0.9800 . ?
C011 HB 0.9800 . ?
C011 HC 0.9800 . ?
C012 H7 0.9800 . ?
C012 HD 0.9800 . ?
C012 HE 0.9800 . ?
C013 H013 0.9500 . ?
C013 C019 1.366(7) . ?
C014 H8 0.9800 . ?
C014 HF 0.9800 . ?
C014 HG 0.9800 . ?
C015 H9 0.9800 . ?
C015 HH 0.9800 . ?
C015 HI 0.9800 . ?
C016 C017 1.405(6) . ?
C016 C01H 1.520(6) . ?
C017 H017 0.9500 . ?
C017 C019 1.377(6) . ?
C018 H10 0.9800 . ?
C018 HJ 0.9800 . ?
C018 HK 0.9800 . ?
C019 H019 0.9500 . ?
C01A H11 0.9800 . ?
C01A HL 0.9800 . ?
C01A HM 0.9800 . ?
C01B H12 0.9800 . ?
C01B HN 0.9800 . ?
C01B HO 0.9800 . ?
C01C H13 0.9800 . ?
C01C HP 0.9800 . ?
C01C HQ 0.9800 . ?
C01D H14 0.9800 . ?
C01D HR 0.9800 . ?
C01D HS 0.9800 . ?
C01E H01A 0.9800 . ?
C01E H01B 0.9800 . ?
C01E H01C 0.9800 . ?
C01F H01D 0.9800 . ?
C01F H01E 0.9800 . ?
C01F H01F 0.9800 . ?
C01G H15 0.9800 . ?
C01G HT 0.9800 . ?
C01G HU 0.9800 . ?
C01H H01H 1.0000 . ?
C01H C01X 1.542(6) . ?
C01H C021 1.538(6) . ?
C01I H01G 0.9900 . ?
C01I H01I 0.9900 . ?
C01I C01Z 1.485(7) . ?
C01J H16 0.9800 . ?
C01J HV 0.9800 . ?
C01J HW 0.9800 . ?
C01K H17 0.9800 . ?
C01K HX 0.9800 . ?
C01K HY 0.9800 . ?
C01L H18 0.9800 . ?
C01L HZ 0.9800 . ?
C01L H20 0.9800 . ?
C01M H19 0.9800 . ?
C01M H21 0.9800 . ?
C01M H22 0.9800 . ?
C01N H01J 0.9900 . ?
C01N H01K 0.9900 . ?
C01N C01Y 1.492(7) . ?
C01O H01L 0.9800 . ?
C01O H01M 0.9800 . ?
C01O H01N 0.9800 . ?
C01P H01O 0.9900 . ?
C01P H01P 0.9900 . ?
C01P C01R 1.509(6) . ?
C01Q H01Q 1.0000 . ?
C01Q C01W 1.531(7) . ?
C01Q C026 1.523(7) . ?
C01R H01R 0.9800 . ?
C01R H01S 0.9800 . ?
C01R H01T 0.9800 . ?
C01S H01U 0.9800 . ?
C01S H01V 0.9800 . ?
C01S H01W 0.9800 . ?
C01S C01T 1.501(6) . ?
C01T H01X 0.9900 . ?
C01T H01Y 0.9900 . ?
C01U H01Z 0.9800 . ?
C01U H23 0.9800 . ?
C01U H24 0.9800 . ?
C01U C01V 1.512(6) . ?
C01V H01 0.9900 . ?
C01V H25 0.9900 . ?
C01W H1 0.9800 . ?
C01W H26 0.9800 . ?
C01W H27 0.9800 . ?
C01X H2 0.9800 . ?
C01X H28 0.9800 . ?
C01X H29 0.9800 . ?
C01Y H3 0.9800 . ?
C01Y H30 0.9800 . ?
C01Y H31 0.9800 . ?
C01Z H4 0.9800 . ?
C01Z H32 0.9800 . ?
C01Z H33 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9800 . ?
C021 H02E 0.9800 . ?
C021 H02F 0.9800 . ?
C022 H02G 0.9900 . ?
C022 H02H 0.9900 . ?
C022 C025 1.450(7) . ?
C023 H02I 0.9900 . ?
C023 H02J 0.9900 . ?
C023 C024 1.506(7) . ?
C024 H02K 0.9800 . ?
C024 H02L 0.9800 . ?
C024 H02M 0.9800 . ?
C025 H02N 0.9800 . ?
C025 H02O 0.9800 . ?
C025 H02P 0.9800 . ?
C026 H02Q 0.9800 . ?
C026 H02R 0.9800 . ?
C026 H02S 0.9800 . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9800 . ?
C2AA H2AC 0.9800 . ?
C2AA C3AA 1.45(2) . ?
C3AA H3AA 0.9900 . ?
C3AA H3AB 0.9900 . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C0AA C1AA 1.022(16) . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 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
K2 P1 C1 N2 -177.8(3) . . . . ?
K2 P1 C1 N1 3.4(4) . . . . ?
K2 O3 C01N C01Y 8.8(6) . . . . ?
K2 O3 C01T C01S -0.3(5) . . . . ?
K2 O4 C01P C01R 21.2(5) . . . . ?
K2 O4 C01V C01U -30.7(5) . . . . ?
K2 C00K C00O C00Q 68.1(4) . . . . ?
K2 C00K C00P N1 113.8(3) . . . . ?
K2 C00K C00P C00S -69.4(4) . . . . ?
K2 C00K C00V C01F 138.4(3) . . . . ?
K2 C00K C00V C020 13.1(4) . . . . ?
K2 C00O C00Q C00X 68.4(4) . . . . ?
K2 C00P C00S C00R 111.6(4) . . . . ?
K2 C00P C00S C00X -69.2(3) . . . . ?
K2 C00Q C00X C00S 67.2(4) . . . . ?
K2 C00S C00X C00Q -67.6(4) . . . . ?
K1 P1 C1 N2 4.4(4) . . . . ?
K1 P1 C1 N1 -174.3(3) . . . . ?
K1 O2 C01I C01Z 59.5(4) . . . . ?
K1 O2 C023 C024 -65.6(4) . . . . ?
K1 C00L C00Z C013 -63.6(3) . . . . ?
K1 C00L C00Z C01Q 119.0(4) . . . . ?
K1 C00L C016 C017 65.9(4) . . . . ?
K1 C00L C016 C01H -112.4(4) . . . . ?
K1 O1 C022 C025 -21.0(6) . . . . ?
K1 O1 C3AA C2AA -58.4(14) . . . . ?
K1 O1 C0AA C1AA 6(2) . . . . ?
K1 C00Z C013 C019 -64.6(4) . . . . ?
K1 C00Z C01Q C01W -153.8(3) . . . . ?
K1 C00Z C01Q C026 -29.0(5) . . . . ?
K1 C013 C019 C017 -70.6(4) . . . . ?
K1 C016 C017 C019 70.5(4) . . . . ?
K1 C016 C01H C01X 7.4(4) . . . . ?
K1 C016 C01H C021 133.7(3) . . . . ?
K1 C017 C019 C013 73.6(4) . . . . ?
N2 C00L C00Z K1 -115.5(3) . . . . ?
N2 C00L C00Z C013 -179.1(3) . . . . ?
N2 C00L C00Z C01Q 3.5(6) . . . . ?
N2 C00L C016 K1 112.8(3) . . . . ?
N2 C00L C016 C017 178.7(4) . . . . ?
N2 C00L C016 C01H 0.4(6) . . . . ?
N2 C3 C2 N1 -24.0(4) . . . . ?
N1 C00P C00S K2 -113.2(3) . . . . ?
N1 C00P C00S C00R -1.7(6) . . . . ?
N1 C00P C00S C00X 177.6(3) . . . . ?
C1 N2 C00L K1 -18.4(4) . . . . ?
C1 N2 C00L C00Z 77.0(5) . . . . ?
C1 N2 C00L C016 -106.0(4) . . . . ?
C1 N2 C3 C2 20.8(4) . . . . ?
C1 N1 C00P K2 -18.8(4) . . . . ?
C1 N1 C00P C00K -110.3(4) . . . . ?
C1 N1 C00P C00S 72.8(5) . . . . ?
C1 N1 C2 C3 22.2(4) . . . . ?
C00K C00O C00Q K2 -68.5(4) . . . . ?
C00K C00O C00Q C00X -0.1(6) . . . . ?
C00K C00P C00S K2 70.1(4) . . . . ?
C00K C00P C00S C00R -178.3(4) . . . . ?
C00K C00P C00S C00X 0.9(6) . . . . ?
C00L N2 C1 P1 10.2(5) . . . . ?
C00L N2 C1 N1 -170.8(3) . . . . ?
C00L N2 C3 C2 -175.9(3) . . . . ?
C00L C00Z C013 K1 63.7(3) . . . . ?
C00L C00Z C013 C019 -0.9(6) . . . . ?
C00L C00Z C01Q C01W 114.4(5) . . . . ?
C00L C00Z C01Q C026 -120.8(4) . . . . ?
C00L C016 C017 K1 -69.0(3) . . . . ?
C00L C016 C017 C019 1.5(6) . . . . ?
C00L C016 C01H C01X 100.2(5) . . . . ?
C00L C016 C01H C021 -133.5(4) . . . . ?
C3 N2 C1 P1 173.2(3) . . . . ?
C3 N2 C1 N1 -7.8(4) . . . . ?
C3 N2 C00L K1 179.8(3) . . . . ?
C3 N2 C00L C00Z -84.9(5) . . . . ?
C3 N2 C00L C016 92.2(4) . . . . ?
C00O C00K C00P K2 67.0(3) . . . . ?
C00O C00K C00P N1 -179.2(3) . . . . ?
C00O C00K C00P C00S -2.4(6) . . . . ?
C00O C00K C00V C01F 48.8(5) . . . . ?
C00O C00K C00V C020 -76.5(5) . . . . ?
C00O C00Q C00X K2 -68.6(4) . . . . ?
C00O C00Q C00X C00S -1.4(6) . . . . ?
C00P N1 C1 P1 11.1(6) . . . . ?
C00P N1 C1 N2 -167.9(3) . . . . ?
C00P N1 C2 C3 -179.1(3) . . . . ?
C00P C00K C00O K2 -66.2(3) . . . . ?
C00P C00K C00O C00Q 1.9(6) . . . . ?
C00P C00K C00V C01F -133.1(4) . . . . ?
C00P C00K C00V C020 101.6(5) . . . . ?
C00P C00S C00X K2 68.6(3) . . . . ?
C00P C00S C00X C00Q 1.0(6) . . . . ?
C00R C00S C00X K2 -112.1(3) . . . . ?
C00R C00S C00X C00Q -179.7(4) . . . . ?
C00T Si3 N5 Fe1 11.2(3) . . . . ?
C00T Si3 N5 Si4 -167.3(2) . . . . ?
C00U Si00 N3 Fe1 -3.6(3) . . . . ?
C00U Si00 N3 Si2 170.3(2) . . . . ?
C00V C00K C00O K2 112.0(3) . . . . ?
C00V C00K C00O C00Q -179.9(4) . . . . ?
C00V C00K C00P K2 -111.1(4) . . . . ?
C00V C00K C00P N1 2.7(5) . . . . ?
C00V C00K C00P C00S 179.5(4) . . . . ?
C2 N1 C1 P1 169.0(3) . . . . ?
C2 N1 C1 N2 -9.9(4) . . . . ?
C2 N1 C00P K2 -175.4(3) . . . . ?
C2 N1 C00P C00K 93.1(4) . . . . ?
C2 N1 C00P C00S -83.8(5) . . . . ?
C00Y Si5 N4 Fe1 110.1(2) . . . . ?
C00Y Si5 N4 Si1 -75.3(3) . . . . ?
C00Z C00L C016 K1 -70.2(4) . . . . ?
C00Z C00L C016 C017 -4.3(6) . . . . ?
C00Z C00L C016 C01H 177.4(4) . . . . ?
C00Z C013 C019 K1 68.8(4) . . . . ?
C00Z C013 C019 C017 -1.8(7) . . . . ?
C010 Si4 N5 Fe1 -110.0(2) . . . . ?
C010 Si4 N5 Si3 68.6(3) . . . . ?
C011 Si5 N4 Fe1 -129.3(2) . . . . ?
C011 Si5 N4 Si1 45.4(3) . . . . ?
C012 Si4 N5 Fe1 10.5(3) . . . . ?
C012 Si4 N5 Si3 -171.0(2) . . . . ?
C013 C00Z C01Q C01W -62.9(6) . . . . ?
C013 C00Z C01Q C026 61.9(5) . . . . ?
C014 Si00 N3 Fe1 -124.5(2) . . . . ?
C014 Si00 N3 Si2 49.4(3) . . . . ?
C015 Si00 N3 Fe1 115.9(2) . . . . ?
C015 Si00 N3 Si2 -70.2(3) . . . . ?
C016 C00L C00Z K1 67.5(3) . . . . ?
C016 C00L C00Z C013 4.0(6) . . . . ?
C016 C00L C00Z C01Q -173.4(4) . . . . ?
C016 C017 C019 K1 -72.1(4) . . . . ?
C016 C017 C019 C013 1.5(7) . . . . ?
C017 C016 C01H C01X -78.1(5) . . . . ?
C017 C016 C01H C021 48.2(6) . . . . ?
C018 Si2 N3 Fe1 -151.3(2) . . . . ?
C018 Si2 N3 Si00 34.7(3) . . . . ?
C01A Si2 N3 Fe1 -33.4(3) . . . . ?
C01A Si2 N3 Si00 152.6(2) . . . . ?
C01B Si3 N5 Fe1 133.2(2) . . . . ?
C01B Si3 N5 Si4 -45.4(3) . . . . ?
C01C Si5 N4 Fe1 -8.2(3) . . . . ?
C01C Si5 N4 Si1 166.4(2) . . . . ?
C01D Si3 N5 Fe1 -108.2(2) . . . . ?
C01D Si3 N5 Si4 73.3(3) . . . . ?
C01E C00R C00S K2 -165.3(3) . . . . ?
C01E C00R C00S C00P 104.4(4) . . . . ?
C01E C00R C00S C00X -74.8(5) . . . . ?
C01G Si1 N4 Fe1 -147.4(2) . . . . ?
C01G Si1 N4 Si5 37.8(3) . . . . ?
C01H C016 C017 K1 109.4(4) . . . . ?
C01H C016 C017 C019 179.8(4) . . . . ?
C01I O2 C023 C024 170.2(4) . . . . ?
C01J Si4 N5 Fe1 130.4(2) . . . . ?
C01J Si4 N5 Si3 -51.0(3) . . . . ?
C01K Si1 N4 Fe1 91.4(2) . . . . ?
C01K Si1 N4 Si5 -83.3(3) . . . . ?
C01L Si1 N4 Fe1 -29.3(3) . . . . ?
C01L Si1 N4 Si5 156.0(2) . . . . ?
C01M Si2 N3 Fe1 86.9(3) . . . . ?
C01M Si2 N3 Si00 -87.1(3) . . . . ?
C01N O3 C01T C01S -174.8(4) . . . . ?
C01O C00R C00S K2 -40.2(4) . . . . ?
C01O C00R C00S C00P -130.5(4) . . . . ?
C01O C00R C00S C00X 50.2(5) . . . . ?
C01P O4 C01V C01U 168.7(4) . . . . ?
C01Q C00Z C013 K1 -118.8(4) . . . . ?
C01Q C00Z C013 C019 176.5(4) . . . . ?
C01T O3 C01N C01Y -177.6(4) . . . . ?
C01V O4 C01P C01R -177.7(4) . . . . ?
C022 O1 C3AA C2AA 125.3(12) . . . . ?
C022 O1 C0AA C1AA 155.9(18) . . . . ?
C023 O2 C01I C01Z -175.0(4) . . . . ?
C3AA O1 C022 C025 154.7(8) . . . . ?
C0AA O1 C022 C025 -171.4(6) . . . . ?
