#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:10:25 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292936 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/10/1571008.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_1571008
loop_
_publ_author_name
'Juda, Cristin E.'
'Handford, Rex C.'
'Bartholomew, Amymarie K.'
'Powers, Tamara M.'
'Gu, Nina X.'
'Meyer, Elisabeth'
'Roth, Nikolaj'
'Chen, Yu-Sheng'
'Zheng, Shao-Liang'
'Betley, Theodore A.'
_publ_section_title
;
 Cluster dynamics of heterometallic trinuclear clusters during ligand
 substitution, redox chemistry, and group transfer processes.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              8242
_journal_page_last               8248
_journal_paper_doi               10.1039/d3sc03606e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C55 H74 F5.93 Fe2 N8 Si3 Zn'
_chemical_formula_weight         1221.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-03-27 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                76.0580(10)
_cell_angle_beta                 73.4370(10)
_cell_angle_gamma                79.1420(10)
_cell_formula_units_Z            2
_cell_length_a                   12.3372(6)
_cell_length_b                   14.5673(7)
_cell_length_c                   19.6915(10)
_cell_measurement_reflns_used    8234
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.9845
_cell_measurement_theta_min      2.202
_cell_volume                     3264.8(3)
_computing_cell_refinement       'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_collection       'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36471
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.065
_diffrn_reflns_theta_max         25.065
_diffrn_reflns_theta_min         1.452
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1275
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         11581
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0325
_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)+(0.0318P)²+0.6176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0764
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9245
_reflns_number_total             11581
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03606e2.cif
_cod_data_source_block           cj1537_070815_a_sq
_cod_depositor_comments
'Adding full bibliography for 1571003--1571015.cif.'
_cod_database_code               1571008
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.684
_shelx_estimated_absorpt_t_max   0.824
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Zn01 Zn 0.82189(2) 0.69351(2) 0.59767(2) 0.01682(7) Uani 1 1 d . . . . .
Fe02 Fe 0.72632(3) 0.55439(2) 0.71160(2) 0.01390(8) Uani 1 1 d . . . . .
Fe03 Fe 0.85269(3) 0.62519(2) 0.75883(2) 0.01554(8) Uani 1 1 d . . . . .
Si04 Si 0.47373(5) 0.48783(5) 0.77210(3) 0.01757(15) Uani 1 1 d . . . . .
Si05 Si 0.83187(6) 0.74283(5) 0.88185(3) 0.01998(15) Uani 1 1 d . . . . .
Si06 Si 0.65622(6) 0.81119(5) 0.49428(3) 0.02356(16) Uani 1 1 d . . . . .
F5 F 0.63140(14) 1.08487(10) 0.66511(8) 0.0447(4) Uani 1 1 d . . . . .
F6 F 0.77510(13) 1.02386(10) 0.70882(9) 0.0452(4) Uani 1 1 d . . . . .
F4 F 0.61719(15) 1.07569(11) 0.77750(9) 0.0490(5) Uani 1 1 d . . . . .
F2 F 0.2798(9) 0.8975(4) 0.8251(6) 0.0372(12) Uani 0.772(11) 1 d . . P A 1
F1 F 0.3100(3) 0.7627(3) 0.7980(3) 0.0501(10) Uani 0.772(11) 1 d . . P A 1
F3 F 0.3420(3) 0.7800(3) 0.8956(2) 0.0496(13) Uani 0.772(11) 1 d . . P A 1
F1A F 0.307(8) 0.752(8) 0.830(7) 0.0501(10) Uani 0.051(11) 1 d . . P A 2
F2A F 0.308(4) 0.919(3) 0.847(3) 0.0372(12) Uani 0.051(11) 1 d . . P A 2
F3A F 0.374(5) 0.792(6) 0.917(3) 0.0496(13) Uani 0.051(11) 1 d . . P A 2
F0AA F 0.3202(17) 0.7494(17) 0.8397(13) 0.0501(10) Uani 0.179(14) 1 d . . P A 3
F1AA F 0.3579(16) 0.8197(15) 0.9110(10) 0.0496(13) Uani 0.179(14) 1 d . . P A 3
F2AA F 0.285(4) 0.918(2) 0.822(3) 0.0372(12) Uani 0.179(14) 1 d . . P A 3
N00B N 0.83114(15) 0.54560(12) 0.61245(9) 0.0148(4) Uani 1 1 d . . . . .
N00C N 0.73979(15) 0.68902(13) 0.70653(9) 0.0164(4) Uani 1 1 d . . . . .
N00D N 0.83418(15) 0.48941(13) 0.77428(9) 0.0159(4) Uani 1 1 d . . . . .
N00E N 0.95762(16) 0.77065(13) 0.55086(10) 0.0200(4) Uani 1 1 d . . . . .
N00F N 0.72928(16) 0.70513(13) 0.52930(10) 0.0195(4) Uani 1 1 d . . . . .
N00G N 0.60613(15) 0.49404(13) 0.78461(9) 0.0169(4) Uani 1 1 d . . . . .
N00H N 1.00735(15) 0.61410(13) 0.70119(9) 0.0181(4) Uani 1 1 d . . . . .
N00I N 0.89875(16) 0.71783(13) 0.79564(10) 0.0187(4) Uani 1 1 d . . . . .
C00L C 0.76678(18) 0.53249(16) 0.56562(11) 0.0164(5) Uani 1 1 d . . . . .
C00M C 0.75280(19) 0.44163(16) 0.56019(11) 0.0183(5) Uani 1 1 d . . . . .
H00M H 0.7860 0.3874 0.5887 0.022 Uiso 1 1 calc R U . . .
C00N C 0.92898(18) 0.41443(16) 0.74919(12) 0.0173(5) Uani 1 1 d . . . . .
H00N H 0.9215 0.3553 0.7877 0.021 Uiso 1 1 calc R U . . .
C00O C 0.64265(19) 0.46262(16) 0.84873(12) 0.0170(5) Uani 1 1 d . . . . .
C00P C 0.71573(18) 0.61520(16) 0.52422(11) 0.0170(5) Uani 1 1 d . . . . .
C00Q C 0.9997(2) 0.74694(17) 0.75170(12) 0.0210(5) Uani 1 1 d . . . . .
C00R C 0.5479(2) 0.75682(16) 0.76618(12) 0.0209(5) Uani 1 1 d . . . . .
H00R H 0.5210 0.6969 0.7756 0.025 Uiso 1 1 calc R U . . .
C00S C 0.91809(19) 0.39061(15) 0.68022(11) 0.0176(5) Uani 1 1 d . . . . .
H00A H 0.8414 0.3718 0.6891 0.021 Uiso 1 1 calc R U . . .
H00B H 0.9750 0.3352 0.6688 0.021 Uiso 1 1 calc R U . . .
C00T C 0.93558(18) 0.47360(15) 0.61433(11) 0.0166(5) Uani 1 1 d . . . . .
H00T H 0.9503 0.4444 0.5710 0.020 Uiso 1 1 calc R U . . .
C00U C 0.66245(19) 0.76553(16) 0.73036(11) 0.0173(5) Uani 1 1 d . . . . .
C00V C 1.07122(19) 0.52855(16) 0.67545(12) 0.0179(5) Uani 1 1 d . . . . .
H00V H 1.1543 0.5343 0.6639 0.021 Uiso 1 1 calc R U . . .
C00W C 0.80255(19) 0.42292(16) 0.90533(12) 0.0193(5) Uani 1 1 d . . . . .
H00W H 0.8820 0.4185 0.9009 0.023 Uiso 1 1 calc R U . . .
C00X C 0.6221(2) 0.93247(16) 0.74032(12) 0.0216(5) Uani 1 1 d . . . . .
C00Y C 0.69223(19) 0.42778(17) 0.51474(12) 0.0224(5) Uani 1 1 d . . . . .
H00Y H 0.6848 0.3653 0.5116 0.027 Uiso 1 1 calc R U . . .
C00Z C 0.64289(19) 0.50715(17) 0.47416(12) 0.0230(6) Uani 1 1 d . . . . .
H00Z H 0.6009 0.4994 0.4427 0.028 Uiso 1 1 calc R U . . .
C010 C 1.06461(19) 0.68449(17) 0.70347(12) 0.0207(5) Uani 1 1 d . . . . .
C011 C 0.76032(19) 0.45810(15) 0.84435(11) 0.0166(5) Uani 1 1 d . . . . .
C012 C 0.65436(19) 0.59789(17) 0.47910(12) 0.0214(5) Uani 1 1 d . . . . .
H012 H 0.6192 0.6510 0.4508 0.026 Uiso 1 1 calc R U . . .
C013 C 0.5711(2) 0.43490(17) 0.91780(12) 0.0234(6) Uani 1 1 d . . . . .
H013 H 0.4915 0.4391 0.9231 0.028 Uiso 1 1 calc R U . . .
C014 C 0.4734(2) 0.83424(17) 0.78798(13) 0.0248(6) Uani 1 1 d . . . . .
C015 C 1.04523(18) 0.51465(16) 0.60702(12) 0.0188(5) Uani 1 1 d . . . . .
H01A H 1.0433 0.5774 0.5736 0.023 Uiso 1 1 calc R U . . .
H01B H 1.1103 0.4724 0.5833 0.023 Uiso 1 1 calc R U . . .
C016 C 0.4724(2) 0.56579(17) 0.68124(12) 0.0228(5) Uani 1 1 d . . . . .
H01C H 0.4846 0.6303 0.6812 0.034 Uiso 1 1 calc R U . . .
H01D H 0.3985 0.5681 0.6711 0.034 Uiso 1 1 calc R U . . .
H01E H 0.5333 0.5396 0.6440 0.034 Uiso 1 1 calc R U . . .
C017 C 0.6975(2) 0.85531(16) 0.71886(12) 0.0207(5) Uani 1 1 d . . . . .
H017 H 0.7749 0.8635 0.6958 0.025 Uiso 1 1 calc R U . . .
C018 C 1.04690(18) 0.44228(16) 0.73712(12) 0.0193(5) Uani 1 1 d . . . . .
H01F H 1.1051 0.3875 0.7260 0.023 Uiso 1 1 calc R U . . .
H01G H 1.0532 0.4572 0.7822 0.023 Uiso 1 1 calc R U . . .
C019 C 0.5091(2) 0.92316(17) 0.77478(12) 0.0251(6) Uani 1 1 d . . . . .
H019 H 0.4572 0.9762 0.7891 0.030 Uiso 1 1 calc R U . . .
C01A C 0.9352(2) 0.69615(17) 0.94186(12) 0.0236(6) Uani 1 1 d . . . . .
C01B C 0.7139(2) 0.86110(17) 0.39385(12) 0.0254(6) Uani 1 1 d . . . . .
C01C C 1.0209(2) 0.75817(17) 0.48490(13) 0.0283(6) Uani 1 1 d . . . . .
H01H H 1.0037 0.7119 0.4642 0.034 Uiso 1 1 calc R U . . .
C01D C 0.4536(2) 0.36252(17) 0.77091(13) 0.0237(6) Uani 1 1 d . . . . .
C01E C 0.7302(2) 0.39431(17) 0.97235(12) 0.0247(6) Uani 1 1 d . . . . .
H01I H 0.7595 0.3700 1.0138 0.030 Uiso 1 1 calc R U . . .
C01F C 1.1749(2) 0.70339(18) 0.66233(13) 0.0278(6) Uani 1 1 d . . . . .
H01J H 1.2213 0.6600 0.6334 0.033 Uiso 1 1 calc R U . . .
C01G C 0.3505(2) 0.53525(18) 0.84123(13) 0.0260(6) Uani 1 1 d . . . . .
H01K H 0.3279 0.4834 0.8824 0.039 Uiso 1 1 calc R U . . .
H01L H 0.2861 0.5619 0.8196 0.039 Uiso 1 1 calc R U . . .
H01M H 0.3731 0.5853 0.8579 0.039 Uiso 1 1 calc R U . . .
C01H C 0.9833(2) 0.83705(17) 0.57806(13) 0.0273(6) Uani 1 1 d . . . . .
H01N H 0.9402 0.8466 0.6247 0.033 Uiso 1 1 calc R U . . .
C01I C 1.0427(2) 0.83033(18) 0.74948(13) 0.0311(6) Uani 1 1 d . . . . .
H01O H 0.9980 0.8751 0.7776 0.037 Uiso 1 1 calc R U . . .
C01J C 0.6614(2) 1.02797(18) 0.72345(14) 0.0310(6) Uani 1 1 d . . . . .
C01K C 0.6140(2) 0.40170(18) 0.97805(12) 0.0261(6) Uani 1 1 d . . . . .
H01P H 0.5634 0.3836 1.0240 0.031 Uiso 1 1 calc R U . . .
C01L C 1.1095(2) 0.80950(19) 0.44615(15) 0.0367(7) Uani 1 1 d . . . . .
H01Q H 1.1531 0.7979 0.4001 0.044 Uiso 1 1 calc R U . . .
C01M C 0.7044(2) 0.67746(18) 0.91614(13) 0.0273(6) Uani 1 1 d . . . . .
H01R H 0.6597 0.6934 0.8800 0.041 Uiso 1 1 calc R U . . .
H01S H 0.6574 0.6960 0.9612 0.041 Uiso 1 1 calc R U . . .
H01T H 0.7293 0.6086 0.9252 0.041 Uiso 1 1 calc R U . . .
C01N C 1.0103(2) 0.60545(18) 0.92127(14) 0.0340(6) Uani 1 1 d . . . . .
H01U H 0.9619 0.5582 0.9233 0.051 Uiso 1 1 calc R U . . .
H01V H 1.0583 0.5793 0.9552 0.051 Uiso 1 1 calc R U . . .
H01W H 1.0588 0.6209 0.8721 0.051 Uiso 1 1 calc R U . . .
C01O C 0.3537(2) 0.8209(2) 0.82881(18) 0.0426(8) Uani 1 1 d . . . . .
C01P C 0.4647(2) 0.29307(18) 0.84160(14) 0.0354(7) Uani 1 1 d . . . . .
H01X H 0.5409 0.2909 0.8484 0.053 Uiso 1 1 calc R U . . .
H01Y H 0.4532 0.2292 0.8393 0.053 Uiso 1 1 calc R U . . .
H H 0.4070 0.3148 0.8823 0.053 Uiso 1 1 calc R U . . .
C01Q C 1.1339(2) 0.87778(19) 0.47508(16) 0.0397(7) Uani 1 1 d . . . . .
H01Z H 1.1946 0.9142 0.4493 0.048 Uiso 1 1 calc R U . . .
C01R C 0.3338(2) 0.3642(2) 0.76125(15) 0.0356(7) Uani 1 1 d . . . . .
H01 H 0.2764 0.3889 0.8008 0.053 Uiso 1 1 calc R U . . .
HA H 0.3218 0.2994 0.7619 0.053 Uiso 1 1 calc R U . . .
HB H 0.3269 0.4055 0.7150 0.053 Uiso 1 1 calc R U . . .
C01S C 0.7780(2) 0.87126(18) 0.88470(14) 0.0346(7) Uani 1 1 d . . . . .
H0AA H 0.8393 0.9103 0.8584 0.052 Uiso 1 1 calc R U . . .
HC H 0.7526 0.8792 0.9351 0.052 Uiso 1 1 calc R U . . .
HD H 0.7138 0.8915 0.8621 0.052 Uiso 1 1 calc R U . . .
C01T C 1.1494(2) 0.8478(2) 0.70679(15) 0.0419(7) Uani 1 1 d . . . . .
H1AA H 1.1782 0.9040 0.7065 0.050 Uiso 1 1 calc R U . . .
C01U C 1.0131(2) 0.76983(19) 0.93661(15) 0.0359(7) Uani 1 1 d . . . . .
H2AA H 1.0611 0.7837 0.8872 0.054 Uiso 1 1 calc R U . . .
HE H 1.0616 0.7441 0.9703 0.054 Uiso 1 1 calc R U . . .
HF H 0.9663 0.8286 0.9490 0.054 Uiso 1 1 calc R U . . .
C01V C 1.2157(2) 0.7839(2) 0.66389(15) 0.0398(7) Uani 1 1 d . . . . .
H3AA H 1.2898 0.7963 0.6355 0.048 Uiso 1 1 calc R U . . .
C01W C 0.8655(2) 0.6722(2) 1.02120(13) 0.0368(7) Uani 1 1 d . . . . .
H4AA H 0.8149 0.7291 1.0343 0.055 Uiso 1 1 calc R U . . .
HG H 0.9176 0.6508 1.0529 0.055 Uiso 1 1 calc R U . . .
HH H 0.8198 0.6214 1.0267 0.055 Uiso 1 1 calc R U . . .
C01X C 1.0695(2) 0.89241(19) 0.54154(15) 0.0361(7) Uani 1 1 d . . . . .
H5AA H 1.0838 0.9400 0.5623 0.043 Uiso 1 1 calc R U . . .
C01Y C 0.5425(2) 0.32533(18) 0.70781(14) 0.0351(7) Uani 1 1 d . . . . .
H6AA H 0.5345 0.3676 0.6621 0.053 Uiso 1 1 calc R U . . .
HI H 0.5303 0.2608 0.7077 0.053 Uiso 1 1 calc R U . . .
HJ H 0.6192 0.3239 0.7134 0.053 Uiso 1 1 calc R U . . .
C01Z C 0.5002(2) 0.8038(2) 0.51131(15) 0.0432(8) Uani 1 1 d . . . . .
H7AA H 0.4863 0.7860 0.4699 0.065 Uiso 1 1 calc R U . . .
HK H 0.4565 0.8660 0.5180 0.065 Uiso 1 1 calc R U . . .
HL H 0.4762 0.7557 0.5549 0.065 Uiso 1 1 calc R U . . .
C020 C 0.8387(2) 0.8780(2) 0.37850(17) 0.0511(9) Uani 1 1 d . . . . .
H02A H 0.8436 0.9224 0.4075 0.077 Uiso 1 1 calc R U . . .
H02B H 0.8666 0.9051 0.3271 0.077 Uiso 1 1 calc R U . . .
H02C H 0.8853 0.8173 0.3912 0.077 Uiso 1 1 calc R U . . .
C021 C 0.6442(2) 0.9576(2) 0.37198(15) 0.0447(8) Uani 1 1 d . . . . .
H02D H 0.5639 0.9489 0.3817 0.067 Uiso 1 1 calc R U . . .
H02E H 0.6734 0.9828 0.3203 0.067 Uiso 1 1 calc R U . . .
H02F H 0.6507 1.0025 0.4000 0.067 Uiso 1 1 calc R U . . .
C022 C 0.6704(3) 0.90155(19) 0.54384(15) 0.0476(8) Uani 1 1 d . . . . .
H02G H 0.6282 0.8858 0.5946 0.071 Uiso 1 1 calc R U . . .
H02H H 0.6393 0.9651 0.5217 0.071 Uiso 1 1 calc R U . . .
H02I H 0.7510 0.9010 0.5411 0.071 Uiso 1 1 calc R U . . .
C023 C 0.7110(3) 0.7948(2) 0.34537(15) 0.0643(11) Uani 1 1 d . . . . .
H02J H 0.7563 0.7334 0.3583 0.096 Uiso 1 1 calc R U . . .
H02K H 0.7429 0.8236 0.2948 0.096 Uiso 1 1 calc R U . . .
H02L H 0.6320 0.7849 0.3519 0.096 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
N00F Zn01 N00E 110.51(8) . . ?
N00F Zn01 N00C 118.65(7) . . ?
N00E Zn01 N00C 119.22(7) . . ?
N00F Zn01 N00B 87.86(7) . . ?
N00E Zn01 N00B 125.30(7) . . ?
N00C Zn01 N00B 90.96(7) . . ?
N00F Zn01 Fe02 102.15(6) . . ?
N00E Zn01 Fe02 146.36(5) . . ?
N00C Zn01 Fe02 45.16(5) . . ?
N00B Zn01 Fe02 46.64(5) . . ?
N00G Fe02 N00C 119.61(8) . . ?
N00G Fe02 N00D 88.36(7) . . ?
N00C Fe02 N00D 99.65(7) . . ?
N00G Fe02 N00B 141.70(7) . . ?
N00C Fe02 N00B 95.96(7) . . ?
N00D Fe02 N00B 99.95(7) . . ?
N00G Fe02 Fe03 114.83(5) . . ?
N00C Fe02 Fe03 49.46(5) . . ?
N00D Fe02 Fe03 50.41(5) . . ?
N00B Fe02 Fe03 98.58(5) . . ?
N00G Fe02 Zn01 156.49(6) . . ?
N00C Fe02 Zn01 48.43(5) . . ?
N00D Fe02 Zn01 112.40(5) . . ?
N00B Fe02 Zn01 48.45(5) . . ?
Fe03 Fe02 Zn01 74.327(13) . . ?
N00I Fe03 N00H 84.94(8) . . ?
N00I Fe03 N00C 108.36(8) . . ?
N00H Fe03 N00C 115.28(8) . . ?
N00I Fe03 N00D 144.92(8) . . ?
N00H Fe03 N00D 96.00(8) . . ?
N00C Fe03 N00D 102.88(7) . . ?
N00I Fe03 Fe02 157.22(6) . . ?
N00H Fe03 Fe02 111.47(6) . . ?
N00C Fe03 Fe02 50.98(5) . . ?
N00D Fe03 Fe02 52.12(5) . . ?
N00G Si04 C01G 113.47(10) . . ?
N00G Si04 C016 104.56(10) . . ?
C01G Si04 C016 108.37(11) . . ?
N00G Si04 C01D 112.82(10) . . ?
C01G Si04 C01D 108.27(11) . . ?
C016 Si04 C01D 109.16(11) . . ?
N00I Si05 C01M 105.71(10) . . ?
N00I Si05 C01S 115.67(11) . . ?
C01M Si05 C01S 106.54(12) . . ?
N00I Si05 C01A 108.56(10) . . ?
C01M Si05 C01A 110.62(11) . . ?
C01S Si05 C01A 109.64(11) . . ?
N00F Si06 C022 105.93(11) . . ?
N00F Si06 C01Z 112.29(11) . . ?
C022 Si06 C01Z 107.66(14) . . ?
N00F Si06 C01B 115.86(10) . . ?
C022 Si06 C01B 106.30(12) . . ?
C01Z Si06 C01B 108.31(12) . . ?
C00L N00B C00T 113.44(16) . . ?
C00L N00B Fe02 109.81(13) . . ?
C00T N00B Fe02 113.78(13) . . ?
C00L N00B Zn01 104.23(13) . . ?
C00T N00B Zn01 126.93(13) . . ?
Fe02 N00B Zn01 84.91(7) . . ?
C00U N00C Fe03 119.73(14) . . ?
C00U N00C Fe02 133.47(15) . . ?
Fe03 N00C Fe02 79.57(7) . . ?
C00U N00C Zn01 121.96(14) . . ?
Fe03 N00C Zn01 105.48(8) . . ?
Fe02 N00C Zn01 86.41(7) . . ?
C011 N00D C00N 114.06(17) . . ?
C011 N00D Fe03 111.20(13) . . ?
C00N N00D Fe03 123.67(14) . . ?
C011 N00D Fe02 104.35(13) . . ?
C00N N00D Fe02 119.83(13) . . ?
Fe03 N00D Fe02 77.47(6) . . ?
C01H N00E C01C 117.0(2) . . ?
C01H N00E Zn01 125.49(16) . . ?
C01C N00E Zn01 117.31(16) . . ?
C00P N00F Si06 125.61(15) . . ?
C00P N00F Zn01 109.37(14) . . ?
Si06 N00F Zn01 124.09(10) . . ?
C00O N00G Si04 127.57(15) . . ?
C00O N00G Fe02 107.82(14) . . ?
Si04 N00G Fe02 124.50(10) . . ?
C010 N00H C00V 119.67(18) . . ?
C010 N00H Fe03 112.20(15) . . ?
C00V N00H Fe03 125.66(14) . . ?
C00Q N00I Si05 126.04(15) . . ?
C00Q N00I Fe03 110.59(14) . . ?
Si05 N00I Fe03 122.43(10) . . ?
C00M C00L C00P 119.7(2) . . ?
C00M C00L N00B 121.7(2) . . ?
C00P C00L N00B 118.51(19) . . ?
C00Y C00M C00L 122.5(2) . . ?
C00Y C00M H00M 118.8 . . ?
C00L C00M H00M 118.8 . . ?
N00D C00N C018 113.08(18) . . ?
N00D C00N C00S 110.66(17) . . ?
C018 C00N C00S 109.76(18) . . ?
N00D C00N H00N 107.7 . . ?
C018 C00N H00N 107.7 . . ?
C00S C00N H00N 107.7 . . ?
N00G C00O C013 124.9(2) . . ?
N00G C00O C011 118.29(19) . . ?
C013 C00O C011 116.8(2) . . ?
N00F C00P C012 124.0(2) . . ?
N00F C00P C00L 120.02(19) . . ?
C012 C00P C00L 115.9(2) . . ?
N00I C00Q C01I 126.2(2) . . ?
N00I C00Q C010 115.2(2) . . ?
C01I C00Q C010 118.6(2) . . ?
C014 C00R C00U 121.0(2) . . ?
C014 C00R H00R 119.5 . . ?
C00U C00R H00R 119.5 . . ?
C00N C00S C00T 113.76(18) . . ?
C00N C00S H00A 108.8 . . ?
C00T C00S H00A 108.8 . . ?
C00N C00S H00B 108.8 . . ?
C00T C00S H00B 108.8 . . ?
H00A C00S H00B 107.7 . . ?
N00B C00T C015 115.41(18) . . ?
N00B C00T C00S 113.47(17) . . ?
C015 C00T C00S 109.64(18) . . ?
N00B C00T H00T 105.8 . . ?
C015 C00T H00T 105.8 . . ?
C00S C00T H00T 105.8 . . ?
C017 C00U C00R 116.9(2) . . ?
C017 C00U N00C 120.6(2) . . ?
C00R C00U N00C 122.5(2) . . ?
N00H C00V C018 108.32(17) . . ?
N00H C00V C015 113.63(18) . . ?
C018 C00V C015 111.07(18) . . ?
N00H C00V H00V 107.9 . . ?
C018 C00V H00V 107.9 . . ?
C015 C00V H00V 107.9 . . ?
C01E C00W C011 120.8(2) . . ?
C01E C00W H00W 119.6 . . ?
C011 C00W H00W 119.6 . . ?
C019 C00X C017 120.8(2) . . ?
C019 C00X C01J 119.2(2) . . ?
C017 C00X C01J 119.9(2) . . ?
C00Z C00Y C00M 118.4(2) . . ?
C00Z C00Y H00Y 120.8 . . ?
C00M C00Y H00Y 120.8 . . ?
C00Y C00Z C012 120.3(2) . . ?
C00Y C00Z H00Z 119.8 . . ?
C012 C00Z H00Z 119.8 . . ?
N00H C010 C01F 127.2(2) . . ?
N00H C010 C00Q 114.0(2) . . ?
C01F C010 C00Q 118.8(2) . . ?
C00W C011 C00O 121.0(2) . . ?
C00W C011 N00D 121.6(2) . . ?
C00O C011 N00D 117.48(19) . . ?
C00Z C012 C00P 123.2(2) . . ?
C00Z C012 H012 118.4 . . ?
C00P C012 H012 118.4 . . ?
C01K C013 C00O 121.6(2) . . ?
C01K C013 H013 119.2 . . ?
C00O C013 H013 119.2 . . ?
C00R C014 C019 121.3(2) . . ?
C00R C014 C01O 119.3(2) . . ?
C019 C014 C01O 119.3(2) . . ?
C00T C015 C00V 118.93(18) . . ?
C00T C015 H01A 107.6 . . ?
C00V C015 H01A 107.6 . . ?
C00T C015 H01B 107.6 . . ?
C00V C015 H01B 107.6 . . ?
H01A C015 H01B 107.0 . . ?
Si04 C016 H01C 109.5 . . ?
Si04 C016 H01D 109.5 . . ?
H01C C016 H01D 109.5 . . ?
Si04 C016 H01E 109.5 . . ?
H01C C016 H01E 109.5 . . ?
H01D C016 H01E 109.5 . . ?
C00X C017 C00U 121.7(2) . . ?
C00X C017 H017 119.2 . . ?
C00U C017 H017 119.2 . . ?
C00N C018 C00V 112.40(18) . . ?
C00N C018 H01F 109.1 . . ?
C00V C018 H01F 109.1 . . ?
C00N C018 H01G 109.1 . . ?
C00V C018 H01G 109.1 . . ?
H01F C018 H01G 107.9 . . ?
C00X C019 C014 118.3(2) . . ?
C00X C019 H019 120.9 . . ?
C014 C019 H019 120.9 . . ?
C01N C01A C01U 108.4(2) . . ?
C01N C01A C01W 108.9(2) . . ?
C01U C01A C01W 108.0(2) . . ?
C01N C01A Si05 110.45(16) . . ?
C01U C01A Si05 112.41(17) . . ?
C01W C01A Si05 108.58(16) . . ?
C023 C01B C020 107.1(2) . . ?
C023 C01B C021 108.7(2) . . ?
C020 C01B C021 107.8(2) . . ?
C023 C01B Si06 113.19(18) . . ?
C020 C01B Si06 110.27(18) . . ?
C021 C01B Si06 109.58(17) . . ?
N00E C01C C01L 122.9(2) . . ?
N00E C01C H01H 118.5 . . ?
C01L C01C H01H 118.5 . . ?
C01P C01D C01Y 108.4(2) . . ?
C01P C01D C01R 108.5(2) . . ?
C01Y C01D C01R 108.7(2) . . ?
C01P C01D Si04 111.68(17) . . ?
C01Y C01D Si04 110.60(16) . . ?
C01R C01D Si04 108.82(17) . . ?
C00W C01E C01K 118.9(2) . . ?
C00W C01E H01I 120.5 . . ?
C01K C01E H01I 120.5 . . ?
C01V C01F C010 120.4(2) . . ?
C01V C01F H01J 119.8 . . ?
C010 C01F H01J 119.8 . . ?
Si04 C01G H01K 109.5 . . ?
Si04 C01G H01L 109.5 . . ?
H01K C01G H01L 109.5 . . ?
Si04 C01G H01M 109.5 . . ?
H01K C01G H01M 109.5 . . ?
H01L C01G H01M 109.5 . . ?
N00E C01H C01X 123.1(2) . . ?
N00E C01H H01N 118.4 . . ?
C01X C01H H01N 118.4 . . ?
C01T C01I C00Q 120.5(2) . . ?
C01T C01I H01O 119.7 . . ?
C00Q C01I H01O 119.7 . . ?
F4 C01J F6 106.7(2) . . ?
F4 C01J F5 105.8(2) . . ?
F6 C01J F5 105.6(2) . . ?
F4 C01J C00X 112.7(2) . . ?
F6 C01J C00X 113.3(2) . . ?
F5 C01J C00X 112.2(2) . . ?
C013 C01K C01E 120.9(2) . . ?
C013 C01K H01P 119.6 . . ?
C01E C01K H01P 119.6 . . ?
C01Q C01L C01C 119.0(2) . . ?
C01Q C01L H01Q 120.5 . . ?
C01C C01L H01Q 120.5 . . ?
Si05 C01M H01R 109.5 . . ?
Si05 C01M H01S 109.5 . . ?
H01R C01M H01S 109.5 . . ?
Si05 C01M H01T 109.5 . . ?
H01R C01M H01T 109.5 . . ?
H01S C01M H01T 109.5 . . ?
C01A C01N H01U 109.5 . . ?
C01A C01N H01V 109.5 . . ?
H01U C01N H01V 109.5 . . ?
C01A C01N H01W 109.5 . . ?
H01U C01N H01W 109.5 . . ?
H01V C01N H01W 109.5 . . ?
F3 C01O F2 108.6(6) . . ?
F3 C01O F1 105.7(3) . . ?
F2 C01O F1 101.3(5) . . ?
F0AA C01O C014 121.6(11) . . ?
F1A C01O C014 124(5) . . ?
F3 C01O C014 114.4(3) . . ?
F2 C01O C014 115.5(4) . . ?
F1 C01O C014 110.2(3) . . ?
F0AA C01O F2AA 127(2) . . ?
C014 C01O F2AA 107.0(17) . . ?
F1A C01O F2A 133(5) . . ?
C014 C01O F2A 101.5(17) . . ?
F0AA C01O F1AA 98.0(13) . . ?
C014 C01O F1AA 101.4(7) . . ?
F2AA C01O F1AA 92(2) . . ?
F1A C01O F3A 101(6) . . ?
C014 C01O F3A 98.2(19) . . ?
F2A C01O F3A 83(3) . . ?
C01D C01P H01X 109.5 . . ?
C01D C01P H01Y 109.5 . . ?
H01X C01P H01Y 109.5 . . ?
C01D C01P H 109.5 . . ?
H01X C01P H 109.5 . . ?
H01Y C01P H 109.5 . . ?
C01X C01Q C01L 118.9(3) . . ?
C01X C01Q H01Z 120.6 . . ?
C01L C01Q H01Z 120.6 . . ?
C01D C01R H01 109.5 . . ?
C01D C01R HA 109.5 . . ?
H01 C01R HA 109.5 . . ?
C01D C01R HB 109.5 . . ?
H01 C01R HB 109.5 . . ?
HA C01R HB 109.5 . . ?
Si05 C01S H0AA 109.5 . . ?
Si05 C01S HC 109.5 . . ?
H0AA C01S HC 109.5 . . ?
Si05 C01S HD 109.5 . . ?
H0AA C01S HD 109.5 . . ?
HC C01S HD 109.5 . . ?
C01I C01T C01V 120.7(2) . . ?
C01I C01T H1AA 119.6 . . ?
C01V C01T H1AA 119.6 . . ?
C01A C01U H2AA 109.5 . . ?
C01A C01U HE 109.5 . . ?
H2AA C01U HE 109.5 . . ?
C01A C01U HF 109.5 . . ?
H2AA C01U HF 109.5 . . ?
HE C01U HF 109.5 . . ?
C01F C01V C01T 120.6(3) . . ?
C01F C01V H3AA 119.7 . . ?
C01T C01V H3AA 119.7 . . ?
C01A C01W H4AA 109.5 . . ?
C01A C01W HG 109.5 . . ?
H4AA C01W HG 109.5 . . ?
C01A C01W HH 109.5 . . ?
H4AA C01W HH 109.5 . . ?
HG C01W HH 109.5 . . ?
C01Q C01X C01H 119.0(3) . . ?
C01Q C01X H5AA 120.5 . . ?
C01H C01X H5AA 120.5 . . ?
C01D C01Y H6AA 109.5 . . ?
C01D C01Y HI 109.5 . . ?
H6AA C01Y HI 109.5 . . ?
C01D C01Y HJ 109.5 . . ?
H6AA C01Y HJ 109.5 . . ?
HI C01Y HJ 109.5 . . ?
Si06 C01Z H7AA 109.5 . . ?
Si06 C01Z HK 109.5 . . ?
H7AA C01Z HK 109.5 . . ?
Si06 C01Z HL 109.5 . . ?
H7AA C01Z HL 109.5 . . ?
HK C01Z HL 109.5 . . ?
C01B C020 H02A 109.5 . . ?
C01B C020 H02B 109.5 . . ?
H02A C020 H02B 109.5 . . ?
C01B C020 H02C 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01B C021 H02D 109.5 . . ?
C01B C021 H02E 109.5 . . ?
H02D C021 H02E 109.5 . . ?
C01B C021 H02F 109.5 . . ?
H02D C021 H02F 109.5 . . ?
H02E C021 H02F 109.5 . . ?
Si06 C022 H02G 109.5 . . ?
Si06 C022 H02H 109.5 . . ?
H02G C022 H02H 109.5 . . ?
Si06 C022 H02I 109.5 . . ?
H02G C022 H02I 109.5 . . ?
H02H C022 H02I 109.5 . . ?
C01B C023 H02J 109.5 . . ?
C01B C023 H02K 109.5 . . ?
H02J C023 H02K 109.5 . . ?
C01B C023 H02L 109.5 . . ?
H02J C023 H02L 109.5 . . ?
H02K C023 H02L 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
Zn01 N00F 1.9598(18) . ?
Zn01 N00E 2.0607(19) . ?
Zn01 N00C 2.0843(17) . ?
Zn01 N00B 2.0891(18) . ?
Zn01 Fe02 2.7805(4) . ?
Fe02 N00G 1.9248(18) . ?
Fe02 N00C 1.9756(18) . ?
Fe02 N00D 2.0222(18) . ?
Fe02 N00B 2.0296(17) . ?
Fe02 Fe03 2.5008(4) . ?
Fe03 N00I 1.9143(18) . ?
Fe03 N00H 1.9217(18) . ?
Fe03 N00C 1.9324(18) . ?
Fe03 N00D 1.9742(18) . ?
Si04 N00G 1.7416(19) . ?
Si04 C01G 1.876(2) . ?
Si04 C016 1.877(2) . ?
Si04 C01D 1.895(2) . ?
Si05 N00I 1.7554(19) . ?
Si05 C01M 1.867(2) . ?
Si05 C01S 1.872(2) . ?
Si05 C01A 1.905(2) . ?
Si06 N00F 1.7297(19) . ?
Si06 C022 1.876(3) . ?
Si06 C01Z 1.877(3) . ?
Si06 C01B 1.909(2) . ?
F5 C01J 1.346(3) . ?
F6 C01J 1.342(3) . ?
F4 C01J 1.340(3) . ?
F2 C01O 1.302(10) . ?
F1 C01O 1.409(5) . ?
F3 C01O 1.285(5) . ?
F1A C01O 1.25(11) . ?
F2A C01O 1.52(4) . ?
F3A C01O 1.77(7) . ?
F0AA C01O 1.14(2) . ?
F1AA C01O 1.63(2) . ?
F2AA C01O 1.50(4) . ?
N00B C00L 1.441(3) . ?
N00B C00T 1.504(3) . ?
N00C C00U 1.403(3) . ?
N00D C011 1.442(3) . ?
N00D C00N 1.501(3) . ?
N00E C01H 1.336(3) . ?
N00E C01C 1.346(3) . ?
N00F C00P 1.382(3) . ?
N00G C00O 1.405(3) . ?
N00H C010 1.366(3) . ?
N00H C00V 1.462(3) . ?
N00I C00Q 1.373(3) . ?
C00L C00M 1.399(3) . ?
C00L C00P 1.430(3) . ?
C00M C00Y 1.387(3) . ?
C00M H00M 0.9500 . ?
C00N C018 1.522(3) . ?
C00N C00S 1.527(3) . ?
C00N H00N 1.0000 . ?
C00O C013 1.406(3) . ?
C00O C011 1.419(3) . ?
C00P C012 1.410(3) . ?
C00Q C01I 1.401(3) . ?
C00Q C010 1.442(3) . ?
C00R C014 1.385(3) . ?
C00R C00U 1.402(3) . ?
C00R H00R 0.9500 . ?
C00S C00T 1.541(3) . ?
C00S H00A 0.9900 . ?
C00S H00B 0.9900 . ?
C00T C015 1.536(3) . ?
C00T H00T 1.0000 . ?
C00U C017 1.401(3) . ?
C00V C018 1.531(3) . ?
C00V C015 1.537(3) . ?
C00V H00V 1.0000 . ?
C00W C01E 1.384(3) . ?
C00W C011 1.391(3) . ?
C00W H00W 0.9500 . ?
C00X C019 1.382(3) . ?
C00X C017 1.385(3) . ?
C00X C01J 1.490(3) . ?
C00Y C00Z 1.383(3) . ?
C00Y H00Y 0.9500 . ?
C00Z C012 1.385(3) . ?
C00Z H00Z 0.9500 . ?
C010 C01F 1.411(3) . ?
C012 H012 0.9500 . ?
C013 C01K 1.380(3) . ?
C013 H013 0.9500 . ?
C014 C019 1.388(3) . ?
C014 C01O 1.491(4) . ?
C015 H01A 0.9900 . ?
C015 H01B 0.9900 . ?
C016 H01C 0.9800 . ?
C016 H01D 0.9800 . ?
C016 H01E 0.9800 . ?
C017 H017 0.9500 . ?
C018 H01F 0.9900 . ?
C018 H01G 0.9900 . ?
C019 H019 0.9500 . ?
C01A C01N 1.534(3) . ?
C01A C01U 1.538(3) . ?
C01A C01W 1.545(3) . ?
C01B C023 1.523(3) . ?
C01B C020 1.537(4) . ?
C01B C021 1.538(3) . ?
C01C C01L 1.376(3) . ?
C01C H01H 0.9500 . ?
C01D C01P 1.536(3) . ?
C01D C01Y 1.537(3) . ?
C01D C01R 1.538(3) . ?
C01E C01K 1.392(3) . ?
C01E H01I 0.9500 . ?
C01F C01V 1.370(3) . ?
C01F H01J 0.9500 . ?
C01G H01K 0.9800 . ?
C01G H01L 0.9800 . ?
C01G H01M 0.9800 . ?
C01H C01X 1.381(3) . ?
C01H H01N 0.9500 . ?
C01I C01T 1.377(4) . ?
C01I H01O 0.9500 . ?
C01K H01P 0.9500 . ?
C01L C01Q 1.374(4) . ?
C01L H01Q 0.9500 . ?
C01M H01R 0.9800 . ?
C01M H01S 0.9800 . ?
C01M H01T 0.9800 . ?
C01N H01U 0.9800 . ?
C01N H01V 0.9800 . ?
C01N H01W 0.9800 . ?
C01P H01X 0.9800 . ?
C01P H01Y 0.9800 . ?
C01P H 0.9800 . ?
C01Q C01X 1.367(4) . ?
C01Q H01Z 0.9500 . ?
C01R H01 0.9800 . ?
C01R HA 0.9800 . ?
C01R HB 0.9800 . ?
C01S H0AA 0.9800 . ?
C01S HC 0.9800 . ?
C01S HD 0.9800 . ?
C01T C01V 1.396(4) . ?
C01T H1AA 0.9500 . ?
C01U H2AA 0.9800 . ?
C01U HE 0.9800 . ?
C01U HF 0.9800 . ?
C01V H3AA 0.9500 . ?
C01W H4AA 0.9800 . ?
C01W HG 0.9800 . ?
C01W HH 0.9800 . ?
C01X H5AA 0.9500 . ?
C01Y H6AA 0.9800 . ?
C01Y HI 0.9800 . ?
C01Y HJ 0.9800 . ?
C01Z H7AA 0.9800 . ?
C01Z HK 0.9800 . ?
C01Z HL 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 0.9800 . ?
C022 H02H 0.9800 . ?
C022 H02I 0.9800 . ?
C023 H02J 0.9800 . ?
C023 H02K 0.9800 . ?
C023 H02L 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
C022 Si06 N00F C00P 160.74(19) . . . . ?
C01Z Si06 N00F C00P 43.5(2) . . . . ?
C01B Si06 N00F C00P -81.7(2) . . . . ?
C022 Si06 N00F Zn01 -7.02(17) . . . . ?
C01Z Si06 N00F Zn01 -124.28(14) . . . . ?
C01B Si06 N00F Zn01 110.54(13) . . . . ?
C01G Si04 N00G C00O 49.9(2) . . . . ?
C016 Si04 N00G C00O 167.76(18) . . . . ?
C01D Si04 N00G C00O -73.7(2) . . . . ?
C01G Si04 N00G Fe02 -125.90(13) . . . . ?
C016 Si04 N00G Fe02 -8.01(15) . . . . ?
C01D Si04 N00G Fe02 110.50(13) . . . . ?
C01M Si05 N00I C00Q -176.26(19) . . . . ?
C01S Si05 N00I C00Q 66.1(2) . . . . ?
C01A Si05 N00I C00Q -57.6(2) . . . . ?
C01M Si05 N00I Fe03 -8.41(15) . . . . ?
C01S Si05 N00I Fe03 -126.00(13) . . . . ?
C01A Si05 N00I Fe03 110.30(13) . . . . ?
C00T N00B C00L C00M 38.2(3) . . . . ?
Fe02 N00B C00L C00M -90.3(2) . . . . ?
Zn01 N00B C00L C00M -179.99(17) . . . . ?
C00T N00B C00L C00P -142.15(19) . . . . ?
Fe02 N00B C00L C00P 89.3(2) . . . . ?
Zn01 N00B C00L C00P -0.4(2) . . . . ?
C00P C00L C00M C00Y 1.1(3) . . . . ?
N00B C00L C00M C00Y -179.2(2) . . . . ?
C011 N00D C00N C018 -118.8(2) . . . . ?
Fe03 N00D C00N C018 21.9(2) . . . . ?
Fe02 N00D C00N C018 116.53(17) . . . . ?
C011 N00D C00N C00S 117.6(2) . . . . ?
Fe03 N00D C00N C00S -101.74(18) . . . . ?
Fe02 N00D C00N C00S -7.1(2) . . . . ?
Si04 N00G C00O C013 -11.5(3) . . . . ?
Fe02 N00G C00O C013 164.81(19) . . . . ?
Si04 N00G C00O C011 168.46(16) . . . . ?
Fe02 N00G C00O C011 -15.2(2) . . . . ?
Si06 N00F C00P C012 11.3(3) . . . . ?
Zn01 N00F C00P C012 -179.39(17) . . . . ?
Si06 N00F C00P C00L -169.48(16) . . . . ?
Zn01 N00F C00P C00L -0.2(2) . . . . ?
C00M C00L C00P N00F -179.95(19) . . . . ?
N00B C00L C00P N00F 0.4(3) . . . . ?
C00M C00L C00P C012 -0.7(3) . . . . ?
N00B C00L C00P C012 179.67(18) . . . . ?
Si05 N00I C00Q C01I -29.8(3) . . . . ?
Fe03 N00I C00Q C01I 161.2(2) . . . . ?
Si05 N00I C00Q C010 150.94(17) . . . . ?
Fe03 N00I C00Q C010 -18.1(2) . . . . ?
N00D C00N C00S C00T 66.2(2) . . . . ?
C018 C00N C00S C00T -59.3(2) . . . . ?
C00L N00B C00T C015 133.58(19) . . . . ?
Fe02 N00B C00T C015 -99.93(18) . . . . ?
Zn01 N00B C00T C015 2.2(2) . . . . ?
C00L N00B C00T C00S -98.7(2) . . . . ?
Fe02 N00B C00T C00S 27.8(2) . . . . ?
Zn01 N00B C00T C00S 129.93(16) . . . . ?
C00N C00S C00T N00B -81.3(2) . . . . ?
C00N C00S C00T C015 49.4(2) . . . . ?
C014 C00R C00U C017 0.9(3) . . . . ?
C014 C00R C00U N00C -179.0(2) . . . . ?
Fe03 N00C C00U C017 75.2(2) . . . . ?
Fe02 N00C C00U C017 179.93(16) . . . . ?
Zn01 N00C C00U C017 -60.7(2) . . . . ?
Fe03 N00C C00U C00R -104.9(2) . . . . ?
Fe02 N00C C00U C00R -0.2(3) . . . . ?
Zn01 N00C C00U C00R 119.1(2) . . . . ?
C010 N00H C00V C018 118.3(2) . . . . ?
Fe03 N00H C00V C018 -42.4(2) . . . . ?
C010 N00H C00V C015 -117.7(2) . . . . ?
Fe03 N00H C00V C015 81.5(2) . . . . ?
C00L C00M C00Y C00Z -0.8(3) . . . . ?
C00M C00Y C00Z C012 0.1(3) . . . . ?
C00V N00H C010 C01F 23.6(3) . . . . ?
Fe03 N00H C010 C01F -173.3(2) . . . . ?
C00V N00H C010 C00Q -159.34(19) . . . . ?
Fe03 N00H C010 C00Q 3.8(2) . . . . ?
N00I C00Q C010 N00H 9.6(3) . . . . ?
C01I C00Q C010 N00H -169.7(2) . . . . ?
N00I C00Q C010 C01F -173.0(2) . . . . ?
C01I C00Q C010 C01F 7.6(3) . . . . ?
C01E C00W C011 C00O -2.1(3) . . . . ?
C01E C00W C011 N00D 179.2(2) . . . . ?
N00G C00O C011 C00W -176.6(2) . . . . ?
C013 C00O C011 C00W 3.4(3) . . . . ?
N00G C00O C011 N00D 2.1(3) . . . . ?
C013 C00O C011 N00D -177.90(19) . . . . ?
C00N N00D C011 C00W 57.5(3) . . . . ?
Fe03 N00D C011 C00W -88.0(2) . . . . ?
Fe02 N00D C011 C00W -169.94(18) . . . . ?
C00N N00D C011 C00O -121.2(2) . . . . ?
Fe03 N00D C011 C00O 93.2(2) . . . . ?
Fe02 N00D C011 C00O 11.3(2) . . . . ?
C00Y C00Z C012 C00P 0.3(3) . . . . ?
N00F C00P C012 C00Z 179.2(2) . . . . ?
C00L C00P C012 C00Z 0.0(3) . . . . ?
N00G C00O C013 C01K 177.8(2) . . . . ?
C011 C00O C013 C01K -2.2(3) . . . . ?
C00U C00R C014 C019 0.4(3) . . . . ?
C00U C00R C014 C01O -177.3(2) . . . . ?
N00B C00T C015 C00V 87.4(2) . . . . ?
C00S C00T C015 C00V -42.3(3) . . . . ?
N00H C00V C015 C00T -79.0(2) . . . . ?
C018 C00V C015 C00T 43.4(3) . . . . ?
C019 C00X C017 C00U 0.7(3) . . . . ?
C01J C00X C017 C00U -176.6(2) . . . . ?
C00R C00U C017 C00X -1.4(3) . . . . ?
N00C C00U C017 C00X 178.4(2) . . . . ?
N00D C00N C018 C00V -65.0(2) . . . . ?
C00S C00N C018 C00V 59.1(2) . . . . ?
N00H C00V C018 C00N 75.0(2) . . . . ?
C015 C00V C018 C00N -50.4(2) . . . . ?
C017 C00X C019 C014 0.6(3) . . . . ?
C01J C00X C019 C014 178.0(2) . . . . ?
C00R C014 C019 C00X -1.2(3) . . . . ?
C01O C014 C019 C00X 176.5(2) . . . . ?
C01H N00E C01C C01L 0.7(4) . . . . ?
Zn01 N00E C01C C01L 176.1(2) . . . . ?
N00G Si04 C01D C01P 59.08(19) . . . . ?
C01G Si04 C01D C01P -67.35(19) . . . . ?
C016 Si04 C01D C01P 174.87(17) . . . . ?
N00G Si04 C01D C01Y -61.8(2) . . . . ?
C01G Si04 C01D C01Y 171.78(17) . . . . ?
C016 Si04 C01D C01Y 54.0(2) . . . . ?
N00G Si04 C01D C01R 178.82(15) . . . . ?
C01G Si04 C01D C01R 52.38(19) . . . . ?
C016 Si04 C01D C01R -65.39(19) . . . . ?
C011 C00W C01E C01K -0.3(4) . . . . ?
N00H C010 C01F C01V 171.8(2) . . . . ?
C00Q C010 C01F C01V -5.2(4) . . . . ?
C01C N00E C01H C01X 0.6(4) . . . . ?
Zn01 N00E C01H C01X -174.30(19) . . . . ?
N00I C00Q C01I C01T 175.0(2) . . . . ?
C010 C00Q C01I C01T -5.7(4) . . . . ?
C019 C00X C01J F4 41.5(3) . . . . ?
C017 C00X C01J F4 -141.1(2) . . . . ?
C019 C00X C01J F6 162.7(2) . . . . ?
C017 C00X C01J F6 -19.9(3) . . . . ?
C019 C00X C01J F5 -77.8(3) . . . . ?
C017 C00X C01J F5 99.6(3) . . . . ?
C00O C013 C01K C01E -0.1(4) . . . . ?
C00W C01E C01K C013 1.5(4) . . . . ?
N00E C01C C01L C01Q -1.1(4) . . . . ?
C00R C014 C01O F0AA -3.7(14) . . . . ?
C019 C014 C01O F0AA 178.6(13) . . . . ?
C00R C014 C01O F1A -19(7) . . . . ?
C019 C014 C01O F1A 164(7) . . . . ?
C00R C014 C01O F3 76.5(4) . . . . ?
C019 C014 C01O F3 -101.3(4) . . . . ?
C00R C014 C01O F2 -156.3(6) . . . . ?
C019 C014 C01O F2 25.9(7) . . . . ?
C00R C014 C01O F1 -42.4(4) . . . . ?
C019 C014 C01O F1 139.8(3) . . . . ?
C00R C014 C01O F2AA -161(3) . . . . ?
C019 C014 C01O F2AA 22(3) . . . . ?
C00R C014 C01O F2A 175(3) . . . . ?
C019 C014 C01O F2A -3(3) . . . . ?
C00R C014 C01O F1AA 103.2(8) . . . . ?
C019 C014 C01O F1AA -74.5(8) . . . . ?
C00R C014 C01O F3A 90(3) . . . . ?
C019 C014 C01O F3A -88(3) . . . . ?
C01C C01L C01Q C01X 0.1(4) . . . . ?
C00Q C01I C01T C01V 1.2(4) . . . . ?
C010 C01F C01V C01T 0.7(4) . . . . ?
C01I C01T C01V C01F 1.3(5) . . . . ?
C01L C01Q C01X C01H 1.1(4) . . . . ?
N00E C01H C01X C01Q -1.5(4) . . . . ?
