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#$Date: 2024-07-05 18:10:25 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292936 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/10/1571011.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_1571011
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            'C48 H71 Fe2 N7 Si3 Zn'
_chemical_formula_weight         1007.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                90
_cell_angle_beta                 101.975(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.150(4)
_cell_length_b                   20.383(3)
_cell_length_c                   26.428(4)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.4055
_cell_measurement_theta_min      2.2315
_cell_volume                     11672(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0904
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            86070
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.158
_diffrn_reflns_theta_max         25.158
_diffrn_reflns_theta_min         1.372
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.323
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         10413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0683
_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)+(0.0202P)²+118.1326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1453
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7862
_reflns_number_total             10413
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03606e2.cif
_cod_data_source_block           cj1523_070815_a_sq
_cod_depositor_comments
'Adding full bibliography for 1571003--1571015.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1571011
_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   0.755
_shelx_estimated_absorpt_t_max   0.907
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.71453(3) 0.54231(4) 0.37474(2) 0.02574(18) Uani 0.6667 1 d . . P A 1
Fe2 Fe 0.73022(3) 0.49812(4) 0.47295(3) 0.02420(17) Uani 0.6667 1 d . . P A 1
Fe3 Fe 0.66851(3) 0.42370(4) 0.39578(3) 0.02939(19) Uani 0.6667 1 d . . P A 1
Si04 Si 0.73854(7) 0.56071(7) 0.58469(5) 0.0244(3) Uani 1 1 d . . . . .
Si06 Si 0.66924(8) 0.65664(8) 0.29564(6) 0.0362(4) Uani 1 1 d . . . . .
N007 N 0.65437(18) 0.5143(2) 0.42059(15) 0.0232(10) Uani 1 1 d . . . . .
N008 N 0.74075(19) 0.4037(2) 0.45552(16) 0.0255(10) Uani 1 1 d . . . . .
N009 N 0.75826(19) 0.5630(2) 0.52422(16) 0.0237(10) Uani 1 1 d . . . . .
N00A N 0.79019(19) 0.5360(2) 0.43070(15) 0.0285(11) Uani 1 1 d . . . . .
N00B N 0.7179(2) 0.4496(2) 0.34478(15) 0.0261(10) Uani 1 1 d . . . . .
N00C N 0.6796(2) 0.5734(2) 0.30776(16) 0.0258(10) Uani 1 1 d . . . . .
N00D N 0.6221(2) 0.3577(2) 0.42063(15) 0.0271(10) Uani 1 1 d . . . . .
C00E C 0.8097(2) 0.5974(3) 0.45620(19) 0.0265(12) Uani 1 1 d . . . . .
C00F C 0.7907(2) 0.6113(3) 0.50324(19) 0.0245(11) Uani 1 1 d . . . . .
C00G C 0.6521(3) 0.3411(2) 0.47090(19) 0.0272(12) Uani 1 1 d . . . . .
C00H C 0.6821(2) 0.4562(2) 0.29285(18) 0.0226(11) Uani 1 1 d . . . . .
C00I C 0.7142(3) 0.3609(3) 0.48860(19) 0.0271(12) Uani 1 1 d . . . . .
C00J C 0.6619(2) 0.5200(3) 0.27478(18) 0.0238(12) Uani 1 1 d . . . . .
C00K C 0.8074(3) 0.5403(3) 0.6382(2) 0.0287(12) Uani 1 1 d . . . . .
C00L C 0.7012(3) 0.6378(3) 0.6009(2) 0.0338(14) Uani 1 1 d . . . . .
H00A H 0.7331 0.6699 0.6153 0.051 Uiso 1 1 calc R U . . .
H00B H 0.6759 0.6282 0.6264 0.051 Uiso 1 1 calc R U . . .
H00C H 0.6749 0.6557 0.5695 0.051 Uiso 1 1 calc R U . . .
C00M C 0.6801(3) 0.4936(3) 0.5797(2) 0.0330(13) Uani 1 1 d . . . . .
H00D H 0.6417 0.5074 0.5565 0.050 Uiso 1 1 calc R U . . .
H00E H 0.6720 0.4843 0.6140 0.050 Uiso 1 1 calc R U . . .
H00F H 0.6959 0.4540 0.5658 0.050 Uiso 1 1 calc R U . . .
C00N C 0.6297(3) 0.4070(3) 0.2127(2) 0.0379(15) Uani 1 1 d . . . . .
H00N H 0.6191 0.3694 0.1915 0.045 Uiso 1 1 calc R U . . .
C00O C 0.8391(3) 0.7182(3) 0.5036(2) 0.0411(15) Uani 1 1 d . . . . .
H00O H 0.8483 0.7599 0.5193 0.049 Uiso 1 1 calc R U . . .
C00P C 0.8009(3) 0.3820(3) 0.4435(2) 0.0348(14) Uani 1 1 d . . . . .
H00P H 0.8153 0.3425 0.4652 0.042 Uiso 1 1 calc R U . . .
C00Q C 0.6665(3) 0.4014(3) 0.2617(2) 0.0336(14) Uani 1 1 d . . . . .
H00Q H 0.6812 0.3594 0.2741 0.040 Uiso 1 1 calc R U . . .
C00R C 0.7477(3) 0.3403(3) 0.5370(2) 0.0352(14) Uani 1 1 d . . . . .
H00R H 0.7903 0.3509 0.5471 0.042 Uiso 1 1 calc R U . . .
C00S C 0.8448(3) 0.6429(3) 0.4355(2) 0.0415(16) Uani 1 1 d . . . . .
H00S H 0.8585 0.6325 0.4047 0.050 Uiso 1 1 calc R U . . .
C00T C 0.8053(3) 0.6734(3) 0.5249(2) 0.0333(13) Uani 1 1 d . . . . .
H00T H 0.7914 0.6849 0.5554 0.040 Uiso 1 1 calc R U . . .
C00V C 0.7878(3) 0.5409(3) 0.6910(2) 0.0429(15) Uani 1 1 d . . . . .
H00G H 0.7764 0.5857 0.6990 0.064 Uiso 1 1 calc R U . . .
H00H H 0.8222 0.5258 0.7180 0.064 Uiso 1 1 calc R U . . .
H00I H 0.7523 0.5117 0.6896 0.064 Uiso 1 1 calc R U . . .
C00W C 0.6243(3) 0.5242(3) 0.2254(2) 0.0352(14) Uani 1 1 d . . . . .
H00W H 0.6091 0.5657 0.2122 0.042 Uiso 1 1 calc R U . . .
C00X C 0.6087(3) 0.4683(3) 0.1954(2) 0.0396(16) Uani 1 1 d . . . . .
H00X H 0.5828 0.4725 0.1621 0.048 Uiso 1 1 calc R U . . .
C00Y C 0.6244(3) 0.3072(3) 0.5062(2) 0.0395(15) Uani 1 1 d . . . . .
H00Y H 0.5819 0.2958 0.4968 0.047 Uiso 1 1 calc R U . . .
C00Z C 0.7198(3) 0.3054(3) 0.5694(2) 0.0426(16) Uani 1 1 d . . . . .
H00Z H 0.7426 0.2917 0.6022 0.051 Uiso 1 1 calc R U . . .
C010 C 0.6836(3) 0.6975(3) 0.3609(2) 0.0438(16) Uani 1 1 d . . . . .
H01A H 0.6509 0.6853 0.3790 0.066 Uiso 1 1 calc R U . . .
H01B H 0.6838 0.7452 0.3564 0.066 Uiso 1 1 calc R U . . .
H01C H 0.7237 0.6833 0.3812 0.066 Uiso 1 1 calc R U . . .
C011 C 0.8409(2) 0.4940(3) 0.4204(2) 0.0367(14) Uani 1 1 d . . . . .
H011 H 0.8797 0.5206 0.4281 0.044 Uiso 1 1 calc R U . . .
C012 C 0.8504(2) 0.4347(3) 0.4566(2) 0.0379(15) Uani 1 1 d . . . . .
H01D H 0.8910 0.4147 0.4557 0.046 Uiso 1 1 calc R U . . .
H01E H 0.8519 0.4501 0.4923 0.046 Uiso 1 1 calc R U . . .
C013 C 0.8599(3) 0.7024(3) 0.4588(2) 0.0442(17) Uani 1 1 d . . . . .
H013 H 0.8844 0.7326 0.4446 0.053 Uiso 1 1 calc R U . . .
C014 C 0.8309(3) 0.4713(3) 0.6292(2) 0.0349(14) Uani 1 1 d . . . . .
H01F H 0.7984 0.4391 0.6304 0.052 Uiso 1 1 calc R U . . .
H01G H 0.8672 0.4612 0.6562 0.052 Uiso 1 1 calc R U . . .
H01H H 0.8422 0.4696 0.5953 0.052 Uiso 1 1 calc R U . . .
C015 C 0.7807(3) 0.4198(3) 0.3489(2) 0.0358(14) Uani 1 1 d . . . . .
H015 H 0.7832 0.4027 0.3139 0.043 Uiso 1 1 calc R U . . .
C016 C 0.8601(3) 0.5890(3) 0.6404(2) 0.0383(14) Uani 1 1 d . . . . .
H01I H 0.8723 0.5902 0.6068 0.057 Uiso 1 1 calc R U . . .
H01J H 0.8954 0.5754 0.6672 0.057 Uiso 1 1 calc R U . . .
H01K H 0.8466 0.6328 0.6485 0.057 Uiso 1 1 calc R U . . .
C017 C 0.7919(3) 0.3618(3) 0.3869(2) 0.0425(16) Uani 1 1 d . . . . .
H01L H 0.7564 0.3315 0.3785 0.051 Uiso 1 1 calc R U . . .
H01M H 0.8290 0.3377 0.3819 0.051 Uiso 1 1 calc R U . . .
C018 C 0.6581(3) 0.2900(3) 0.5545(2) 0.0480(17) Uani 1 1 d . . . . .
H018 H 0.6383 0.2672 0.5778 0.058 Uiso 1 1 calc R U . . .
C019 C 0.8315(3) 0.4709(3) 0.3640(2) 0.0389(15) Uani 1 1 d . . . . .
H01N H 0.8215 0.5095 0.3410 0.047 Uiso 1 1 calc R U . . .
H01O H 0.8708 0.4523 0.3582 0.047 Uiso 1 1 calc R U . . .
C01A C 0.4859(3) 0.3414(3) 0.4170(2) 0.0413(15) Uani 1 1 d . . . . .
H01P H 0.4481 0.3251 0.3945 0.062 Uiso 0.507(9) 1 calc R U P A 1
H01Q H 0.4937 0.3169 0.4496 0.062 Uiso 0.507(9) 1 calc R U P A 1
H01R H 0.4811 0.3881 0.4241 0.062 Uiso 0.507(9) 1 calc R U P A 1
H01S H 0.4481 0.3251 0.3945 0.062 Uiso 0.493(9) 1 calc R U P A 2
H01T H 0.4937 0.3169 0.4496 0.062 Uiso 0.493(9) 1 calc R U P A 2
H01U H 0.4811 0.3881 0.4241 0.062 Uiso 0.493(9) 1 calc R U P A 2
C01B C 0.7273(4) 0.6889(3) 0.2582(2) 0.0514(18) Uani 1 1 d . . . . .
C01C C 0.5889(3) 0.6784(3) 0.2617(3) 0.062(2) Uani 1 1 d . . . . .
H01V H 0.5853 0.6741 0.2242 0.093 Uiso 1 1 calc R U . . .
H01W H 0.5799 0.7237 0.2700 0.093 Uiso 1 1 calc R U . . .
H01X H 0.5595 0.6488 0.2730 0.093 Uiso 1 1 calc R U . . .
C01E C 0.5389(3) 0.3846(4) 0.3261(2) 0.064(2) Uani 1 1 d . . . . .
H01Y H 0.4999 0.3726 0.3031 0.096 Uiso 0.507(9) 1 calc R U P A 1
H H 0.5371 0.4304 0.3369 0.096 Uiso 0.507(9) 1 calc R U P A 1
HA H 0.5729 0.3791 0.3079 0.096 Uiso 0.507(9) 1 calc R U P A 1
HB H 0.4999 0.3726 0.3031 0.096 Uiso 0.493(9) 1 calc R U P A 2
HC H 0.5371 0.4304 0.3369 0.096 Uiso 0.493(9) 1 calc R U P A 2
HD H 0.5729 0.3791 0.3079 0.096 Uiso 0.493(9) 1 calc R U P A 2
C01G C 0.7933(4) 0.6845(4) 0.2910(3) 0.076(3) Uani 1 1 d . . . . .
H01Z H 0.7972 0.7136 0.3210 0.114 Uiso 1 1 calc R U . . .
HE H 0.8229 0.6978 0.2700 0.114 Uiso 1 1 calc R U . . .
HF H 0.8019 0.6392 0.3028 0.114 Uiso 1 1 calc R U . . .
Si05 Si 0.55210(7) 0.33042(9) 0.38436(6) 0.0348(4) Uani 0.507(9) 1 d . . P A 1
C7 C 0.5541(13) 0.2482(14) 0.3534(6) 0.043(4) Uani 0.507(9) 1 d . . P A 1
C9 C 0.4911(13) 0.2325(11) 0.3207(9) 0.050(4) Uani 0.507(9) 1 d . . P A 1
H9A H 0.4615 0.2265 0.3433 0.076 Uiso 0.507(9) 1 calc R U P A 1
H9B H 0.4935 0.1921 0.3012 0.076 Uiso 0.507(9) 1 calc R U P A 1
H9C H 0.4775 0.2687 0.2967 0.076 Uiso 0.507(9) 1 calc R U P A 1
C01J C 0.7249(5) 0.6500(4) 0.2084(3) 0.092(3) Uani 1 1 d . . . . .
H01 H 0.7296 0.6031 0.2166 0.138 Uiso 1 1 calc R U . . .
HG H 0.7584 0.6643 0.1919 0.138 Uiso 1 1 calc R U . . .
HH H 0.6852 0.6575 0.1848 0.138 Uiso 1 1 calc R U . . .
C01K C 0.7143(5) 0.7612(4) 0.2440(4) 0.097(3) Uani 1 1 d . . . . .
H0AA H 0.6713 0.7661 0.2258 0.145 Uiso 1 1 calc R U . . .
HI H 0.7417 0.7759 0.2215 0.145 Uiso 1 1 calc R U . . .
HJ H 0.7216 0.7878 0.2756 0.145 Uiso 1 1 calc R U . . .
C1 C 0.59661(19) 0.5399(3) 0.42236(19) 0.0399(15) Uani 0.587(5) 1 d G . P A 1
C2 C 0.5651(3) 0.5850(3) 0.3871(2) 0.075(4) Uani 0.587(5) 1 d G . P A 1
H2 H 0.5845 0.6034 0.3615 0.090 Uiso 0.587(5) 1 calc R U P A 1
C4 C 0.5051(3) 0.6030(3) 0.3891(3) 0.064(4) Uani 0.587(5) 1 d G . P A 1
H4 H 0.4835 0.6338 0.3650 0.076 Uiso 0.587(5) 1 calc R U P A 1
C3 C 0.4767(2) 0.5760(4) 0.4265(3) 0.063(3) Uani 0.587(5) 1 d G . P A 1
H3 H 0.4357 0.5884 0.4279 0.075 Uiso 0.587(5) 1 calc R U P A 1
C5 C 0.5083(3) 0.5310(4) 0.4618(3) 0.073(4) Uani 0.587(5) 1 d G . P A 1
H5 H 0.4889 0.5126 0.4874 0.087 Uiso 0.587(5) 1 calc R U P A 1
C6 C 0.5682(3) 0.5129(3) 0.45975(19) 0.039(2) Uani 0.587(5) 1 d G . P A 1
H6 H 0.5898 0.4821 0.4839 0.047 Uiso 0.587(5) 1 calc R U P A 1
C10 C 0.6050(8) 0.2469(8) 0.3191(6) 0.056(2) Uani 0.507(9) 1 d . . P A 1
H10A H 0.5936 0.2779 0.2904 0.085 Uiso 0.507(9) 1 calc R U P A 1
H10B H 0.6079 0.2026 0.3054 0.085 Uiso 0.507(9) 1 calc R U P A 1
H10C H 0.6450 0.2595 0.3404 0.085 Uiso 0.507(9) 1 calc R U P A 1
C8 C 0.5763(8) 0.2008(8) 0.3965(7) 0.056(2) Uani 0.507(9) 1 d . . P A 1
H8A H 0.6171 0.2143 0.4156 0.085 Uiso 0.507(9) 1 calc R U P A 1
H8B H 0.5790 0.1568 0.3822 0.085 Uiso 0.507(9) 1 calc R U P A 1
H8C H 0.5473 0.2002 0.4199 0.085 Uiso 0.507(9) 1 calc R U P A 1
Si1 Si 0.55210(7) 0.33042(9) 0.38436(6) 0.0348(4) Uani 0.493(9) 1 d . . P A 2
C1A C 0.4893(4) 0.5680(6) 0.3999(5) 0.073(4) Uani 0.413(5) 1 d G . P A 2
H1A H 0.4502 0.5557 0.3797 0.087 Uiso 0.413(5) 1 calc R U P A 2
C4A C 0.4944(4) 0.6233(6) 0.4312(5) 0.063(3) Uani 0.413(5) 1 d G . P A 2
H4A H 0.4589 0.6489 0.4325 0.075 Uiso 0.413(5) 1 calc R U P A 2
C5A C 0.5515(4) 0.6412(4) 0.4607(4) 0.064(4) Uani 0.413(5) 1 d G . P A 2
H5A H 0.5551 0.6790 0.4822 0.076 Uiso 0.413(5) 1 calc R U P A 2
C6A C 0.6035(4) 0.6037(6) 0.4589(4) 0.039(2) Uani 0.413(5) 1 d G . P A 2
H6A H 0.6426 0.6157 0.4790 0.047 Uiso 0.413(5) 1 calc R U P A 2
C2A C 0.59661(19) 0.5399(3) 0.42236(19) 0.0399(15) Uani 0.413(5) 1 d G . P A 2
C3A C 0.5412(5) 0.5305(6) 0.3980(5) 0.075(4) Uani 0.413(5) 1 d G . P A 2
H3A H 0.5347 0.4933 0.3759 0.090 Uiso 0.413(5) 1 calc R U P A 2
C7A C 0.5592(13) 0.2368(14) 0.3736(7) 0.043(4) Uani 0.493(9) 1 d . . P A 2
C8A C 0.5645(8) 0.1931(8) 0.4230(7) 0.056(2) Uani 0.493(9) 1 d . . P A 2
H8AA H 0.6033 0.2029 0.4472 0.085 Uiso 0.493(9) 1 calc R U P A 2
H8AB H 0.5639 0.1467 0.4131 0.085 Uiso 0.493(9) 1 calc R U P A 2
H8AC H 0.5297 0.2022 0.4395 0.085 Uiso 0.493(9) 1 calc R U P A 2
C10A C 0.6080(8) 0.2217(8) 0.3450(7) 0.056(2) Uani 0.493(9) 1 d . . P A 2
H10D H 0.5999 0.2454 0.3121 0.085 Uiso 0.493(9) 1 calc R U P A 2
H10E H 0.6085 0.1744 0.3384 0.085 Uiso 0.493(9) 1 calc R U P A 2
H10F H 0.6481 0.2352 0.3656 0.085 Uiso 0.493(9) 1 calc R U P A 2
C9A C 0.4978(13) 0.2111(11) 0.3378(9) 0.050(4) Uani 0.493(9) 1 d . . P A 2
H9AA H 0.4647 0.2107 0.3574 0.076 Uiso 0.493(9) 1 calc R U P A 2
H9AB H 0.5043 0.1665 0.3261 0.076 Uiso 0.493(9) 1 calc R U P A 2
H9AC H 0.4863 0.2401 0.3078 0.076 Uiso 0.493(9) 1 calc R U P A 2
Zn1 Zn 0.71453(3) 0.54231(4) 0.37474(2) 0.02574(18) Uani 0.3333 1 d . . P A 2
Zn2 Zn 0.73022(3) 0.49812(4) 0.47295(3) 0.02420(17) Uani 0.3333 1 d . . P A 2
Zn3 Zn 0.66851(3) 0.42370(4) 0.39578(3) 0.02939(19) Uani 0.3333 1 d . . 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'
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
N00C Fe1 N00A 146.50(19) . . ?
N00C Fe1 N00B 89.33(17) . . ?
N00A Fe1 N00B 97.71(18) . . ?
N00C Fe1 N007 117.09(18) . . ?
N00A Fe1 N007 95.31(17) . . ?
N00B Fe1 N007 92.98(16) . . ?
N00C Fe1 Fe2 163.50(14) . . ?
N00A Fe1 Fe2 49.13(12) . . ?
N00B Fe1 Fe2 93.21(11) . . ?
N007 Fe1 Fe2 46.52(11) . . ?
N00C Fe1 Fe3 113.03(13) . . ?
N00A Fe1 Fe3 94.82(14) . . ?
N00B Fe1 Fe3 46.26(12) . . ?
N007 Fe1 Fe3 47.07(12) . . ?
Fe2 Fe1 Fe3 59.15(3) . . ?
N009 Fe2 N007 119.23(17) . . ?
N009 Fe2 N008 142.66(17) . . ?
N007 Fe2 N008 97.02(17) . . ?
N009 Fe2 N00A 88.46(17) . . ?
N007 Fe2 N00A 96.23(17) . . ?
N008 Fe2 N00A 96.70(18) . . ?
N009 Fe2 Fe3 167.27(13) . . ?
N007 Fe2 Fe3 48.22(12) . . ?
N008 Fe2 Fe3 49.18(12) . . ?
N00A Fe2 Fe3 94.84(12) . . ?
N009 Fe2 Fe1 114.21(13) . . ?
N007 Fe2 Fe1 49.32(12) . . ?
N008 Fe2 Fe1 95.57(12) . . ?
N00A Fe2 Fe1 47.25(12) . . ?
Fe3 Fe2 Fe1 60.88(3) . . ?
N00D Fe3 N00B 147.65(18) . . ?
N00D Fe3 N007 114.10(18) . . ?
N00B Fe3 N007 97.06(17) . . ?
N00D Fe3 N008 89.13(18) . . ?
N00B Fe3 N008 97.14(18) . . ?
N007 Fe3 N008 94.65(17) . . ?
N00D Fe3 Fe2 111.50(13) . . ?
N00B Fe3 Fe2 95.76(13) . . ?
N007 Fe3 Fe2 47.09(12) . . ?
N008 Fe3 Fe2 47.91(12) . . ?
N00D Fe3 Fe1 162.73(13) . . ?
N00B Fe3 Fe1 48.71(12) . . ?
N007 Fe3 Fe1 48.73(12) . . ?
N008 Fe3 Fe1 93.90(13) . . ?
Fe2 Fe3 Fe1 59.97(3) . . ?
N009 Si04 C00L 113.3(2) . . ?
N009 Si04 C00M 104.8(2) . . ?
C00L Si04 C00M 107.4(3) . . ?
N009 Si04 C00K 111.9(2) . . ?
C00L Si04 C00K 109.8(3) . . ?
C00M Si04 C00K 109.3(3) . . ?
N00C Si06 C01C 113.4(3) . . ?
N00C Si06 C010 105.8(2) . . ?
C01C Si06 C010 107.3(3) . . ?
N00C Si06 C01B 111.0(3) . . ?
C01C Si06 C01B 110.4(3) . . ?
C010 Si06 C01B 108.7(3) . . ?
C2A N007 Zn2 134.0(3) . . ?
C1 N007 Fe2 134.0(3) . . ?
C2A N007 Zn3 124.3(4) . . ?
Zn2 N007 Zn3 84.68(16) . . ?
C1 N007 Fe3 124.3(4) . . ?
Fe2 N007 Fe3 84.68(16) . . ?
C1 N007 Fe1 128.9(3) . . ?
Fe2 N007 Fe1 84.15(16) . . ?
Fe3 N007 Fe1 84.20(15) . . ?
C2A N007 Zn1 128.9(3) . . ?
Zn2 N007 Zn1 84.15(16) . . ?
Zn3 N007 Zn1 84.20(15) . . ?
C00I N008 C00P 116.1(4) . . ?
C00I N008 Zn2 111.1(3) . . ?
C00P N008 Zn2 119.0(4) . . ?
C00I N008 Fe2 111.1(3) . . ?
C00P N008 Fe2 119.0(4) . . ?
C00I N008 Zn3 103.7(3) . . ?
C00P N008 Zn3 118.9(3) . . ?
Zn2 N008 Zn3 82.91(15) . . ?
C00I N008 Fe3 103.7(3) . . ?
C00P N008 Fe3 118.9(3) . . ?
Fe2 N008 Fe3 82.91(15) . . ?
C00F N009 Si04 129.0(3) . . ?
C00F N009 Zn2 109.0(3) . . ?
Si04 N009 Zn2 121.8(2) . . ?
C00F N009 Fe2 109.0(3) . . ?
Si04 N009 Fe2 121.8(2) . . ?
C00E N00A C011 114.9(4) . . ?
C00E N00A Zn1 114.4(3) . . ?
C011 N00A Zn1 116.9(3) . . ?
C00E N00A Fe1 114.4(3) . . ?
C011 N00A Fe1 116.9(3) . . ?
C00E N00A Zn2 103.7(3) . . ?
C011 N00A Zn2 118.8(4) . . ?
Zn1 N00A Zn2 83.61(16) . . ?
C00E N00A Fe2 103.7(3) . . ?
C011 N00A Fe2 118.8(4) . . ?
Fe1 N00A Fe2 83.61(16) . . ?
C00H N00B C015 115.2(4) . . ?
C00H N00B Zn3 113.6(3) . . ?
C015 N00B Zn3 118.6(3) . . ?
C00H N00B Fe3 113.6(3) . . ?
C015 N00B Fe3 118.6(3) . . ?
C00H N00B Fe1 103.0(3) . . ?
C015 N00B Fe1 116.9(3) . . ?
Fe3 N00B Fe1 85.02(15) . . ?
C00H N00B Zn1 103.0(3) . . ?
C015 N00B Zn1 116.9(3) . . ?
Zn3 N00B Zn1 85.02(15) . . ?
C00J N00C Si06 129.6(3) . . ?
C00J N00C Zn1 109.2(3) . . ?
Si06 N00C Zn1 121.0(2) . . ?
C00J N00C Fe1 109.2(3) . . ?
Si06 N00C Fe1 121.0(2) . . ?
C00G N00D Si1 129.8(4) . . ?
C00G N00D Si05 129.8(4) . . ?
C00G N00D Zn3 108.5(4) . . ?
Si1 N00D Zn3 121.6(2) . . ?
C00G N00D Fe3 108.5(4) . . ?
Si05 N00D Fe3 121.6(2) . . ?
C00S C00E C00F 120.1(5) . . ?
C00S C00E N00A 122.1(5) . . ?
C00F C00E N00A 117.8(4) . . ?
C00T C00F N009 124.6(5) . . ?
C00T C00F C00E 117.0(5) . . ?
N009 C00F C00E 118.4(5) . . ?
N00D C00G C00Y 124.4(5) . . ?
N00D C00G C00I 118.8(5) . . ?
C00Y C00G C00I 116.8(5) . . ?
C00Q C00H C00J 120.9(5) . . ?
C00Q C00H N00B 120.7(5) . . ?
C00J C00H N00B 118.5(4) . . ?
C00R C00I C00G 120.7(5) . . ?
C00R C00I N008 121.8(5) . . ?
C00G C00I N008 117.5(4) . . ?
C00W C00J N00C 124.7(5) . . ?
C00W C00J C00H 117.0(5) . . ?
N00C C00J C00H 118.3(4) . . ?
C016 C00K C014 108.6(5) . . ?
C016 C00K C00V 108.5(5) . . ?
C014 C00K C00V 108.4(5) . . ?
C016 C00K Si04 112.1(4) . . ?
C014 C00K Si04 109.4(4) . . ?
C00V C00K Si04 109.8(4) . . ?
Si04 C00L H00A 109.5 . . ?
Si04 C00L H00B 109.5 . . ?
H00A C00L H00B 109.5 . . ?
Si04 C00L H00C 109.5 . . ?
H00A C00L H00C 109.5 . . ?
H00B C00L H00C 109.5 . . ?
Si04 C00M H00D 109.5 . . ?
Si04 C00M H00E 109.5 . . ?
H00D C00M H00E 109.5 . . ?
Si04 C00M H00F 109.5 . . ?
H00D C00M H00F 109.5 . . ?
H00E C00M H00F 109.5 . . ?
C00X C00N C00Q 118.6(5) . . ?
C00X C00N H00N 120.7 . . ?
C00Q C00N H00N 120.7 . . ?
C00T C00O C013 120.0(6) . . ?
C00T C00O H00O 120.0 . . ?
C013 C00O H00O 120.0 . . ?
N008 C00P C012 111.9(5) . . ?
N008 C00P C017 110.3(5) . . ?
C012 C00P C017 110.6(5) . . ?
N008 C00P H00P 107.9 . . ?
C012 C00P H00P 107.9 . . ?
C017 C00P H00P 107.9 . . ?
C00N C00Q C00H 120.9(6) . . ?
C00N C00Q H00Q 119.5 . . ?
C00H C00Q H00Q 119.5 . . ?
C00Z C00R C00I 120.5(6) . . ?
C00Z C00R H00R 119.7 . . ?
C00I C00R H00R 119.7 . . ?
C013 C00S C00E 121.1(6) . . ?
C013 C00S H00S 119.4 . . ?
C00E C00S H00S 119.4 . . ?
C00O C00T C00F 122.1(5) . . ?
C00O C00T H00T 119.0 . . ?
C00F C00T H00T 119.0 . . ?
C00K C00V H00G 109.5 . . ?
C00K C00V H00H 109.5 . . ?
H00G C00V H00H 109.5 . . ?
C00K C00V H00I 109.5 . . ?
H00G C00V H00I 109.5 . . ?
H00H C00V H00I 109.5 . . ?
C00X C00W C00J 120.8(6) . . ?
C00X C00W H00W 119.6 . . ?
C00J C00W H00W 119.6 . . ?
C00N C00X C00W 121.8(5) . . ?
C00N C00X H00X 119.1 . . ?
C00W C00X H00X 119.1 . . ?
C018 C00Y C00G 120.8(6) . . ?
C018 C00Y H00Y 119.6 . . ?
C00G C00Y H00Y 119.6 . . ?
C00R C00Z C018 119.5(5) . . ?
C00R C00Z H00Z 120.3 . . ?
C018 C00Z H00Z 120.3 . . ?
Si06 C010 H01A 109.5 . . ?
Si06 C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
Si06 C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
N00A C011 C012 110.7(4) . . ?
N00A C011 C019 113.6(4) . . ?
C012 C011 C019 109.8(5) . . ?
N00A C011 H011 107.5 . . ?
C012 C011 H011 107.5 . . ?
C019 C011 H011 107.5 . . ?
C00P C012 C011 114.6(5) . . ?
C00P C012 H01D 108.6 . . ?
C011 C012 H01D 108.6 . . ?
C00P C012 H01E 108.6 . . ?
C011 C012 H01E 108.6 . . ?
H01D C012 H01E 107.6 . . ?
C00S C013 C00O 119.6(6) . . ?
C00S C013 H013 120.2 . . ?
C00O C013 H013 120.2 . . ?
C00K C014 H01F 109.5 . . ?
C00K C014 H01G 109.5 . . ?
H01F C014 H01G 109.5 . . ?
C00K C014 H01H 109.5 . . ?
H01F C014 H01H 109.5 . . ?
H01G C014 H01H 109.5 . . ?
N00B C015 C019 111.4(5) . . ?
N00B C015 C017 112.4(5) . . ?
C019 C015 C017 110.1(5) . . ?
N00B C015 H015 107.6 . . ?
C019 C015 H015 107.6 . . ?
C017 C015 H015 107.6 . . ?
C00K C016 H01I 109.5 . . ?
C00K C016 H01J 109.5 . . ?
H01I C016 H01J 109.5 . . ?
C00K C016 H01K 109.5 . . ?
H01I C016 H01K 109.5 . . ?
H01J C016 H01K 109.5 . . ?
C00P C017 C015 113.9(5) . . ?
C00P C017 H01L 108.8 . . ?
C015 C017 H01L 108.8 . . ?
C00P C017 H01M 108.8 . . ?
C015 C017 H01M 108.8 . . ?
H01L C017 H01M 107.7 . . ?
C00Z C018 C00Y 121.4(6) . . ?
C00Z C018 H018 119.3 . . ?
C00Y C018 H018 119.3 . . ?
C015 C019 C011 114.1(5) . . ?
C015 C019 H01N 108.7 . . ?
C011 C019 H01N 108.7 . . ?
C015 C019 H01O 108.7 . . ?
C011 C019 H01O 108.7 . . ?
H01N C019 H01O 107.6 . . ?
Si05 C01A H01P 109.5 . . ?
Si05 C01A H01Q 109.5 . . ?
H01P C01A H01Q 109.5 . . ?
Si05 C01A H01R 109.5 . . ?
H01P C01A H01R 109.5 . . ?
H01Q C01A H01R 109.5 . . ?
Si1 C01A H01S 109.5 . . ?
Si1 C01A H01T 109.5 . . ?
H01S C01A H01T 109.5 . . ?
Si1 C01A H01U 109.5 . . ?
H01S C01A H01U 109.5 . . ?
H01T C01A H01U 109.5 . . ?
C01J C01B C01K 108.5(7) . . ?
C01J C01B C01G 108.3(7) . . ?
C01K C01B C01G 107.7(6) . . ?
C01J C01B Si06 111.2(5) . . ?
C01K C01B Si06 110.4(6) . . ?
C01G C01B Si06 110.7(4) . . ?
Si06 C01C H01V 109.5 . . ?
Si06 C01C H01W 109.5 . . ?
H01V C01C H01W 109.5 . . ?
Si06 C01C H01X 109.5 . . ?
H01V C01C H01X 109.5 . . ?
H01W C01C H01X 109.5 . . ?
Si05 C01E H01Y 109.5 . . ?
Si05 C01E H 109.5 . . ?
H01Y C01E H 109.5 . . ?
Si05 C01E HA 109.5 . . ?
H01Y C01E HA 109.5 . . ?
H C01E HA 109.5 . . ?
Si1 C01E HB 109.5 . . ?
Si1 C01E HC 109.5 . . ?
HB C01E HC 109.5 . . ?
Si1 C01E HD 109.5 . . ?
HB C01E HD 109.5 . . ?
HC C01E HD 109.5 . . ?
C01B C01G H01Z 109.5 . . ?
C01B C01G HE 109.5 . . ?
H01Z C01G HE 109.5 . . ?
C01B C01G HF 109.5 . . ?
H01Z C01G HF 109.5 . . ?
HE C01G HF 109.5 . . ?
N00D Si05 C01A 113.9(3) . . ?
N00D Si05 C01E 103.6(3) . . ?
C01A Si05 C01E 107.9(3) . . ?
N00D Si05 C7 115.4(8) . . ?
C01A Si05 C7 113.8(9) . . ?
C01E Si05 C7 100.6(6) . . ?
C8 C7 C9 115(2) . . ?
C8 C7 C10 105.4(18) . . ?
C9 C7 C10 110.6(16) . . ?
C8 C7 Si05 106.2(13) . . ?
C9 C7 Si05 109.6(18) . . ?
C10 C7 Si05 110.4(18) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C01B C01J H01 109.5 . . ?
C01B C01J HG 109.5 . . ?
H01 C01J HG 109.5 . . ?
C01B C01J HH 109.5 . . ?
H01 C01J HH 109.5 . . ?
HG C01J HH 109.5 . . ?
C01B C01K H0AA 109.5 . . ?
C01B C01K HI 109.5 . . ?
H0AA C01K HI 109.5 . . ?
C01B C01K HJ 109.5 . . ?
H0AA C01K HJ 109.5 . . ?
HI C01K HJ 109.5 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 N007 124.3(4) . . ?
C6 C1 N007 115.5(4) . . ?
C4 C2 C1 120.0 . . ?
C4 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C4 C3 120.0 . . ?
C2 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 C5 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C3 H3 120.0 . . ?
C6 C5 C3 120.0 . . ?
C6 C5 H5 120.0 . . ?
C3 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N00D Si1 C01A 113.9(3) . . ?
N00D Si1 C01E 103.6(3) . . ?
C01A Si1 C01E 107.9(3) . . ?
N00D Si1 C7A 107.8(8) . . ?
C01A Si1 C7A 106.4(9) . . ?
C01E Si1 C7A 117.6(6) . . ?
C4A C1A C3A 120.0 . . ?
C4A C1A H1A 120.0 . . ?
C3A C1A H1A 120.0 . . ?
C1A C4A C5A 120.0 . . ?
C1A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C2A 119.3(4) . . ?
C5A C6A H6A 120.4 . . ?
C2A C6A H6A 120.4 . . ?
C6A C2A C3A 112.6(6) . . ?
C6A C2A N007 110.5(5) . . ?
C3A C2A N007 136.2(6) . . ?
C2A C3A C1A 128.1(5) . . ?
C2A C3A H3A 116.0 . . ?
C1A C3A H3A 116.0 . . ?
C10A C7A C8A 111.8(18) . . ?
C10A C7A C9A 104.9(19) . . ?
C8A C7A C9A 103(2) . . ?
C10A C7A Si1 111.8(18) . . ?
C8A C7A Si1 115.6(14) . . ?
C9A C7A Si1 109.2(15) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
N00C Zn1 N00A 146.50(19) . . ?
N00C Zn1 N00B 89.33(17) . . ?
N00A Zn1 N00B 97.71(18) . . ?
N00C Zn1 N007 117.09(18) . . ?
N00A Zn1 N007 95.31(17) . . ?
N00B Zn1 N007 92.98(16) . . ?
N00C Zn1 Zn2 163.50(14) . . ?
N00A Zn1 Zn2 49.13(12) . . ?
N00B Zn1 Zn2 93.21(11) . . ?
N007 Zn1 Zn2 46.52(11) . . ?
N00C Zn1 Zn3 113.03(13) . . ?
N00A Zn1 Zn3 94.82(14) . . ?
N00B Zn1 Zn3 46.26(12) . . ?
N007 Zn1 Zn3 47.07(12) . . ?
Zn2 Zn1 Zn3 59.15(3) . . ?
N009 Zn2 N007 119.23(17) . . ?
N009 Zn2 N008 142.66(17) . . ?
N007 Zn2 N008 97.02(17) . . ?
N009 Zn2 N00A 88.46(17) . . ?
N007 Zn2 N00A 96.23(17) . . ?
N008 Zn2 N00A 96.70(18) . . ?
N009 Zn2 Zn3 167.27(13) . . ?
N007 Zn2 Zn3 48.22(12) . . ?
N008 Zn2 Zn3 49.18(12) . . ?
N00A Zn2 Zn3 94.84(12) . . ?
N009 Zn2 Zn1 114.21(13) . . ?
N007 Zn2 Zn1 49.32(12) . . ?
N008 Zn2 Zn1 95.57(12) . . ?
N00A Zn2 Zn1 47.25(12) . . ?
Zn3 Zn2 Zn1 60.88(3) . . ?
N00D Zn3 N00B 147.65(18) . . ?
N00D Zn3 N007 114.10(18) . . ?
N00B Zn3 N007 97.06(17) . . ?
N00D Zn3 N008 89.13(18) . . ?
N00B Zn3 N008 97.14(18) . . ?
N007 Zn3 N008 94.65(17) . . ?
N00D Zn3 Zn2 111.50(13) . . ?
N00B Zn3 Zn2 95.76(13) . . ?
N007 Zn3 Zn2 47.09(12) . . ?
N008 Zn3 Zn2 47.91(12) . . ?
N00D Zn3 Zn1 162.73(13) . . ?
N00B Zn3 Zn1 48.71(12) . . ?
N007 Zn3 Zn1 48.73(12) . . ?
N008 Zn3 Zn1 93.90(13) . . ?
Zn2 Zn3 Zn1 59.97(3) . . ?
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 N00C 1.889(4) . ?
Fe1 N00A 1.996(4) . ?
Fe1 N00B 2.056(4) . ?
Fe1 N007 2.059(4) . ?
Fe1 Fe2 2.7008(10) . ?
Fe1 Fe3 2.7253(11) . ?
Fe2 N009 1.903(4) . ?
Fe2 N007 1.970(4) . ?
Fe2 N008 2.003(4) . ?
Fe2 N00A 2.055(4) . ?
Fe2 Fe3 2.6781(10) . ?
Fe3 N00D 1.891(5) . ?
Fe3 N00B 1.977(4) . ?
Fe3 N007 2.006(4) . ?
Fe3 N008 2.042(4) . ?
Si04 N009 1.743(4) . ?
Si04 C00L 1.866(5) . ?
Si04 C00M 1.868(6) . ?
Si04 C00K 1.897(6) . ?
Si06 N00C 1.732(4) . ?
Si06 C01C 1.873(7) . ?
Si06 C010 1.881(6) . ?
Si06 C01B 1.896(7) . ?
N007 C1 1.392(5) . ?
N007 C2A 1.392(5) . ?
N007 Zn2 1.970(4) . ?
N007 Zn3 2.006(4) . ?
N007 Zn1 2.059(4) . ?
N008 C00I 1.445(7) . ?
N008 C00P 1.499(7) . ?
N008 Zn2 2.003(4) . ?
N008 Zn3 2.042(4) . ?
N009 C00F 1.399(6) . ?
N009 Zn2 1.903(4) . ?
N00A C00E 1.445(7) . ?
N00A C011 1.482(7) . ?
N00A Zn1 1.996(4) . ?
N00A Zn2 2.055(4) . ?
N00B C00H 1.442(6) . ?
N00B C015 1.500(7) . ?
N00B Zn3 1.977(4) . ?
N00B Zn1 2.056(4) . ?
N00C C00J 1.399(6) . ?
N00C Zn1 1.889(4) . ?
N00D C00G 1.398(6) . ?
N00D Si1 1.737(5) . ?
N00D Si05 1.737(5) . ?
N00D Zn3 1.891(5) . ?
C00E C00S 1.392(8) . ?
C00E C00F 1.421(7) . ?
C00F C00T 1.399(7) . ?
C00G C00Y 1.400(8) . ?
C00G C00I 1.417(8) . ?
C00H C00Q 1.390(7) . ?
C00H C00J 1.424(7) . ?
C00I C00R 1.402(7) . ?
C00J C00W 1.397(7) . ?
C00K C016 1.526(8) . ?
C00K C014 1.536(7) . ?
C00K C00V 1.547(7) . ?
C00L H00A 0.9800 . ?
C00L H00B 0.9800 . ?
C00L H00C 0.9800 . ?
C00M H00D 0.9800 . ?
C00M H00E 0.9800 . ?
C00M H00F 0.9800 . ?
C00N C00X 1.377(9) . ?
C00N C00Q 1.383(8) . ?
C00N H00N 0.9500 . ?
C00O C00T 1.375(8) . ?
C00O C013 1.393(9) . ?
C00O H00O 0.9500 . ?
C00P C012 1.524(8) . ?
C00P C017 1.525(8) . ?
C00P H00P 1.0000 . ?
C00Q H00Q 0.9500 . ?
C00R C00Z 1.359(8) . ?
C00R H00R 0.9500 . ?
C00S C013 1.369(9) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00V H00G 0.9800 . ?
C00V H00H 0.9800 . ?
C00V H00I 0.9800 . ?
C00W C00X 1.390(8) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00Y C018 1.384(8) . ?
C00Y H00Y 0.9500 . ?
C00Z C018 1.377(9) . ?
C00Z H00Z 0.9500 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 C012 1.529(8) . ?
C011 C019 1.535(8) . ?
C011 H011 1.0000 . ?
C012 H01D 0.9900 . ?
C012 H01E 0.9900 . ?
C013 H013 0.9500 . ?
C014 H01F 0.9800 . ?
C014 H01G 0.9800 . ?
C014 H01H 0.9800 . ?
C015 C019 1.525(9) . ?
C015 C017 1.537(8) . ?
C015 H015 1.0000 . ?
C016 H01I 0.9800 . ?
C016 H01J 0.9800 . ?
C016 H01K 0.9800 . ?
C017 H01L 0.9900 . ?
C017 H01M 0.9900 . ?
C018 H018 0.9500 . ?
C019 H01N 0.9900 . ?
C019 H01O 0.9900 . ?
C01A Si1 1.863(6) . ?
C01A Si05 1.863(6) . ?
C01A H01P 0.9800 . ?
C01A H01Q 0.9800 . ?
C01A H01R 0.9800 . ?
C01A H01S 0.9800 . ?
C01A H01T 0.9800 . ?
C01A H01U 0.9800 . ?
C01B C01J 1.529(10) . ?
C01B C01K 1.533(10) . ?
C01B C01G 1.539(10) . ?
C01C H01V 0.9800 . ?
C01C H01W 0.9800 . ?
C01C H01X 0.9800 . ?
C01E Si1 1.866(7) . ?
C01E Si05 1.866(7) . ?
C01E H01Y 0.9800 . ?
C01E H 0.9800 . ?
C01E HA 0.9800 . ?
C01E HB 0.9800 . ?
C01E HC 0.9800 . ?
C01E HD 0.9800 . ?
C01G H01Z 0.9800 . ?
C01G HE 0.9800 . ?
C01G HF 0.9800 . ?
Si05 C7 1.87(3) . ?
C7 C8 1.50(2) . ?
C7 C9 1.52(4) . ?
C7 C10 1.59(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C01J H01 0.9800 . ?
C01J HG 0.9800 . ?
C01J HH 0.9800 . ?
C01K H0AA 0.9800 . ?
C01K HI 0.9800 . ?
C01K HJ 0.9800 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C4 1.3900 . ?
C2 H2 0.9500 . ?
C4 C3 1.3900 . ?
C4 H4 0.9500 . ?
C3 C5 1.3900 . ?
C3 H3 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Si1 C7A 1.94(3) . ?
C1A C4A 1.3900 . ?
C1A C3A 1.3900 . ?
C1A H1A 0.9500 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9500 . ?
C6A C2A 1.609(12) . ?
C6A H6A 0.9500 . ?
C2A C3A 1.276(12) . ?
C3A H3A 0.9500 . ?
C7A C10A 1.47(3) . ?
C7A C8A 1.57(2) . ?
C7A C9A 1.58(4) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
Zn1 Zn2 2.7008(10) . ?
Zn1 Zn3 2.7253(11) . ?
Zn2 Zn3 2.6781(10) . ?
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
C00L Si04 N009 C00F 49.8(5) . . . . ?
C00M Si04 N009 C00F 166.5(4) . . . . ?
C00K Si04 N009 C00F -75.1(5) . . . . ?
C00L Si04 N009 Zn2 -124.8(3) . . . . ?
C00M Si04 N009 Zn2 -8.0(3) . . . . ?
C00K Si04 N009 Zn2 110.3(3) . . . . ?
C00L Si04 N009 Fe2 -124.8(3) . . . . ?
C00M Si04 N009 Fe2 -8.0(3) . . . . ?
C00K Si04 N009 Fe2 110.3(3) . . . . ?
C01C Si06 N00C C00J 47.0(6) . . . . ?
C010 Si06 N00C C00J 164.4(5) . . . . ?
C01B Si06 N00C C00J -77.9(5) . . . . ?
C01C Si06 N00C Zn1 -128.4(3) . . . . ?
C010 Si06 N00C Zn1 -11.0(4) . . . . ?
C01B Si06 N00C Zn1 106.7(3) . . . . ?
C01C Si06 N00C Fe1 -128.4(3) . . . . ?
C010 Si06 N00C Fe1 -11.0(4) . . . . ?
C01B Si06 N00C Fe1 106.7(3) . . . . ?
N00A Fe1 N00C C00J 115.0(4) . . . . ?
N00B Fe1 N00C C00J 12.0(3) . . . . ?
N007 Fe1 N00C C00J -81.0(4) . . . . ?
Fe2 Fe1 N00C C00J -87.1(6) . . . . ?
Fe3 Fe1 N00C C00J -28.9(4) . . . . ?
N00A Fe1 N00C Si06 -68.8(4) . . . . ?
N00B Fe1 N00C Si06 -171.8(3) . . . . ?
N007 Fe1 N00C Si06 95.2(3) . . . . ?
Fe2 Fe1 N00C Si06 89.1(5) . . . . ?
Fe3 Fe1 N00C Si06 147.3(2) . . . . ?
N00B Fe3 N00D C00G 116.2(4) . . . . ?
N007 Fe3 N00D C00G -80.6(3) . . . . ?
N008 Fe3 N00D C00G 14.1(3) . . . . ?
Fe2 Fe3 N00D C00G -29.3(3) . . . . ?
Fe1 Fe3 N00D C00G -86.3(5) . . . . ?
N00B Fe3 N00D Si05 -67.4(4) . . . . ?
N007 Fe3 N00D Si05 95.9(3) . . . . ?
N008 Fe3 N00D Si05 -169.4(3) . . . . ?
Fe2 Fe3 N00D Si05 147.1(2) . . . . ?
Fe1 Fe3 N00D Si05 90.2(5) . . . . ?
C011 N00A C00E C00S 57.1(7) . . . . ?
Zn1 N00A C00E C00S -82.4(6) . . . . ?
Fe1 N00A C00E C00S -82.4(6) . . . . ?
Zn2 N00A C00E C00S -171.6(4) . . . . ?
Fe2 N00A C00E C00S -171.6(4) . . . . ?
C011 N00A C00E C00F -124.3(5) . . . . ?
Zn1 N00A C00E C00F 96.2(5) . . . . ?
Fe1 N00A C00E C00F 96.2(5) . . . . ?
Zn2 N00A C00E C00F 7.1(5) . . . . ?
Fe2 N00A C00E C00F 7.1(5) . . . . ?
Si04 N009 C00F C00T -10.9(8) . . . . ?
Zn2 N009 C00F C00T 164.3(4) . . . . ?
Fe2 N009 C00F C00T 164.3(4) . . . . ?
Si04 N009 C00F C00E 170.1(4) . . . . ?
Zn2 N009 C00F C00E -14.7(5) . . . . ?
Fe2 N009 C00F C00E -14.7(5) . . . . ?
C00S C00E C00F C00T 4.2(8) . . . . ?
N00A C00E C00F C00T -174.4(5) . . . . ?
C00S C00E C00F N009 -176.7(5) . . . . ?
N00A C00E C00F N009 4.6(7) . . . . ?
Si1 N00D C00G C00Y -13.2(8) . . . . ?
Si05 N00D C00G C00Y -13.2(8) . . . . ?
Zn3 N00D C00G C00Y 162.9(5) . . . . ?
Fe3 N00D C00G C00Y 162.9(5) . . . . ?
Si1 N00D C00G C00I 168.5(4) . . . . ?
Si05 N00D C00G C00I 168.5(4) . . . . ?
Zn3 N00D C00G C00I -15.4(6) . . . . ?
Fe3 N00D C00G C00I -15.4(6) . . . . ?
C015 N00B C00H C00Q 60.2(6) . . . . ?
Zn3 N00B C00H C00Q -81.2(5) . . . . ?
Fe3 N00B C00H C00Q -81.2(5) . . . . ?
Fe1 N00B C00H C00Q -171.4(4) . . . . ?
Zn1 N00B C00H C00Q -171.4(4) . . . . ?
C015 N00B C00H C00J -121.3(5) . . . . ?
Zn3 N00B C00H C00J 97.3(5) . . . . ?
Fe3 N00B C00H C00J 97.3(5) . . . . ?
Fe1 N00B C00H C00J 7.1(5) . . . . ?
Zn1 N00B C00H C00J 7.1(5) . . . . ?
N00D C00G C00I C00R -174.3(5) . . . . ?
C00Y C00G C00I C00R 7.3(8) . . . . ?
N00D C00G C00I N008 7.0(7) . . . . ?
C00Y C00G C00I N008 -171.4(5) . . . . ?
C00P N008 C00I C00R 53.6(7) . . . . ?
Zn2 N008 C00I C00R -86.5(5) . . . . ?
Fe2 N008 C00I C00R -86.5(5) . . . . ?
Zn3 N008 C00I C00R -174.1(4) . . . . ?
Fe3 N008 C00I C00R -174.1(4) . . . . ?
C00P N008 C00I C00G -127.7(5) . . . . ?
Zn2 N008 C00I C00G 92.2(5) . . . . ?
Fe2 N008 C00I C00G 92.2(5) . . . . ?
Zn3 N008 C00I C00G 4.6(5) . . . . ?
Fe3 N008 C00I C00G 4.6(5) . . . . ?
Si06 N00C C00J C00W -8.6(8) . . . . ?
Zn1 N00C C00J C00W 167.2(4) . . . . ?
Fe1 N00C C00J C00W 167.2(4) . . . . ?
Si06 N00C C00J C00H 173.2(4) . . . . ?
Zn1 N00C C00J C00H -11.0(6) . . . . ?
Fe1 N00C C00J C00H -11.0(6) . . . . ?
C00Q C00H C00J C00W 2.2(7) . . . . ?
N00B C00H C00J C00W -176.3(5) . . . . ?
C00Q C00H C00J N00C -179.4(5) . . . . ?
N00B C00H C00J N00C 2.1(7) . . . . ?
N009 Si04 C00K C016 57.7(4) . . . . ?
C00L Si04 C00K C016 -69.0(4) . . . . ?
C00M Si04 C00K C016 173.4(4) . . . . ?
N009 Si04 C00K C014 -62.9(4) . . . . ?
C00L Si04 C00K C014 170.4(4) . . . . ?
C00M Si04 C00K C014 52.8(4) . . . . ?
N009 Si04 C00K C00V 178.3(4) . . . . ?
C00L Si04 C00K C00V 51.6(5) . . . . ?
C00M Si04 C00K C00V -66.0(4) . . . . ?
C00I N008 C00P C012 -126.0(5) . . . . ?
Zn2 N008 C00P C012 10.8(6) . . . . ?
Fe2 N008 C00P C012 10.8(6) . . . . ?
Zn3 N008 C00P C012 109.1(4) . . . . ?
Fe3 N008 C00P C012 109.1(4) . . . . ?
C00I N008 C00P C017 110.3(5) . . . . ?
Zn2 N008 C00P C017 -112.8(5) . . . . ?
Fe2 N008 C00P C017 -112.8(5) . . . . ?
Zn3 N008 C00P C017 -14.5(6) . . . . ?
Fe3 N008 C00P C017 -14.5(6) . . . . ?
C00X C00N C00Q C00H -0.1(8) . . . . ?
C00J C00H C00Q C00N -1.6(8) . . . . ?
N00B C00H C00Q C00N 176.9(5) . . . . ?
C00G C00I C00R C00Z -5.2(8) . . . . ?
N008 C00I C00R C00Z 173.4(5) . . . . ?
C00F C00E C00S C013 -2.3(9) . . . . ?
N00A C00E C00S C013 176.3(5) . . . . ?
C013 C00O C00T C00F 0.1(9) . . . . ?
N009 C00F C00T C00O 177.8(5) . . . . ?
C00E C00F C00T C00O -3.2(8) . . . . ?
N00C C00J C00W C00X -179.5(5) . . . . ?
C00H C00J C00W C00X -1.3(8) . . . . ?
C00Q C00N C00X C00W 1.0(8) . . . . ?
C00J C00W C00X C00N -0.3(9) . . . . ?
N00D C00G C00Y C018 177.1(5) . . . . ?
C00I C00G C00Y C018 -4.6(8) . . . . ?
C00I C00R C00Z C018 0.2(9) . . . . ?
C00E N00A C011 C012 107.5(5) . . . . ?
Zn1 N00A C011 C012 -114.0(4) . . . . ?
Fe1 N00A C011 C012 -114.0(4) . . . . ?
Zn2 N00A C011 C012 -16.1(6) . . . . ?
Fe2 N00A C011 C012 -16.1(6) . . . . ?
C00E N00A C011 C019 -128.4(5) . . . . ?
Zn1 N00A C011 C019 10.0(6) . . . . ?
Fe1 N00A C011 C019 10.0(6) . . . . ?
Zn2 N00A C011 C019 107.9(5) . . . . ?
Fe2 N00A C011 C019 107.9(5) . . . . ?
N008 C00P C012 C011 -71.2(6) . . . . ?
C017 C00P C012 C011 52.2(6) . . . . ?
N00A C011 C012 C00P 73.9(6) . . . . ?
C019 C011 C012 C00P -52.3(6) . . . . ?
C00E C00S C013 C00O -0.9(9) . . . . ?
C00T C00O C013 C00S 2.1(9) . . . . ?
C00H N00B C015 C019 108.1(5) . . . . ?
Zn3 N00B C015 C019 -112.5(4) . . . . ?
Fe3 N00B C015 C019 -112.5(4) . . . . ?
Fe1 N00B C015 C019 -13.0(5) . . . . ?
Zn1 N00B C015 C019 -13.0(5) . . . . ?
C00H N00B C015 C017 -127.9(5) . . . . ?
Zn3 N00B C015 C017 11.6(6) . . . . ?
Fe3 N00B C015 C017 11.6(6) . . . . ?
Fe1 N00B C015 C017 111.1(5) . . . . ?
Zn1 N00B C015 C017 111.1(5) . . . . ?
N008 C00P C017 C015 72.3(7) . . . . ?
C012 C00P C017 C015 -52.1(7) . . . . ?
N00B C015 C017 C00P -71.9(7) . . . . ?
C019 C015 C017 C00P 52.8(6) . . . . ?
C00R C00Z C018 C00Y 2.5(10) . . . . ?
C00G C00Y C018 C00Z -0.2(10) . . . . ?
N00B C015 C019 C011 71.8(6) . . . . ?
C017 C015 C019 C011 -53.5(6) . . . . ?
N00A C011 C019 C015 -71.4(7) . . . . ?
C012 C011 C019 C015 53.1(6) . . . . ?
N00C Si06 C01B C01J 55.0(7) . . . . ?
C01C Si06 C01B C01J -71.6(7) . . . . ?
C010 Si06 C01B C01J 171.0(6) . . . . ?
N00C Si06 C01B C01K 175.4(5) . . . . ?
C01C Si06 C01B C01K 48.9(6) . . . . ?
C010 Si06 C01B C01K -68.6(6) . . . . ?
N00C Si06 C01B C01G -65.5(6) . . . . ?
C01C Si06 C01B C01G 168.0(5) . . . . ?
C010 Si06 C01B C01G 50.5(6) . . . . ?
C00G N00D Si05 C01A 54.7(5) . . . . ?
Fe3 N00D Si05 C01A -120.9(3) . . . . ?
C00G N00D Si05 C01E 171.6(5) . . . . ?
Fe3 N00D Si05 C01E -4.0(4) . . . . ?
C00G N00D Si05 C7 -79.6(9) . . . . ?
Fe3 N00D Si05 C7 104.8(8) . . . . ?
N00D Si05 C7 C8 58.9(19) . . . . ?
C01A Si05 C7 C8 -75.4(18) . . . . ?
C01E Si05 C7 C8 169.6(15) . . . . ?
N00D Si05 C7 C9 -176.8(12) . . . . ?
C01A Si05 C7 C9 48.9(15) . . . . ?
C01E Si05 C7 C9 -66.2(15) . . . . ?
N00D Si05 C7 C10 -54.8(11) . . . . ?
C01A Si05 C7 C10 170.9(9) . . . . ?
C01E Si05 C7 C10 55.8(12) . . . . ?
Fe2 N007 C1 C2 136.0(4) . . . . ?
Fe3 N007 C1 C2 -103.8(5) . . . . ?
Fe1 N007 C1 C2 9.3(7) . . . . ?
Fe2 N007 C1 C6 -49.8(6) . . . . ?
Fe3 N007 C1 C6 70.4(5) . . . . ?
Fe1 N007 C1 C6 -176.5(3) . . . . ?
C6 C1 C2 C4 0.0 . . . . ?
N007 C1 C2 C4 173.9(6) . . . . ?
C1 C2 C4 C3 0.0 . . . . ?
C2 C4 C3 C5 0.0 . . . . ?
C4 C3 C5 C6 0.0 . . . . ?
C3 C5 C6 C1 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
N007 C1 C6 C5 -174.5(5) . . . . ?
C00G N00D Si1 C01A 54.7(5) . . . . ?
Zn3 N00D Si1 C01A -120.9(3) . . . . ?
C00G N00D Si1 C01E 171.6(5) . . . . ?
Zn3 N00D Si1 C01E -4.0(4) . . . . ?
C00G N00D Si1 C7A -63.1(9) . . . . ?
Zn3 N00D Si1 C7A 121.3(8) . . . . ?
C3A C1A C4A C5A 0.0 . . . . ?
C1A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C2A 0.0(7) . . . . ?
C5A C6A C2A C3A -0.1(15) . . . . ?
C5A C6A C2A N007 172.2(7) . . . . ?
Zn2 N007 C2A C6A 43.2(8) . . . . ?
Zn3 N007 C2A C6A 163.4(5) . . . . ?
Zn1 N007 C2A C6A -83.4(6) . . . . ?
Zn2 N007 C2A C3A -147.1(11) . . . . ?
Zn3 N007 C2A C3A -26.9(13) . . . . ?
Zn1 N007 C2A C3A 86.2(13) . . . . ?
C6A C2A C3A C1A 0.1(17) . . . . ?
N007 C2A C3A C1A -169.4(8) . . . . ?
C4A C1A C3A C2A -0.1(10) . . . . ?
C00J N00C Zn1 N00A 115.0(4) . . . . ?
Si06 N00C Zn1 N00A -68.8(4) . . . . ?
C00J N00C Zn1 N00B 12.0(3) . . . . ?
Si06 N00C Zn1 N00B -171.8(3) . . . . ?
C00J N00C Zn1 N007 -81.0(4) . . . . ?
Si06 N00C Zn1 N007 95.2(3) . . . . ?
C00J N00C Zn1 Zn2 -87.1(6) . . . . ?
Si06 N00C Zn1 Zn2 89.1(5) . . . . ?
C00J N00C Zn1 Zn3 -28.9(4) . . . . ?
Si06 N00C Zn1 Zn3 147.3(2) . . . . ?
C00G N00D Zn3 N00B 116.2(4) . . . . ?
Si1 N00D Zn3 N00B -67.4(4) . . . . ?
C00G N00D Zn3 N007 -80.6(3) . . . . ?
Si1 N00D Zn3 N007 95.9(3) . . . . ?
C00G N00D Zn3 N008 14.1(3) . . . . ?
Si1 N00D Zn3 N008 -169.4(3) . . . . ?
C00G N00D Zn3 Zn2 -29.3(3) . . . . ?
Si1 N00D Zn3 Zn2 147.1(2) . . . . ?
C00G N00D Zn3 Zn1 -86.3(5) . . . . ?
Si1 N00D Zn3 Zn1 90.2(5) . . . . ?
