# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_co
_database_code_depnum_ccdc_archive 'CCDC 2132630'
loop_
_audit_author_name
_audit_author_address
'Qian Zhou'
;Changchun University of Science and Technology
China
;
_audit_update_record             
;
2022-01-05 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT975_co                  
;
PROBLEM: Check Calcd Resid. Dens.  0.68Ang From O3      .       2.27 eA-3
RESPONSE: The alert arises due to ineffective absorption corrections. 
;
_vrf_PLAT975_co_2                
;
PROBLEM: Check Calcd Resid. Dens.  0.72Ang From O15     .       2.14 eA-3
RESPONSE: The alert arises due to ineffective absorption corrections. 
;
_vrf_PLAT342_co                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.04 Ang.
RESPONSE: The alert is caused by disordered structure.
;
_vrf_PLAT420_co                  
;
PROBLEM: D-H Bond Without Acceptor  O4       --H4B      .     Please Check
RESPONSE: No acceptor atoms present in structure.
;
_vrf_PLAT975_co_3                
;
PROBLEM: Check Calcd Resid. Dens.  0.74Ang From O14     .       1.70 eA-3
RESPONSE: The alert arises due to ineffective absorption corrections. 
;
_vrf_PLAT975_co_4                
;
PROBLEM: Check Calcd Resid. Dens.  0.66Ang From O15     .       1.61 eA-3
RESPONSE: The alert arises due to ineffective absorption corrections. 
;
_vrf_PLAT975_co_5                
;
PROBLEM: Check Calcd Resid. Dens.  0.72Ang From O10     .       1.54 eA-3
RESPONSE: The alert arises due to ineffective absorption corrections. 
;
# Added during the CSD deposition process: ??? 05 ?? 2022 01:06 ??
# end Validation Reply Form

_audit_creation_date             2021-09-24
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Co2(btbu)4(H2O)2(SiW12O40)]'
_chemical_formula_moiety         'C32 H52 Co2 N24 O42 Si W12'
_chemical_formula_sum            'C32 H52 Co2 N24 O42 Si W12'
_chemical_formula_weight         3797.12
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   12.407(10)
_cell_length_b                   16.723(13)
_cell_length_c                   17.478(14)
_cell_angle_alpha                90
_cell_angle_beta                 102.562(14)
_cell_angle_gamma                90
_cell_volume                     3540(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3064
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   0.108
_shelx_estimated_absorpt_T_min   0.086
_exptl_absorpt_coefficient_mu    19.990
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    3.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20195
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.407
_diffrn_reflns_theta_min         1.705
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           45.0
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5243
_reflns_number_total             6391
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.885
_refine_diff_density_min         -1.781
_refine_diff_density_rms         0.351
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         6391
_refine_ls_number_restraints     617
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+215.9567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1386
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C16-C14_$1 = C16-C15
 1.5 with sigma of 0.01
 C12-C13
 1.5 with sigma of 0.01
 C8_$2-C1
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C6, W1, O10, O13, O7, O9, W4, W5, Si1, O12, O23, O17, O8, O14, O20, O15, O2,
 O5, O21, W2, W6, W3, O1, O16, O3, O19, O22, O6, O18, O11, Co07, O4, N1, N2, N3,
  N4, C11, C2, C7, C5, C9, C3, C4, N9, N6, N7, N10, N11, N12, N5, N8, C10, C12,
 C15, C17, C8, C14, C13, C16, C18, C1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: O2(0.5) O9(0.5) O5(0.5) O21(0.5) H14A(0.5) H14B(0.5) H14C(0.5)
 H14D(0.5) C15(0.5) H15A(0.5) H15B(0.5) C16(0.5) H16A(0.5) H16B(0.5) C17(0.5)
 H17A(0.5) H17B(0.5) C18(0.5) H18A(0.5) H18B(0.5)
6.a Rotating group:
 O4(H4A,H4B)
6.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B), C1(H1A,H1B),
 C14(H14A,H14B), C14(H14C,H14D), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
  C18(H18A,H18B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
W1 W 0.58502(8) 0.33334(5) 0.40628(5) 0.0298(2) Uani 1 1 d . . . . .
W2 W 0.36724(7) 0.47237(6) 0.65561(5) 0.0307(2) Uani 1 1 d . . . . .
W3 W 0.69742(7) 0.61762(6) 0.62799(5) 0.0318(2) Uani 1 1 d . . . . .
W4 W 0.43937(8) 0.30446(5) 0.55597(6) 0.0306(2) Uani 1 1 d . . . . .
W5 W 0.78291(7) 0.45681(6) 0.52641(6) 0.0316(2) Uani 1 1 d . . . . .
W6 W 0.64626(8) 0.41877(6) 0.67975(5) 0.0330(2) Uani 1 1 d . . . . .
Co07 Co 0.1623(2) 0.47835(16) 0.78926(16) 0.0257(6) Uani 1 1 d . . . . .
Si1 Si 0.500000 0.500000 0.500000 0.0259(16) Uani 1 2 d S . P . .
O1 O 0.2998(13) 0.4609(10) 0.7281(9) 0.041(2) Uani 1 1 d . . . . .
O4 O 0.2415(13) 0.3765(9) 0.8552(9) 0.040(3) Uani 1 1 d . . . . .
H4A H 0.194437 0.339240 0.853444 0.060 Uiso 1 1 d R U . . .
H4B H 0.259999 0.388979 0.903389 0.060 Uiso 1 1 d R U . . .
N1 N 0.0745(15) 0.3904(11) 0.7135(11) 0.036(3) Uani 1 1 d . . . . .
N2 N 0.1233(17) 0.5845(12) 0.7242(11) 0.041(3) Uani 1 1 d . . . . .
N3 N 0.0284(17) 0.4921(12) 0.8483(12) 0.045(3) Uani 1 1 d . . . . .
N4 N 0.2748(16) 0.5426(11) 0.8775(11) 0.037(3) Uani 1 1 d . . . . .
N5 N 0.3667(17) 0.5765(11) 0.9930(11) 0.037(4) Uani 1 1 d . . . . .
N6 N -0.0311(17) 0.2847(12) 0.6838(11) 0.038(3) Uani 1 1 d . . . . .
O6 O 0.5637(16) 0.6562(13) 0.6454(11) 0.061(4) Uani 1 1 d . . . . .
N7 N 0.0657(16) 0.6691(12) 0.6291(11) 0.036(3) Uani 1 1 d . . . . .
N8 N 0.4409(19) 0.5783(15) 0.9512(12) 0.057(6) Uani 1 1 d . . . . .
O8 O 0.9164(15) 0.4359(11) 0.5397(11) 0.053(3) Uani 1 1 d . . . . .
O10 O 0.5349(16) 0.2839(12) 0.4862(11) 0.062(3) Uani 1 1 d . . . . .
O12 O 0.3616(14) 0.3625(11) 0.6159(11) 0.055(3) Uani 1 1 d . . . . .
O14 O 0.7875(15) 0.5578(11) 0.5772(11) 0.055(3) Uani 1 1 d . . . . .
O16 O 0.5134(15) 0.4530(11) 0.7065(11) 0.057(2) Uani 1 1 d . . . . .
O18 O 0.7910(16) 0.6725(12) 0.6888(11) 0.063(4) Uani 1 1 d . . . . .
C2 C 0.0640(19) 0.5945(15) 0.6510(13) 0.038(3) Uani 1 1 d . U . . .
H2 H 0.026636 0.553776 0.619943 0.046 Uiso 1 1 calc R U . . .
N9 N 0.0559(19) 0.2726(13) 0.6466(13) 0.049(5) Uani 1 1 d . . . . .
C3 C 0.268(2) 0.5581(13) 0.9492(13) 0.037(4) Uani 1 1 d . . . . .
H3 H 0.202695 0.556659 0.967417 0.044 Uiso 1 1 calc R U . . .
O20 O 0.7474(17) 0.4090(11) 0.6157(12) 0.062(3) Uani 1 1 d . . . . .
O22 O 0.6836(16) 0.5284(11) 0.6901(11) 0.057(3) Uani 1 1 d . . . . .
O23 O 0.5712(15) 0.3273(12) 0.6351(12) 0.061(3) Uani 1 1 d . . . . .
O3 O 0.3902(16) 0.5818(11) 0.6617(10) 0.054(3) Uani 1 1 d . . . . .
N10 N 0.132(2) 0.7151(13) 0.6872(12) 0.052(5) Uani 1 1 d . . . . .
C4 C 0.384(2) 0.5548(15) 0.8794(14) 0.045(5) Uani 1 1 d . . . . .
H4 H 0.415421 0.547746 0.836345 0.054 Uiso 1 1 calc R U . . .
C5 C -0.039(2) 0.5522(18) 0.8406(17) 0.058(6) Uani 1 1 d . . . . .
H5 H -0.037575 0.595314 0.807211 0.070 Uiso 1 1 calc R U . . .
O13 O 0.7190(17) 0.3608(11) 0.4717(12) 0.064(3) Uani 1 1 d . . . . .
O7 O 0.6196(18) 0.2551(11) 0.3599(10) 0.063(5) Uani 1 1 d . . . . .
O15 O 0.7541(16) 0.5089(11) 0.4294(11) 0.059(3) Uani 1 1 d . . . . .
C6 C 0.113(2) 0.3374(15) 0.6709(15) 0.045(5) Uani 1 1 d . . . . .
H6 H 0.180945 0.345788 0.657832 0.054 Uiso 1 1 calc R U . . .
O2 O 0.616(3) 0.498(2) 0.561(2) 0.061(2) Uani 0.5 1 d . . P . .
O17 O 0.4139(14) 0.2105(11) 0.5789(12) 0.057(4) Uani 1 1 d . . . . .
C7 C 0.161(2) 0.6591(15) 0.7400(16) 0.053(7) Uani 1 1 d . . . . .
H7 H 0.206374 0.671061 0.788199 0.064 Uiso 1 1 calc R U . . .
C8 C 0.392(2) 0.5954(17) 1.0748(15) 0.062(8) Uani 1 1 d . . . . .
H8A H 0.420841 0.547829 1.103948 0.075 Uiso 1 1 calc R U . . .
H8B H 0.323921 0.609720 1.090295 0.075 Uiso 1 1 calc R U . . .
C9 C -0.010(2) 0.4454(18) 0.8992(17) 0.055(6) Uani 1 1 d . . . . .
H9 H 0.022850 0.397275 0.917765 0.066 Uiso 1 1 calc R U . . .
C10 C -0.118(2) 0.2245(16) 0.6800(15) 0.051(5) Uani 1 1 d . . . . .
H10A H -0.173357 0.245718 0.705782 0.061 Uiso 1 1 calc R U . . .
H10B H -0.085561 0.177882 0.709468 0.061 Uiso 1 1 calc R U . . .
O9 O 0.469(3) 0.410(2) 0.469(2) 0.056(3) Uani 0.5 1 d . . P . .
C11 C -0.0173(18) 0.3542(14) 0.7193(12) 0.034(4) Uani 1 1 d . . . . .
H11 H -0.067613 0.375847 0.745935 0.040 Uiso 1 1 calc R U . . .
O19 O 0.7172(15) 0.3829(11) 0.7638(11) 0.057(3) Uani 1 1 d . . . . .
O5 O 0.408(3) 0.533(2) 0.543(2) 0.057(4) Uani 0.5 1 d . . P . .
O21 O 0.511(2) 0.5575(19) 0.427(2) 0.040(5) Uani 0.5 1 d . . P . .
C12 C 0.019(2) 0.7059(17) 0.5556(15) 0.060(5) Uani 1 1 d D . . . .
H12A H -0.002514 0.663934 0.516994 0.071 Uiso 1 1 calc R U . . .
H12B H 0.076140 0.737153 0.539708 0.071 Uiso 1 1 calc R U . . .
N11 N -0.110(2) 0.5445(16) 0.8856(15) 0.070(6) Uani 1 1 d . . . . .
N12 N -0.099(2) 0.4729(16) 0.9206(15) 0.065(6) Uani 1 1 d . . . . .
C13 C -0.079(2) 0.7590(15) 0.5528(16) 0.054(5) Uani 1 1 d D . . . .
H13A H -0.131550 0.734447 0.579252 0.065 Uiso 1 1 calc R U . . .
H13B H -0.115439 0.770888 0.499127 0.065 Uiso 1 1 calc R U . . .
C1 C -0.027(2) 0.8382(16) 0.5977(19) 0.066(7) Uani 1 1 d D U . . .
H1A H -0.012330 0.829863 0.653909 0.079 Uiso 1 1 calc R U . . .
H1B H 0.042120 0.851351 0.583180 0.079 Uiso 1 1 calc R U . . .
O11 O 0.6722(16) 0.6840(13) 0.5357(11) 0.062(4) Uani 1 1 d . . . . .
C14 C -0.173(2) 0.1982(19) 0.5993(16) 0.064(8) Uani 1 1 d . . . . .
H14A H -0.123142 0.163333 0.579482 0.076 Uiso 0.5 1 calc R U P A 1
H14B H -0.185770 0.244962 0.565760 0.076 Uiso 0.5 1 calc R U P A 1
H14C H -0.120924 0.196545 0.565462 0.076 Uiso 0.5 1 calc R U P B 2
H14D H -0.232582 0.234637 0.576853 0.076 Uiso 0.5 1 calc R U P B 2
C15 C -0.232(5) 0.574(3) 0.872(4) 0.057(9) Uani 0.5 1 d D . P C 1
H15A H -0.266227 0.576161 0.816300 0.069 Uiso 0.5 1 calc R U P C 1
H15B H -0.276079 0.539106 0.897790 0.069 Uiso 0.5 1 calc R U P C 1
C16 C -0.219(3) 0.655(3) 0.908(5) 0.078(18) Uani 0.5 1 d D . P C 1
H16A H -0.170627 0.686740 0.882852 0.093 Uiso 0.5 1 calc R U P C 1
H16B H -0.183414 0.650320 0.963060 0.093 Uiso 0.5 1 calc R U P C 1
C17 C -0.175(6) 0.629(4) 0.884(5) 0.078(16) Uani 0.5 1 d . . P C 2
H17A H -0.138306 0.663313 0.926303 0.093 Uiso 0.5 1 calc R U P C 2
H17B H -0.177062 0.656661 0.834475 0.093 Uiso 0.5 1 calc R U P C 2
C18 C -0.279(6) 0.611(5) 0.891(6) 0.09(2) Uani 0.5 1 d . . P C 2
H18A H -0.278244 0.578595 0.937359 0.114 Uiso 0.5 1 calc R U P C 2
H18B H -0.320847 0.584235 0.845325 0.114 Uiso 0.5 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
W1 O6 1.878(19) 3_666 ?
W1 O10 1.844(19) . ?
W1 O3 1.918(18) 3_666 ?
W1 O13 1.859(19) . ?
W1 O7 1.644(17) . ?
W1 O9 2.38(4) . ?
W1 O5 2.41(4) 3_666 ?
W2 O1 1.675(16) . ?
W2 O12 1.960(18) . ?
W2 O16 1.866(18) . ?
W2 O3 1.851(18) . ?
W2 O15 1.897(17) 3_666 ?
W2 O5 2.37(4) . ?
W2 O21 2.36(3) 3_666 ?
W3 O6 1.866(19) . ?
W3 O14 1.862(18) . ?
W3 O18 1.669(18) . ?
W3 O22 1.875(19) . ?
W3 O2 2.42(4) . ?
W3 O9 2.41(4) 3_666 ?
W3 O11 1.927(18) . ?
W4 O10 1.908(19) . ?
W4 O12 1.847(18) . ?
W4 O23 1.936(19) . ?
W4 O17 1.668(18) . ?
W4 O9 2.41(4) . ?
W4 O21 2.39(3) 3_666 ?
W4 O11 1.886(19) 3_666 ?
W5 O8 1.659(18) . ?
W5 O14 1.904(18) . ?
W5 O20 1.890(19) . ?
W5 O13 1.947(19) . ?
W5 O15 1.870(18) . ?
W5 O2 2.38(4) . ?
W5 O5 2.42(4) 3_666 ?
W6 O16 1.897(18) . ?
W6 O20 1.861(19) . ?
W6 O22 1.890(19) . ?
W6 O23 1.872(19) . ?
W6 O2 2.42(4) . ?
W6 O19 1.652(18) . ?
W6 O21 2.42(3) 3_666 ?
Co07 O1 2.220(17) . ?
Co07 O4 2.168(15) . ?
Co07 N1 2.116(18) . ?
Co07 N2 2.11(2) . ?
Co07 N3 2.15(2) . ?
Co07 N4 2.132(19) . ?
Si1 O2 1.60(3) 3_666 ?
Si1 O2 1.60(3) . ?
Si1 O9 1.61(3) . ?
Si1 O9 1.61(3) 3_666 ?
Si1 O5 1.59(3) 3_666 ?
Si1 O5 1.59(3) . ?
Si1 O21 1.63(3) . ?
Si1 O21 1.63(3) 3_666 ?
O4 H4A 0.8501 . ?
O4 H4B 0.8499 . ?
N1 C6 1.31(3) . ?
N1 C11 1.31(3) . ?
N2 C2 1.34(3) . ?
N2 C7 1.34(3) . ?
N3 C5 1.30(3) . ?
N3 C9 1.35(3) . ?
N4 C3 1.30(3) . ?
N4 C4 1.36(3) . ?
N5 N8 1.29(3) . ?
N5 C3 1.33(3) . ?
N5 C8 1.43(3) . ?
N6 N9 1.39(3) . ?
N6 C10 1.46(3) . ?
N6 C11 1.31(3) . ?
N7 C2 1.31(3) . ?
N7 N10 1.39(3) . ?
N7 C12 1.43(3) . ?
N8 C4 1.36(3) . ?
C2 H2 0.9300 . ?
N9 C6 1.31(3) . ?
C3 H3 0.9300 . ?
N10 C7 1.31(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C5 N11 1.31(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C1 1.494(10) 4_676 ?
C9 H9 0.9300 . ?
C9 N12 1.31(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C14 1.50(3) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.495(10) . ?
N11 N12 1.34(3) . ?
N11 C15 1.56(6) . ?
N11 C17 1.62(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C1 1.60(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C14 H14D 0.9700 . ?
C14 C16 1.500(10) 2_446 ?
C14 C18 1.59(8) 2_446 ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.500(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.36(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?

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
O6 W1 O3 84.6(8) 3_666 3_666 ?
O6 W1 O9 62.6(11) 3_666 . ?
O6 W1 O5 92.5(11) 3_666 3_666 ?
O10 W1 O6 87.1(8) . 3_666 ?
O10 W1 O3 158.0(8) . 3_666 ?
O10 W1 O13 92.7(9) . . ?
O10 W1 O9 63.5(11) . . ?
O10 W1 O5 97.3(11) . 3_666 ?
O3 W1 O9 94.6(11) 3_666 . ?
O3 W1 O5 62.8(10) 3_666 3_666 ?
O13 W1 O6 157.9(9) . 3_666 ?
O13 W1 O3 87.5(8) . 3_666 ?
O13 W1 O9 97.7(11) . . ?
O13 W1 O5 65.6(11) . 3_666 ?
O7 W1 O6 99.9(10) . 3_666 ?
O7 W1 O10 100.6(9) . . ?
O7 W1 O3 100.9(9) . 3_666 ?
O7 W1 O13 101.9(10) . . ?
O7 W1 O9 155.4(12) . . ?
O7 W1 O5 158.7(12) . 3_666 ?
O9 W1 O5 45.5(12) . 3_666 ?
O1 W2 O12 100.1(8) . . ?
O1 W2 O16 102.3(8) . . ?
O1 W2 O3 99.6(8) . . ?
O1 W2 O15 99.8(8) . 3_666 ?
O1 W2 O5 155.9(10) . . ?
O1 W2 O21 158.5(9) . 3_666 ?
O12 W2 O5 95.9(11) . . ?
O12 W2 O21 64.1(10) . 3_666 ?
O16 W2 O12 87.8(8) . . ?
O16 W2 O15 157.7(9) . 3_666 ?
O16 W2 O5 96.3(11) . . ?
O16 W2 O21 64.4(10) . 3_666 ?
O3 W2 O12 160.1(8) . . ?
O3 W2 O16 91.3(8) . . ?
O3 W2 O15 88.1(8) . 3_666 ?
O3 W2 O5 64.4(11) . . ?
O3 W2 O21 97.6(10) . 3_666 ?
O15 W2 O12 85.2(8) 3_666 . ?
O15 W2 O5 63.5(11) 3_666 . ?
O15 W2 O21 93.6(10) 3_666 3_666 ?
O21 W2 O5 45.5(11) 3_666 . ?
O6 W3 O22 89.1(8) . . ?
O6 W3 O2 94.2(11) . . ?
O6 W3 O9 61.9(11) . 3_666 ?
O6 W3 O11 87.1(8) . . ?
O14 W3 O6 155.6(9) . . ?
O14 W3 O22 89.4(8) . . ?
O14 W3 O2 63.7(11) . . ?
O14 W3 O9 94.0(10) . 3_666 ?
O14 W3 O11 85.2(8) . . ?
O18 W3 O6 103.1(10) . . ?
O18 W3 O14 101.1(9) . . ?
O18 W3 O22 102.0(9) . . ?
O18 W3 O2 156.9(11) . . ?
O18 W3 O9 157.5(11) . 3_666 ?
O18 W3 O11 100.3(10) . . ?
O22 W3 O2 62.6(11) . . ?
O22 W3 O9 94.7(11) . 3_666 ?
O22 W3 O11 157.6(9) . . ?
O9 W3 O2 45.5(12) 3_666 . ?
O11 W3 O2 95.7(11) . . ?
O11 W3 O9 64.2(11) . 3_666 ?
O10 W4 O23 86.9(8) . . ?
O10 W4 O9 62.0(10) . . ?
O10 W4 O21 94.2(10) . 3_666 ?
O12 W4 O10 158.7(9) . . ?
O12 W4 O23 87.5(8) . . ?
O12 W4 O9 98.1(11) . . ?
O12 W4 O21 64.8(9) . 3_666 ?
O12 W4 O11 92.9(8) . 3_666 ?
O23 W4 O9 94.9(11) . . ?
O23 W4 O21 64.2(10) . 3_666 ?
O17 W4 O10 99.2(9) . . ?
O17 W4 O12 102.1(9) . . ?
O17 W4 O23 100.9(9) . . ?
O17 W4 O9 154.8(11) . . ?
O17 W4 O21 159.4(11) . 3_666 ?
O17 W4 O11 99.1(9) . 3_666 ?
O21 W4 O9 45.6(11) 3_666 . ?
O11 W4 O10 85.3(8) 3_666 . ?
O11 W4 O23 159.5(9) 3_666 . ?
O11 W4 O9 64.7(11) 3_666 . ?
O11 W4 O21 97.5(10) 3_666 3_666 ?
O8 W5 O14 101.2(9) . . ?
O8 W5 O20 101.5(9) . . ?
O8 W5 O13 100.5(9) . . ?
O8 W5 O15 102.3(9) . . ?
O8 W5 O2 157.1(11) . . ?
O8 W5 O5 157.5(10) . 3_666 ?
O14 W5 O13 158.2(8) . . ?
O14 W5 O2 64.1(11) . . ?
O14 W5 O5 95.5(10) . 3_666 ?
O20 W5 O14 88.8(8) . . ?
O20 W5 O13 85.0(9) . . ?
O20 W5 O2 62.5(11) . . ?
O20 W5 O5 93.7(11) . 3_666 ?
O13 W5 O2 94.7(11) . . ?
O13 W5 O5 64.2(11) . 3_666 ?
O15 W5 O14 89.5(8) . . ?
O15 W5 O20 156.0(9) . . ?
O15 W5 O13 87.8(8) . . ?
O15 W5 O2 95.3(11) . . ?
O15 W5 O5 62.7(10) . 3_666 ?
O2 W5 O5 45.4(12) . 3_666 ?
O16 W6 O2 93.7(11) . . ?
O16 W6 O21 62.8(9) . 3_666 ?
O20 W6 O16 155.5(9) . . ?
O20 W6 O22 87.7(8) . . ?
O20 W6 O23 91.0(9) . . ?
O20 W6 O2 62.1(11) . . ?
O20 W6 O21 94.9(10) . 3_666 ?
O22 W6 O16 83.8(8) . . ?
O22 W6 O2 62.5(11) . . ?
O22 W6 O21 93.1(10) . 3_666 ?
O23 W6 O16 88.2(8) . . ?
O23 W6 O22 157.3(9) . . ?
O23 W6 O2 97.0(11) . . ?
O23 W6 O21 64.4(10) . 3_666 ?
O19 W6 O16 102.4(9) . . ?
O19 W6 O20 101.8(9) . . ?
O19 W6 O22 101.2(9) . . ?
O19 W6 O23 101.2(9) . . ?
O19 W6 O2 155.9(11) . . ?
O19 W6 O21 158.3(10) . 3_666 ?
O21 W6 O2 45.7(11) 3_666 . ?
O4 Co07 O1 81.1(6) . . ?
N1 Co07 O1 87.2(7) . . ?
N1 Co07 O4 84.2(7) . . ?
N1 Co07 N3 91.7(8) . . ?
N1 Co07 N4 166.0(7) . . ?
N2 Co07 O1 87.8(7) . . ?
N2 Co07 O4 166.6(7) . . ?
N2 Co07 N1 102.8(7) . . ?
N2 Co07 N3 93.3(8) . . ?
N2 Co07 N4 90.2(7) . . ?
N3 Co07 O1 178.6(7) . . ?
N3 Co07 O4 97.9(7) . . ?
N4 Co07 O1 87.9(7) . . ?
N4 Co07 O4 82.1(7) . . ?
N4 Co07 N3 92.9(8) . . ?
O2 Si1 O2 180.0 3_666 . ?
O2 Si1 O9 109(2) . . ?
O2 Si1 O9 71(2) . 3_666 ?
O2 Si1 O9 109(2) 3_666 3_666 ?
O2 Si1 O9 71(2) 3_666 . ?
O2 Si1 O21 108.9(18) 3_666 3_666 ?
O2 Si1 O21 108.9(18) . . ?
O2 Si1 O21 71.1(18) . 3_666 ?
O2 Si1 O21 71.1(18) 3_666 . ?
O9 Si1 O9 180.0 . 3_666 ?
O9 Si1 O21 109.9(18) . . ?
O9 Si1 O21 70.1(18) 3_666 . ?
O9 Si1 O21 70.1(18) . 3_666 ?
O9 Si1 O21 109.9(18) 3_666 3_666 ?
O5 Si1 O2 109(2) 3_666 3_666 ?
O5 Si1 O2 109(2) . . ?
O5 Si1 O2 71(2) . 3_666 ?
O5 Si1 O2 71(2) 3_666 . ?
O5 Si1 O9 109(2) 3_666 3_666 ?
O5 Si1 O9 109(2) . . ?
O5 Si1 O9 71(2) . 3_666 ?
O5 Si1 O9 71(2) 3_666 . ?
O5 Si1 O5 180(3) . 3_666 ?
O5 Si1 O21 110.8(17) 3_666 3_666 ?
O5 Si1 O21 69.2(17) 3_666 . ?
O5 Si1 O21 110.8(17) . . ?
O5 Si1 O21 69.2(17) . 3_666 ?
O21 Si1 O21 180.0 3_666 . ?
W2 O1 Co07 155.7(10) . . ?
Co07 O4 H4A 109.2 . . ?
Co07 O4 H4B 109.2 . . ?
H4A O4 H4B 104.5 . . ?
C6 N1 Co07 128.5(17) . . ?
C6 N1 C11 99(2) . . ?
C11 N1 Co07 127.5(16) . . ?
C2 N2 Co07 129.3(16) . . ?
C7 N2 Co07 130.3(17) . . ?
C7 N2 C2 100(2) . . ?
C5 N3 Co07 125.6(19) . . ?
C5 N3 C9 102(2) . . ?
C9 N3 Co07 132.7(18) . . ?
C3 N4 Co07 128.8(17) . . ?
C3 N4 C4 103(2) . . ?
C4 N4 Co07 125.7(16) . . ?
N8 N5 C3 111(2) . . ?
N8 N5 C8 122(2) . . ?
C3 N5 C8 127(2) . . ?
N9 N6 C10 121(2) . . ?
C11 N6 N9 108.4(19) . . ?
C11 N6 C10 131(2) . . ?
W3 O6 W1 140.3(11) . 3_666 ?
C2 N7 N10 111.0(19) . . ?
C2 N7 C12 130(2) . . ?
N10 N7 C12 119(2) . . ?
N5 N8 C4 103(2) . . ?
W1 O10 W4 139.7(11) . . ?
W4 O12 W2 135.3(10) . . ?
W3 O14 W5 137.6(10) . . ?
W2 O16 W6 137.8(11) . . ?
N2 C2 H2 124.5 . . ?
N7 C2 N2 111(2) . . ?
N7 C2 H2 124.5 . . ?
C6 N9 N6 99(2) . . ?
N4 C3 N5 111(2) . . ?
N4 C3 H3 124.7 . . ?
N5 C3 H3 124.7 . . ?
W6 O20 W5 140.2(11) . . ?
W3 O22 W6 140.1(10) . . ?
W6 O23 W4 136.5(11) . . ?
W2 O3 W1 137.7(10) . 3_666 ?
C7 N10 N7 98(2) . . ?
N4 C4 N8 113(2) . . ?
N4 C4 H4 123.7 . . ?
N8 C4 H4 123.7 . . ?
N3 C5 H5 124.3 . . ?
N3 C5 N11 111(3) . . ?
N11 C5 H5 124.3 . . ?
W1 O13 W5 136.1(11) . . ?
W5 O15 W2 138.5(11) . 3_666 ?
N1 C6 N9 120(2) . . ?
N1 C6 H6 119.9 . . ?
N9 C6 H6 119.9 . . ?
W5 O2 W3 94.0(12) . . ?
W5 O2 W6 94.6(13) . . ?
W6 O2 W3 94.1(13) . . ?
Si1 O2 W3 122(2) . . ?
Si1 O2 W5 123(2) . . ?
Si1 O2 W6 122(2) . . ?
N2 C7 H7 120.2 . . ?
N10 C7 N2 120(2) . . ?
N10 C7 H7 120.2 . . ?
N5 C8 H8A 108.6 . . ?
N5 C8 H8B 108.6 . . ?
N5 C8 C1 115(2) . 4_676 ?
H8A C8 H8B 107.5 . . ?
C1 C8 H8A 108.6 4_676 . ?
C1 C8 H8B 108.6 4_676 . ?
N3 C9 H9 122.4 . . ?
N12 C9 N3 115(3) . . ?
N12 C9 H9 122.4 . . ?
N6 C10 H10A 108.4 . . ?
N6 C10 H10B 108.4 . . ?
N6 C10 C14 115(2) . . ?
H10A C10 H10B 107.5 . . ?
C14 C10 H10A 108.4 . . ?
C14 C10 H10B 108.4 . . ?
W1 O9 W3 94.7(12) . 3_666 ?
W1 O9 W4 94.7(13) . . ?
W4 O9 W3 94.5(12) . 3_666 ?
Si1 O9 W1 122(2) . . ?
Si1 O9 W3 122(2) . 3_666 ?
Si1 O9 W4 122.1(19) . . ?
N1 C11 H11 123.3 . . ?
N6 C11 N1 113(2) . . ?
N6 C11 H11 123.3 . . ?
W1 O5 W5 94.0(12) 3_666 3_666 ?
W2 O5 W1 94.9(12) . 3_666 ?
W2 O5 W5 94.8(12) . 3_666 ?
Si1 O5 W1 122(2) . 3_666 ?
Si1 O5 W2 123(2) . . ?
Si1 O5 W5 121(2) . 3_666 ?
W2 O21 W4 95.6(11) 3_666 3_666 ?
W2 O21 W6 94.6(12) 3_666 3_666 ?
W4 O21 W6 94.7(11) 3_666 3_666 ?
Si1 O21 W2 121.8(16) . 3_666 ?
Si1 O21 W4 122.3(18) . 3_666 ?
Si1 O21 W6 120.9(16) . 3_666 ?
N7 C12 H12A 108.1 . . ?
N7 C12 H12B 108.1 . . ?
N7 C12 C13 117(2) . . ?
H12A C12 H12B 107.3 . . ?
C13 C12 H12A 108.1 . . ?
C13 C12 H12B 108.1 . . ?
C5 N11 N12 110(2) . . ?
C5 N11 C15 129(3) . . ?
C5 N11 C17 107(3) . . ?
N12 N11 C15 111(3) . . ?
N12 N11 C17 143(3) . . ?
C9 N12 N11 101(2) . . ?
C12 C13 H13A 111.0 . . ?
C12 C13 H13B 111.0 . . ?
C12 C13 C1 104(2) . . ?
H13A C13 H13B 109.0 . . ?
C1 C13 H13A 111.0 . . ?
C1 C13 H13B 111.0 . . ?
C8 C1 C13 108(2) 4_575 . ?
C8 C1 H1A 110.1 4_575 . ?
C8 C1 H1B 110.1 4_575 . ?
C13 C1 H1A 110.1 . . ?
C13 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
W4 O11 W3 136.5(12) 3_666 . ?
C10 C14 H14A 108.2 . . ?
C10 C14 H14B 108.2 . . ?
C10 C14 H14C 110.5 . . ?
C10 C14 H14D 110.5 . . ?
C10 C14 C16 116(4) . 2_446 ?
C10 C14 C18 106(4) . 2_446 ?
H14A C14 H14B 107.4 . . ?
H14C C14 H14D 108.7 . . ?
C16 C14 H14A 108.2 2_446 . ?
C16 C14 H14B 108.2 2_446 . ?
C16 C14 C18 39(3) 2_446 2_446 ?
C18 C14 H14C 110.5 2_446 . ?
C18 C14 H14D 110.5 2_446 . ?
N11 C15 H15A 111.4 . . ?
N11 C15 H15B 111.4 . . ?
H15A C15 H15B 109.3 . . ?
C16 C15 N11 102(3) . . ?
C16 C15 H15A 111.4 . . ?
C16 C15 H15B 111.4 . . ?
C14 C16 H16A 109.1 2_456 . ?
C14 C16 H16B 109.1 2_456 . ?
C15 C16 C14 113(4) . 2_456 ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
N11 C17 H17A 110.5 . . ?
N11 C17 H17B 110.5 . . ?
H17A C17 H17B 108.7 . . ?
C18 C17 N11 106(6) . . ?
C18 C17 H17A 110.5 . . ?
C18 C17 H17B 110.5 . . ?
C14 C18 H18A 111.6 2_456 . ?
C14 C18 H18B 111.6 2_456 . ?
C17 C18 H18A 111.6 . . ?
C17 C18 H18B 111.6 . . ?
H18A C18 H18B 109.4 . . ?

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
Co07 N1 C6 N9 158.9(19) . . . . ?
Co07 N1 C11 N6 -156.4(15) . . . . ?
Co07 N2 C2 N7 -174.9(16) . . . . ?
Co07 N2 C7 N10 174(2) . . . . ?
Co07 N3 C5 N11 -178(2) . . . . ?
Co07 N3 C9 N12 -177(2) . . . . ?
Co07 N4 C3 N5 160.3(15) . . . . ?
Co07 N4 C4 N8 -163.5(17) . . . . ?
O1 W2 O16 W6 155.7(15) . . . . ?
O1 W2 O3 W1 -155.6(15) . . . 3_666 ?
N3 C5 N11 N12 -6(4) . . . . ?
N3 C5 N11 C15 -148(3) . . . . ?
N3 C5 N11 C17 170(4) . . . . ?
N3 C9 N12 N11 -5(4) . . . . ?
N5 N8 C4 N4 3(3) . . . . ?
N6 N9 C6 N1 -4(3) . . . . ?
N6 C10 C14 C16 -163(3) . . . 2_446 ?
N6 C10 C14 C18 156(3) . . . 2_446 ?
O6 W1 O10 W4 -57.0(18) 3_666 . . . ?
O6 W1 O13 W5 -12(3) 3_666 . . . ?
O6 W3 O14 W5 -35(3) . . . . ?
O6 W3 O22 W6 104.0(17) . . . . ?
N7 N10 C7 N2 1(3) . . . . ?
N7 C12 C13 C1 74(3) . . . . ?
N8 N5 C3 N4 4(3) . . . . ?
N8 N5 C8 C1 37(4) . . . 4_676 ?
O8 W5 O20 W6 154.1(18) . . . . ?
O8 W5 O15 W2 154.3(17) . . . 3_666 ?
O10 W1 O13 W5 -101.0(17) . . . . ?
O10 W4 O12 W2 -16(3) . . . . ?
O12 W2 O1 Co07 -114(2) . . . . ?
O12 W2 O16 W6 55.9(16) . . . . ?
O12 W2 O3 W1 15(3) . . . 3_666 ?
O14 W3 O6 W1 -18(3) . . . 3_666 ?
O14 W3 O22 W6 -51.6(17) . . . . ?
O14 W5 O20 W6 52.9(19) . . . . ?
O14 W5 O15 W2 -104.3(17) . . . 3_666 ?
O16 W2 O1 Co07 156(2) . . . . ?
O16 W2 O3 W1 101.7(16) . . . 3_666 ?
O16 W6 O20 W5 18(3) . . . . ?
O16 W6 O22 W3 -106.4(18) . . . . ?
O16 W6 O23 W4 55.8(16) . . . . ?
O18 W3 O6 W1 153.3(17) . . . 3_666 ?
O18 W3 O14 W5 153.0(16) . . . . ?
O18 W3 O22 W6 -152.8(17) . . . . ?
C2 N2 C7 N10 1(3) . . . . ?
C2 N7 N10 C7 -2(3) . . . . ?
C2 N7 C12 C13 109(3) . . . . ?
N9 N6 C10 C14 -54(3) . . . . ?
N9 N6 C11 N1 -3(3) . . . . ?
C3 N4 C4 N8 -1(3) . . . . ?
C3 N5 N8 C4 -4(3) . . . . ?
C3 N5 C8 C1 -140(3) . . . 4_676 ?
O20 W5 O15 W2 -19(3) . . . 3_666 ?
O20 W6 O16 W2 33(3) . . . . ?
O20 W6 O22 W3 50.7(17) . . . . ?
O20 W6 O23 W4 -99.8(16) . . . . ?
O22 W3 O6 W1 -104.6(18) . . . 3_666 ?
O22 W3 O14 W5 50.9(16) . . . . ?
O22 W6 O16 W2 103.0(17) . . . . ?
O22 W6 O20 W5 -51.7(19) . . . . ?
O22 W6 O23 W4 -13(3) . . . . ?
O23 W4 O12 W2 58.7(15) . . . . ?
O23 W6 O16 W2 -55.7(17) . . . . ?
O23 W6 O20 W5 105.6(19) . . . . ?
O23 W6 O22 W3 -36(3) . . . . ?
O3 W1 O10 W4 11(4) 3_666 . . . ?
O3 W1 O13 W5 57.0(17) 3_666 . . . ?
O3 W2 O1 Co07 63(2) . . . . ?
O3 W2 O16 W6 -104.2(16) . . . . ?
N10 N7 C2 N2 2(3) . . . . ?
N10 N7 C12 C13 -77(3) . . . . ?
C4 N4 C3 N5 -2(3) . . . . ?
C5 N3 C9 N12 2(3) . . . . ?
C5 N11 N12 C9 6(3) . . . . ?
C5 N11 C15 C16 -91(6) . . . . ?
C5 N11 C17 C18 148(6) . . . . ?
O13 W1 O10 W4 100.9(18) . . . . ?
O13 W5 O20 W6 -106.2(19) . . . . ?
O13 W5 O15 W2 54.0(18) . . . 3_666 ?
O7 W1 O10 W4 -156.5(18) . . . . ?
O7 W1 O13 W5 157.6(16) . . . . ?
O15 W2 O1 Co07 -27(2) 3_666 . . . ?
O15 W2 O16 W6 -16(3) 3_666 . . . ?
O15 W2 O3 W1 -56.0(16) 3_666 . . 3_666 ?
O15 W5 O20 W6 -33(3) . . . . ?
C6 N1 C11 N6 1(3) . . . . ?
O2 W3 O6 W1 -42(2) . . . 3_666 ?
O2 W3 O14 W5 -8.6(16) . . . . ?
O2 W3 O22 W6 8.9(17) . . . . ?
O2 W5 O20 W6 -8.3(18) . . . . ?
O2 W5 O15 W2 -40.4(19) . . . 3_666 ?
O2 W6 O16 W2 41.2(18) . . . . ?
O2 W6 O20 W5 8.2(18) . . . . ?
O2 W6 O22 W3 -8.9(17) . . . . ?
O2 W6 O23 W4 -37.8(19) . . . . ?
O2 Si1 O9 W1 122(3) 3_666 . . . ?
O2 Si1 O9 W1 -58(3) . . . . ?
O2 Si1 O9 W3 -178(2) . . . 3_666 ?
O2 Si1 O9 W3 2(2) 3_666 . . 3_666 ?
O2 Si1 O9 W4 -118(3) 3_666 . . . ?
O2 Si1 O9 W4 62(3) . . . . ?
O2 Si1 O5 W1 64(3) . . . 3_666 ?
O2 Si1 O5 W1 -116(3) 3_666 . . 3_666 ?
O2 Si1 O5 W2 -58(3) . . . . ?
O2 Si1 O5 W2 122(3) 3_666 . . . ?
O2 Si1 O5 W5 2(2) 3_666 . . 3_666 ?
O2 Si1 O5 W5 -178(2) . . . 3_666 ?
O2 Si1 O21 W2 -117(3) 3_666 . . 3_666 ?
O2 Si1 O21 W2 63(3) . . . 3_666 ?
O2 Si1 O21 W4 121(2) 3_666 . . 3_666 ?
O2 Si1 O21 W4 -59(2) . . . 3_666 ?
O2 Si1 O21 W6 -179(2) . . . 3_666 ?
O2 Si1 O21 W6 1(2) 3_666 . . 3_666 ?
O17 W4 O12 W2 159.3(14) . . . . ?
C7 N2 C2 N7 -2(3) . . . . ?
C8 N5 N8 C4 178(2) . . . . ?
C8 N5 C3 N4 -179(2) . . . . ?
C9 N3 C5 N11 3(3) . . . . ?
C10 N6 N9 C6 -176(2) . . . . ?
C10 N6 C11 N1 176(2) . . . . ?
O9 W1 O10 W4 3.7(17) . . . . ?
O9 W1 O13 W5 -37.4(19) . . . . ?
O9 W3 O6 W1 -8.8(17) 3_666 . . 3_666 ?
O9 W3 O14 W5 -43.7(17) 3_666 . . . ?
O9 W3 O22 W6 42.3(19) 3_666 . . . ?
O9 W4 O12 W2 -35.9(17) . . . . ?
O9 Si1 O2 W3 -178(2) . . . . ?
O9 Si1 O2 W3 2(2) 3_666 . . . ?
O9 Si1 O2 W5 62(3) . . . . ?
O9 Si1 O2 W5 -118(3) 3_666 . . . ?
O9 Si1 O2 W6 121(3) 3_666 . . . ?
O9 Si1 O2 W6 -59(3) . . . . ?
O9 Si1 O5 W1 -177(2) . . . 3_666 ?
O9 Si1 O5 W1 3(2) 3_666 . . 3_666 ?
O9 Si1 O5 W2 61(3) . . . . ?
O9 Si1 O5 W2 -119(3) 3_666 . . . ?
O9 Si1 O5 W5 -60(3) . . . 3_666 ?
O9 Si1 O5 W5 120(3) 3_666 . . 3_666 ?
O9 Si1 O21 W2 -57(2) . . . 3_666 ?
O9 Si1 O21 W2 123(2) 3_666 . . 3_666 ?
O9 Si1 O21 W4 1.6(18) 3_666 . . 3_666 ?
O9 Si1 O21 W4 -178.4(18) . . . 3_666 ?
O9 Si1 O21 W6 -118(2) 3_666 . . 3_666 ?
O9 Si1 O21 W6 62(2) . . . 3_666 ?
C11 N1 C6 N9 2(3) . . . . ?
C11 N6 N9 C6 4(2) . . . . ?
C11 N6 C10 C14 127(3) . . . . ?
O19 W6 O16 W2 -156.8(16) . . . . ?
O19 W6 O20 W5 -152.7(18) . . . . ?
O19 W6 O22 W3 152.2(17) . . . . ?
O19 W6 O23 W4 158.0(16) . . . . ?
O5 W1 O10 W4 35(2) 3_666 . . . ?
O5 W1 O13 W5 -4.2(16) 3_666 . . . ?
O5 W2 O1 Co07 17(4) . . . . ?
O5 W2 O16 W6 -39.8(18) . . . . ?
O5 W2 O3 W1 5.4(16) . . . 3_666 ?
O5 W5 O20 W6 -43(2) 3_666 . . . ?
O5 W5 O15 W2 -7.9(17) 3_666 . . 3_666 ?
O5 Si1 O2 W3 121(3) 3_666 . . . ?
O5 Si1 O2 W3 -59(3) . . . . ?
O5 Si1 O2 W5 2(2) 3_666 . . . ?
O5 Si1 O2 W5 -178(2) . . . . ?
O5 Si1 O2 W6 -120(3) 3_666 . . . ?
O5 Si1 O2 W6 60(3) . . . . ?
O5 Si1 O9 W1 3(2) 3_666 . . . ?
O5 Si1 O9 W1 -177(2) . . . . ?
O5 Si1 O9 W3 -117(3) 3_666 . . 3_666 ?
O5 Si1 O9 W3 63(3) . . . 3_666 ?
O5 Si1 O9 W4 -57(3) . . . . ?
O5 Si1 O9 W4 123(3) 3_666 . . . ?
O5 Si1 O21 W2 2(2) 3_666 . . 3_666 ?
O5 Si1 O21 W2 -178(2) . . . 3_666 ?
O5 Si1 O21 W4 61(2) . . . 3_666 ?
O5 Si1 O21 W4 -119(2) 3_666 . . 3_666 ?
O5 Si1 O21 W6 -59(2) . . . 3_666 ?
O5 Si1 O21 W6 121(2) 3_666 . . 3_666 ?
O21 W2 O1 Co07 -154(3) 3_666 . . . ?
O21 W2 O16 W6 -6.4(15) 3_666 . . . ?
O21 W2 O3 W1 37.4(17) 3_666 . . 3_666 ?
O21 W4 O12 W2 -3.9(14) 3_666 . . . ?
O21 W6 O16 W2 6.3(15) 3_666 . . . ?
O21 W6 O20 W5 41(2) 3_666 . . . ?
O21 W6 O22 W3 -44.2(18) 3_666 . . . ?
O21 W6 O23 W4 -4.7(15) 3_666 . . . ?
O21 Si1 O2 W3 -118(3) 3_666 . . . ?
O21 Si1 O2 W3 62(3) . . . . ?
O21 Si1 O2 W5 -58(3) . . . . ?
O21 Si1 O2 W5 122(3) 3_666 . . . ?
O21 Si1 O2 W6 -179(2) . . . . ?
O21 Si1 O2 W6 1(2) 3_666 . . . ?
O21 Si1 O9 W1 -119(3) 3_666 . . . ?
O21 Si1 O9 W1 61(3) . . . . ?
O21 Si1 O9 W3 121(2) 3_666 . . 3_666 ?
O21 Si1 O9 W3 -59(2) . . . 3_666 ?
O21 Si1 O9 W4 1.6(18) 3_666 . . . ?
O21 Si1 O9 W4 -178.4(18) . . . . ?
O21 Si1 O5 W1 -56(3) . . . 3_666 ?
O21 Si1 O5 W1 124(3) 3_666 . . 3_666 ?
O21 Si1 O5 W2 2(2) 3_666 . . . ?
O21 Si1 O5 W2 -178(2) . . . . ?
O21 Si1 O5 W5 -118(3) 3_666 . . 3_666 ?
O21 Si1 O5 W5 62(3) . . . 3_666 ?
C12 N7 C2 N2 177(2) . . . . ?
C12 N7 N10 C7 -177(2) . . . . ?
C12 C13 C1 C8 161(2) . . . 4_575 ?
N11 C15 C16 C14 179(5) . . . 2_456 ?
N11 C17 C18 C14 172(5) . . . 2_456 ?
N12 N11 C15 C16 128(5) . . . . ?
N12 N11 C17 C18 -39(10) . . . . ?
O11 W3 O6 W1 53.3(18) . . . 3_666 ?
O11 W3 O14 W5 -107.3(16) . . . . ?
O11 W3 O22 W6 24(3) . . . . ?
O11 W4 O12 W2 -100.8(15) 3_666 . . . ?
C15 N11 N12 C9 156(3) . . . . ?
C17 N11 N12 C9 -167(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11
_database_code_depnum_ccdc_archive 'CCDC 2132631'
loop_
_audit_author_name
_audit_author_address
'Qian Zhou'
;Changchun University of Science and Technology
China
;
_audit_update_record             
;
2022-01-05 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_11                  
;
PROBLEM: NonSolvent   Resd 1  O   Ueq(max)/Ueq(min) Range        8.5 Ratio
RESPONSE: Disorder present in the structure.
;
_vrf_PLAT241_11                  
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O5 Check
RESPONSE: some disorder atoms were observed in coordinated anions and ligands.
;
_vrf_PLAT241_11_2                
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O15 Check
RESPONSE: some disorder atoms were observed in coordinated anions and ligands.
;
_vrf_PLAT342_11                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.03 Ang.
RESPONSE: The alert is caused by disordered structure.
;
_vrf_PLAT420_11                  
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1B      .     Please Check
RESPONSE: It is not appropriate to locate the exact position of hydrogens in presence of heavy metal atoms.H1B atom is likely to be wrongly oriented and missing an appropriate acceptor atom.
;
_vrf_PLAT975_11                  
;
PROBLEM: Check Calcd Resid. Dens.  0.56Ang From O23     .       1.64 eA-3
RESPONSE: The alert arises due to ineffective absorption corrections. 
;
# Added during the CSD deposition process: ??? 05 ?? 2022 01:06 ??
# end Validation Reply Form

_audit_creation_date             2021-09-24
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Ni2(btbu)4(H2O)2(SiW12O40)]'
_chemical_formula_moiety         'C32 H54 N24 Ni2 O42 Si W12'
_chemical_formula_sum            'C32 H54 N24 Ni2 O42 Si W12'
_chemical_formula_weight         3798.70
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   12.438(2)
_cell_length_b                   16.716(3)
_cell_length_c                   17.383(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.122(3)
_cell_angle_gamma                90
_cell_volume                     3533.7(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4299
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   0.108
_shelx_estimated_absorpt_T_min   0.086
_exptl_absorpt_coefficient_mu    20.086
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    3.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20127
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.108
_diffrn_reflns_theta_max         25.108
_diffrn_reflns_theta_min         1.709
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           45.0
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5348
_reflns_number_total             6274
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.473
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.284
_refine_ls_extinction_coef       0.000062(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         6274
_refine_ls_number_restraints     225
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.257
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+141.1489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1072
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O20) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(O17)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17,
 C18, N1, N2, N3, N4, N5, N6, N7, N8, N9, N10, N11, N12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: O17(0.5) O18(0.5) H10A(0.5) H10B(0.5) H10C(0.5) H10D(0.5) O20(0.5)
 O21(0.5) C15(0.5) H15A(0.5) H15B(0.5) C16(0.5) H16A(0.5) H16B(0.5) C17(0.5)
 H17A(0.5) H17B(0.5) C18(0.5) H18A(0.5) H18B(0.5)
5.a Rotating group:
 O1(H1A,H1B)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C10(H10C,H10D), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
  C18(H18A,H18B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), N11(H11), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C11(H11A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
W3 W 0.58458(7) 0.66581(5) 0.40352(4) 0.0287(2) Uani 1 1 d . . . . .
W1 W 0.69694(6) 0.38372(5) 0.62850(4) 0.0290(2) Uani 1 1 d . . . . .
W4 W 0.63546(6) 0.47084(5) 0.34402(4) 0.0302(2) Uani 1 1 d . . . . .
W5 W 0.35691(6) 0.41747(5) 0.32014(4) 0.0314(2) Uani 1 1 d . . . . .
W6 W 0.56152(6) 0.30385(5) 0.44531(5) 0.0304(2) Uani 1 1 d . . . . .
W2 W 0.78180(6) 0.54469(5) 0.52564(4) 0.0297(2) Uani 1 1 d . . . . .
Ni1 Ni 0.83861(17) 0.47812(14) 0.21050(12) 0.0229(5) Uani 1 1 d . . . . .
Si08 Si 0.500000 0.500000 0.500000 0.0159(13) Uani 1 2 d S . P . .
N1 N 0.9263(12) 0.3911(9) 0.2849(9) 0.031(3) Uani 1 1 d . . . . .
O1 O 0.7662(10) 0.3794(8) 0.1415(8) 0.037(3) Uani 1 1 d . . . . .
H1A H 0.815644 0.344900 0.138008 0.056 Uiso 1 1 d R U . . .
H1B H 0.742177 0.394775 0.094095 0.056 Uiso 1 1 d R U . . .
N2 N 0.8792(13) 0.5799(10) 0.2787(9) 0.034(3) Uani 1 1 d . . . . .
N3 N 0.9703(13) 0.4934(11) 0.1535(9) 0.039(3) Uani 1 1 d . . . . .
O2 O 0.7049(10) 0.4580(8) 0.2715(7) 0.036(3) Uani 1 1 d . . . . .
N4 N 0.6386(13) 0.5750(10) 0.0098(9) 0.037(3) Uani 1 1 d . . . . .
N5 N 1.0341(13) 0.2871(10) 0.3176(8) 0.031(3) Uani 1 1 d . . . . .
O3 O 0.5369(12) 0.7177(12) 0.4852(9) 0.073(6) Uani 1 1 d . . . . .
O4 O 0.9164(10) 0.5649(9) 0.5398(9) 0.047(4) Uani 1 1 d . . . . .
O5 O 0.4904(12) 0.4502(11) 0.2902(12) 0.084(7) Uani 1 1 d . . . . .
N6 N 1.0971(16) 0.4754(14) 0.0795(12) 0.062(5) Uani 1 1 d . . . . .
O6 O 0.7889(12) 0.3301(11) 0.6900(8) 0.060(5) Uani 1 1 d . . . . .
O7 O 0.6199(14) 0.7424(10) 0.3551(9) 0.060(5) Uani 1 1 d . . . . .
O8 O 0.6741(12) 0.3167(12) 0.5363(9) 0.073(6) Uani 1 1 d . . . . .
N7 N 1.1103(17) 0.5435(14) 0.1180(13) 0.070(5) Uani 1 1 d . . . . .
O9 O 0.6095(15) 0.5800(10) 0.3352(9) 0.076(6) Uani 1 1 d . . . . .
O10 O 0.7560(14) 0.4899(10) 0.4292(9) 0.072(6) Uani 1 1 d . . . . .
O11 O 0.7508(16) 0.5933(10) 0.6161(10) 0.070(5) Uani 1 1 d . . . . .
C1 C 1.0371(18) 0.5548(15) 0.1623(13) 0.054(5) Uani 1 1 d . . . . .
H1 H 1.033720 0.598917 0.194255 0.064 Uiso 1 1 calc R U . . .
O12 O 0.7878(16) 0.4453(9) 0.5783(10) 0.068(5) Uani 1 1 d . . . . .
O13 O 0.3155(17) 0.5277(10) 0.3081(11) 0.076(6) Uani 1 1 d . . . . .
O14 O 0.5648(12) 0.3431(13) 0.6476(9) 0.073(6) Uani 1 1 d . . . . .
O15 O 0.7194(16) 0.6388(11) 0.4687(9) 0.085(7) Uani 1 1 d . . . . .
N8 N 0.7295(12) 0.5422(9) 0.1259(8) 0.030(3) Uani 1 1 d . . . . .
O16 O 0.2850(12) 0.3810(10) 0.2359(8) 0.054(4) Uani 1 1 d . . . . .
O17 O 0.5951(17) 0.5350(13) 0.4590(12) 0.019(5) Uani 0.5 1 d . U P . .
C2 C 1.0123(18) 0.4471(16) 0.1015(14) 0.058(6) Uani 1 1 d . . . . .
H2 H 0.981195 0.398277 0.083281 0.070 Uiso 1 1 calc R U . . .
N9 N 0.9423(13) 0.6635(11) 0.3724(9) 0.038(3) Uani 1 1 d . . . . .
N10 N 0.9485(14) 0.2755(11) 0.3537(11) 0.046(4) Uani 1 1 d . . . . .
N11 N 0.8744(16) 0.7077(11) 0.3157(10) 0.051(4) Uani 1 1 d . . . . .
H11 H 0.860336 0.758081 0.315994 0.062 Uiso 1 1 calc R U . . .
N12 N 0.5610(14) 0.5764(13) 0.0532(10) 0.052(5) Uani 1 1 d . . . . .
C3 C 1.0210(15) 0.3577(12) 0.2794(10) 0.031(3) Uani 1 1 d . . . . .
H3 H 1.071445 0.379877 0.252946 0.037 Uiso 1 1 calc R U . . .
C4 C 0.7355(16) 0.5569(12) 0.0530(10) 0.035(4) Uani 1 1 d . . . . .
H4 H 0.800083 0.554870 0.034186 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6206(16) 0.5548(13) 0.1238(11) 0.041(5) Uani 1 1 d . . . . .
H5 H 0.589954 0.548924 0.167941 0.050 Uiso 1 1 calc R U . . .
C6 C 0.9416(15) 0.5889(13) 0.3480(10) 0.033(3) Uani 1 1 d . . . . .
H6 H 0.981012 0.547651 0.376975 0.040 Uiso 1 1 calc R U . . .
C7 C 0.836(2) 0.6549(14) 0.2609(13) 0.054(6) Uani 1 1 d . . . . .
H7 H 0.784997 0.666929 0.215047 0.065 Uiso 1 1 calc R U . . .
C8 C 1.1208(18) 0.2278(14) 0.3228(12) 0.046(5) Uani 1 1 d . . . . .
H8A H 1.089856 0.180798 0.293512 0.055 Uiso 1 1 calc R U . . .
H8B H 1.176469 0.249146 0.296900 0.055 Uiso 1 1 calc R U . . .
O18 O 0.5114(18) 0.4406(14) 0.4252(13) 0.025(5) Uani 0.5 1 d . U P . .
C9 C 0.997(2) 0.6974(16) 0.4439(13) 0.061(5) Uani 1 1 d . . . . .
H9A H 1.033790 0.654375 0.476417 0.074 Uiso 1 1 calc R U . . .
H9B H 0.940557 0.717885 0.470060 0.074 Uiso 1 1 calc R U . . .
C10 C 1.174(2) 0.2026(18) 0.4012(14) 0.081(10) Uani 1 1 d . . . . .
H10A H 1.124469 0.168900 0.422875 0.097 Uiso 0.5 1 calc R U P A 1
H10B H 1.190927 0.249293 0.434718 0.097 Uiso 0.5 1 calc R U P A 1
H10C H 1.121849 0.203935 0.435354 0.097 Uiso 0.5 1 calc R U P B 2
H10D H 1.233571 0.239318 0.422269 0.097 Uiso 0.5 1 calc R U P B 2
C11 C 0.8883(18) 0.3397(13) 0.3295(14) 0.048(5) Uani 1 1 d . . . . .
H11A H 0.821263 0.348023 0.343871 0.058 Uiso 1 1 calc R U . . .
O19 O 0.5862(13) 0.2098(9) 0.4212(10) 0.060(5) Uani 1 1 d . . . . .
C12 C 0.526(2) 0.6595(15) -0.0936(12) 0.058(7) Uani 1 1 d . . . . .
H12A H 0.460760 0.646146 -0.073480 0.070 Uiso 1 1 calc R U . . .
H12B H 0.503994 0.665299 -0.150274 0.070 Uiso 1 1 calc R U . . .
C13 C 1.0767(17) 0.7613(13) 0.4439(13) 0.045(5) Uani 1 1 d . . . . .
H13A H 1.131312 0.743057 0.415397 0.055 Uiso 1 1 calc R U . . .
H13B H 1.114206 0.771782 0.497745 0.055 Uiso 1 1 calc R U . . .
C14 C 0.6101(19) 0.5943(14) -0.0733(11) 0.048(5) Uani 1 1 d . . . . .
H14A H 0.582512 0.546456 -0.102379 0.058 Uiso 1 1 calc R U . . .
H14B H 0.676300 0.610611 -0.090283 0.058 Uiso 1 1 calc R U . . .
O20 O 0.6152(15) 0.4991(12) 0.5621(11) 0.009(4) Uani 0.5 1 d . U P . .
O21 O 0.5339(17) 0.4125(13) 0.5325(12) 0.018(5) Uani 0.5 1 d . U P . .
C15 C 1.233(4) 0.575(3) 0.126(3) 0.063(9) Uani 0.5 1 d . . P C 1
H15A H 1.273105 0.573432 0.180162 0.076 Uiso 0.5 1 calc R U P C 1
H15B H 1.272175 0.544156 0.093403 0.076 Uiso 0.5 1 calc R U P C 1
C16 C 1.213(5) 0.654(4) 0.098(4) 0.070(13) Uani 0.5 1 d . . P C 1
H16A H 1.171559 0.681853 0.131321 0.083 Uiso 0.5 1 calc R U P C 1
H16B H 1.169557 0.652743 0.045307 0.083 Uiso 0.5 1 calc R U P C 1
O22 O 0.4314(12) 0.3277(12) 0.3678(11) 0.077(6) Uani 1 1 d . . . . .
O23 O 0.6390(13) 0.3641(11) 0.3835(11) 0.072(5) Uani 1 1 d . U . . .
C17 C 1.281(6) 0.621(4) 0.100(5) 0.10(2) Uani 0.5 1 d . . P C 2
H17A H 1.283364 0.592795 0.051529 0.121 Uiso 0.5 1 calc R U P C 2
H17B H 1.322642 0.590542 0.143932 0.121 Uiso 0.5 1 calc R U P C 2
C18 C 1.170(5) 0.632(4) 0.108(4) 0.081(14) Uani 0.5 1 d . . P C 2
H18A H 1.128770 0.659787 0.062398 0.098 Uiso 0.5 1 calc R U P C 2
H18B H 1.169097 0.664975 0.154139 0.098 Uiso 0.5 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
W3 O3 1.865(15) . ?
W3 O7 1.642(13) . ?
W3 O9 1.929(15) . ?
W3 O14 1.890(15) 3_666 ?
W3 O15 1.871(16) . ?
W3 O17 2.38(2) . ?
W3 O21 2.41(2) 3_666 ?
W1 O6 1.656(13) . ?
W1 O8 1.927(15) . ?
W1 O12 1.875(14) . ?
W1 O13 1.871(15) 3_666 ?
W1 O14 1.871(14) . ?
W1 O20 2.365(19) . ?
W1 O21 2.39(2) . ?
W4 O2 1.685(11) . ?
W4 O5 1.882(16) . ?
W4 O9 1.854(17) . ?
W4 O10 1.900(14) . ?
W4 O17 2.41(2) . ?
W4 O18 2.35(2) . ?
W4 O23 1.909(16) . ?
W5 O5 1.920(14) . ?
W5 O11 1.918(14) 3_666 ?
W5 O13 1.913(17) . ?
W5 O16 1.663(13) . ?
W5 O18 2.39(2) . ?
W5 O20 2.441(19) 3_666 ?
W5 O22 1.863(16) . ?
W6 O3 1.926(15) 3_666 ?
W6 O8 1.892(15) . ?
W6 O18 2.38(2) . ?
W6 O19 1.672(14) . ?
W6 O21 2.44(2) . ?
W6 O22 1.918(15) . ?
W6 O23 1.880(15) . ?
W2 O4 1.675(12) . ?
W2 O10 1.878(14) . ?
W2 O11 1.881(15) . ?
W2 O12 1.890(14) . ?
W2 O15 1.932(17) . ?
W2 O17 2.37(2) . ?
W2 O20 2.414(18) . ?
Ni1 N1 2.094(15) . ?
Ni1 O1 2.126(13) . ?
Ni1 N2 2.074(16) . ?
Ni1 N3 2.100(15) . ?
Ni1 O2 2.178(12) . ?
Ni1 N8 2.077(15) . ?
Si08 O17 1.61(2) 3_666 ?
Si08 O17 1.61(2) . ?
Si08 O18 1.66(2) . ?
Si08 O18 1.66(2) 3_666 ?
Si08 O20 1.603(18) . ?
Si08 O20 1.603(18) 3_666 ?
Si08 O21 1.59(2) 3_666 ?
Si08 O21 1.59(2) . ?
N1 C3 1.33(2) . ?
N1 C11 1.31(2) . ?
O1 H1A 0.8552 . ?
O1 H1B 0.8547 . ?
N2 C6 1.30(2) . ?
N2 C7 1.37(3) . ?
N3 C1 1.31(3) . ?
N3 C2 1.37(3) . ?
N4 N12 1.34(2) . ?
N4 C4 1.31(2) . ?
N4 C14 1.45(2) . ?
N5 N10 1.36(2) . ?
N5 C3 1.35(2) . ?
N5 C8 1.45(2) . ?
N6 N7 1.31(3) . ?
N6 C2 1.29(3) . ?
N7 C1 1.32(3) . ?
N7 C15 1.59(5) . ?
N7 C18 1.68(6) . ?
C1 H1 0.9300 . ?
N8 C4 1.31(2) . ?
N8 C5 1.36(2) . ?
C2 H2 0.9300 . ?
N9 N11 1.37(2) . ?
N9 C6 1.32(3) . ?
N9 C9 1.40(3) . ?
N10 C11 1.33(3) . ?
N11 H11 0.8600 . ?
N11 C7 1.31(3) . ?
N12 C5 1.34(2) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C10 1.45(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C13 1.46(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C10 C16 1.61(6) 2_745 ?
C10 C17 1.48(6) 2_745 ?
C11 H11A 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.55(3) 4_575 ?
C12 C14 1.50(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.41(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.43(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?

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
O3 W3 O9 159.0(9) . . ?
O3 W3 O14 87.5(6) . 3_666 ?
O3 W3 O15 92.2(7) . . ?
O3 W3 O17 96.8(8) . . ?
O3 W3 O21 65.1(7) . 3_666 ?
O7 W3 O3 101.0(9) . . ?
O7 W3 O9 99.7(9) . . ?
O7 W3 O14 99.4(8) . 3_666 ?
O7 W3 O15 101.3(9) . . ?
O7 W3 O17 157.7(8) . . ?
O7 W3 O21 156.3(8) . 3_666 ?
O9 W3 O17 64.2(8) . . ?
O9 W3 O21 94.2(8) . 3_666 ?
O14 W3 O9 85.5(7) 3_666 . ?
O14 W3 O17 94.7(8) 3_666 . ?
O14 W3 O21 62.5(7) 3_666 3_666 ?
O15 W3 O9 87.4(6) . . ?
O15 W3 O14 158.9(9) . 3_666 ?
O15 W3 O17 64.4(8) . . ?
O15 W3 O21 98.4(9) . 3_666 ?
O17 W3 O21 45.7(7) . 3_666 ?
O6 W1 O8 100.6(9) . . ?
O6 W1 O12 101.3(8) . . ?
O6 W1 O13 100.3(9) . 3_666 ?
O6 W1 O14 101.6(8) . . ?
O6 W1 O20 157.6(8) . . ?
O6 W1 O21 158.4(9) . . ?
O8 W1 O20 95.4(8) . . ?
O8 W1 O21 65.2(8) . . ?
O12 W1 O8 86.0(7) . . ?
O12 W1 O20 64.2(7) . . ?
O12 W1 O21 94.1(8) . . ?
O13 W1 O8 159.0(9) 3_666 . ?
O13 W1 O12 88.4(7) 3_666 . ?
O13 W1 O14 89.9(7) 3_666 . ?
O13 W1 O20 64.0(8) 3_666 . ?
O13 W1 O21 95.1(8) 3_666 . ?
O14 W1 O8 87.5(6) . . ?
O14 W1 O12 156.9(9) . . ?
O14 W1 O20 94.5(8) . . ?
O14 W1 O21 63.2(8) . . ?
O20 W1 O21 44.0(7) . . ?
O2 W4 O5 101.2(8) . . ?
O2 W4 O9 99.8(8) . . ?
O2 W4 O10 99.2(7) . . ?
O2 W4 O17 154.8(7) . . ?
O2 W4 O18 157.6(8) . . ?
O2 W4 O23 99.9(7) . . ?
O5 W4 O10 159.3(9) . . ?
O5 W4 O17 98.5(8) . . ?
O5 W4 O18 65.0(8) . . ?
O5 W4 O23 87.4(7) . . ?
O9 W4 O5 90.4(7) . . ?
O9 W4 O10 89.7(6) . . ?
O9 W4 O17 64.4(8) . . ?
O9 W4 O18 97.9(9) . . ?
O9 W4 O23 160.1(9) . . ?
O10 W4 O17 63.1(7) . . ?
O10 W4 O18 94.5(8) . . ?
O10 W4 O23 85.5(8) . . ?
O18 W4 O17 47.3(8) . . ?
O23 W4 O17 96.4(8) . . ?
O23 W4 O18 63.4(8) . . ?
O5 W5 O18 63.8(8) . . ?
O5 W5 O20 94.9(8) . 3_666 ?
O11 W5 O5 158.7(9) 3_666 . ?
O11 W5 O18 96.9(8) 3_666 . ?
O11 W5 O20 64.0(7) 3_666 3_666 ?
O13 W5 O5 85.6(7) . . ?
O13 W5 O11 87.1(7) . 3_666 ?
O13 W5 O18 94.7(9) . . ?
O13 W5 O20 61.9(7) . 3_666 ?
O16 W5 O5 101.7(8) . . ?
O16 W5 O11 99.3(8) . 3_666 ?
O16 W5 O13 100.0(9) . . ?
O16 W5 O18 158.5(8) . . ?
O16 W5 O20 154.6(7) . 3_666 ?
O16 W5 O22 102.8(9) . . ?
O18 W5 O20 46.9(7) . 3_666 ?
O22 W5 O5 88.4(6) . . ?
O22 W5 O11 90.5(7) . 3_666 ?
O22 W5 O13 157.1(9) . . ?
O22 W5 O18 63.0(8) . . ?
O22 W5 O20 96.7(8) . 3_666 ?
O3 W6 O18 95.2(8) 3_666 . ?
O3 W6 O21 63.8(7) 3_666 . ?
O8 W6 O3 87.3(6) . 3_666 ?
O8 W6 O18 98.0(8) . . ?
O8 W6 O21 64.6(7) . . ?
O8 W6 O22 158.6(9) . . ?
O18 W6 O21 46.1(7) . . ?
O19 W6 O3 98.9(9) . 3_666 ?
O19 W6 O8 100.0(8) . . ?
O19 W6 O18 157.6(8) . . ?
O19 W6 O21 156.1(8) . . ?
O19 W6 O22 101.1(8) . . ?
O19 W6 O23 102.5(9) . . ?
O22 W6 O3 85.7(7) . 3_666 ?
O22 W6 O18 62.6(8) . . ?
O22 W6 O21 94.2(8) . . ?
O23 W6 O3 158.3(9) . 3_666 ?
O23 W6 O8 92.2(7) . . ?
O23 W6 O18 63.3(8) . . ?
O23 W6 O21 96.5(8) . . ?
O23 W6 O22 86.9(7) . . ?
O4 W2 O10 102.0(8) . . ?
O4 W2 O11 99.5(8) . . ?
O4 W2 O12 99.7(8) . . ?
O4 W2 O15 101.1(8) . . ?
O4 W2 O17 158.6(7) . . ?
O4 W2 O20 155.7(7) . . ?
O10 W2 O11 158.5(8) . . ?
O10 W2 O12 89.1(7) . . ?
O10 W2 O15 88.0(6) . . ?
O10 W2 O17 64.2(7) . . ?
O10 W2 O20 94.9(8) . . ?
O11 W2 O12 88.3(7) . . ?
O11 W2 O15 86.9(7) . . ?
O11 W2 O17 94.9(8) . . ?
O11 W2 O20 65.1(7) . . ?
O12 W2 O15 159.1(9) . . ?
O12 W2 O17 96.4(8) . . ?
O12 W2 O20 62.9(7) . . ?
O15 W2 O17 63.8(8) . . ?
O15 W2 O20 96.7(8) . . ?
O17 W2 O20 45.6(7) . . ?
N1 Ni1 O1 85.0(6) . . ?
N1 Ni1 N3 91.1(6) . . ?
N1 Ni1 O2 86.8(5) . . ?
O1 Ni1 O2 83.0(5) . . ?
N2 Ni1 N1 100.6(6) . . ?
N2 Ni1 O1 169.2(6) . . ?
N2 Ni1 N3 92.8(7) . . ?
N2 Ni1 O2 88.1(6) . . ?
N2 Ni1 N8 91.5(6) . . ?
N3 Ni1 O1 96.2(6) . . ?
N3 Ni1 O2 177.8(6) . . ?
N8 Ni1 N1 166.8(6) . . ?
N8 Ni1 O1 82.2(6) . . ?
N8 Ni1 N3 93.5(6) . . ?
N8 Ni1 O2 88.4(5) . . ?
O17 Si08 O17 180.0(12) 3_666 . ?
O17 Si08 O18 71.4(11) 3_666 3_666 ?
O17 Si08 O18 108.6(11) 3_666 . ?
O17 Si08 O18 108.6(11) . 3_666 ?
O17 Si08 O18 71.4(11) . . ?
O18 Si08 O18 180.0 3_666 . ?
O20 Si08 O17 70.5(10) 3_666 3_666 ?
O20 Si08 O17 109.5(10) 3_666 . ?
O20 Si08 O17 109.5(10) . 3_666 ?
O20 Si08 O17 70.5(10) . . ?
O20 Si08 O18 108.0(10) 3_666 3_666 ?
O20 Si08 O18 108.0(10) . . ?
O20 Si08 O18 72.0(10) . 3_666 ?
O20 Si08 O18 72.0(10) 3_666 . ?
O20 Si08 O20 180.0 3_666 . ?
O21 Si08 O17 109.0(11) 3_666 3_666 ?
O21 Si08 O17 109.0(11) . . ?
O21 Si08 O17 71.0(11) . 3_666 ?
O21 Si08 O17 71.0(11) 3_666 . ?
O21 Si08 O18 70.7(11) 3_666 3_666 ?
O21 Si08 O18 109.3(11) . 3_666 ?
O21 Si08 O18 70.7(11) . . ?
O21 Si08 O18 109.3(11) 3_666 . ?
O21 Si08 O20 112.3(10) 3_666 . ?
O21 Si08 O20 67.7(10) 3_666 3_666 ?
O21 Si08 O20 67.7(10) . . ?
O21 Si08 O20 112.3(10) . 3_666 ?
O21 Si08 O21 180.0(15) . 3_666 ?
C3 N1 Ni1 127.2(13) . . ?
C11 N1 Ni1 128.0(13) . . ?
C11 N1 C3 101.6(16) . . ?
Ni1 O1 H1A 109.7 . . ?
Ni1 O1 H1B 109.4 . . ?
H1A O1 H1B 104.2 . . ?
C6 N2 Ni1 130.7(15) . . ?
C6 N2 C7 103.5(17) . . ?
C7 N2 Ni1 125.7(13) . . ?
C1 N3 Ni1 125.5(16) . . ?
C1 N3 C2 101.4(18) . . ?
C2 N3 Ni1 133.1(15) . . ?
W4 O2 Ni1 155.3(8) . . ?
N12 N4 C14 120.1(16) . . ?
C4 N4 N12 111.4(15) . . ?
C4 N4 C14 128.5(17) . . ?
N10 N5 C3 109.1(15) . . ?
N10 N5 C8 121.1(16) . . ?
C3 N5 C8 129.8(17) . . ?
W3 O3 W6 137.4(10) . 3_666 ?
W4 O5 W5 135.3(11) . . ?
C2 N6 N7 101(2) . . ?
W6 O8 W1 135.7(11) . . ?
N6 N7 C1 113(2) . . ?
N6 N7 C15 110(3) . . ?
N6 N7 C18 136(3) . . ?
C1 N7 C15 132(3) . . ?
C1 N7 C18 108(3) . . ?
W4 O9 W3 136.7(10) . . ?
W2 O10 W4 137.4(9) . . ?
W2 O11 W5 137.2(11) . 3_666 ?
N3 C1 N7 109(2) . . ?
N3 C1 H1 125.7 . . ?
N7 C1 H1 125.7 . . ?
W1 O12 W2 137.9(10) . . ?
W1 O13 W5 138.7(11) 3_666 . ?
W1 O14 W3 139.3(10) . 3_666 ?
W3 O15 W2 136.0(12) . . ?
C4 N8 Ni1 128.4(13) . . ?
C4 N8 C5 101.8(15) . . ?
C5 N8 Ni1 126.5(13) . . ?
W3 O17 W4 94.4(7) . . ?
W2 O17 W3 95.8(8) . . ?
W2 O17 W4 94.7(7) . . ?
Si08 O17 W3 121.9(11) . . ?
Si08 O17 W4 120.3(11) . . ?
Si08 O17 W2 122.8(11) . . ?
N3 C2 H2 122.0 . . ?
N6 C2 N3 116(2) . . ?
N6 C2 H2 122.0 . . ?
N11 N9 C9 121.9(19) . . ?
C6 N9 N11 108.6(16) . . ?
C6 N9 C9 129(2) . . ?
C11 N10 N5 100.6(16) . . ?
N9 N11 H11 128.2 . . ?
C7 N11 N9 103.6(18) . . ?
C7 N11 H11 128.2 . . ?
N4 N12 C5 100.6(16) . . ?
N1 C3 N5 110.6(17) . . ?
N1 C3 H3 124.7 . . ?
N5 C3 H3 124.7 . . ?
N4 C4 H4 124.3 . . ?
N8 C4 N4 111.4(17) . . ?
N8 C4 H4 124.3 . . ?
N8 C5 H5 122.6 . . ?
N12 C5 N8 114.8(17) . . ?
N12 C5 H5 122.6 . . ?
N2 C6 N9 111.7(19) . . ?
N2 C6 H6 124.1 . . ?
N9 C6 H6 124.1 . . ?
N2 C7 H7 123.7 . . ?
N11 C7 N2 113(2) . . ?
N11 C7 H7 123.7 . . ?
N5 C8 H8A 108.2 . . ?
N5 C8 H8B 108.2 . . ?
H8A C8 H8B 107.3 . . ?
C10 C8 N5 116.4(17) . . ?
C10 C8 H8A 108.2 . . ?
C10 C8 H8B 108.2 . . ?
W4 O18 W5 95.7(8) . . ?
W4 O18 W6 96.3(8) . . ?
W6 O18 W5 95.8(8) . . ?
Si08 O18 W4 120.9(12) . . ?
Si08 O18 W5 120.5(11) . . ?
Si08 O18 W6 121.4(12) . . ?
N9 C9 H9A 107.4 . . ?
N9 C9 H9B 107.4 . . ?
N9 C9 C13 120(2) . . ?
H9A C9 H9B 106.9 . . ?
C13 C9 H9A 107.4 . . ?
C13 C9 H9B 107.4 . . ?
C8 C10 H10A 109.2 . . ?
C8 C10 H10B 109.2 . . ?
C8 C10 H10C 109.5 . . ?
C8 C10 H10D 109.5 . . ?
C8 C10 C16 112(3) . 2_745 ?
C8 C10 C17 111(4) . 2_745 ?
H10A C10 H10B 107.9 . . ?
H10C C10 H10D 108.1 . . ?
C16 C10 H10A 109.2 2_745 . ?
C16 C10 H10B 109.2 2_745 . ?
C17 C10 H10C 109.5 2_745 . ?
C17 C10 H10D 109.5 2_745 . ?
N1 C11 N10 118.0(18) . . ?
N1 C11 H11A 121.0 . . ?
N10 C11 H11A 121.0 . . ?
H12A C12 H12B 108.4 . . ?
C13 C12 H12A 110.0 4_575 . ?
C13 C12 H12B 110.0 4_575 . ?
C14 C12 H12A 110.0 . . ?
C14 C12 H12B 110.0 . . ?
C14 C12 C13 108.4(19) . 4_575 ?
C9 C13 C12 114(2) . 4_676 ?
C9 C13 H13A 108.8 . . ?
C9 C13 H13B 108.8 . . ?
C12 C13 H13A 108.8 4_676 . ?
C12 C13 H13B 108.8 4_676 . ?
H13A C13 H13B 107.7 . . ?
N4 C14 C12 114.1(18) . . ?
N4 C14 H14A 108.7 . . ?
N4 C14 H14B 108.7 . . ?
C12 C14 H14A 108.7 . . ?
C12 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
W1 O20 W5 94.9(6) . 3_666 ?
W1 O20 W2 94.7(7) . . ?
W2 O20 W5 93.5(6) . 3_666 ?
Si08 O20 W1 124.6(10) . . ?
Si08 O20 W5 120.6(10) . 3_666 ?
Si08 O20 W2 121.0(9) . . ?
W3 O21 W6 93.6(8) 3_666 . ?
W1 O21 W3 94.6(7) . 3_666 ?
W1 O21 W6 94.3(7) . . ?
Si08 O21 W3 121.4(11) . 3_666 ?
Si08 O21 W1 123.7(11) . . ?
Si08 O21 W6 121.7(11) . . ?
N7 C15 H15A 111.6 . . ?
N7 C15 H15B 111.6 . . ?
H15A C15 H15B 109.4 . . ?
C16 C15 N7 101(5) . . ?
C16 C15 H15A 111.6 . . ?
C16 C15 H15B 111.6 . . ?
C10 C16 H16A 109.0 2_755 . ?
C10 C16 H16B 109.0 2_755 . ?
C15 C16 C10 113(5) . 2_755 ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
W5 O22 W6 138.3(11) . . ?
W6 O23 W4 136.9(11) . . ?
C10 C17 H17A 110.8 2_755 . ?
C10 C17 H17B 110.8 2_755 . ?
H17A C17 H17B 108.9 . . ?
C18 C17 H17A 110.8 . . ?
C18 C17 H17B 110.8 . . ?
N7 C18 H18A 109.5 . . ?
N7 C18 H18B 109.6 . . ?
C17 C18 N7 111(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?

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
Ni1 N1 C3 N5 -158.4(12) . . . . ?
Ni1 N1 C11 N10 160.4(16) . . . . ?
Ni1 N2 C6 N9 -177.3(12) . . . . ?
Ni1 N2 C7 N11 178.3(14) . . . . ?
Ni1 N3 C1 N7 179.3(15) . . . . ?
Ni1 N3 C2 N6 -178.6(16) . . . . ?
Ni1 N8 C4 N4 158.9(14) . . . . ?
Ni1 N8 C5 N12 -160.8(15) . . . . ?
O2 W4 O5 W5 157.3(14) . . . . ?
O2 W4 O9 W3 -153.7(14) . . . . ?
N4 N12 C5 N8 1(3) . . . . ?
N5 N10 C11 N1 -2(3) . . . . ?
N5 C8 C10 C16 -166(3) . . . 2_745 ?
N5 C8 C10 C17 153(3) . . . 2_745 ?
O3 W3 O15 W2 99.9(15) . . . . ?
O3 W6 O8 W1 -57.3(14) 3_666 . . . ?
O3 W6 O23 W4 -12(3) 3_666 . . . ?
O4 W2 O10 W4 -154.3(16) . . . . ?
O4 W2 O11 W5 -155.7(14) . . . 3_666 ?
O4 W2 O12 W1 154.9(14) . . . . ?
O5 W4 O2 Ni1 151.6(17) . . . . ?
O5 W4 O9 W3 104.8(15) . . . . ?
O5 W5 O22 W6 55.1(16) . . . . ?
N6 N7 C1 N3 -1(3) . . . . ?
N6 N7 C15 C16 129(4) . . . . ?
N6 N7 C18 C17 -52(8) . . . . ?
O6 W1 O12 W2 -154.7(14) . . . . ?
O6 W1 O14 W3 -156.5(16) . . . 3_666 ?
O7 W3 O3 W6 154.9(15) . . . 3_666 ?
O7 W3 O15 W2 -158.5(14) . . . . ?
O8 W1 O12 W2 105.3(15) . . . . ?
O8 W1 O14 W3 -56.2(17) . . . 3_666 ?
O8 W6 O23 W4 -100.4(15) . . . . ?
N7 N6 C2 N3 -1(3) . . . . ?
N7 C15 C16 C10 -180(4) . . . 2_755 ?
O9 W3 O3 W6 -15(3) . . . 3_666 ?
O9 W3 O15 W2 -59.1(15) . . . . ?
O9 W4 O2 Ni1 59.2(18) . . . . ?
O9 W4 O5 W5 -102.6(16) . . . . ?
O10 W4 O2 Ni1 -32.1(19) . . . . ?
O10 W4 O5 W5 -12(3) . . . . ?
O10 W4 O9 W3 -54.5(15) . . . . ?
O10 W2 O11 W5 27(3) . . . 3_666 ?
O10 W2 O12 W1 -103.1(15) . . . . ?
O11 W5 O22 W6 -103.6(15) 3_666 . . . ?
O11 W2 O10 W4 23(3) . . . . ?
O11 W2 O12 W1 55.6(15) . . . . ?
C1 N3 C2 N6 0(3) . . . . ?
C1 N7 C15 C16 -78(5) . . . . ?
C1 N7 C18 C17 149(5) . . . . ?
O12 W1 O14 W3 17(3) . . . 3_666 ?
O12 W2 O10 W4 106.0(17) . . . . ?
O12 W2 O11 W5 -56.2(15) . . . 3_666 ?
O13 W1 O12 W2 -54.5(15) 3_666 . . . ?
O13 W1 O14 W3 103.0(17) 3_666 . . 3_666 ?
O13 W5 O22 W6 -20(3) . . . . ?
O14 W3 O3 W6 55.8(16) 3_666 . . 3_666 ?
O14 W3 O15 W2 11(3) 3_666 . . . ?
O14 W1 O12 W2 31(3) . . . . ?
O15 W3 O3 W6 -103.1(16) . . . 3_666 ?
O15 W2 O10 W4 -53.3(17) . . . . ?
O15 W2 O11 W5 103.5(16) . . . 3_666 ?
O15 W2 O12 W1 -21(3) . . . . ?
O16 W5 O22 W6 156.7(14) . . . . ?
O17 W3 O3 W6 -38.7(16) . . . 3_666 ?
O17 W3 O15 W2 3.4(12) . . . . ?
O17 W4 O2 Ni1 11(3) . . . . ?
O17 W4 O5 W5 -38.4(16) . . . . ?
O17 W4 O9 W3 5.6(13) . . . . ?
O17 W2 O10 W4 8.4(14) . . . . ?
O17 W2 O11 W5 40.1(15) . . . 3_666 ?
O17 W2 O12 W1 -39.2(15) . . . . ?
O17 Si08 O18 W4 -2.5(12) . . . . ?
O17 Si08 O18 W4 177.5(12) 3_666 . . . ?
O17 Si08 O18 W5 -121.7(15) . . . . ?
O17 Si08 O18 W5 58.3(15) 3_666 . . . ?
O17 Si08 O18 W6 118.5(15) . . . . ?
O17 Si08 O18 W6 -61.5(15) 3_666 . . . ?
O17 Si08 O20 W1 -122.9(14) . . . . ?
O17 Si08 O20 W1 57.1(14) 3_666 . . . ?
O17 Si08 O20 W5 -64.9(13) 3_666 . . 3_666 ?
O17 Si08 O20 W5 115.1(13) . . . 3_666 ?
O17 Si08 O20 W2 -0.9(11) . . . . ?
O17 Si08 O20 W2 179.1(11) 3_666 . . . ?
O17 Si08 O21 W3 1.3(11) 3_666 . . 3_666 ?
O17 Si08 O21 W3 -178.7(11) . . . 3_666 ?
O17 Si08 O21 W1 60.0(15) . . . . ?
O17 Si08 O21 W1 -120.0(15) 3_666 . . . ?
O17 Si08 O21 W6 -61.1(14) . . . . ?
O17 Si08 O21 W6 118.9(14) 3_666 . . . ?
C2 N3 C1 N7 0(3) . . . . ?
C2 N6 N7 C1 1(3) . . . . ?
C2 N6 N7 C15 159(3) . . . . ?
C2 N6 N7 C18 -157(4) . . . . ?
N9 N11 C7 N2 -2(3) . . . . ?
N9 C9 C13 C12 67(3) . . . 4_676 ?
N10 N5 C3 N1 -4(2) . . . . ?
N10 N5 C8 C10 -53(3) . . . . ?
N11 N9 C6 N2 1(2) . . . . ?
N11 N9 C9 C13 -63(3) . . . . ?
N12 N4 C4 N8 2(3) . . . . ?
N12 N4 C14 C12 37(3) . . . . ?
C3 N1 C11 N10 0(3) . . . . ?
C3 N5 N10 C11 3(2) . . . . ?
C3 N5 C8 C10 127(3) . . . . ?
C4 N4 N12 C5 -2(2) . . . . ?
C4 N4 C14 C12 -141(2) . . . . ?
C4 N8 C5 N12 0(2) . . . . ?
C5 N8 C4 N4 -1(2) . . . . ?
C6 N2 C7 N11 3(3) . . . . ?
C6 N9 N11 C7 1(2) . . . . ?
C6 N9 C9 C13 120(3) . . . . ?
C7 N2 C6 N9 -2(2) . . . . ?
C8 N5 N10 C11 -176.1(19) . . . . ?
C8 N5 C3 N1 175.4(18) . . . . ?
O18 W4 O2 Ni1 -159.0(17) . . . . ?
O18 W4 O5 W5 -4.1(13) . . . . ?
O18 W4 O9 W3 40.0(15) . . . . ?
O18 W5 O22 W6 -6.1(13) . . . . ?
O18 W6 O8 W1 37.6(14) . . . . ?
O18 W6 O23 W4 -2.6(13) . . . . ?
O18 Si08 O17 W3 -59.7(14) 3_666 . . . ?
O18 Si08 O17 W3 120.3(14) . . . . ?
O18 Si08 O17 W4 -177.5(11) 3_666 . . . ?
O18 Si08 O17 W4 2.5(11) . . . . ?
O18 Si08 O17 W2 -116.8(15) . . . . ?
O18 Si08 O17 W2 63.2(15) 3_666 . . . ?
O18 Si08 O20 W1 119.0(14) 3_666 . . . ?
O18 Si08 O20 W1 -61.0(14) . . . . ?
O18 Si08 O20 W5 -3.0(11) 3_666 . . 3_666 ?
O18 Si08 O20 W5 177.0(11) . . . 3_666 ?
O18 Si08 O20 W2 -119.0(14) 3_666 . . . ?
O18 Si08 O20 W2 61.0(14) . . . . ?
O18 Si08 O21 W3 62.8(14) 3_666 . . 3_666 ?
O18 Si08 O21 W3 -117.2(14) . . . 3_666 ?
O18 Si08 O21 W1 121.5(15) . . . . ?
O18 Si08 O21 W1 -58.5(15) 3_666 . . . ?
O18 Si08 O21 W6 -179.7(11) 3_666 . . . ?
O18 Si08 O21 W6 0.3(11) . . . . ?
C9 N9 N11 C7 -177(2) . . . . ?
C9 N9 C6 N2 178(2) . . . . ?
C10 C17 C18 N7 -175(4) 2_755 . . . ?
C11 N1 C3 N5 3(2) . . . . ?
O19 W6 O8 W1 -155.9(14) . . . . ?
O19 W6 O23 W4 158.9(14) . . . . ?
C13 C12 C14 N4 66(3) 4_575 . . . ?
C14 N4 N12 C5 179(2) . . . . ?
C14 N4 C4 N8 -179(2) . . . . ?
O20 W1 O12 W2 7.2(13) . . . . ?
O20 W1 O14 W3 39.1(16) . . . 3_666 ?
O20 W5 O22 W6 -39.7(15) 3_666 . . . ?
O20 W2 O10 W4 43.2(17) . . . . ?
O20 W2 O11 W5 4.6(13) . . . 3_666 ?
O20 W2 O12 W1 -7.2(12) . . . . ?
O20 Si08 O17 W3 58.1(14) 3_666 . . . ?
O20 Si08 O17 W3 -121.9(14) . . . . ?
O20 Si08 O17 W4 120.2(14) . . . . ?
O20 Si08 O17 W4 -59.8(14) 3_666 . . . ?
O20 Si08 O17 W2 0.9(11) . . . . ?
O20 Si08 O17 W2 -179.1(11) 3_666 . . . ?
O20 Si08 O18 W4 116.1(14) 3_666 . . . ?
O20 Si08 O18 W4 -63.9(14) . . . . ?
O20 Si08 O18 W5 177.0(11) . . . . ?
O20 Si08 O18 W5 -3.0(11) 3_666 . . . ?
O20 Si08 O18 W6 57.2(14) . . . . ?
O20 Si08 O18 W6 -122.8(14) 3_666 . . . ?
O20 Si08 O21 W3 -57.1(14) 3_666 . . 3_666 ?
O20 Si08 O21 W3 122.9(14) . . . 3_666 ?
O20 Si08 O21 W1 1.6(10) . . . . ?
O20 Si08 O21 W1 -178.4(10) 3_666 . . . ?
O20 Si08 O21 W6 -119.6(14) . . . . ?
O20 Si08 O21 W6 60.4(14) 3_666 . . . ?
O21 W3 O3 W6 -4.8(13) 3_666 . . 3_666 ?
O21 W3 O15 W2 34.8(15) 3_666 . . . ?
O21 W1 O12 W2 40.5(15) . . . . ?
O21 W1 O14 W3 7.2(14) . . . 3_666 ?
O21 W6 O8 W1 4.9(12) . . . . ?
O21 W6 O23 W4 -35.7(15) . . . . ?
O21 Si08 O17 W3 -178.7(11) . . . . ?
O21 Si08 O17 W3 1.3(11) 3_666 . . . ?
O21 Si08 O17 W4 -116.5(14) 3_666 . . . ?
O21 Si08 O17 W4 63.5(14) . . . . ?
O21 Si08 O17 W2 -55.8(15) . . . . ?
O21 Si08 O17 W2 124.2(15) 3_666 . . . ?
O21 Si08 O18 W4 -121.4(15) . . . . ?
O21 Si08 O18 W4 58.6(15) 3_666 . . . ?
O21 Si08 O18 W5 119.5(15) . . . . ?
O21 Si08 O18 W5 -60.5(15) 3_666 . . . ?
O21 Si08 O18 W6 -0.3(11) . . . . ?
O21 Si08 O18 W6 179.7(11) 3_666 . . . ?
O21 Si08 O20 W1 178.4(11) 3_666 . . . ?
O21 Si08 O20 W1 -1.6(11) . . . . ?
O21 Si08 O20 W5 -123.6(13) . . . 3_666 ?
O21 Si08 O20 W5 56.4(13) 3_666 . . 3_666 ?
O21 Si08 O20 W2 -59.6(14) 3_666 . . . ?
O21 Si08 O20 W2 120.4(14) . . . . ?
C15 N7 C1 N3 -153(4) . . . . ?
O22 W6 O8 W1 14(3) . . . . ?
O22 W6 O23 W4 58.2(15) . . . . ?
O23 W4 O2 Ni1 -119.1(18) . . . . ?
O23 W4 O5 W5 57.7(15) . . . . ?
O23 W4 O9 W3 21(3) . . . . ?
O23 W6 O8 W1 101.0(14) . . . . ?
C18 N7 C1 N3 163(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
