# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_LBN
_database_code_depnum_ccdc_archive 'CCDC 1977766'
loop_
_audit_author_name
_audit_author_address
'Bonan Li'
;Harbin University of Science and Technology
China
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H38 Co2 N30 O44 Si W12'
_chemical_formula_sum            'C36 H38 Co2 N30 O44 Si W12'
_chemical_formula_weight         3947.03

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'
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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   22.301(5)
_cell_length_b                   20.140(5)
_cell_length_c                   17.499(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 107.336(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     7503(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      7.5
_cell_measurement_theta_max      28.100

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      3.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.487
_exptl_crystal_F_000             7056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    18.871
_shelx_estimated_absorpt_T_min   0.484
_shelx_estimated_absorpt_T_max   0.650
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.083
_exptl_absorpt_correction_T_max  0.152
_exptl_absorpt_process_details   (SADABS;Sheldrick,2003)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21779
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.392
_diffrn_reflns_theta_max         25.418
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6884
_reflns_number_gt                4460
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²+559.0441P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6884
_refine_ls_number_parameters     564
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1329
_refine_ls_wR_factor_gt          0.1188
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Si1 Si 0.5000 0.1887(4) 0.7500 0.0178(13) Uani 1 2 d S T P . .
W1 W 0.35705(4) 0.10166(4) 0.70859(6) 0.0347(2) Uani 1 1 d . U . . .
W2 W 0.39464(4) 0.18964(5) 0.55432(5) 0.0335(2) Uani 1 1 d . U . . .
W3 W 0.46269(4) 0.10102(5) 0.90425(6) 0.0384(2) Uani 1 1 d . U . . .
W4 W 0.5000 0.36467(6) 0.7500 0.0353(3) Uani 1 2 d S T P . .
W5 W 0.35715(4) 0.27705(4) 0.70859(5) 0.0330(2) Uani 1 1 d . U . . .
W6 W 0.5000 0.01361(6) 0.7500 0.0385(3) Uani 1 2 d S T P . .
W7 W 0.46199(4) 0.27666(5) 0.90391(5) 0.0368(2) Uani 1 1 d . U . . .
Co1 Co 0.28792(15) 0.47523(17) 1.1357(2) 0.0504(8) Uani 1 1 d . U . . .
O1 O 0.4457(7) 0.0612(9) 0.9789(10) 0.061(5) Uani 1 1 d . . . . .
OW1 O 0.5658(8) 0.6849(12) 0.6381(11) 0.091(7) Uani 1 1 d . . . . .
O2 O 0.5000 0.4487(10) 0.7500 0.052(6) Uani 1 2 d S T P . .
OW2 O -0.0184(10) 0.3322(14) 0.8759(14) 0.114(8) Uani 1 1 d . . . . .
O3 O 0.4458(7) 0.3159(9) 0.9795(9) 0.060(5) Uani 1 1 d . . . . .
O4 O 0.5000 -0.0695(11) 0.7500 0.061(7) Uani 1 2 d S T P . .
O5 O 0.3852(7) 0.0976(10) 0.8212(10) 0.072(6) Uani 1 1 d . . . . .
O6 O 0.4915(8) 0.0331(10) 0.8510(11) 0.078(6) Uani 1 1 d . U . . .
O8 O 0.4142(8) 0.0342(10) 0.7056(11) 0.074(5) Uani 1 1 d . U . . .
O9 O 0.3580(10) 0.1233(7) 0.6031(11) 0.072(6) Uani 1 1 d . U . . .
O10 O 0.4415(8) 0.1894(9) 0.9259(13) 0.082(5) Uani 1 1 d . U . . .
O11 O 0.4924(8) 0.3461(10) 0.8513(9) 0.078(6) Uani 1 1 d . . . . .
O12 O 0.3843(7) 0.2808(10) 0.8204(9) 0.073(6) Uani 1 1 d . U . . .
O13 O 0.3315(9) 0.1900(9) 0.7186(11) 0.076(5) Uani 1 1 d . U . . .
O14 O 0.4148(8) 0.3448(9) 0.7067(10) 0.071(5) Uani 1 1 d . U . . .
O15 O 0.2893(7) 0.3159(9) 0.6893(9) 0.057(4) Uani 1 1 d . . . . .
O16 O 0.3449(7) 0.1908(7) 0.4627(8) 0.050(4) Uani 1 1 d . . . . .
O17 O 0.2898(7) 0.0611(9) 0.6880(10) 0.061(5) Uani 1 1 d . . . . .
O18 O 0.4521(7) 0.1228(8) 0.5426(15) 0.085(7) Uani 1 1 d . . . . .
O19 O 0.4528(7) 0.2549(8) 0.5445(15) 0.094(8) Uani 1 1 d . U . . .
O20 O 0.3588(9) 0.2537(9) 0.6034(11) 0.073(5) Uani 1 1 d . U . . .
O21 O 0.4667(11) 0.1222(12) 0.7700(17) 0.033(7) Uani 0.5 1 d . . P . .
O22 O 0.4665(11) 0.2567(11) 0.7688(16) 0.026(6) Uani 0.5 1 d . . P . .
O23 O 0.4950(11) 0.1899(12) 0.6547(14) 0.030(6) Uani 0.5 1 d . . P . .
O24 O 0.4267(10) 0.1887(12) 0.7004(14) 0.026(5) Uani 0.5 1 d . . P . .
N1 N 0.3470(11) 0.5748(11) 1.4054(13) 0.064(6) Uani 1 1 d . . . . .
N2 N 0.2091(9) 0.5327(10) 1.1447(14) 0.054(6) Uani 1 1 d . . . . .
N3 N 0.1722(11) 0.5991(12) 1.2234(14) 0.071(7) Uani 1 1 d . . . . .
C9 C 0.1522(12) 0.5478(12) 1.1029(17) 0.059(7) Uani 1 1 d . U . . .
H9A H 0.1318 0.5336 1.0511 0.071 Uiso 1 1 calc R U . . .
N6 N 0.3184(9) 0.5518(10) 1.0652(11) 0.049(5) Uani 1 1 d . . . . .
N7 N 0.3616(10) 0.6308(12) 0.9638(13) 0.062(6) Uani 1 1 d . . . . .
N8 N 0.3770(9) 0.4403(11) 1.1326(12) 0.057(5) Uani 1 1 d . U . . .
C5 C 0.4172(11) 0.3910(15) 1.1571(14) 0.064(7) Uani 1 1 d . U . . .
H5A H 0.4119 0.3558 1.1889 0.077 Uiso 1 1 calc R U . . .
N11 N 0.3227(9) 0.5196(10) 1.2531(11) 0.048(5) Uani 1 1 d . U . . .
N12 N 0.4611(8) 0.4562(10) 1.0876(12) 0.049(5) Uani 1 1 d . U . . .
C1 C 0.3784(10) 0.5127(14) 1.3069(16) 0.056(7) Uani 1 1 d . . . . .
H1A H 0.4100 0.4891 1.2943 0.067 Uiso 1 1 calc R U . . .
C2 C 0.2849(12) 0.6019(12) 1.0267(13) 0.051(6) Uani 1 1 d . . . . .
H2A H 0.2454 0.6107 1.0320 0.061 Uiso 1 1 calc R U . . .
C3 C 0.3102(13) 0.6430(11) 0.9761(14) 0.052(6) Uani 1 1 d . . . . .
H3A H 0.2875 0.6800 0.9518 0.062 Uiso 1 1 calc R U . . .
C4 C 0.4061(9) 0.4811(11) 1.0902(13) 0.042(5) Uani 1 1 d . U . . .
N9 N 0.4666(10) 0.3992(11) 1.1296(13) 0.067(6) Uani 1 1 d . U . . .
H9B H 0.4976 0.3720 1.1376 0.081 Uiso 1 1 calc R U . . .
C6 C 0.3896(12) 0.5411(12) 1.3829(17) 0.060(8) Uani 1 1 d . . . . .
H6A H 0.4293 0.5360 1.4196 0.072 Uiso 1 1 calc R U . . .
C7 C 0.2808(10) 0.5548(10) 1.2755(13) 0.038(5) Uani 1 1 d . U . . .
N4 N 0.1281(9) 0.5874(12) 1.1474(15) 0.071(7) Uani 1 1 d . U . . .
H4A H 0.0908 0.6037 1.1320 0.085 Uiso 1 1 calc R U . . .
C10 C 0.2193(11) 0.5627(11) 1.2142(16) 0.047(6) Uani 1 1 d . . . . .
C12 C 0.2934(13) 0.5827(14) 1.3503(16) 0.064(8) Uani 1 1 d . . . . .
H12A H 0.2625 0.6083 1.3621 0.077 Uiso 1 1 calc R U . . .
C13 C 0.3961(12) 0.5834(11) 1.0043(14) 0.047(6) Uani 1 1 d . . . . .
H13A H 0.4369 0.5787 1.0016 0.056 Uiso 1 1 calc R U . . .
C14 C 0.3744(10) 0.5385(12) 1.0523(12) 0.044(6) Uani 1 1 d . . . . .
N10 N 0.2289(9) 0.4222(12) 1.0309(11) 0.086(7) Uani 1 1 d G U . . .
C18 C 0.2196(12) 0.3563(13) 1.0481(13) 0.132(12) Uani 1 1 d G U . . .
C20 C 0.1741(14) 0.3186(10) 0.9939(19) 0.175(15) Uani 1 1 d G U . . .
H20A H 0.1678 0.2745 1.0054 0.210 Uiso 1 1 calc R U . . .
N15 N 0.1380(11) 0.3467(15) 0.9225(16) 0.182(15) Uani 1 1 d G U . . .
C19 C 0.1474(10) 0.4126(16) 0.9053(11) 0.123(15) Uani 1 1 d G U . . .
H19A H 0.1233 0.4314 0.8575 0.147 Uiso 1 1 calc R U . . .
C16 C 0.1929(10) 0.4503(10) 0.9595(14) 0.125(15) Uani 1 1 d G . . . .
H16A H 0.1991 0.4944 0.9480 0.150 Uiso 1 1 calc R U . . .
N5 N 0.2734(8) 0.3796(9) 1.1807(14) 0.080(8) Uani 1 1 d G U . . .
C17 C 0.3035(9) 0.3378(12) 1.2499(13) 0.105(10) Uani 1 1 d G U . . .
H17A H 0.3294 0.3525 1.2990 0.126 Uiso 1 1 calc R U . . .
N13 N 0.2858(12) 0.2688(11) 1.2282(17) 0.139(13) Uani 1 1 d G U . . .
H13B H 0.2974 0.2348 1.2586 0.167 Uiso 1 1 calc R U . . .
N14 N 0.2447(11) 0.2680(11) 1.1455(17) 0.125(13) Uani 1 1 d G . . . .
C15 C 0.2370(10) 0.3364(13) 1.1161(12) 0.105(12) Uani 1 1 d G U . . .


_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
Si1 O24 1.61(2) 2_656 ?
Si1 O24 1.61(2) . ?
Si1 O21 1.62(3) . ?
Si1 O21 1.62(3) 2_656 ?
Si1 O22 1.64(2) . ?
Si1 O22 1.64(2) 2_656 ?
Si1 O23 1.64(2) 2_656 ?
Si1 O23 1.64(2) . ?
W1 O17 1.650(15) . ?
W1 O8 1.875(17) . ?
W1 O5 1.883(17) . ?
W1 O13 1.893(19) . ?
W1 O9 1.903(17) . ?
W1 O24 2.37(2) . ?
W1 O21 2.40(2) . ?
W2 O16 1.655(13) . ?
W2 O20 1.859(18) . ?
W2 O19 1.890(16) . ?
W2 O9 1.897(16) . ?
W2 O18 1.911(15) . ?
W2 O23 2.40(2) . ?
W2 O24 2.44(2) . ?
W3 O1 1.670(15) . ?
W3 O6 1.873(18) . ?
W3 O5 1.899(15) . ?
W3 O18 1.902(16) 2_656 ?
W3 O10 1.907(19) . ?
W3 O23 2.40(2) 2_656 ?
W3 O21 2.42(3) . ?
W4 O2 1.69(2) . ?
W4 O14 1.868(17) 2_656 ?
W4 O14 1.868(17) . ?
W4 O11 1.868(16) 2_656 ?
W4 O11 1.868(16) . ?
W4 O22 2.35(2) . ?
W4 O22 2.35(2) 2_656 ?
W5 O15 1.647(14) . ?
W5 O13 1.868(19) . ?
W5 O12 1.870(15) . ?
W5 O14 1.881(17) . ?
W5 O20 1.910(18) . ?
W5 O22 2.39(2) . ?
W5 O24 2.39(2) . ?
W6 O4 1.67(2) . ?
W6 O6 1.874(19) 2_656 ?
W6 O6 1.874(19) . ?
W6 O8 1.885(17) . ?
W6 O8 1.885(17) 2_656 ?
W6 O21 2.37(2) . ?
W6 O21 2.37(2) 2_656 ?
W7 O3 1.669(14) . ?
W7 O10 1.885(19) . ?
W7 O19 1.896(16) 2_656 ?
W7 O11 1.907(17) . ?
W7 O12 1.907(15) . ?
W7 O23 2.37(2) 2_656 ?
W7 O22 2.43(3) . ?
Co1 N8 2.12(2) . ?
Co1 N5 2.141(18) . ?
Co1 N2 2.150(19) . ?
Co1 N11 2.16(2) . ?
Co1 N10 2.190(17) . ?
Co1 N6 2.21(2) . ?
O18 W3 1.902(16) 2_656 ?
O19 W7 1.896(16) 2_656 ?
O22 O22 1.80(5) 2_656 ?
O23 W7 2.37(2) 2_656 ?
O23 W3 2.40(2) 2_656 ?
N1 C12 1.30(3) . ?
N1 C6 1.32(3) . ?
N2 C9 1.30(3) . ?
N2 C10 1.32(3) . ?
N3 C10 1.33(3) . ?
N3 N4 1.42(3) . ?
C9 N4 1.33(3) . ?
N6 C2 1.31(3) . ?
N6 C14 1.36(3) . ?
N7 C3 1.25(3) . ?
N7 C13 1.30(3) . ?
N8 C5 1.32(3) . ?
N8 C4 1.39(3) . ?
C5 N9 1.34(3) . ?
N11 C7 1.32(3) . ?
N11 C1 1.32(3) . ?
N12 C4 1.34(3) . ?
N12 N9 1.35(3) . ?
C1 C6 1.40(4) . ?
C2 C3 1.44(3) . ?
C4 C14 1.41(3) . ?
C7 C12 1.38(3) . ?
C7 C10 1.48(3) . ?
C13 C14 1.41(3) . ?
N10 C18 1.3900 . ?
N10 C16 1.3900 . ?
C18 C15 1.20(3) . ?
C18 C20 1.3900 . ?
C20 N15 1.3900 . ?
N15 C19 1.3900 . ?
C19 C16 1.3900 . ?
N5 C17 1.464(14) . ?
N5 C15 1.464(14) . ?
C17 N13 1.464(14) . ?
N13 N14 1.464(14) . ?
N14 C15 1.464(14) . ?

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
O24 Si1 O24 179.9(18) 2_656 . ?
O24 Si1 O21 110.0(13) 2_656 . ?
O24 Si1 O21 70.1(12) . . ?
O24 Si1 O21 70.1(12) 2_656 2_656 ?
O24 Si1 O21 110.0(13) . 2_656 ?
O21 Si1 O21 68.4(18) . 2_656 ?
O24 Si1 O22 110.0(13) 2_656 . ?
O24 Si1 O22 69.9(12) . . ?
O21 Si1 O22 112.5(11) . . ?
O21 Si1 O22 178.9(14) 2_656 . ?
O24 Si1 O22 69.9(12) 2_656 2_656 ?
O24 Si1 O22 110.0(13) . 2_656 ?
O21 Si1 O22 178.9(14) . 2_656 ?
O21 Si1 O22 112.5(11) 2_656 2_656 ?
O22 Si1 O22 66.7(16) . 2_656 ?
O24 Si1 O23 72.6(12) 2_656 2_656 ?
O24 Si1 O23 107.4(12) . 2_656 ?
O21 Si1 O23 71.9(13) . 2_656 ?
O21 Si1 O23 109.7(13) 2_656 2_656 ?
O22 Si1 O23 71.3(13) . 2_656 ?
O22 Si1 O23 107.2(13) 2_656 2_656 ?
O24 Si1 O23 107.4(12) 2_656 . ?
O24 Si1 O23 72.6(12) . . ?
O21 Si1 O23 109.7(14) . . ?
O21 Si1 O23 71.9(13) 2_656 . ?
O22 Si1 O23 107.2(13) . . ?
O22 Si1 O23 71.3(13) 2_656 . ?
O23 Si1 O23 178.2(18) 2_656 . ?
O17 W1 O8 102.5(9) . . ?
O17 W1 O5 101.8(8) . . ?
O8 W1 O5 88.8(7) . . ?
O17 W1 O13 101.9(8) . . ?
O8 W1 O13 155.6(8) . . ?
O5 W1 O13 87.7(8) . . ?
O17 W1 O9 100.0(8) . . ?
O8 W1 O9 86.3(8) . . ?
O5 W1 O9 158.2(9) . . ?
O13 W1 O9 88.0(7) . . ?
O17 W1 O24 157.0(9) . . ?
O8 W1 O24 94.1(8) . . ?
O5 W1 O24 94.3(8) . . ?
O13 W1 O24 62.1(8) . . ?
O9 W1 O24 64.9(8) . . ?
O17 W1 O21 157.3(9) . . ?
O8 W1 O21 61.7(8) . . ?
O5 W1 O21 63.9(9) . . ?
O13 W1 O21 95.3(8) . . ?
O9 W1 O21 95.2(9) . . ?
O24 W1 O21 45.7(8) . . ?
O16 W2 O20 100.5(8) . . ?
O16 W2 O19 100.5(9) . . ?
O20 W2 O19 87.8(8) . . ?
O16 W2 O9 101.1(8) . . ?
O20 W2 O9 88.8(7) . . ?
O19 W2 O9 158.5(10) . . ?
O16 W2 O18 100.5(9) . . ?
O20 W2 O18 159.0(9) . . ?
O19 W2 O18 88.9(7) . . ?
O9 W2 O18 86.8(8) . . ?
O16 W2 O23 156.7(8) . . ?
O20 W2 O23 95.5(9) . . ?
O19 W2 O23 63.2(9) . . ?
O9 W2 O23 96.1(9) . . ?
O18 W2 O23 64.6(9) . . ?
O16 W2 O24 156.5(8) . . ?
O20 W2 O24 63.4(8) . . ?
O19 W2 O24 96.1(10) . . ?
O9 W2 O24 63.5(8) . . ?
O18 W2 O24 96.3(9) . . ?
O23 W2 O24 46.8(8) . . ?
O1 W3 O6 103.3(9) . . ?
O1 W3 O5 102.4(8) . . ?
O6 W3 O5 87.8(7) . . ?
O1 W3 O18 98.9(9) . 2_656 ?
O6 W3 O18 88.3(8) . 2_656 ?
O5 W3 O18 158.7(9) . 2_656 ?
O1 W3 O10 99.5(9) . . ?
O6 W3 O10 157.2(9) . . ?
O5 W3 O10 87.9(8) . . ?
O18 W3 O10 87.6(7) 2_656 . ?
O1 W3 O23 155.0(9) . 2_656 ?
O6 W3 O23 95.4(9) . 2_656 ?
O5 W3 O23 94.7(9) . 2_656 ?
O18 W3 O23 64.8(8) 2_656 2_656 ?
O10 W3 O23 62.7(8) . 2_656 ?
O1 W3 O21 158.2(9) . . ?
O6 W3 O21 61.8(8) . . ?
O5 W3 O21 63.3(8) . . ?
O18 W3 O21 96.5(9) 2_656 . ?
O10 W3 O21 96.4(9) . . ?
O23 W3 O21 46.8(8) 2_656 . ?
O2 W4 O14 102.4(6) . 2_656 ?
O2 W4 O14 102.4(6) . . ?
O14 W4 O14 155.3(12) 2_656 . ?
O2 W4 O11 101.6(7) . 2_656 ?
O14 W4 O11 88.5(7) 2_656 2_656 ?
O14 W4 O11 86.6(8) . 2_656 ?
O2 W4 O11 101.6(7) . . ?
O14 W4 O11 86.6(8) 2_656 . ?
O14 W4 O11 88.5(7) . . ?
O11 W4 O11 156.9(13) 2_656 . ?
O2 W4 O22 157.5(6) . . ?
O14 W4 O22 94.1(8) 2_656 . ?
O14 W4 O22 62.1(8) . . ?
O11 W4 O22 94.0(9) 2_656 . ?
O11 W4 O22 63.9(9) . . ?
O2 W4 O22 157.5(6) . 2_656 ?
O14 W4 O22 62.1(8) 2_656 2_656 ?
O14 W4 O22 94.1(8) . 2_656 ?
O11 W4 O22 63.9(9) 2_656 2_656 ?
O11 W4 O22 94.0(9) . 2_656 ?
O22 W4 O22 45.0(11) . 2_656 ?
O15 W5 O13 100.1(8) . . ?
O15 W5 O12 100.7(8) . . ?
O13 W5 O12 87.3(8) . . ?
O15 W5 O14 104.0(8) . . ?
O13 W5 O14 155.8(8) . . ?
O12 W5 O14 88.8(7) . . ?
O15 W5 O20 101.5(8) . . ?
O13 W5 O20 87.4(8) . . ?
O12 W5 O20 157.7(9) . . ?
O14 W5 O20 87.3(8) . . ?
O15 W5 O22 158.1(8) . . ?
O13 W5 O22 95.7(8) . . ?
O12 W5 O22 64.9(8) . . ?
O14 W5 O22 61.2(8) . . ?
O20 W5 O22 94.2(9) . . ?
O15 W5 O24 156.0(8) . . ?
O13 W5 O24 62.0(8) . . ?
O12 W5 O24 94.6(9) . . ?
O14 W5 O24 94.6(8) . . ?
O20 W5 O24 63.9(8) . . ?
O22 W5 O24 45.8(8) . . ?
O4 W6 O6 102.1(6) . 2_656 ?
O4 W6 O6 102.1(6) . . ?
O6 W6 O6 155.8(12) 2_656 . ?
O4 W6 O8 102.7(6) . . ?
O6 W6 O8 86.6(8) 2_656 . ?
O6 W6 O8 88.1(8) . . ?
O4 W6 O8 102.7(6) . 2_656 ?
O6 W6 O8 88.1(8) 2_656 2_656 ?
O6 W6 O8 86.6(8) . 2_656 ?
O8 W6 O8 154.6(12) . 2_656 ?
O4 W6 O21 157.4(6) . . ?
O6 W6 O21 94.0(9) 2_656 . ?
O6 W6 O21 62.8(9) . . ?
O8 W6 O21 62.2(8) . . ?
O8 W6 O21 93.5(9) 2_656 . ?
O4 W6 O21 157.4(6) . 2_656 ?
O6 W6 O21 62.8(9) 2_656 2_656 ?
O6 W6 O21 94.0(9) . 2_656 ?
O8 W6 O21 93.5(9) . 2_656 ?
O8 W6 O21 62.2(8) 2_656 2_656 ?
O21 W6 O21 45.2(13) . 2_656 ?
O3 W7 O10 99.0(9) . . ?
O3 W7 O19 98.9(9) . 2_656 ?
O10 W7 O19 87.5(7) . 2_656 ?
O3 W7 O11 103.2(9) . . ?
O10 W7 O11 157.7(9) . . ?
O19 W7 O11 87.1(8) 2_656 . ?
O3 W7 O12 103.0(8) . . ?
O10 W7 O12 88.7(8) . . ?
O19 W7 O12 158.1(9) 2_656 . ?
O11 W7 O12 88.3(6) . . ?
O3 W7 O23 154.5(9) . 2_656 ?
O10 W7 O23 63.5(9) . 2_656 ?
O19 W7 O23 63.8(9) 2_656 2_656 ?
O11 W7 O23 94.8(9) . 2_656 ?
O12 W7 O23 95.4(9) . 2_656 ?
O3 W7 O22 158.5(8) . . ?
O10 W7 O22 97.3(8) . . ?
O19 W7 O22 95.7(9) 2_656 . ?
O11 W7 O22 61.8(8) . . ?
O12 W7 O22 63.5(8) . . ?
O23 W7 O22 46.9(8) 2_656 . ?
N8 Co1 N5 87.5(8) . . ?
N8 Co1 N2 166.5(8) . . ?
N5 Co1 N2 104.0(7) . . ?
N8 Co1 N11 95.0(8) . . ?
N5 Co1 N11 94.2(8) . . ?
N2 Co1 N11 77.2(8) . . ?
N8 Co1 N10 98.6(8) . . ?
N5 Co1 N10 75.5(9) . . ?
N2 Co1 N10 91.3(8) . . ?
N11 Co1 N10 162.5(8) . . ?
N8 Co1 N6 76.8(8) . . ?
N5 Co1 N6 160.1(8) . . ?
N2 Co1 N6 93.4(7) . . ?
N11 Co1 N6 99.2(7) . . ?
N10 Co1 N6 94.6(8) . . ?
W1 O5 W3 138.0(10) . . ?
W3 O6 W6 140.2(11) . . ?
W1 O8 W6 139.7(11) . . ?
W2 O9 W1 136.7(10) . . ?
W7 O10 W3 137.8(11) . . ?
W4 O11 W7 138.7(11) . . ?
W5 O12 W7 137.4(10) . . ?
W5 O13 W1 139.8(11) . . ?
W4 O14 W5 140.0(11) . . ?
W3 O18 W2 135.6(12) 2_656 . ?
W2 O19 W7 137.3(12) . 2_656 ?
W2 O20 W5 138.7(11) . . ?
Si1 O21 W6 123.2(13) . . ?
Si1 O21 W1 121.2(13) . . ?
W6 O21 W1 95.6(9) . . ?
Si1 O21 W3 120.6(13) . . ?
W6 O21 W3 94.9(9) . . ?
W1 O21 W3 94.4(9) . . ?
Si1 O22 O22 56.7(8) . 2_656 ?
Si1 O22 W4 124.1(12) . . ?
O22 O22 W4 67.5(6) 2_656 . ?
Si1 O22 W5 121.4(13) . . ?
O22 O22 W5 133(2) 2_656 . ?
W4 O22 W5 96.0(8) . . ?
Si1 O22 W7 119.2(12) . . ?
O22 O22 W7 129(2) 2_656 . ?
W4 O22 W7 95.2(9) . . ?
W5 O22 W7 93.9(8) . . ?
Si1 O23 W7 122.6(14) . 2_656 ?
Si1 O23 W3 120.7(12) . 2_656 ?
W7 O23 W3 95.9(9) 2_656 2_656 ?
Si1 O23 W2 120.7(13) . . ?
W7 O23 W2 95.4(8) 2_656 . ?
W3 O23 W2 94.8(9) 2_656 . ?
Si1 O24 W1 123.1(13) . . ?
Si1 O24 W5 122.8(13) . . ?
W1 O24 W5 95.6(8) . . ?
Si1 O24 W2 119.9(12) . . ?
W1 O24 W2 94.4(8) . . ?
W5 O24 W2 93.7(8) . . ?
C12 N1 C6 115(2) . . ?
C9 N2 C10 106(2) . . ?
C9 N2 Co1 140(2) . . ?
C10 N2 Co1 113.2(17) . . ?
C10 N3 N4 98(2) . . ?
N2 C9 N4 108(3) . . ?
C2 N6 C14 118(2) . . ?
C2 N6 Co1 126.9(17) . . ?
C14 N6 Co1 114.0(15) . . ?
C3 N7 C13 118(2) . . ?
C5 N8 C4 103.7(19) . . ?
C5 N8 Co1 142.3(17) . . ?
C4 N8 Co1 114.0(16) . . ?
N9 C5 N8 110(2) . . ?
C7 N11 C1 116(2) . . ?
C7 N11 Co1 114.7(15) . . ?
C1 N11 Co1 129.0(19) . . ?
C4 N12 N9 104(2) . . ?
N11 C1 C6 120(2) . . ?
N6 C2 C3 119(2) . . ?
N7 C3 C2 122(3) . . ?
N12 C4 N8 112(2) . . ?
N12 C4 C14 129(2) . . ?
N8 C4 C14 119.1(19) . . ?
C5 N9 N12 111(2) . . ?
N1 C6 C1 124(2) . . ?
N11 C7 C12 123(2) . . ?
N11 C7 C10 115(2) . . ?
C12 C7 C10 122(2) . . ?
C9 N4 N3 111(2) . . ?
N2 C10 N3 116(2) . . ?
N2 C10 C7 119(2) . . ?
N3 C10 C7 125(2) . . ?
N1 C12 C7 122(3) . . ?
N7 C13 C14 123(2) . . ?
N6 C14 C4 116(2) . . ?
N6 C14 C13 118(2) . . ?
C4 C14 C13 126(2) . . ?
C18 N10 C16 120.0 . . ?
C18 N10 Co1 112.1(15) . . ?
C16 N10 Co1 126.6(15) . . ?
C15 C18 N10 120(3) . . ?
C15 C18 C20 117(2) . . ?
N10 C18 C20 120.0 . . ?
C18 C20 N15 120.0 . . ?
C20 N15 C19 120.0 . . ?
C16 C19 N15 120.0 . . ?
C19 C16 N10 120.0 . . ?
C17 N5 C15 108.0 . . ?
C17 N5 Co1 137.6(14) . . ?
C15 N5 Co1 111.1(15) . . ?
N5 C17 N13 108.0 . . ?
N14 N13 C17 108.0 . . ?
N13 N14 C15 108.0 . . ?
C18 C15 N14 129(3) . . ?
C18 C15 N5 120(2) . . ?
N14 C15 N5 108.0 . . ?

_refine_diff_density_max         2.269
_refine_diff_density_min         -1.895
_refine_diff_density_rms         0.413

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_LBN_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1977772'
loop_
_audit_author_name
_audit_author_address
'Bonan Li' 'Harbin University of Science and Technology'
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H38 Cd2 N30 O44 Si W12'
_chemical_formula_sum            'C36 H38 Cd2 N30 O44 Si W12'
_chemical_formula_weight         4053.98

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'
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'
Cd Cd -0.8075 1.2024 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   22.237(5)
_cell_length_b                   20.176(5)
_cell_length_c                   17.670(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 106.768(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     7591(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      7.5
_cell_measurement_theta_max      28.100

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.540
_exptl_crystal_F_000             7224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    18.776
_shelx_estimated_absorpt_T_min   0.485
_shelx_estimated_absorpt_T_max   0.651
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.084
_exptl_absorpt_correction_T_max  0.153
_exptl_absorpt_process_details   (SADABS;Sheldrick,2003)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23917
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.019
_diffrn_reflns_theta_max         28.442
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9202
_reflns_number_gt                7085
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+668.8837P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9202
_refine_ls_number_parameters     584
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1401
_refine_ls_wR_factor_gt          0.1288
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.10550(3) 0.31013(3) 0.44277(3) 0.02977(13) Uani 1 1 d . . . . .
W2 W -0.03804(3) 0.22315(3) 0.40306(4) 0.03309(15) Uani 1 1 d . U . . .
W3 W -0.14332(3) 0.22218(3) 0.21039(4) 0.03078(14) Uani 1 1 d . . . . .
W4 W 0.0000 0.48544(4) 0.2500 0.0370(2) Uani 1 2 d S T P . .
W5 W 0.0000 0.13467(4) 0.2500 0.02871(18) Uani 1 2 d S T P . .
W6 W -0.03735(3) 0.39867(3) 0.40402(4) 0.03001(14) Uani 1 1 d . U . . .
W7 W -0.14351(3) 0.39731(3) 0.21137(4) 0.03195(14) Uani 1 1 d . U . . .
Cd1 Cd 0.22000(7) -0.01878(8) 0.35952(9) 0.0554(4) Uani 1 1 d . . . . .
Si1 Si 0.0000 0.3106(2) 0.2500 0.0123(7) Uani 1 2 d S T P . .
N1 N 0.1185(7) -0.0504(9) 0.3605(9) 0.053(4) Uani 1 1 d . . . . .
N2 N 0.3615(14) -0.1486(14) 0.5699(18) 0.117(7) Uani 1 1 d . U . . .
N15 N 0.1822(6) 0.0583(8) 0.4390(9) 0.048(4) Uani 1 1 d . . . . .
C11 C 0.2057(11) -0.1700(18) 0.2740(17) 0.087(8) Uani 1 1 d . . . . .
H11A H 0.1816 -0.1552 0.2248 0.105 Uiso 1 1 calc R U . . .
C16 C 0.0784(10) -0.0996(12) 0.3368(13) 0.067(6) Uani 1 1 d . . . . .
H16A H 0.0829 -0.1340 0.3037 0.080 Uiso 1 1 calc R U . . .
N5 N 0.2565(12) -0.2419(14) 0.369(2) 0.118(9) Uani 1 1 d . U . . .
N6 N 0.1354(8) 0.1332(8) 0.5404(11) 0.058(4) Uani 1 1 d . . . . .
N7 N 0.2907(9) -0.0731(17) 0.4716(11) 0.100(9) Uani 1 1 d . . . . .
N8 N 0.3024(7) 0.0447(7) 0.3428(9) 0.049(4) Uani 1 1 d . . . . .
N9 N 0.2318(10) -0.1298(10) 0.3302(13) 0.071(5) Uani 1 1 d . . . . .
N10 N 0.1849(6) 0.0301(7) 0.2325(8) 0.041(3) Uani 1 1 d . . . . .
C12 C 0.3592(8) 0.0630(9) 0.3796(11) 0.048(4) Uani 1 1 d . . . . .
H12A H 0.3816 0.0504 0.4305 0.057 Uiso 1 1 calc R U . . .
N12 N 0.3350(8) 0.1123(8) 0.2625(10) 0.056(4) Uani 1 1 d . . . . .
N13 N 0.1603(9) 0.0822(9) 0.0828(11) 0.063(4) Uani 1 1 d . . . . .
N14 N 0.0386(7) -0.0369(8) 0.4148(10) 0.052(4) Uani 1 1 d . . . . .
O1 O 0.0000 0.5689(7) 0.2500 0.051(4) Uani 1 2 d S T P . .
O2 O 0.0744(7) 0.3114(8) 0.3023(9) 0.018(3) Uani 0.5 1 d . . P . .
O1W O 0.4886(9) 0.1845(11) 0.3796(12) 0.104(7) Uani 1 1 d . . . . .
O3 O 0.0000 0.0500(7) 0.2500 0.058(5) Uani 1 2 d S TU P . .
O2W O -0.0660(7) -0.1817(8) 0.3591(10) 0.073(4) Uani 1 1 d . . . . .
O4 O -0.1148(7) 0.4025(8) 0.3230(8) 0.073(4) Uani 1 1 d . U . . .
O5 O -0.1691(9) 0.3097(6) 0.2229(8) 0.069(4) Uani 1 1 d . U . . .
O6 O 0.1559(6) 0.3105(5) 0.5346(8) 0.053(3) Uani 1 1 d . . . . .
O7 O -0.1413(10) 0.2458(6) 0.1069(10) 0.092(7) Uani 1 1 d . . . . .
O8 O -0.0872(7) 0.4679(8) 0.2074(7) 0.075(4) Uani 1 1 d . U . . .
O9 O -0.0086(6) 0.4669(8) 0.3520(8) 0.076(5) Uani 1 1 d . U . . .
O10 O -0.0535(6) 0.1828(6) 0.4789(7) 0.048(3) Uani 1 1 d . . . . .
O11 O 0.1416(9) 0.3757(6) 0.3942(10) 0.082(6) Uani 1 1 d . . . . .
O12 O -0.0349(8) 0.2442(7) 0.2710(10) 0.018(3) Uani 0.5 1 d . U P . .
O13 O -0.2117(5) 0.1814(6) 0.1903(8) 0.046(3) Uani 1 1 d . . . . .
O14 O -0.0549(6) 0.4394(7) 0.4774(8) 0.062(4) Uani 1 1 d . . . . .
O15 O -0.1152(7) 0.2179(9) 0.3232(8) 0.075(4) Uani 1 1 d . U . . .
O23 O -0.2116(6) 0.4394(7) 0.1920(7) 0.053(3) Uani 1 1 d . . . . .
O16 O 0.0480(6) 0.3768(6) 0.4565(10) 0.065(4) Uani 1 1 d . U . . .
O17 O -0.0344(8) 0.3751(8) 0.2706(10) 0.021(3) Uani 0.5 1 d . . P . .
O18 O 0.0466(5) 0.2461(6) 0.4544(11) 0.070(4) Uani 1 1 d . U . . .
O19 O 0.0860(6) 0.1527(9) 0.2924(7) 0.079(5) Uani 1 1 d . . . . .
O20 O -0.0594(6) 0.3110(6) 0.4252(11) 0.070(4) Uani 1 1 d . U . . .
O21 O 0.0080(6) 0.1520(10) 0.1471(8) 0.082(6) Uani 1 1 d . . . . .
O22 O 0.0073(8) 0.3115(8) 0.3468(9) 0.018(3) Uani 0.5 1 d . . P . .
C1 C 0.1911(9) 0.1448(10) 0.5304(12) 0.055(5) Uani 1 1 d . . . . .
H1A H 0.2154 0.1790 0.5588 0.066 Uiso 1 1 calc R U . . .
C2 C 0.3394(15) -0.1836(18) 0.516(2) 0.102(9) Uani 1 1 d . U . . .
H2A H 0.3477 -0.2282 0.5101 0.122 Uiso 1 1 calc R U . . .
C3 C 0.2147(8) 0.1082(9) 0.4792(11) 0.046(4) Uani 1 1 d . . . . .
H3A H 0.2538 0.1187 0.4731 0.055 Uiso 1 1 calc R U . . .
C4 C 0.3249(12) -0.0462(16) 0.5389(16) 0.085(6) Uani 1 1 d . U . . .
H4A H 0.3230 -0.0013 0.5498 0.101 Uiso 1 1 calc R U . . .
C5 C 0.1011(8) 0.0846(9) 0.4976(10) 0.044(4) Uani 1 1 d . . . . .
H5A H 0.0606 0.0773 0.5007 0.053 Uiso 1 1 calc R U . . .
C6 C 0.2655(11) -0.1692(15) 0.3908(18) 0.087(7) Uani 1 1 d . U . . .
C7 C 0.0926(7) -0.0138(9) 0.4059(10) 0.041(4) Uani 1 1 d . . . . .
C8 C 0.2975(12) -0.142(2) 0.4618(18) 0.103(11) Uani 1 1 d . U . . .
C9 C 0.1245(8) 0.0445(8) 0.4483(10) 0.040(4) Uani 1 1 d . . . . .
C10 C 0.3613(13) -0.0869(14) 0.5885(17) 0.081(6) Uani 1 1 d . U . . .
H10A H 0.3868 -0.0717 0.6368 0.097 Uiso 1 1 calc R U . . .
N3 N 0.2155(11) -0.2362(13) 0.2911(18) 0.109(9) Uani 1 1 d . U . . .
H3B H 0.1997 -0.2685 0.2600 0.131 Uiso 1 1 calc R U . . .
N11 N 0.3804(7) 0.1029(8) 0.3326(12) 0.062(5) Uani 1 1 d . . . . .
H11B H 0.4173 0.1203 0.3448 0.074 Uiso 1 1 calc R U . . .
C13 C 0.2136(9) 0.0909(9) 0.1350(12) 0.053(4) Uani 1 1 d . . . . .
H13A H 0.2443 0.1152 0.1210 0.063 Uiso 1 1 calc R U . . .
C14 C 0.1179(8) 0.0504(9) 0.1046(10) 0.046(4) Uani 1 1 d . . . . .
H14A H 0.0785 0.0451 0.0683 0.055 Uiso 1 1 calc R U . . .
C15 C 0.2279(8) 0.0650(9) 0.2132(10) 0.045(4) Uani 1 1 d . . . . .
N4 N 0.0296(7) -0.0925(8) 0.3679(10) 0.052(4) Uani 1 1 d . . . . .
H4B H -0.0021 -0.1188 0.3596 0.062 Uiso 1 1 calc R U . . .
C17 C 0.1282(9) 0.0235(9) 0.1806(11) 0.053(5) Uani 1 1 d . . . . .
H17A H 0.0962 0.0015 0.1944 0.064 Uiso 1 1 calc R U . . .
C18 C 0.2890(8) 0.0751(8) 0.2718(10) 0.040(4) Uani 1 1 d . . . . .


_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 1.685(12) . ?
W1 O7 1.869(13) 2 ?
W1 O11 1.879(13) . ?
W1 O18 1.893(13) . ?
W1 O16 1.919(12) . ?
W1 O22 2.346(16) . ?
W1 O2 2.376(16) . ?
W2 O10 1.685(11) . ?
W2 O15 1.884(13) . ?
W2 O18 1.896(12) . ?
W2 O20 1.905(13) . ?
W2 O21 1.906(15) 2 ?
W2 O12 2.392(16) . ?
W2 O22 2.400(17) . ?
W3 O13 1.674(10) . ?
W3 O5 1.889(13) . ?
W3 O7 1.903(14) . ?
W3 O15 1.911(13) . ?
W3 O19 1.905(14) 2 ?
W3 O12 2.380(16) . ?
W3 O2 2.415(16) 2 ?
W4 O1 1.683(15) . ?
W4 O9 1.904(14) . ?
W4 O9 1.904(14) 2 ?
W4 O8 1.899(13) . ?
W4 O8 1.899(13) 2 ?
W4 O17 2.416(16) 2 ?
W4 O17 2.416(16) . ?
W5 O3 1.708(14) . ?
W5 O19 1.877(12) . ?
W5 O19 1.877(12) 2 ?
W5 O21 1.909(13) . ?
W5 O21 1.909(13) 2 ?
W5 O12 2.406(15) 2 ?
W5 O12 2.406(15) . ?
W6 O14 1.673(12) . ?
W6 O9 1.867(13) . ?
W6 O4 1.897(13) . ?
W6 O20 1.901(12) . ?
W6 O16 1.909(12) . ?
W6 O22 2.384(16) . ?
W6 O17 2.424(17) . ?
W7 O23 1.682(11) . ?
W7 O5 1.886(12) . ?
W7 O4 1.894(13) . ?
W7 O8 1.912(12) . ?
W7 O11 1.928(14) 2 ?
W7 O2 2.375(16) 2 ?
W7 O17 2.391(17) . ?
Cd1 N8 2.323(17) . ?
Cd1 N9 2.33(2) . ?
Cd1 N1 2.351(16) . ?
Cd1 N10 2.368(14) . ?
Cd1 N15 2.403(17) . ?
Cd1 N7 2.41(2) . ?
Si1 O17 1.604(17) . ?
Si1 O17 1.604(17) 2 ?
Si1 O2 1.647(15) 2 ?
Si1 O2 1.647(15) . ?
Si1 O12 1.645(16) . ?
Si1 O12 1.645(16) 2 ?
Si1 O22 1.672(15) . ?
Si1 O22 1.672(15) 2 ?
N1 C7 1.34(2) . ?
N1 C16 1.32(3) . ?
N2 C2 1.18(4) . ?
N2 C10 1.29(3) . ?
N15 C3 1.32(2) . ?
N15 C9 1.37(2) . ?
C11 N3 1.37(4) . ?
C11 N9 1.28(3) . ?
C16 N4 1.36(3) . ?
N5 N3 1.42(4) . ?
N5 C6 1.51(4) . ?
N6 C1 1.32(3) . ?
N6 C5 1.34(2) . ?
N7 C4 1.33(3) . ?
N7 C8 1.42(4) . ?
N8 C12 1.30(2) . ?
N8 C18 1.35(2) . ?
N9 C6 1.37(3) . ?
N10 C15 1.31(2) . ?
N10 C17 1.34(2) . ?
C12 N11 1.34(3) . ?
N12 C18 1.32(2) . ?
N12 N11 1.37(2) . ?
N13 C13 1.29(2) . ?
N13 C14 1.29(3) . ?
N14 C7 1.34(2) . ?
N14 N4 1.37(2) . ?
O2 W7 2.374(16) 2 ?
O2 W3 2.415(16) 2 ?
O7 W1 1.869(13) 2 ?
O11 W7 1.928(14) 2 ?
O19 W3 1.905(14) 2 ?
O21 W2 1.906(15) 2 ?
C1 C3 1.38(3) . ?
C2 C8 1.40(4) . ?
C4 C10 1.30(4) . ?
C5 C9 1.39(2) . ?
C6 C8 1.36(5) . ?
C7 C9 1.46(2) . ?
C13 C15 1.43(3) . ?
C14 C17 1.40(3) . ?
C15 C18 1.46(2) . ?

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 O7 101.5(8) . 2 ?
O6 W1 O11 100.6(8) . . ?
O7 W1 O11 88.7(5) 2 . ?
O6 W1 O18 100.8(7) . . ?
O7 W1 O18 88.8(7) 2 . ?
O11 W1 O18 158.6(8) . . ?
O6 W1 O16 99.0(6) . . ?
O7 W1 O16 159.4(8) 2 . ?
O11 W1 O16 87.3(6) . . ?
O18 W1 O16 87.5(5) . . ?
O6 W1 O22 156.5(6) . . ?
O7 W1 O22 95.9(8) 2 . ?
O11 W1 O22 95.4(7) . . ?
O18 W1 O22 63.7(6) . . ?
O16 W1 O22 64.5(6) . . ?
O6 W1 O2 156.6(6) . . ?
O7 W1 O2 63.4(7) 2 . ?
O11 W1 O2 63.2(7) . . ?
O18 W1 O2 96.8(7) . . ?
O16 W1 O2 97.0(6) . . ?
O22 W1 O2 46.8(6) . . ?
O10 W2 O15 102.6(7) . . ?
O10 W2 O18 98.0(7) . . ?
O15 W2 O18 159.4(8) . . ?
O10 W2 O20 99.6(7) . . ?
O15 W2 O20 88.8(6) . . ?
O18 W2 O20 86.9(5) . . ?
O10 W2 O21 100.7(7) . 2 ?
O15 W2 O21 88.6(5) . 2 ?
O18 W2 O21 88.5(6) . 2 ?
O20 W2 O21 159.7(8) . 2 ?
O10 W2 O12 158.6(6) . . ?
O15 W2 O12 63.6(6) . . ?
O18 W2 O12 96.9(7) . . ?
O20 W2 O12 96.6(7) . . ?
O21 W2 O12 64.3(6) 2 . ?
O10 W2 O22 153.4(6) . . ?
O15 W2 O22 97.6(7) . . ?
O18 W2 O22 62.5(6) . . ?
O20 W2 O22 63.5(6) . . ?
O21 W2 O22 96.9(7) 2 . ?
O12 W2 O22 48.0(5) . . ?
O13 W3 O5 101.3(7) . . ?
O13 W3 O7 101.0(8) . . ?
O5 W3 O7 88.3(5) . . ?
O13 W3 O15 101.7(7) . . ?
O5 W3 O15 86.5(6) . . ?
O7 W3 O15 157.3(8) . . ?
O13 W3 O19 101.9(7) . 2 ?
O5 W3 O19 156.8(8) . 2 ?
O7 W3 O19 87.6(6) . 2 ?
O15 W3 O19 88.5(5) . 2 ?
O13 W3 O12 157.9(6) . . ?
O5 W3 O12 94.3(7) . . ?
O7 W3 O12 94.9(8) . . ?
O15 W3 O12 63.6(6) . . ?
O19 W3 O12 63.3(6) 2 . ?
O13 W3 O2 155.2(6) . 2 ?
O5 W3 O2 62.4(6) . 2 ?
O7 W3 O2 62.1(7) . 2 ?
O15 W3 O2 96.0(7) . 2 ?
O19 W3 O2 95.7(7) 2 2 ?
O12 W3 O2 46.8(5) . 2 ?
O1 W4 O9 101.3(5) . . ?
O1 W4 O9 101.3(5) . 2 ?
O9 W4 O9 157.4(11) . 2 ?
O1 W4 O8 100.7(5) . . ?
O9 W4 O8 88.2(5) . . ?
O9 W4 O8 87.6(6) 2 . ?
O1 W4 O8 100.7(5) . 2 ?
O9 W4 O8 87.6(6) . 2 ?
O9 W4 O8 88.2(5) 2 2 ?
O8 W4 O8 158.5(11) . 2 ?
O1 W4 O17 157.2(4) . 2 ?
O9 W4 O17 94.9(7) . 2 ?
O9 W4 O17 63.5(6) 2 2 ?
O8 W4 O17 95.7(7) . 2 ?
O8 W4 O17 63.7(6) 2 2 ?
O1 W4 O17 157.2(4) . . ?
O9 W4 O17 63.5(6) . . ?
O9 W4 O17 94.9(7) 2 . ?
O8 W4 O17 63.7(6) . . ?
O8 W4 O17 95.7(7) 2 . ?
O17 W4 O17 45.7(8) 2 . ?
O3 W5 O19 101.2(6) . . ?
O3 W5 O19 101.2(6) . 2 ?
O19 W5 O19 157.6(12) . 2 ?
O3 W5 O21 100.6(6) . . ?
O19 W5 O21 88.9(5) . . ?
O19 W5 O21 87.0(6) 2 . ?
O3 W5 O21 100.6(6) . 2 ?
O19 W5 O21 87.0(6) . 2 ?
O19 W5 O21 88.9(5) 2 2 ?
O21 W5 O21 158.9(12) . 2 ?
O3 W5 O12 156.7(4) . 2 ?
O19 W5 O12 63.0(7) . 2 ?
O19 W5 O12 95.6(7) 2 2 ?
O21 W5 O12 64.0(7) . 2 ?
O21 W5 O12 95.8(7) 2 2 ?
O3 W5 O12 156.7(4) . . ?
O19 W5 O12 95.6(7) . . ?
O19 W5 O12 63.0(7) 2 . ?
O21 W5 O12 95.8(7) . . ?
O21 W5 O12 64.0(7) 2 . ?
O12 W5 O12 46.7(8) 2 . ?
O14 W6 O9 102.0(8) . . ?
O14 W6 O4 101.6(7) . . ?
O9 W6 O4 87.9(5) . . ?
O14 W6 O20 100.0(8) . . ?
O9 W6 O20 158.0(8) . . ?
O4 W6 O20 87.5(6) . . ?
O14 W6 O16 99.1(7) . . ?
O9 W6 O16 88.6(6) . . ?
O4 W6 O16 159.3(8) . . ?
O20 W6 O16 88.1(5) . . ?
O14 W6 O22 155.5(7) . . ?
O9 W6 O22 95.3(7) . . ?
O4 W6 O22 96.3(7) . . ?
O20 W6 O22 63.9(6) . . ?
O16 W6 O22 63.8(6) . . ?
O14 W6 O17 158.0(7) . . ?
O9 W6 O17 63.7(6) . . ?
O4 W6 O17 63.1(7) . . ?
O20 W6 O17 95.1(7) . . ?
O16 W6 O17 97.2(7) . . ?
O22 W6 O17 46.5(5) . . ?
O23 W7 O5 102.3(7) . . ?
O23 W7 O4 101.4(7) . . ?
O5 W7 O4 87.8(6) . . ?
O23 W7 O8 100.2(7) . . ?
O5 W7 O8 157.5(8) . . ?
O4 W7 O8 88.3(5) . . ?
O23 W7 O11 100.8(7) . 2 ?
O5 W7 O11 89.0(5) . 2 ?
O4 W7 O11 157.8(8) . 2 ?
O8 W7 O11 86.3(6) . 2 ?
O23 W7 O2 156.7(6) . 2 ?
O5 W7 O2 63.3(6) . 2 ?
O4 W7 O2 96.5(7) . 2 ?
O8 W7 O2 95.2(7) . 2 ?
O11 W7 O2 62.7(6) 2 2 ?
O23 W7 O17 157.4(6) . . ?
O5 W7 O17 94.4(7) . . ?
O4 W7 O17 63.9(7) . . ?
O8 W7 O17 64.1(6) . . ?
O11 W7 O17 94.5(7) 2 . ?
O2 W7 O17 45.8(5) 2 . ?
N8 Cd1 N9 111.0(5) . . ?
N8 Cd1 N1 160.9(5) . . ?
N9 Cd1 N1 84.9(6) . . ?
N8 Cd1 N10 72.9(5) . . ?
N9 Cd1 N10 102.5(6) . . ?
N1 Cd1 N10 93.7(5) . . ?
N8 Cd1 N15 98.0(5) . . ?
N9 Cd1 N15 146.3(5) . . ?
N1 Cd1 N15 70.9(5) . . ?
N10 Cd1 N15 102.1(5) . . ?
N8 Cd1 N7 90.2(7) . . ?
N9 Cd1 N7 69.9(9) . . ?
N1 Cd1 N7 105.7(7) . . ?
N10 Cd1 N7 158.0(5) . . ?
N15 Cd1 N7 94.0(7) . . ?
O17 Si1 O17 71.6(12) . 2 ?
O17 Si1 O2 69.6(8) . 2 ?
O17 Si1 O2 109.5(9) 2 2 ?
O17 Si1 O2 109.5(9) . . ?
O17 Si1 O2 69.6(8) 2 . ?
O2 Si1 O2 178.9(11) 2 . ?
O17 Si1 O12 108.8(8) . . ?
O17 Si1 O12 179.6(9) 2 . ?
O2 Si1 O12 70.8(8) 2 . ?
O2 Si1 O12 110.1(8) . . ?
O17 Si1 O12 179.6(9) . 2 ?
O17 Si1 O12 108.8(8) 2 2 ?
O2 Si1 O12 110.1(8) 2 2 ?
O2 Si1 O12 70.8(8) . 2 ?
O12 Si1 O12 70.8(11) . 2 ?
O17 Si1 O22 70.8(8) . . ?
O17 Si1 O22 108.2(8) 2 . ?
O2 Si1 O22 111.1(8) 2 . ?
O2 Si1 O22 68.9(8) . . ?
O12 Si1 O22 71.9(8) . . ?
O12 Si1 O22 109.1(8) 2 . ?
O17 Si1 O22 108.2(8) . 2 ?
O17 Si1 O22 70.8(8) 2 2 ?
O2 Si1 O22 68.9(8) 2 2 ?
O2 Si1 O22 111.1(8) . 2 ?
O12 Si1 O22 109.1(8) . 2 ?
O12 Si1 O22 71.9(8) 2 2 ?
O22 Si1 O22 178.8(11) . 2 ?
C7 N1 C16 103.7(15) . . ?
C7 N1 Cd1 115.8(12) . . ?
C16 N1 Cd1 139.9(14) . . ?
C2 N2 C10 139(4) . . ?
C3 N15 C9 118.5(16) . . ?
C3 N15 Cd1 125.3(12) . . ?
C9 N15 Cd1 115.9(11) . . ?
N3 C11 N9 116(3) . . ?
N1 C16 N4 109.7(18) . . ?
N3 N5 C6 99.6(19) . . ?
C1 N6 C5 117.2(18) . . ?
C4 N7 C8 117(3) . . ?
C4 N7 Cd1 128(2) . . ?
C8 N7 Cd1 114.5(18) . . ?
C12 N8 C18 104.9(16) . . ?
C12 N8 Cd1 141.6(13) . . ?
C18 N8 Cd1 113.5(12) . . ?
C11 N9 C6 105(3) . . ?
C11 N9 Cd1 136(2) . . ?
C6 N9 Cd1 117(2) . . ?
C15 N10 C17 119.4(16) . . ?
C15 N10 Cd1 113.9(11) . . ?
C17 N10 Cd1 126.7(14) . . ?
N11 C12 N8 109.2(16) . . ?
C18 N12 N11 101.9(16) . . ?
C13 N13 C14 117.2(19) . . ?
C7 N14 N4 101.2(14) . . ?
Si1 O2 W7 121.6(8) . 2 ?
Si1 O2 W1 121.9(9) . . ?
W7 O2 W1 96.5(6) 2 . ?
Si1 O2 W3 120.2(9) . 2 ?
W7 O2 W3 95.1(6) 2 2 ?
W1 O2 W3 95.1(5) . 2 ?
W7 O4 W6 138.0(10) . . ?
W7 O5 W3 138.8(9) . . ?
W1 O7 W3 139.1(10) 2 . ?
W4 O8 W7 136.8(9) . . ?
W6 O9 W4 138.8(9) . . ?
W1 O11 W7 137.1(10) . 2 ?
Si1 O12 W3 122.2(8) . . ?
Si1 O12 W2 120.9(8) . . ?
W3 O12 W2 95.5(6) . . ?
Si1 O12 W5 121.3(8) . . ?
W3 O12 W5 95.1(5) . . ?
W2 O12 W5 95.1(5) . . ?
W2 O15 W3 137.0(9) . . ?
W6 O16 W1 134.9(9) . . ?
Si1 O17 W7 122.9(9) . . ?
Si1 O17 W4 121.4(9) . . ?
W7 O17 W4 95.0(6) . . ?
Si1 O17 W6 121.9(8) . . ?
W7 O17 W6 94.6(6) . . ?
W4 O17 W6 93.7(6) . . ?
W2 O18 W1 137.5(8) . . ?
W5 O19 W3 138.1(10) . 2 ?
W6 O20 W2 137.0(9) . . ?
W5 O21 W2 136.3(10) . 2 ?
Si1 O22 W1 122.4(9) . . ?
Si1 O22 W6 120.8(8) . . ?
W1 O22 W6 96.7(5) . . ?
Si1 O22 W2 119.2(8) . . ?
W1 O22 W2 96.2(6) . . ?
W6 O22 W2 95.5(6) . . ?
N6 C1 C3 122.8(19) . . ?
N2 C2 C8 104(4) . . ?
N15 C3 C1 120.4(17) . . ?
C10 C4 N7 116(3) . . ?
N6 C5 C9 121.7(17) . . ?
C8 C6 N9 121(3) . . ?
C8 C6 N5 128(3) . . ?
N9 C6 N5 111(3) . . ?
N1 C7 N14 115.7(16) . . ?
N1 C7 C9 121.5(15) . . ?
N14 C7 C9 122.6(16) . . ?
C6 C8 C2 117(4) . . ?
C6 C8 N7 117(2) . . ?
C2 C8 N7 125(4) . . ?
N15 C9 C5 119.2(16) . . ?
N15 C9 C7 115.8(15) . . ?
C5 C9 C7 125.0(16) . . ?
C4 C10 N2 119(3) . . ?
C11 N3 N5 108(2) . . ?
C12 N11 N12 110.2(15) . . ?
N13 C13 C15 123.1(19) . . ?
N13 C14 C17 123.1(17) . . ?
N10 C15 C13 118.3(16) . . ?
N10 C15 C18 119.3(16) . . ?
C13 C15 C18 122.4(18) . . ?
C16 N4 N14 109.6(15) . . ?
N10 C17 C14 118.7(19) . . ?
N12 C18 N8 113.8(16) . . ?
N12 C18 C15 126.0(17) . . ?
N8 C18 C15 120.2(16) . . ?

_refine_diff_density_max         2.150
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.283

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_LBN_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1977771'
loop_
_audit_author_name
_audit_author_address
'Bonan Li' 'Harbin University of Science and Technology'
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H38 Zn2 N30 O44 Si W12'
_chemical_formula_sum            'C36 H38 Zn2 N30 O44 Si W12'
_chemical_formula_weight         3959.92

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'
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'
Zn Zn 0.2839 1.4301 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   22.386(5)
_cell_length_b                   19.981(5)
_cell_length_c                   17.554(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 107.121(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     7504(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      7.5
_cell_measurement_theta_max      28.100

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.498
_exptl_crystal_F_000             7080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    19.066
_shelx_estimated_absorpt_T_min   0.481
_shelx_estimated_absorpt_T_max   0.647
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.080
_exptl_absorpt_correction_T_max  0.149
_exptl_absorpt_process_details   (SADABS;Sheldrick,2003)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21255
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.394
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             6612
_reflns_number_gt                4712
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+957.6536P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6612
_refine_ls_number_parameters     584
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1375
_refine_ls_wR_factor_gt          0.1280
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_restrained_S_all      1.250
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Si2 Si 0.5000 1.1885(5) 0.7500 0.0228(18) Uani 1 2 d S T P . .
Zn1 Zn 0.21260(15) 1.02561(18) 0.86222(19) 0.0457(8) Uani 1 1 d . . . . .
W1 W 0.35733(4) 1.10025(5) 0.70836(6) 0.0284(2) Uani 1 1 d . . . . .
W2 W 0.5000 1.36563(7) 0.7500 0.0289(3) Uani 1 2 d S T P . .
W3 W 0.39574(4) 1.18895(5) 0.55486(5) 0.0277(2) Uani 1 1 d . . . . .
W4 W 0.46198(5) 1.09964(5) 0.90358(6) 0.0324(3) Uani 1 1 d . U . . .
W5 W 0.35753(5) 1.27712(5) 0.70848(6) 0.0282(2) Uani 1 1 d . U . . .
W6 W 0.46134(5) 1.27669(5) 0.90318(6) 0.0338(3) Uani 1 1 d . U . . .
W7 W 0.5000 1.01162(7) 0.7500 0.0368(4) Uani 1 2 d S T P . .
O1 O 0.2910(9) 1.0589(11) 0.6876(11) 0.060(6) Uani 1 1 d . . . . .
O2 O 0.2886(7) 1.3173(9) 0.6881(11) 0.044(5) Uani 1 1 d . . . . .
O3 O 0.3841(10) 1.0948(12) 0.8218(11) 0.072(8) Uani 1 1 d . . . . .
O5 O 0.4400(10) 1.1886(11) 0.9243(14) 0.071(5) Uani 1 1 d . U . . .
O8 O 0.3838(9) 1.2810(11) 0.8199(11) 0.061(6) Uani 1 1 d . U . . .
O9 O 0.5032(12) 1.1890(14) 0.8458(15) 0.018(6) Uani 0.5 1 d . U P . .
O10 O 0.4257(13) 1.1879(16) 0.7001(17) 0.025(6) Uani 0.5 1 d . U P . .
O11 O 0.3586(12) 1.1225(10) 0.6017(12) 0.070(7) Uani 1 1 d . . . . .
O13 O 0.5000 1.4515(11) 0.7500 0.050(8) Uani 1 2 d S T P . .
O14 O 0.3300(11) 1.1889(11) 0.7179(11) 0.066(5) Uani 1 1 d . U . . .
O15 O 0.4912(9) 1.3471(11) 0.8511(11) 0.060(5) Uani 1 1 d . U . . .
O16 O 0.4142(10) 1.0320(12) 0.7062(12) 0.069(6) Uani 1 1 d . U . . .
O17 O 0.3599(14) 1.2538(9) 0.6033(13) 0.079(8) Uani 1 1 d . . . . .
O18 O 0.4905(10) 1.0302(12) 0.8504(11) 0.067(6) Uani 1 1 d . U . . .
O19 O 0.4450(7) 1.3162(10) 0.9782(9) 0.042(4) Uani 1 1 d . . . . .
O20 O 0.4440(8) 1.0589(11) 0.9775(12) 0.057(6) Uani 1 1 d . . . . .
O21 O 0.5000 0.9270(13) 0.7500 0.049(7) Uani 1 2 d S T P . .
O22 O 0.3470(8) 1.1903(9) 0.4615(9) 0.042(4) Uani 1 1 d . . . . .
O23 O 0.4145(9) 1.3458(11) 0.7060(11) 0.059(5) Uani 1 1 d . U . . .
O24 O 0.4535(10) 1.2539(10) 0.5433(14) 0.068(6) Uani 1 1 d . U . . .
O25 O 0.5485(10) 1.1213(11) 0.9580(14) 0.066(6) Uani 1 1 d . U . . .
O26 O 0.4677(14) 1.1220(14) 0.7674(18) 0.026(7) Uani 0.5 1 d . U P . .
O27 O 0.4646(13) 1.2560(13) 0.7681(19) 0.025(7) Uani 0.5 1 d . U P . .
C3 C 0.2014(15) 1.164(2) 0.756(2) 0.081(11) Uani 1 1 d . U . . .
H3A H 0.1780 1.1488 0.7065 0.097 Uiso 1 1 calc R U . . .
N2 N 0.2559(16) 1.2367(16) 0.856(2) 0.094(12) Uani 1 1 d . . . . .
N3 N 0.1393(12) 0.8653(14) 1.0368(15) 0.056(7) Uani 1 1 d . . . . .
N4 N 0.2259(12) 1.1237(13) 0.8165(16) 0.058(7) Uani 1 1 d . U . . .
N5 N 0.0411(9) 1.0423(11) 0.9147(13) 0.040(6) Uani 1 1 d . . . . .
C10 C 0.0833(13) 1.1098(16) 0.8442(16) 0.048(8) Uani 1 1 d . . . . .
H10A H 0.0887 1.1467 0.8145 0.058 Uiso 1 1 calc R U . . .
N8 N 0.1227(11) 1.0596(12) 0.8658(14) 0.048(6) Uani 1 1 d . . . . .
N9 N 0.1843(10) 0.9461(12) 0.9382(13) 0.046(6) Uani 1 1 d . . . . .
N16 N 0.3256(13) 0.8980(13) 0.7762(15) 0.054(7) Uani 1 1 d . . . . .
N10 N 0.1793(11) 0.9798(12) 0.7442(12) 0.043(6) Uani 1 1 d . . . . .
N11 N 0.1527(12) 0.9236(12) 0.5926(15) 0.051(6) Uani 1 1 d . . . . .
C13 C 0.3470(15) 0.9499(14) 0.8920(18) 0.052(8) Uani 1 1 d . U . . .
H13A H 0.3683 0.9644 0.9432 0.063 Uiso 1 1 calc R U . . .
N13 N 0.2741(14) 1.0791(17) 0.9651(16) 0.075(8) Uani 1 1 d . U . . .
N14 N 0.2893(10) 0.9661(11) 0.8523(15) 0.043(6) Uani 1 1 d . . . . .
N15 N 0.357(2) 1.158(3) 1.080(3) 0.144(19) Uani 1 1 d . U . . .
C1 C 0.3080(19) 1.057(2) 1.038(3) 0.083(12) Uani 1 1 d . . . . .
H1A H 0.3007 1.0138 1.0520 0.100 Uiso 1 1 calc R U . . .
C2 C 0.3506(16) 1.093(2) 1.089(2) 0.080(12) Uani 1 1 d . U . . .
H2A H 0.3770 1.0712 1.1335 0.097 Uiso 1 1 calc R U . . .
N1 N 0.2131(16) 1.233(2) 0.772(2) 0.104(12) Uani 1 1 d . U . . .
H1B H 0.1986 1.2654 0.7409 0.125 Uiso 1 1 calc R U . . .
C4 C 0.2597(16) 1.1723(18) 0.879(2) 0.063(9) Uani 1 1 d . . . . .
C5 C 0.2854(19) 1.145(2) 0.952(3) 0.077(10) Uani 1 1 d . U . . .
C6 C 0.1045(14) 0.9162(14) 0.9955(14) 0.040(7) Uani 1 1 d . . . . .
H6A H 0.0642 0.9223 0.9990 0.048 Uiso 1 1 calc R U . . .
C7 C 0.1927(15) 0.8545(14) 1.0249(17) 0.050(8) Uani 1 1 d . . . . .
H7A H 0.2161 0.8180 1.0499 0.060 Uiso 1 1 calc R U . . .
C8 C 0.1272(13) 0.9605(12) 0.9471(13) 0.033(6) Uani 1 1 d . . . . .
C9 C 0.2181(11) 0.8965(11) 0.9748(14) 0.032(6) Uani 1 1 d . . . . .
H9A H 0.2574 0.8882 0.9691 0.038 Uiso 1 1 calc R U . . .
N6 N 0.0335(11) 1.0992(14) 0.8720(14) 0.059(7) Uani 1 1 d . . . . .
H6B H 0.0017 1.1252 0.8635 0.071 Uiso 1 1 calc R U . . .
C11 C 0.0952(12) 1.0184(12) 0.9087(16) 0.036(6) Uani 1 1 d . . . . .
C12 C 0.1108(13) 0.9603(14) 0.6157(19) 0.051(8) Uani 1 1 d . . . . .
H12A H 0.0718 0.9670 0.5790 0.061 Uiso 1 1 calc R U . . .
N12 N 0.3704(11) 0.9093(13) 0.8474(17) 0.058(7) Uani 1 1 d . U . . .
H12B H 0.4075 0.8930 0.8611 0.070 Uiso 1 1 calc R U . . .
C14 C 0.1222(11) 0.9892(14) 0.6918(14) 0.035(6) Uani 1 1 d . . . . .
H14A H 0.0916 1.0139 0.7054 0.042 Uiso 1 1 calc R U . . .
C15 C 0.2066(14) 0.9160(17) 0.6478(18) 0.058(9) Uani 1 1 d . . . . .
H15A H 0.2377 0.8915 0.6353 0.069 Uiso 1 1 calc R U . . .
C16 C 0.2806(13) 0.9352(13) 0.7832(16) 0.037(6) Uani 1 1 d . . . . .
C17 C 0.2190(12) 0.9426(13) 0.7236(14) 0.031(6) Uani 1 1 d . . . . .
C18 C 0.333(2) 1.186(3) 1.015(3) 0.14(2) Uani 1 1 d . . . . .
H18A H 0.3426 1.2293 1.0056 0.168 Uiso 1 1 calc R U . . .
OW2 O 0.5633(10) 0.6861(13) 0.6367(12) 0.074(7) Uani 1 1 d . . . . .
OW1 O 0.0182(10) 0.3326(15) 0.6237(14) 0.091(9) Uani 1 1 d . . . . .


_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
Si2 O26 1.58(3) 2_656 ?
Si2 O26 1.58(3) . ?
Si2 O10 1.64(3) . ?
Si2 O10 1.64(3) 2_656 ?
Si2 O27 1.64(3) 2_656 ?
Si2 O27 1.64(3) . ?
Si2 O9 1.66(2) 2_656 ?
Si2 O9 1.66(2) . ?
Zn1 N14 2.14(2) . ?
Zn1 N8 2.14(2) . ?
Zn1 N4 2.17(2) . ?
Zn1 N10 2.19(2) . ?
Zn1 N13 2.20(3) . ?
Zn1 N9 2.28(2) . ?
W1 O1 1.644(19) . ?
W1 O16 1.87(2) . ?
W1 O14 1.90(2) . ?
W1 O3 1.906(19) . ?
W1 O11 1.934(18) . ?
W1 O10 2.36(3) . ?
W1 O26 2.42(3) . ?
W2 O13 1.72(2) . ?
W2 O15 1.879(19) 2_656 ?
W2 O15 1.879(19) . ?
W2 O23 1.884(18) 2_656 ?
W2 O23 1.884(18) . ?
W2 O27 2.38(3) . ?
W2 O27 2.38(3) 2_656 ?
W3 O22 1.681(14) . ?
W3 O17 1.86(2) . ?
W3 O11 1.88(2) . ?
W3 O24 1.89(2) . ?
W3 O25 1.90(2) 2_656 ?
W3 O9 2.42(3) 2_656 ?
W3 O10 2.44(3) . ?
W4 O20 1.678(19) . ?
W4 O18 1.886(19) . ?
W4 O3 1.907(19) . ?
W4 O5 1.91(2) . ?
W4 O25 1.94(2) . ?
W4 O9 2.37(3) . ?
W4 O26 2.47(3) . ?
W5 O2 1.681(15) . ?
W5 O8 1.870(19) . ?
W5 O23 1.882(19) . ?
W5 O14 1.89(2) . ?
W5 O17 1.92(2) . ?
W5 O27 2.35(3) . ?
W5 O10 2.38(3) . ?
W6 O19 1.667(16) . ?
W6 O5 1.89(2) . ?
W6 O15 1.90(2) . ?
W6 O8 1.91(2) . ?
W6 O24 1.92(2) 2_656 ?
W6 O9 2.35(3) . ?
W6 O27 2.43(3) . ?
W7 O21 1.69(3) . ?
W7 O18 1.87(2) . ?
W7 O18 1.87(2) 2_656 ?
W7 O16 1.89(2) . ?
W7 O16 1.89(2) 2_656 ?
W7 O26 2.37(3) 2_656 ?
W7 O26 2.37(3) . ?
O9 W3 2.42(3) 2_656 ?
O24 W6 1.92(2) 2_656 ?
O25 W3 1.90(2) 2_656 ?
O26 O26 1.73(6) 2_656 ?
C3 N4 1.32(4) . ?
C3 N1 1.40(5) . ?
N2 C4 1.34(5) . ?
N2 N1 1.50(5) . ?
N3 C7 1.29(4) . ?
N3 C6 1.35(4) . ?
N4 C4 1.49(4) . ?
N5 C11 1.33(3) . ?
N5 N6 1.34(3) . ?
C10 N8 1.32(4) . ?
C10 N6 1.36(3) . ?
N8 C11 1.38(3) . ?
N9 C9 1.30(3) . ?
N9 C8 1.36(3) . ?
N16 C16 1.29(3) . ?
N16 N12 1.37(3) . ?
N10 C17 1.29(3) . ?
N10 C14 1.35(3) . ?
N11 C15 1.31(4) . ?
N11 C12 1.34(4) . ?
C13 N12 1.34(4) . ?
C13 N14 1.32(4) . ?
N13 C1 1.35(4) . ?
N13 C5 1.38(5) . ?
N14 C16 1.32(3) . ?
N15 C18 1.24(6) . ?
N15 C2 1.33(6) . ?
C1 C2 1.31(5) . ?
C4 C5 1.35(5) . ?
C5 C18 1.52(6) . ?
C6 C8 1.42(3) . ?
C7 C9 1.45(4) . ?
C8 C11 1.42(3) . ?
C12 C14 1.41(4) . ?
C15 C17 1.38(4) . ?
C16 C17 1.47(3) . ?

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
O26 Si2 O26 66(2) 2_656 . ?
O26 Si2 O10 109.9(16) 2_656 . ?
O26 Si2 O10 69.4(15) . . ?
O26 Si2 O10 69.4(15) 2_656 2_656 ?
O26 Si2 O10 109.9(16) . 2_656 ?
O10 Si2 O10 179(2) . 2_656 ?
O26 Si2 O27 112.2(14) 2_656 2_656 ?
O26 Si2 O27 178.2(16) . 2_656 ?
O10 Si2 O27 112.0(15) . 2_656 ?
O10 Si2 O27 68.7(15) 2_656 2_656 ?
O26 Si2 O27 178.2(16) 2_656 . ?
O26 Si2 O27 112.2(14) . . ?
O10 Si2 O27 68.7(15) . . ?
O10 Si2 O27 112.0(15) 2_656 . ?
O27 Si2 O27 70(2) 2_656 . ?
O26 Si2 O9 72.3(15) 2_656 2_656 ?
O26 Si2 O9 108.3(15) . 2_656 ?
O10 Si2 O9 74.0(13) . 2_656 ?
O10 Si2 O9 106.0(13) 2_656 2_656 ?
O27 Si2 O9 71.2(15) 2_656 2_656 ?
O27 Si2 O9 108.2(15) . 2_656 ?
O26 Si2 O9 108.3(15) 2_656 . ?
O26 Si2 O9 72.3(15) . . ?
O10 Si2 O9 106.0(13) . . ?
O10 Si2 O9 74.0(13) 2_656 . ?
O27 Si2 O9 108.2(15) 2_656 . ?
O27 Si2 O9 71.2(15) . . ?
O9 Si2 O9 179(2) 2_656 . ?
N14 Zn1 N8 164.3(9) . . ?
N14 Zn1 N4 105.7(9) . . ?
N8 Zn1 N4 87.6(9) . . ?
N14 Zn1 N10 75.4(9) . . ?
N8 Zn1 N10 95.7(9) . . ?
N4 Zn1 N10 94.2(9) . . ?
N14 Zn1 N13 90.8(10) . . ?
N8 Zn1 N13 100.8(10) . . ?
N4 Zn1 N13 75.2(11) . . ?
N10 Zn1 N13 159.8(9) . . ?
N14 Zn1 N9 91.6(9) . . ?
N8 Zn1 N9 77.2(8) . . ?
N4 Zn1 N9 159.6(9) . . ?
N10 Zn1 N9 100.7(8) . . ?
N13 Zn1 N9 94.2(10) . . ?
O1 W1 O16 101.8(11) . . ?
O1 W1 O14 101.2(11) . . ?
O16 W1 O14 156.9(10) . . ?
O1 W1 O3 100.9(10) . . ?
O16 W1 O3 88.5(9) . . ?
O14 W1 O3 88.4(9) . . ?
O1 W1 O11 99.9(10) . . ?
O16 W1 O11 86.8(9) . . ?
O14 W1 O11 88.1(8) . . ?
O3 W1 O11 159.2(11) . . ?
O1 W1 O10 156.9(11) . . ?
O16 W1 O10 94.7(10) . . ?
O14 W1 O10 62.9(10) . . ?
O3 W1 O10 95.5(11) . . ?
O11 W1 O10 64.8(10) . . ?
O1 W1 O26 157.9(11) . . ?
O16 W1 O26 61.7(10) . . ?
O14 W1 O26 96.3(10) . . ?
O3 W1 O26 66.1(10) . . ?
O11 W1 O26 93.9(11) . . ?
O10 W1 O26 45.1(10) . . ?
O13 W2 O15 101.4(7) . 2_656 ?
O13 W2 O15 101.4(7) . . ?
O15 W2 O15 157.2(14) 2_656 . ?
O13 W2 O23 102.1(7) . 2_656 ?
O15 W2 O23 88.2(8) 2_656 2_656 ?
O15 W2 O23 87.0(9) . 2_656 ?
O13 W2 O23 102.1(7) . . ?
O15 W2 O23 87.0(9) 2_656 . ?
O15 W2 O23 88.2(8) . . ?
O23 W2 O23 155.7(14) 2_656 . ?
O13 W2 O27 156.9(7) . . ?
O15 W2 O27 94.4(11) 2_656 . ?
O15 W2 O27 63.9(10) . . ?
O23 W2 O27 95.1(10) 2_656 . ?
O23 W2 O27 61.6(10) . . ?
O13 W2 O27 156.9(7) . 2_656 ?
O15 W2 O27 63.9(10) 2_656 2_656 ?
O15 W2 O27 94.4(11) . 2_656 ?
O23 W2 O27 61.6(10) 2_656 2_656 ?
O23 W2 O27 95.1(10) . 2_656 ?
O27 W2 O27 46.3(15) . 2_656 ?
O22 W3 O17 101.0(10) . . ?
O22 W3 O11 101.2(10) . . ?
O17 W3 O11 89.2(8) . . ?
O22 W3 O24 98.8(10) . . ?
O17 W3 O24 88.4(10) . . ?
O11 W3 O24 160.0(10) . . ?
O22 W3 O25 99.0(9) . 2_656 ?
O17 W3 O25 160.0(11) . 2_656 ?
O11 W3 O25 86.6(9) . 2_656 ?
O24 W3 O25 88.9(9) . 2_656 ?
O22 W3 O9 154.9(9) . 2_656 ?
O17 W3 O9 96.2(11) . 2_656 ?
O11 W3 O9 97.2(10) . 2_656 ?
O24 W3 O9 63.3(9) . 2_656 ?
O25 W3 O9 65.0(9) 2_656 2_656 ?
O22 W3 O10 156.8(9) . . ?
O17 W3 O10 63.2(10) . . ?
O11 W3 O10 63.7(10) . . ?
O24 W3 O10 97.6(10) . . ?
O25 W3 O10 97.5(10) 2_656 . ?
O9 W3 O10 48.3(9) 2_656 . ?
O20 W4 O18 102.7(11) . . ?
O20 W4 O3 100.5(10) . . ?
O18 W4 O3 87.6(8) . . ?
O20 W4 O5 99.8(11) . . ?
O18 W4 O5 157.5(10) . . ?
O3 W4 O5 87.7(9) . . ?
O20 W4 O25 99.2(9) . . ?
O18 W4 O25 88.5(9) . . ?
O3 W4 O25 160.2(10) . . ?
O5 W4 O25 88.5(9) . . ?
O20 W4 O9 155.3(10) . . ?
O18 W4 O9 96.4(10) . . ?
O3 W4 O9 95.8(10) . . ?
O5 W4 O9 62.3(10) . . ?
O25 W4 O9 65.4(9) . . ?
O20 W4 O26 158.1(10) . . ?
O18 W4 O26 62.1(10) . . ?
O3 W4 O26 65.0(10) . . ?
O5 W4 O26 96.0(10) . . ?
O25 W4 O26 96.2(10) . . ?
O9 W4 O26 46.6(9) . . ?
O2 W5 O8 100.9(9) . . ?
O2 W5 O23 103.4(9) . . ?
O8 W5 O23 89.3(8) . . ?
O2 W5 O14 99.3(10) . . ?
O8 W5 O14 87.6(9) . . ?
O23 W5 O14 157.3(10) . . ?
O2 W5 O17 101.2(10) . . ?
O8 W5 O17 157.9(11) . . ?
O23 W5 O17 86.8(9) . . ?
O14 W5 O17 87.7(8) . . ?
O2 W5 O27 158.5(10) . . ?
O8 W5 O27 65.0(10) . . ?
O23 W5 O27 62.2(9) . . ?
O14 W5 O27 96.3(10) . . ?
O17 W5 O27 94.1(12) . . ?
O2 W5 O10 155.5(10) . . ?
O8 W5 O10 95.0(10) . . ?
O23 W5 O10 95.4(10) . . ?
O14 W5 O10 62.5(10) . . ?
O17 W5 O10 63.8(10) . . ?
O27 W5 O10 46.0(10) . . ?
O19 W6 O5 99.2(10) . . ?
O19 W6 O15 102.7(9) . . ?
O5 W6 O15 158.1(10) . . ?
O19 W6 O8 102.8(9) . . ?
O5 W6 O8 88.1(9) . . ?
O15 W6 O8 88.1(8) . . ?
O19 W6 O24 98.2(9) . 2_656 ?
O5 W6 O24 87.4(9) . 2_656 ?
O15 W6 O24 88.4(9) . 2_656 ?
O8 W6 O24 158.9(10) . 2_656 ?
O19 W6 O9 154.2(9) . . ?
O5 W6 O9 62.9(10) . . ?
O15 W6 O9 96.0(9) . . ?
O8 W6 O9 95.3(9) . . ?
O24 W6 O9 64.4(9) 2_656 . ?
O19 W6 O27 158.3(9) . . ?
O5 W6 O27 96.6(10) . . ?
O15 W6 O27 62.7(9) . . ?
O8 W6 O27 62.8(9) . . ?
O24 W6 O27 97.3(10) 2_656 . ?
O9 W6 O27 47.5(9) . . ?
O21 W7 O18 101.4(7) . . ?
O21 W7 O18 101.4(7) . 2_656 ?
O18 W7 O18 157.1(15) . 2_656 ?
O21 W7 O16 102.4(7) . . ?
O18 W7 O16 87.5(9) . . ?
O18 W7 O16 87.6(10) 2_656 . ?
O21 W7 O16 102.4(7) . 2_656 ?
O18 W7 O16 87.6(10) . 2_656 ?
O18 W7 O16 87.5(9) 2_656 2_656 ?
O16 W7 O16 155.1(15) . 2_656 ?
O21 W7 O26 158.6(7) . 2_656 ?
O18 W7 O26 93.5(11) . 2_656 ?
O18 W7 O26 64.6(10) 2_656 2_656 ?
O16 W7 O26 93.4(11) . 2_656 ?
O16 W7 O26 62.6(10) 2_656 2_656 ?
O21 W7 O26 158.6(7) . . ?
O18 W7 O26 64.6(10) . . ?
O18 W7 O26 93.5(11) 2_656 . ?
O16 W7 O26 62.6(10) . . ?
O16 W7 O26 93.4(11) 2_656 . ?
O26 W7 O26 42.8(14) 2_656 . ?
W1 O3 W4 136.1(13) . . ?
W6 O5 W4 137.4(13) . . ?
W5 O8 W6 137.0(12) . . ?
Si2 O9 W6 122.3(14) . . ?
Si2 O9 W4 121.5(15) . . ?
W6 O9 W4 97.1(9) . . ?
Si2 O9 W3 118.9(13) . 2_656 ?
W6 O9 W3 95.6(9) . 2_656 ?
W4 O9 W3 95.2(9) . 2_656 ?
Si2 O10 W1 123.2(16) . . ?
Si2 O10 W5 122.1(16) . . ?
W1 O10 W5 96.5(10) . . ?
Si2 O10 W3 118.9(14) . . ?
W1 O10 W3 95.0(10) . . ?
W5 O10 W3 94.3(10) . . ?
W3 O11 W1 136.2(13) . . ?
W5 O14 W1 137.8(13) . . ?
W2 O15 W6 138.5(12) . . ?
W1 O16 W7 139.7(13) . . ?
W3 O17 W5 138.4(13) . . ?
W7 O18 W4 139.5(13) . . ?
W5 O23 W2 139.2(12) . . ?
W3 O24 W6 136.5(13) . 2_656 ?
W3 O25 W4 134.2(13) 2_656 . ?
Si2 O26 O26 56.9(11) . 2_656 ?
Si2 O26 W7 125.5(16) . . ?
O26 O26 W7 68.6(7) 2_656 . ?
Si2 O26 W1 122.3(16) . . ?
O26 O26 W1 135(2) 2_656 . ?
W7 O26 W1 95.1(10) . . ?
Si2 O26 W4 119.7(15) . . ?
O26 O26 W4 129(2) 2_656 . ?
W7 O26 W4 93.5(10) . . ?
W1 O26 W4 92.6(10) . . ?
Si2 O27 W5 123.2(15) . . ?
Si2 O27 W2 122.1(16) . . ?
W5 O27 W2 96.3(10) . . ?
Si2 O27 W6 119.0(15) . . ?
W5 O27 W6 94.8(11) . . ?
W2 O27 W6 94.6(10) . . ?
N4 C3 N1 115(4) . . ?
C4 N2 N1 102(3) . . ?
C7 N3 C6 117(3) . . ?
C3 N4 C4 101(3) . . ?
C3 N4 Zn1 142(3) . . ?
C4 N4 Zn1 114(2) . . ?
C11 N5 N6 103(2) . . ?
N8 C10 N6 109(3) . . ?
C10 N8 C11 104(2) . . ?
C10 N8 Zn1 142.0(19) . . ?
C11 N8 Zn1 113.7(17) . . ?
C9 N9 C8 122(2) . . ?
C9 N9 Zn1 126.8(18) . . ?
C8 N9 Zn1 110.6(17) . . ?
C16 N16 N12 102(2) . . ?
C17 N10 C14 119(2) . . ?
C17 N10 Zn1 115.9(18) . . ?
C14 N10 Zn1 125(2) . . ?
C15 N11 C12 114(3) . . ?
N12 C13 N14 109(3) . . ?
C1 N13 C5 113(4) . . ?
C1 N13 Zn1 131(3) . . ?
C5 N13 Zn1 115(2) . . ?
C16 N14 C13 103(3) . . ?
C16 N14 Zn1 115.4(19) . . ?
C13 N14 Zn1 141(2) . . ?
C18 N15 C2 121(6) . . ?
C2 C1 N13 125(4) . . ?
C1 C2 N15 122(4) . . ?
C3 N1 N2 106(3) . . ?
N2 C4 C5 129(4) . . ?
N2 C4 N4 116(3) . . ?
C5 C4 N4 115(3) . . ?
C4 C5 N13 120(4) . . ?
C4 C5 C18 120(4) . . ?
N13 C5 C18 120(4) . . ?
N3 C6 C8 122(3) . . ?
N3 C7 C9 123(3) . . ?
N9 C8 C6 117(2) . . ?
N9 C8 C11 118(2) . . ?
C6 C8 C11 125(3) . . ?
N9 C9 C7 118(2) . . ?
N5 N6 C10 111(2) . . ?
N5 C11 N8 113(2) . . ?
N5 C11 C8 126(3) . . ?
N8 C11 C8 120(2) . . ?
N11 C12 C14 124(3) . . ?
C13 N12 N16 109(2) . . ?
N10 C14 C12 117(3) . . ?
N11 C15 C17 123(3) . . ?
N16 C16 N14 117(3) . . ?
N16 C16 C17 126(3) . . ?
N14 C16 C17 117(2) . . ?
N10 C17 C15 122(3) . . ?
N10 C17 C16 116(2) . . ?
C15 C17 C16 122(2) . . ?
N15 C18 C5 118(6) . . ?

_refine_diff_density_max         2.237
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.353

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_LBN_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1977770'
loop_
_audit_author_name
_audit_author_address
'Bonan Li'
;Harbin University of Science and Technology
China
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H38 Fe2 N30 O44 Si W12'
_chemical_formula_sum            'C36 H38 Fe2 N30 O44 Si W12'
_chemical_formula_weight         3940.85

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'
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'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   22.277(5)
_cell_length_b                   20.082(5)
_cell_length_c                   17.409(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 107.033(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     7447(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      7.5
_cell_measurement_theta_max      28.100

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.508
_exptl_crystal_F_000             7048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    18.957
_shelx_estimated_absorpt_T_min   0.482
_shelx_estimated_absorpt_T_max   0.649
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.082
_exptl_absorpt_correction_T_max  0.150
_exptl_absorpt_process_details   (SADABS;Sheldrick,2003)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26749
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.394
_diffrn_reflns_theta_max         28.092
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9037
_reflns_number_gt                5037
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²+85.1389P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9037
_refine_ls_number_parameters     564
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1260
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Si2 Si 0.5000 0.1893(2) 0.7500 0.0185(9) Uani 1 2 d S TU P . .
W1 W 0.5000 0.36550(4) 0.7500 0.0336(2) Uani 1 2 d S TU P . .
W2 W 0.35717(3) 0.10202(3) 0.70924(4) 0.03490(16) Uani 1 1 d . . . . .
W3 W 0.46262(3) 0.10125(3) 0.90511(4) 0.03741(17) Uani 1 1 d . . . . .
W4 W 0.60517(3) 0.19006(3) 0.94593(3) 0.03424(15) Uani 1 1 d . . . . .
W5 W 0.5000 0.01380(4) 0.7500 0.0381(2) Uani 1 2 d S T P . .
W6 W 0.53810(3) 0.27725(3) 0.59541(4) 0.03677(17) Uani 1 1 d . . . . .
W7 W 0.35716(3) 0.27776(3) 0.70905(4) 0.03395(16) Uani 1 1 d . . . . .
Fe1 Fe 0.21402(12) 0.02582(12) 0.86358(14) 0.0517(6) Uani 1 1 d . U . . .
O1 O 0.5559(5) 0.3173(6) 0.5191(6) 0.063(3) Uani 1 1 d . . . . .
OW1 O 0.0189(8) 0.3261(9) 0.6250(9) 0.114(6) Uani 1 1 d . . . . .
O2 O 0.4450(5) 0.0612(6) 0.9789(6) 0.056(3) Uani 1 1 d . . . . .
O3 O 0.6552(5) 0.1908(5) 1.0388(6) 0.052(3) Uani 1 1 d . . . . .
O4 O 0.5595(5) 0.1904(5) 0.5745(11) 0.096(6) Uani 1 1 d . . . . .
O5 O 0.2899(5) 0.0610(6) 0.6877(7) 0.061(3) Uani 1 1 d . . . . .
O6 O 0.2886(5) 0.3179(5) 0.6880(7) 0.052(3) Uani 1 1 d . . . . .
O7 O 0.5000 0.4488(6) 0.7500 0.056(5) Uani 1 2 d S T P . .
O8 O 0.5000 -0.0691(7) 0.7500 0.067(5) Uani 1 2 d S T P . .
O9 O 0.3316(7) 0.1903(5) 0.7199(7) 0.073(4) Uani 1 1 d . U . . .
O10 O 0.3860(6) 0.0968(7) 0.8224(6) 0.075(4) Uani 1 1 d . . . . .
O11 O 0.4138(6) 0.3462(7) 0.7059(7) 0.078(4) Uani 1 1 d . . . . .
O12 O 0.3838(6) 0.2807(8) 0.8222(7) 0.088(5) Uani 1 1 d . . . . .
O13 O 0.6412(7) 0.1242(5) 0.8970(8) 0.080(4) Uani 1 1 d . . . . .
O14 O 0.5469(5) 0.2548(5) 0.9555(10) 0.094(6) Uani 1 1 d . . . . .
O15 O 0.5869(6) 0.0327(7) 0.7937(7) 0.082(5) Uani 1 1 d . . . . .
O16 O 0.5477(5) 0.1248(5) 0.9593(10) 0.084(5) Uani 1 1 d . . . . .
O17 O 0.6411(8) 0.2542(5) 0.8964(7) 0.083(5) Uani 1 1 d . . . . .
O18 O 0.5081(6) 0.3480(7) 0.6475(7) 0.079(4) Uani 1 1 d . . . . .
O19 O 0.4911(6) 0.0330(7) 0.8513(7) 0.081(5) Uani 1 1 d . . . . .
O20 O 0.4257(7) 0.1894(8) 0.7003(10) 0.023(4) Uani 0.5 1 d . U P . .
O21 O 0.4675(8) 0.2558(7) 0.7704(10) 0.027(4) Uani 0.5 1 d . U P . .
O22 O 0.4954(7) 0.1907(8) 0.6539(9) 0.023(4) Uani 0.5 1 d . U P . .
O23 O 0.4660(7) 0.1246(8) 0.7687(9) 0.023(4) Uani 0.5 1 d . U P . .
N1 N 0.1816(7) -0.0511(7) 0.9358(8) 0.050(4) Uani 1 1 d . . . . .
N2 N 0.1228(7) 0.0568(7) 0.8659(8) 0.060(4) Uani 1 1 d . . . . .
N3 N 0.1366(8) -0.1312(8) 1.0370(9) 0.063(4) Uani 1 1 d . . . . .
N4 N 0.0390(7) 0.0418(7) 0.9137(8) 0.053(4) Uani 1 1 d . . . . .
N5 N 0.1794(7) -0.0216(6) 0.7449(8) 0.049(4) Uani 1 1 d . . . . .
N6 N 0.2926(6) -0.0335(6) 0.8538(9) 0.048(4) Uani 1 1 d . . . . .
C11 C 0.3506(8) -0.0486(8) 0.8955(11) 0.051(4) Uani 1 1 d . U . . .
H11A H 0.3713 -0.0340 0.9472 0.061 Uiso 1 1 calc R U . . .
N8 N 0.3288(8) -0.1004(8) 0.7750(9) 0.069(5) Uani 1 1 d . . . . .
N9 N 0.1543(8) -0.0773(8) 0.5918(9) 0.065(4) Uani 1 1 d . . . . .
C4 C 0.0827(9) 0.1118(11) 0.8395(10) 0.072(6) Uani 1 1 d . . . . .
H4A H 0.0885 0.1476 0.8085 0.086 Uiso 1 1 calc R U . . .
C1 C 0.2140(9) -0.1012(8) 0.9739(9) 0.053(5) Uani 1 1 d . . . . .
H1A H 0.2530 -0.1106 0.9671 0.064 Uiso 1 1 calc R U . . .
C2 C 0.1261(8) -0.0401(9) 0.9475(8) 0.043(4) Uani 1 1 d . . . . .
C3 C 0.1910(9) -0.1413(8) 1.0253(9) 0.051(4) Uani 1 1 d . . . . .
H3A H 0.2156 -0.1764 1.0520 0.061 Uiso 1 1 calc R U . . .
N10 N 0.0330(7) 0.1010(7) 0.8696(8) 0.055(4) Uani 1 1 d . U . . .
H10A H 0.0015 0.1276 0.8622 0.066 Uiso 1 1 calc R U . . .
C5 C 0.2828(8) -0.0645(8) 0.7842(10) 0.046(4) Uani 1 1 d . . . . .
C6 C 0.2223(9) -0.0565(8) 0.7233(9) 0.047(4) Uani 1 1 d . . . . .
C7 C 0.1233(8) -0.0149(9) 0.6903(10) 0.056(5) Uani 1 1 d . . . . .
H7A H 0.0919 0.0090 0.7033 0.067 Uiso 1 1 calc R U . . .
C8 C 0.2081(9) -0.0848(9) 0.6480(11) 0.059(5) Uani 1 1 d . . . . .
H8A H 0.2387 -0.1110 0.6360 0.071 Uiso 1 1 calc R U . . .
C9 C 0.1113(9) -0.0429(8) 0.6149(11) 0.057(5) Uani 1 1 d . . . . .
H9A H 0.0716 -0.0376 0.5787 0.068 Uiso 1 1 calc R U . . .
C10 C 0.0937(8) 0.0176(9) 0.9087(10) 0.049(4) Uani 1 1 d . . . . .
N7 N 0.3743(7) -0.0885(7) 0.8505(10) 0.065(4) Uani 1 1 d . U . . .
H7B H 0.4117 -0.1047 0.8650 0.078 Uiso 1 1 calc R U . . .
C12 C 0.1031(9) -0.0812(8) 0.9950(9) 0.055(5) Uani 1 1 d . . . . .
H12A H 0.0626 -0.0740 0.9980 0.065 Uiso 1 1 calc R U . . .
OW2 O 0.5657(7) 0.3139(7) 1.1404(8) 0.091(5) Uani 1 1 d . . . . .
N11 N 0.2739(7) 0.0804(9) 0.9682(8) 0.106(7) Uani 1 1 d G U . . .
C13 C 0.3111(9) 0.0503(7) 1.0378(10) 0.135(10) Uani 1 1 d G U . . .
H13A H 0.3064 0.0051 1.0465 0.162 Uiso 1 1 calc R U . . .
C14 C 0.3551(8) 0.0876(10) 1.0944(8) 0.107(8) Uani 1 1 d G U . . .
H14A H 0.3800 0.0675 1.1410 0.129 Uiso 1 1 calc R U . . .
N12 N 0.3621(8) 0.1551(10) 1.0814(12) 0.172(10) Uani 1 1 d G U . . .
C16 C 0.3249(11) 0.1852(7) 1.0118(14) 0.203(14) Uani 1 1 d G U . . .
H16A H 0.3296 0.2304 1.0031 0.244 Uiso 1 1 calc R U . . .
C17 C 0.2808(10) 0.1479(10) 0.9552(10) 0.174(14) Uani 1 1 d G U . . .
N13 N 0.2285(8) 0.1234(7) 0.8203(12) 0.097(7) Uani 1 1 d G U . . .
C18 C 0.2652(9) 0.1668(10) 0.8858(10) 0.155(13) Uani 1 1 d G U . . .
N14 N 0.2546(9) 0.2365(9) 0.8583(13) 0.131(9) Uani 1 1 d G U . . .
N15 N 0.2114(10) 0.2363(8) 0.7758(13) 0.146(9) Uani 1 1 d G U . . .
H15A H 0.1980 0.2708 0.7466 0.176 Uiso 1 1 calc R U . . .
C19 C 0.1953(9) 0.1664(9) 0.7523(11) 0.152(13) Uani 1 1 d G U . . .
H19A H 0.1689 0.1519 0.7033 0.182 Uiso 1 1 calc R U . . .


_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
Si2 O23 1.586(16) . ?
Si2 O23 1.586(16) 2_656 ?
Si2 O21 1.607(16) . ?
Si2 O21 1.607(16) 2_656 ?
Si2 O20 1.628(16) 2_656 ?
Si2 O20 1.628(16) . ?
Si2 O22 1.646(16) . ?
Si2 O22 1.646(16) 2_656 ?
W1 O7 1.673(13) . ?
W1 O18 1.879(12) 2_656 ?
W1 O18 1.879(12) . ?
W1 O11 1.887(12) 2_656 ?
W1 O11 1.887(12) . ?
W1 O21 2.378(15) . ?
W1 O21 2.378(15) 2_656 ?
W2 O5 1.654(10) . ?
W2 O15 1.880(12) 2_656 ?
W2 O10 1.888(11) . ?
W2 O9 1.888(11) . ?
W2 O13 1.913(12) 2_656 ?
W2 O20 2.359(16) . ?
W2 O23 2.385(15) . ?
W3 O2 1.657(10) . ?
W3 O19 1.872(11) . ?
W3 O10 1.886(11) . ?
W3 O16 1.913(12) . ?
W3 O4 1.917(12) 2_656 ?
W3 O22 2.392(16) 2_656 ?
W3 O23 2.443(16) . ?
W4 O3 1.673(9) . ?
W4 O17 1.856(11) . ?
W4 O13 1.876(12) . ?
W4 O14 1.878(12) . ?
W4 O16 1.893(11) . ?
W4 O22 2.400(14) 2_656 ?
W4 O20 2.436(16) 2_656 ?
W5 O8 1.665(15) . ?
W5 O19 1.872(12) . ?
W5 O19 1.872(12) 2_656 ?
W5 O15 1.898(12) 2_656 ?
W5 O15 1.898(12) . ?
W5 O23 2.403(15) . ?
W5 O23 2.403(15) 2_656 ?
W6 O1 1.696(11) . ?
W6 O4 1.873(12) . ?
W6 O14 1.896(11) 2_656 ?
W6 O12 1.904(11) 2_656 ?
W6 O18 1.909(12) . ?
W6 O22 2.352(17) . ?
W6 O21 2.413(18) 2_656 ?
W7 O6 1.669(10) . ?
W7 O9 1.873(12) . ?
W7 O11 1.878(12) . ?
W7 O12 1.885(11) . ?
W7 O17 1.908(11) 2_656 ?
W7 O20 2.375(15) . ?
W7 O21 2.416(16) . ?
Fe1 N2 2.137(16) . ?
Fe1 N13 2.158(14) . ?
Fe1 N6 2.164(14) . ?
Fe1 N5 2.199(13) . ?
Fe1 N11 2.208(12) . ?
Fe1 N1 2.241(15) . ?
O4 W3 1.917(12) 2_656 ?
O12 W6 1.904(11) 2_656 ?
O13 W2 1.913(12) 2_656 ?
O14 W6 1.896(11) 2_656 ?
O15 W2 1.880(12) 2_656 ?
O17 W7 1.908(11) 2_656 ?
O20 O23 1.81(2) . ?
O20 W4 2.436(16) 2_656 ?
O21 O21 1.79(4) 2_656 ?
O21 W6 2.413(18) 2_656 ?
O22 W3 2.392(16) 2_656 ?
O22 W4 2.400(14) 2_656 ?
O23 O23 1.82(3) 2_656 ?
N1 C1 1.301(19) . ?
N1 C2 1.33(2) . ?
N2 C10 1.37(2) . ?
N2 C4 1.41(2) . ?
N3 C3 1.30(2) . ?
N3 C12 1.33(2) . ?
N4 C10 1.34(2) . ?
N4 N10 1.399(18) . ?
N5 C6 1.33(2) . ?
N5 C7 1.337(19) . ?
N6 C5 1.323(19) . ?
N6 C11 1.320(19) . ?
C11 N7 1.33(2) . ?
N8 C5 1.30(2) . ?
N8 N7 1.43(2) . ?
N9 C8 1.32(2) . ?
N9 C9 1.33(2) . ?
C4 N10 1.37(2) . ?
C1 C3 1.41(2) . ?
C2 C12 1.37(2) . ?
C2 C10 1.43(2) . ?
C5 C6 1.46(2) . ?
C6 C8 1.38(2) . ?
C7 C9 1.38(2) . ?
N11 C13 1.3900 . ?
N11 C17 1.3900 . ?
C13 C14 1.3900 . ?
C14 N12 1.3900 . ?
N12 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.22(2) . ?
N13 C19 1.476(11) . ?
N13 C18 1.476(11) . ?
C18 N14 1.477(11) . ?
N14 N15 1.476(11) . ?
N15 C19 1.476(11) . ?

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
O23 Si2 O23 69.8(12) . 2_656 ?
O23 Si2 O21 111.2(8) . . ?
O23 Si2 O21 178.4(9) 2_656 . ?
O23 Si2 O21 178.4(9) . 2_656 ?
O23 Si2 O21 111.2(8) 2_656 2_656 ?
O21 Si2 O21 67.7(13) . 2_656 ?
O23 Si2 O20 111.3(8) . 2_656 ?
O23 Si2 O20 68.7(8) 2_656 2_656 ?
O21 Si2 O20 109.7(8) . 2_656 ?
O21 Si2 O20 70.3(8) 2_656 2_656 ?
O23 Si2 O20 68.7(8) . . ?
O23 Si2 O20 111.3(8) 2_656 . ?
O21 Si2 O20 70.3(8) . . ?
O21 Si2 O20 109.7(8) 2_656 . ?
O20 Si2 O20 180.0(13) 2_656 . ?
O23 Si2 O22 109.3(8) . . ?
O23 Si2 O22 72.3(8) 2_656 . ?
O21 Si2 O22 108.3(8) . . ?
O21 Si2 O22 70.1(8) 2_656 . ?
O20 Si2 O22 106.9(8) 2_656 . ?
O20 Si2 O22 73.1(8) . . ?
O23 Si2 O22 72.3(8) . 2_656 ?
O23 Si2 O22 109.3(8) 2_656 2_656 ?
O21 Si2 O22 70.1(8) . 2_656 ?
O21 Si2 O22 108.3(8) 2_656 2_656 ?
O20 Si2 O22 73.1(8) 2_656 2_656 ?
O20 Si2 O22 106.9(8) . 2_656 ?
O22 Si2 O22 178.1(12) . 2_656 ?
O7 W1 O18 100.8(4) . 2_656 ?
O7 W1 O18 100.8(5) . . ?
O18 W1 O18 158.5(9) 2_656 . ?
O7 W1 O11 101.9(5) . 2_656 ?
O18 W1 O11 86.8(5) 2_656 2_656 ?
O18 W1 O11 88.8(5) . 2_656 ?
O7 W1 O11 101.9(4) . . ?
O18 W1 O11 88.8(5) 2_656 . ?
O18 W1 O11 86.8(5) . . ?
O11 W1 O11 156.3(9) 2_656 . ?
O7 W1 O21 157.9(4) . . ?
O18 W1 O21 64.3(6) 2_656 . ?
O18 W1 O21 95.0(6) . . ?
O11 W1 O21 93.8(6) 2_656 . ?
O11 W1 O21 63.4(6) . . ?
O7 W1 O21 157.9(4) . 2_656 ?
O18 W1 O21 95.0(6) 2_656 2_656 ?
O18 W1 O21 64.3(6) . 2_656 ?
O11 W1 O21 63.4(6) 2_656 2_656 ?
O11 W1 O21 93.8(6) . 2_656 ?
O21 W1 O21 44.3(9) . 2_656 ?
O5 W2 O15 100.9(6) . 2_656 ?
O5 W2 O10 102.5(6) . . ?
O15 W2 O10 87.8(5) 2_656 . ?
O5 W2 O9 102.2(6) . . ?
O15 W2 O9 156.9(6) 2_656 . ?
O10 W2 O9 88.2(5) . . ?
O5 W2 O13 99.8(6) . 2_656 ?
O15 W2 O13 86.9(5) 2_656 2_656 ?
O10 W2 O13 157.7(7) . 2_656 ?
O9 W2 O13 88.2(5) . 2_656 ?
O5 W2 O20 156.3(6) . . ?
O15 W2 O20 95.9(6) 2_656 . ?
O10 W2 O20 94.6(6) . . ?
O9 W2 O20 61.8(6) . . ?
O13 W2 O20 64.4(6) 2_656 . ?
O5 W2 O23 158.7(6) . . ?
O15 W2 O23 63.5(6) 2_656 . ?
O10 W2 O23 64.3(6) . . ?
O9 W2 O23 94.4(6) . . ?
O13 W2 O23 94.1(6) 2_656 . ?
O20 W2 O23 45.0(5) . . ?
O2 W3 O19 102.9(6) . . ?
O2 W3 O10 101.7(6) . . ?
O19 W3 O10 87.0(5) . . ?
O2 W3 O16 99.4(6) . . ?
O19 W3 O16 89.7(5) . . ?
O10 W3 O16 158.9(6) . . ?
O2 W3 O4 100.2(7) . 2_656 ?
O19 W3 O4 156.8(7) . 2_656 ?
O10 W3 O4 87.7(5) . 2_656 ?
O16 W3 O4 87.1(5) . 2_656 ?
O2 W3 O22 155.3(6) . 2_656 ?
O19 W3 O22 95.9(6) . 2_656 ?
O10 W3 O22 95.0(6) . 2_656 ?
O16 W3 O22 64.6(5) . 2_656 ?
O4 W3 O22 62.1(6) 2_656 2_656 ?
O2 W3 O23 158.2(5) . . ?
O19 W3 O23 62.8(5) . . ?
O10 W3 O23 63.0(6) . . ?
O16 W3 O23 97.1(6) . . ?
O4 W3 O23 94.8(6) 2_656 . ?
O22 W3 O23 46.4(5) 2_656 . ?
O3 W4 O17 100.7(6) . . ?
O3 W4 O13 101.1(6) . . ?
O17 W4 O13 88.8(5) . . ?
O3 W4 O14 101.0(6) . . ?
O17 W4 O14 87.9(6) . . ?
O13 W4 O14 157.9(7) . . ?
O3 W4 O16 99.8(6) . . ?
O17 W4 O16 159.4(7) . . ?
O13 W4 O16 87.8(6) . . ?
O14 W4 O16 87.6(5) . . ?
O3 W4 O22 156.4(6) . 2_656 ?
O17 W4 O22 95.6(6) . 2_656 ?
O13 W4 O22 96.2(6) . 2_656 ?
O14 W4 O22 62.5(6) . 2_656 ?
O16 W4 O22 64.6(6) . 2_656 ?
O3 W4 O20 156.1(6) . 2_656 ?
O17 W4 O20 63.0(5) . 2_656 ?
O13 W4 O20 63.1(6) . 2_656 ?
O14 W4 O20 96.1(7) . 2_656 ?
O16 W4 O20 97.5(6) . 2_656 ?
O22 W4 O20 47.6(6) 2_656 2_656 ?
O8 W5 O19 101.9(4) . . ?
O8 W5 O19 101.9(4) . 2_656 ?
O19 W5 O19 156.2(9) . 2_656 ?
O8 W5 O15 101.5(4) . 2_656 ?
O19 W5 O15 87.7(5) . 2_656 ?
O19 W5 O15 87.6(6) 2_656 2_656 ?
O8 W5 O15 101.5(4) . . ?
O19 W5 O15 87.6(6) . . ?
O19 W5 O15 87.7(5) 2_656 . ?
O15 W5 O15 156.9(9) 2_656 . ?
O8 W5 O23 157.8(4) . . ?
O19 W5 O23 63.7(5) . . ?
O19 W5 O23 93.5(6) 2_656 . ?
O15 W5 O23 62.9(5) 2_656 . ?
O15 W5 O23 94.9(6) . . ?
O8 W5 O23 157.8(4) . 2_656 ?
O19 W5 O23 93.5(6) . 2_656 ?
O19 W5 O23 63.7(5) 2_656 2_656 ?
O15 W5 O23 94.9(6) 2_656 2_656 ?
O15 W5 O23 62.9(5) . 2_656 ?
O23 W5 O23 44.4(8) . 2_656 ?
O1 W6 O4 99.1(7) . . ?
O1 W6 O14 100.2(6) . 2_656 ?
O4 W6 O14 87.9(5) . 2_656 ?
O1 W6 O12 101.6(6) . 2_656 ?
O4 W6 O12 87.2(6) . 2_656 ?
O14 W6 O12 158.1(7) 2_656 2_656 ?
O1 W6 O18 102.4(6) . . ?
O4 W6 O18 158.6(7) . . ?
O14 W6 O18 87.6(6) 2_656 . ?
O12 W6 O18 89.1(5) 2_656 . ?
O1 W6 O22 155.0(6) . . ?
O4 W6 O22 63.5(6) . . ?
O14 W6 O22 63.3(6) 2_656 . ?
O12 W6 O22 95.6(6) 2_656 . ?
O18 W6 O22 95.9(6) . . ?
O1 W6 O21 158.9(5) . 2_656 ?
O4 W6 O21 96.3(6) . 2_656 ?
O14 W6 O21 94.7(7) 2_656 2_656 ?
O12 W6 O21 64.7(6) 2_656 2_656 ?
O18 W6 O21 63.2(5) . 2_656 ?
O22 W6 O21 46.1(5) . 2_656 ?
O6 W7 O9 100.9(6) . . ?
O6 W7 O11 102.7(6) . . ?
O9 W7 O11 156.4(6) . . ?
O6 W7 O12 101.7(6) . . ?
O9 W7 O12 86.3(6) . . ?
O11 W7 O12 90.0(5) . . ?
O6 W7 O17 100.6(6) . 2_656 ?
O9 W7 O17 87.6(5) . 2_656 ?
O11 W7 O17 87.1(5) . 2_656 ?
O12 W7 O17 157.7(7) . 2_656 ?
O6 W7 O20 155.6(5) . . ?
O9 W7 O20 61.7(6) . . ?
O11 W7 O20 95.5(6) . . ?
O12 W7 O20 94.5(6) . . ?
O17 W7 O20 63.8(6) 2_656 . ?
O6 W7 O21 158.7(5) . . ?
O9 W7 O21 94.8(6) . . ?
O11 W7 O21 62.7(5) . . ?
O12 W7 O21 64.9(6) . . ?
O17 W7 O21 94.3(7) 2_656 . ?
O20 W7 O21 45.8(5) . . ?
N2 Fe1 N13 89.0(6) . . ?
N2 Fe1 N6 163.1(5) . . ?
N13 Fe1 N6 105.4(6) . . ?
N2 Fe1 N5 94.0(6) . . ?
N13 Fe1 N5 96.5(6) . . ?
N6 Fe1 N5 75.9(6) . . ?
N2 Fe1 N11 100.8(6) . . ?
N13 Fe1 N11 73.8(7) . . ?
N6 Fe1 N11 91.8(6) . . ?
N5 Fe1 N11 162.0(6) . . ?
N2 Fe1 N1 74.1(6) . . ?
N13 Fe1 N1 158.1(6) . . ?
N6 Fe1 N1 93.8(5) . . ?
N5 Fe1 N1 98.4(5) . . ?
N11 Fe1 N1 95.5(6) . . ?
W6 O4 W3 137.7(9) . 2_656 ?
W7 O9 W2 139.5(8) . . ?
W2 O10 W3 138.5(8) . . ?
W7 O11 W1 138.7(7) . . ?
W7 O12 W6 136.4(9) . 2_656 ?
W4 O13 W2 137.3(8) . 2_656 ?
W4 O14 W6 138.2(8) . 2_656 ?
W2 O15 W5 138.0(8) 2_656 . ?
W4 O16 W3 135.9(8) . . ?
W4 O17 W7 138.8(7) . 2_656 ?
W1 O18 W6 137.3(8) . . ?
W5 O19 W3 140.1(7) . . ?
Si2 O20 O23 54.5(7) . . ?
Si2 O20 W2 122.8(8) . . ?
O23 O20 W2 68.3(7) . . ?
Si2 O20 W7 122.6(8) . . ?
O23 O20 W7 134.3(10) . . ?
W2 O20 W7 96.4(6) . . ?
Si2 O20 W4 119.1(9) . 2_656 ?
O23 O20 W4 128.6(9) . 2_656 ?
W2 O20 W4 94.8(6) . 2_656 ?
W7 O20 W4 94.2(5) . 2_656 ?
Si2 O21 O21 56.1(6) . 2_656 ?
Si2 O21 W1 124.0(10) . . ?
O21 O21 W1 67.9(4) 2_656 . ?
Si2 O21 W7 121.3(8) . . ?
O21 O21 W7 131.3(13) 2_656 . ?
W1 O21 W7 94.6(5) . . ?
Si2 O21 W6 121.1(8) . 2_656 ?
O21 O21 W6 131.4(12) 2_656 2_656 ?
W1 O21 W6 94.8(5) . 2_656 ?
W7 O21 W6 93.5(6) . 2_656 ?
Si2 O22 W6 122.7(8) . . ?
Si2 O22 W3 120.6(8) . 2_656 ?
W6 O22 W3 96.3(6) . 2_656 ?
Si2 O22 W4 120.2(9) . 2_656 ?
W6 O22 W4 95.8(5) . 2_656 ?
W3 O22 W4 94.8(5) 2_656 2_656 ?
Si2 O23 O23 55.1(6) . 2_656 ?
Si2 O23 O20 56.8(7) . . ?
O23 O23 O20 94.0(10) 2_656 . ?
Si2 O23 W2 123.5(9) . . ?
O23 O23 W2 133.8(12) 2_656 . ?
O20 O23 W2 66.8(7) . . ?
Si2 O23 W5 122.9(9) . . ?
O23 O23 W5 67.8(4) 2_656 . ?
O20 O23 W5 133.6(9) . . ?
W2 O23 W5 94.9(5) . . ?
Si2 O23 W3 120.7(7) . . ?
O23 O23 W3 128.0(12) 2_656 . ?
O20 O23 W3 128.7(9) . . ?
W2 O23 W3 93.9(6) . . ?
W5 O23 W3 93.2(6) . . ?
C1 N1 C2 116.9(16) . . ?
C1 N1 Fe1 126.6(13) . . ?
C2 N1 Fe1 116.0(11) . . ?
C10 N2 C4 105.8(16) . . ?
C10 N2 Fe1 116.6(12) . . ?
C4 N2 Fe1 137.5(13) . . ?
C3 N3 C12 115.4(17) . . ?
C10 N4 N10 102.4(15) . . ?
C6 N5 C7 116.9(15) . . ?
C6 N5 Fe1 114.3(11) . . ?
C7 N5 Fe1 128.5(13) . . ?
C5 N6 C11 105.5(15) . . ?
C5 N6 Fe1 114.3(11) . . ?
C11 N6 Fe1 140.2(14) . . ?
N7 C11 N6 108.0(16) . . ?
C5 N8 N7 99.5(15) . . ?
C8 N9 C9 114.5(16) . . ?
N10 C4 N2 104.8(16) . . ?
N1 C1 C3 121.0(18) . . ?
N1 C2 C12 121.5(17) . . ?
N1 C2 C10 115.2(16) . . ?
C12 C2 C10 123.3(17) . . ?
N3 C3 C1 122.6(17) . . ?
C4 N10 N4 112.7(15) . . ?
N8 C5 N6 116.8(15) . . ?
N8 C5 C6 124.4(17) . . ?
N6 C5 C6 118.9(16) . . ?
N5 C6 C8 120.3(17) . . ?
N5 C6 C5 116.2(14) . . ?
C8 C6 C5 123.5(17) . . ?
N5 C7 C9 121.0(18) . . ?
N9 C8 C6 124.4(18) . . ?
N9 C9 C7 122.8(16) . . ?
N4 C10 N2 114.3(17) . . ?
N4 C10 C2 127.4(18) . . ?
N2 C10 C2 118.1(16) . . ?
C11 N7 N8 110.3(14) . . ?
N3 C12 C2 122.4(19) . . ?
C13 N11 C17 120.0 . . ?
C13 N11 Fe1 124.4(11) . . ?
C17 N11 Fe1 114.8(11) . . ?
N11 C13 C14 120.0 . . ?
N12 C14 C13 120.0 . . ?
C16 N12 C14 120.0 . . ?
C17 C16 N12 120.0 . . ?
C18 C17 C16 118.3(19) . . ?
C18 C17 N11 116.9(19) . . ?
C16 C17 N11 120.0 . . ?
C19 N13 C18 108.0 . . ?
C19 N13 Fe1 136.0(12) . . ?
C18 N13 Fe1 111.8(12) . . ?
C17 C18 N13 121(2) . . ?
C17 C18 N14 126.2(19) . . ?
N13 C18 N14 108.0 . . ?
N15 N14 C18 108.0 . . ?
N14 N15 C19 108.0 . . ?
N13 C19 N15 108.0 . . ?

_refine_diff_density_max         1.634
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.280

_shelxl_version_number           2014-3

