# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2306263'
loop_
_audit_author_name
_audit_author_address
'xiaobing cui'
;jilin university
China
;
_audit_update_record             
;
2023-11-07 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT214_1                   
; 
PROBLEM:  Atom O23       (Anion/Solvent) ADP max/min Ratio        6.3 prolat   
RESPONSE:   there is severe disorder in the structure.
;

_vrf_PLAT971_1                   
; 
PROBLEM: Check Calcd Resid. Dens.  1.08Ang From W12             3.51 eA-3   
RESPONSE: The maximum and minimum residual electron density peaks 
were located very close from the W12 atoms
;

_vrf_PLAT972_1                   
; 
PROBLEM: Check Calcd Resid. Dens.  0.87Ang From W3             -3.71 eA-3    
RESPONSE: The maximum and minimum residual electron density peaks 
were located very close from the W3 atoms
;

_vrf_PLAT973_1                   
; 
PROBLEM: Check Calcd Positive Resid. Density on        W4       2.63 eA-3    
RESPONSE: The maximum and minimum residual electron density peaks 
were located very close from the W4 atoms
;

# end Validation Reply Form


_audit_creation_date             2023-10-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O40 P W12, C50 H39 Cl2 Cu5 N10 O10 P2, 2(O)'
_chemical_formula_sum            'C50 H49 Cl2 Cu5 N10 O52 P3 W12'
_chemical_formula_weight         4309.70
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'



_cell_length_a                   10.9802(5)
_cell_length_b                   12.7843(5)
_cell_length_c                   15.3506(7)
_cell_angle_alpha                88.0280(10)
_cell_angle_beta                 84.1660(10)
_cell_angle_gamma                80.5840(10)
_cell_volume                     2114.44(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    299.00
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.696
_exptl_absorpt_correction_T_max  0.155
_exptl_absorpt_correction_T_min  0.107
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.385
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1947
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19273
_diffrn_reflns_point_group_measured_fraction_full 0.781
_diffrn_reflns_point_group_measured_fraction_max 0.778
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.379
_diffrn_reflns_theta_min         2.416
_diffrn_ambient_temperature      299.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Smart-CCD diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.579
_reflns_Friedel_fraction_full    0.575
_reflns_Friedel_fraction_max     0.571
_reflns_number_gt                10916
_reflns_number_total             12131
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         3.247
_refine_diff_density_min         -3.561
_refine_diff_density_rms         0.423
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(2)
_refine_ls_extinction_coef       0.00050(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1089
_refine_ls_number_reflns         12131
_refine_ls_number_restraints     409
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²+48.0248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1564
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.49(2)
 0.51(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Rigid bond restraints
 C48, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C28, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C27, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C43) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(C8) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C19)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C9) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C34) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C7)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C31) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O44) \\sim Ueq, Uanis(O46) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N2) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O1) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(O37) \\sim Ueq, Uanis(O31) \\sim Ueq, Uanis(O30) \\sim Ueq, Uanis(O39)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O26) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(O40) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O12) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O13) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C17)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O33) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O32) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O22) \\sim Ueq, Uanis(O20) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C33) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N3) \\sim Ueq, Uanis(C45) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C18) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C47) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O43) \\sim Ueq, Uanis(O27) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O14)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O36) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O50) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(O42) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(O34) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O42) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O21) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O47) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30),
  C41(H41), C42(H42), C43(H43), C44(H44), C1(H1), C2(H2), C3(H3), C4(H4),
 C17(H17), C18(H18), C19(H19), C20(H20), C31(H31), C32(H32), C33(H33), C34(H34),
  C37(H37), C38(H38), C39(H39), C40(H40), C49(H49), C50(H50), C48(H48)
5.b Fitted hexagon refined as free rotating group:
 N2(C6,C7,C8,C9,C10), N3(C11,C12,C13,C14,C15), N5(C21,C22,C23,C24,C25), N6(C26,
 C27,C28,C29,C30), N9(C41,C42,C43,C44,C45), C5(N1,C1,C2,C3,C4), C17(C18,C19,C20,
 N4,C16), C35(N7,C31,C32,C33,C34), C36(C37,C38,C39,C40,N8), C49(C50,N10,C46,C47,
 C48)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.54260(18) 1.12856(17) 0.12136(12) 0.0371(5) Uani 1 1 d . . . . .
W2 W 0.7165(2) 1.25729(16) 0.25461(14) 0.0448(6) Uani 1 1 d . . . . .
W3 W 0.63926(15) 0.88133(12) 0.22926(11) 0.0249(4) Uani 1 1 d . . . . .
W4 W 0.81405(16) 1.01172(14) 0.36283(12) 0.0301(5) Uani 1 1 d . . . . .
W5 W 0.58757(17) 0.86142(14) 0.46218(13) 0.0320(5) Uani 1 1 d . . . . .
W6 W 0.66563(19) 1.23534(15) 0.48545(12) 0.0369(5) Uani 1 1 d . . . . .
W7 W 0.31678(19) 0.97878(15) 0.22105(12) 0.0362(5) Uani 1 1 d . . . . .
W8 W 0.39459(17) 1.35252(13) 0.24439(13) 0.0310(5) Uani 1 1 d . . . . .
W9 W 0.44029(18) 1.08583(17) 0.58566(12) 0.0376(6) Uani 1 1 d . . . . .
W10 W 0.2665(2) 0.95710(16) 0.45210(14) 0.0449(7) Uani 1 1 d . . . . .
W11 W 0.34389(15) 1.33277(12) 0.47725(11) 0.0253(4) Uani 1 1 d . . . . .
W12 W 0.16923(17) 1.20236(14) 0.34376(12) 0.0309(5) Uani 1 1 d . . . . .
P13 P 0.4913(13) 1.1064(11) 0.3538(9) 0.0156(9) Uani 1 1 d . . . . .
O1 O 0.6758(19) 1.2090(17) 0.1397(14) 0.035(5) Uani 1 1 d . U . . .
O2 O 0.556(2) 1.135(2) 0.0112(17) 0.036(6) Uani 1 1 d . U . . .
O3 O 0.827(3) 1.327(3) 0.207(2) 0.038(8) Uani 1 1 d . . . . .
O4 O 0.642(2) 0.975(2) 0.1330(16) 0.042(6) Uani 1 1 d . U . . .
O5 O 0.847(2) 1.124(2) 0.2899(18) 0.045(7) Uani 1 1 d . U . . .
O6 O 0.691(2) 0.7846(19) 0.1622(16) 0.040(6) Uani 1 1 d . U . . .
O7 O 0.773(3) 0.938(3) 0.2698(18) 0.038(8) Uani 1 1 d . . . . .
O8 O 0.968(3) 0.945(2) 0.369(2) 0.054(8) Uani 1 1 d . U . . .
O9 O 0.747(2) 0.9132(18) 0.4381(14) 0.024(5) Uani 1 1 d . U . . .
O10 O 0.609(3) 0.823(3) 0.3438(18) 0.035(8) Uani 1 1 d . . . . .
O11 O 0.810(2) 1.1120(18) 0.4618(15) 0.036(5) Uani 1 1 d . . . . .
O12 O 0.479(2) 0.8649(18) 0.2066(15) 0.034(5) Uani 1 1 d . U . . .
O13 O 0.397(3) 1.075(3) 0.143(2) 0.058(9) Uani 1 1 d . U . . .
O14 O 0.4406(19) 1.2373(17) 0.1641(15) 0.035(5) Uani 1 1 d . U . . .
O15 O 0.5718(19) 1.3312(17) 0.2658(14) 0.035(5) Uani 1 1 d . U . . .
O16 O 0.227(3) 0.922(3) 0.160(2) 0.046(8) Uani 1 1 d . U . . .
O17 O 0.681(2) 1.2900(17) 0.3683(14) 0.036(5) Uani 1 1 d . U . . .
O18 O 0.5000(18) 1.0399(15) 0.2726(13) 0.029(4) Uani 1 1 d . . . . .
O19 O 0.6237(17) 1.1321(15) 0.3663(13) 0.030(4) Uani 1 1 d . . . . .
O20 O 0.615(3) 0.753(2) 0.519(2) 0.057(8) Uani 1 1 d . U . . .
O21 O 0.546(2) 0.936(2) 0.5749(17) 0.049(6) Uani 1 1 d . U . . .
O22 O 0.419(2) 0.841(2) 0.4784(16) 0.045(5) Uani 1 1 d . U . . .
O23 O 0.585(3) 1.160(3) 0.572(2) 0.073(14) Uani 1 1 d . . . . .
O24 O 0.4680(19) 1.0255(15) 0.4355(13) 0.032(5) Uani 1 1 d . . . . .
O25 O 0.736(3) 1.297(2) 0.556(2) 0.049(9) Uani 1 1 d . . . . .
O26 O 0.243(2) 0.9214(17) 0.3303(14) 0.034(5) Uani 1 1 d . U . . .
O27 O 0.523(2) 1.315(2) 0.4782(16) 0.042(6) Uani 1 1 d . U . . .
O28 O 0.398(2) 1.1992(15) 0.3581(15) 0.037(5) Uani 1 1 d . . . . .
O29 O 0.235(2) 1.100(2) 0.2566(16) 0.041(6) Uani 1 1 d . . . . .
O30 O 0.373(3) 1.388(3) 0.362(2) 0.049(9) Uani 1 1 d . U . . .
O31 O 0.255(3) 1.287(2) 0.2595(17) 0.038(7) Uani 1 1 d . U . . .
O32 O 0.328(2) 1.470(2) 0.1935(17) 0.044(6) Uani 1 1 d . U . . .
O33 O 0.025(3) 1.236(2) 0.3416(19) 0.052(7) Uani 1 1 d . U . . .
O34 O 0.208(3) 1.287(3) 0.434(2) 0.040(8) Uani 1 1 d . U . . .
O35 O 0.195(3) 1.0848(16) 0.4286(13) 0.040(6) Uani 1 1 d . . . . .
O36 O 0.356(2) 1.2034(18) 0.5537(14) 0.032(5) Uani 1 1 d . U . . .
O37 O 0.3083(19) 1.0490(18) 0.5306(15) 0.037(5) Uani 1 1 d . U . . .
O38 O 0.168(3) 0.886(3) 0.501(2) 0.046(9) Uani 1 1 d . . . . .
O39 O 0.405(3) 1.072(2) 0.6922(18) 0.040(7) Uani 1 1 d . U . . .
O40 O 0.254(2) 1.4477(19) 0.5233(16) 0.040(6) Uani 1 1 d . U . . .
Cu1 Cu 0.0178(5) 1.4078(5) -0.1484(4) 0.0324(13) Uani 1 1 d . . . . .
Cu2 Cu -0.2374(5) 1.5769(4) -0.1241(4) 0.0291(12) Uani 1 1 d . . . . .
Cu3 Cu -0.0346(5) 1.8095(4) -0.1450(3) 0.0288(12) Uani 1 1 d . . . . .
Cu4 Cu 0.2192(5) 1.6388(5) -0.1706(4) 0.0306(13) Uani 1 1 d . . . . .
Cu5 Cu -0.0676(4) 1.5891(3) 0.1775(2) 0.0347(8) Uani 1 1 d . . . . .
Cl25 Cl 0.2032(12) 1.8217(9) -0.2157(8) 0.040(3) Uani 1 1 d . . . . .
Cl27 Cl -0.2175(12) 1.3962(10) -0.0795(9) 0.047(3) Uani 1 1 d . . . . .
P23 P -0.0126(11) 1.6163(10) -0.2676(8) 0.029(3) Uani 1 1 d . . . . .
P26 P -0.0067(11) 1.5983(10) -0.0285(7) 0.027(3) Uani 1 1 d . . . . .
O41 O 0.043(2) 1.421(2) 0.1693(17) 0.030(6) Uani 1 1 d . . . . .
O42 O -0.211(4) 1.529(4) 0.124(3) 0.078(11) Uani 1 1 d . U . . .
O43 O 0.008(2) 1.623(2) 0.0686(16) 0.032(6) Uani 1 1 d . U . . .
O44 O -0.147(3) 1.615(2) -0.031(2) 0.031(7) Uani 1 1 d . U . . .
O45 O 0.060(3) 1.495(2) -0.0567(19) 0.035(7) Uani 1 1 d . . . . .
O46 O 0.043(2) 1.689(2) -0.0811(16) 0.017(5) Uani 1 1 d . U . . .
O47 O -0.080(3) 1.728(2) -0.2338(19) 0.028(7) Uani 1 1 d . U . . .
O48 O 0.130(3) 1.607(2) -0.2634(18) 0.031(7) Uani 1 1 d . . . . .
O49 O -0.073(3) 1.534(3) -0.209(2) 0.039(8) Uani 1 1 d . . . . .
O50 O -0.051(2) 1.609(2) -0.3603(16) 0.034(6) Uani 1 1 d . U . . .
N2 N 0.035(2) 1.3081(15) -0.2510(13) 0.017(6) Uani 1 1 d G U . . .
C6 C 0.081(2) 1.2037(17) -0.2291(13) 0.026(9) Uani 1 1 d G . . . .
C7 C 0.089(3) 1.1244(14) -0.2901(19) 0.030(8) Uani 1 1 d G U . . .
H7 H 0.119531 1.054540 -0.275482 0.036 Uiso 1 1 calc R U . . .
C8 C 0.051(3) 1.150(2) -0.3730(17) 0.064(14) Uani 1 1 d G U . . .
H8 H 0.056070 1.096517 -0.413809 0.077 Uiso 1 1 calc R U . . .
C9 C 0.005(3) 1.254(2) -0.3949(13) 0.048(11) Uani 1 1 d G U . . .
H9 H -0.020481 1.270811 -0.450305 0.057 Uiso 1 1 calc R U . . .
C10 C -0.003(2) 1.3333(16) -0.3338(15) 0.032(9) Uani 1 1 d G U . . .
H10 H -0.033572 1.403129 -0.348474 0.038 Uiso 1 1 calc R U . . .
N3 N -0.342(2) 1.5650(19) -0.2173(14) 0.026(8) Uani 1 1 d G U . . .
C11 C -0.342(2) 1.4707(16) -0.2597(18) 0.060(13) Uani 1 1 d G U . . .
H11 H -0.290378 1.409362 -0.244019 0.072 Uiso 1 1 calc R U . . .
C12 C -0.419(3) 1.4682(17) -0.3257(17) 0.040(9) Uani 1 1 d G U . . .
H12 H -0.419421 1.405074 -0.354059 0.048 Uiso 1 1 calc R U . . .
C13 C -0.497(2) 1.560(2) -0.3492(16) 0.060(12) Uani 1 1 d G U . . .
H13 H -0.548303 1.558179 -0.393292 0.072 Uiso 1 1 calc R U . . .
C14 C -0.496(2) 1.6542(17) -0.3068(18) 0.048(11) Uani 1 1 d G . . . .
H14 H -0.548143 1.715574 -0.322485 0.057 Uiso 1 1 calc R U . . .
C15 C -0.419(2) 1.6568(16) -0.2408(17) 0.024(8) Uani 1 1 d G U . . .
N5 N -0.118(2) 1.9419(15) -0.1962(15) 0.034(9) Uani 1 1 d G . . . .
C21 C -0.151(2) 1.9443(16) -0.2815(15) 0.023(7) Uani 1 1 d G U . . .
H21 H -0.132277 1.883481 -0.314923 0.027 Uiso 1 1 calc R U . . .
C22 C -0.212(3) 2.038(2) -0.3167(14) 0.065(18) Uani 1 1 d G . . . .
H22 H -0.233635 2.039418 -0.373737 0.078 Uiso 1 1 calc R U . . .
C23 C -0.240(3) 2.1287(17) -0.2667(19) 0.041(11) Uani 1 1 d G . . . .
H23 H -0.280245 2.191222 -0.290281 0.049 Uiso 1 1 calc R U . . .
C24 C -0.207(3) 2.1262(16) -0.1815(19) 0.054(14) Uani 1 1 d G . . . .
H24 H -0.225496 2.187093 -0.148010 0.065 Uiso 1 1 calc R U . . .
C25 C -0.146(3) 2.033(2) -0.1462(14) 0.036(10) Uani 1 1 d G . . . .
N6 N -0.050(3) 1.908(2) -0.0481(16) 0.059(13) Uani 1 1 d G . . . .
C26 C -0.106(3) 2.011(2) -0.0643(15) 0.047(13) Uani 1 1 d G . . . .
C27 C -0.118(3) 2.0870(18) 0.000(2) 0.053(13) Uani 1 1 d G U . . .
H27 H -0.155800 2.156225 -0.010446 0.064 Uiso 1 1 calc R U . . .
C28 C -0.074(3) 2.059(2) 0.0812(17) 0.038(8) Uani 1 1 d G U . . .
H28 H -0.082649 2.109641 0.124417 0.046 Uiso 1 1 calc R U . . .
C29 C -0.018(3) 1.956(2) 0.0974(14) 0.043(10) Uani 1 1 d G U . . .
H29 H 0.010835 1.936932 0.151412 0.052 Uiso 1 1 calc R U . . .
C30 C -0.006(3) 1.8800(17) 0.0327(18) 0.030(9) Uani 1 1 d G U . . .
H30 H 0.031169 1.810807 0.043544 0.036 Uiso 1 1 calc R U . . .
N9 N -0.149(3) 1.579(2) 0.2972(14) 0.058(11) Uani 1 1 d G . . . .
C41 C -0.267(2) 1.553(2) 0.3148(18) 0.083(19) Uani 1 1 d G . . . .
H41 H -0.317029 1.551975 0.269595 0.099 Uiso 1 1 calc R U . . .
C42 C -0.310(2) 1.528(2) 0.400(2) 0.070(15) Uani 1 1 d G . . . .
H42 H -0.389113 1.510285 0.411799 0.084 Uiso 1 1 calc R U . . .
C43 C -0.235(3) 1.529(3) 0.4676(15) 0.100(16) Uani 1 1 d G U . . .
H43 H -0.264097 1.512427 0.524603 0.120 Uiso 1 1 calc R U . . .
C44 C -0.117(3) 1.555(3) 0.4500(16) 0.069(12) Uani 1 1 d G U . . .
H44 H -0.066995 1.556258 0.495205 0.083 Uiso 1 1 calc R U . . .
C45 C -0.074(2) 1.580(2) 0.3648(19) 0.048(10) Uani 1 1 d G U . . .
C5 C 0.127(3) 1.194(2) -0.1428(14) 0.026(8) Uani 1 1 d G U . . .
N1 N 0.099(3) 1.2807(17) -0.0876(17) 0.038(9) Uani 1 1 d G . . . .
C1 C 0.137(3) 1.2723(18) -0.0036(16) 0.09(2) Uani 1 1 d G . . . .
H1 H 0.117768 1.330103 0.033294 0.105 Uiso 1 1 calc R U . . .
C2 C 0.203(3) 1.178(2) 0.0252(14) 0.049(14) Uani 1 1 d G . . . .
H2 H 0.228463 1.172002 0.081338 0.059 Uiso 1 1 calc R U . . .
C3 C 0.231(3) 1.0912(17) -0.0300(18) 0.063(15) Uani 1 1 d G U . . .
H3 H 0.275766 1.027841 -0.010770 0.075 Uiso 1 1 calc R U . . .
C4 C 0.193(3) 1.0996(18) -0.1140(17) 0.036(9) Uani 1 1 d G U . . .
H4 H 0.212374 1.041781 -0.150923 0.044 Uiso 1 1 calc R U . . .
C17 C -0.476(2) 1.8497(19) -0.2024(15) 0.041(10) Uani 1 1 d G U . . .
H17 H -0.526483 1.863915 -0.247986 0.050 Uiso 1 1 calc R U . . .
C18 C -0.465(2) 1.9302(14) -0.1467(16) 0.029(7) Uani 1 1 d G U . . .
H18 H -0.507447 1.998303 -0.154943 0.035 Uiso 1 1 calc R U . . .
C19 C -0.390(2) 1.9089(14) -0.0786(14) 0.029(7) Uani 1 1 d G U . . .
H19 H -0.381876 1.962808 -0.041260 0.035 Uiso 1 1 calc R U . . .
C20 C -0.3257(19) 1.8072(16) -0.0662(13) 0.027(7) Uani 1 1 d G U . . .
H20 H -0.275340 1.792925 -0.020618 0.033 Uiso 1 1 calc R U . . .
N4 N -0.337(2) 1.7266(12) -0.1219(15) 0.025(7) Uani 1 1 d G U . . .
C16 C -0.412(2) 1.7479(16) -0.1900(15) 0.030(9) Uani 1 1 d G . . . .
C35 C 0.399(3) 1.5478(15) -0.0530(17) 0.034(10) Uani 1 1 d G . . . .
N7 N 0.327(2) 1.6437(19) -0.0726(13) 0.034(9) Uani 1 1 d G . . . .
C31 C 0.333(2) 1.7338(15) -0.0261(14) 0.020(6) Uani 1 1 d G U . . .
H31 H 0.284858 1.798020 -0.039183 0.024 Uiso 1 1 calc R U . . .
C32 C 0.412(2) 1.7279(15) 0.0400(14) 0.041(9) Uani 1 1 d G U . . .
H32 H 0.416136 1.788147 0.071115 0.049 Uiso 1 1 calc R U . . .
C33 C 0.484(2) 1.6319(19) 0.0596(14) 0.033(7) Uani 1 1 d G U . . .
H33 H 0.537008 1.627960 0.103801 0.040 Uiso 1 1 calc R U . . .
C34 C 0.478(2) 1.5419(15) 0.0131(18) 0.036(9) Uani 1 1 d G U . . .
H34 H 0.526602 1.477644 0.026189 0.044 Uiso 1 1 calc R U . . .
C36 C 0.389(3) 1.4635(18) -0.1070(15) 0.028(9) Uani 1 1 d G U . . .
C37 C 0.446(2) 1.359(2) -0.1003(16) 0.035(9) Uani 1 1 d G . . . .
H37 H 0.493895 1.337301 -0.054067 0.041 Uiso 1 1 calc R U . . .
C38 C 0.434(3) 1.2861(15) -0.1627(19) 0.065(13) Uani 1 1 d G U . . .
H38 H 0.472319 1.216050 -0.158210 0.079 Uiso 1 1 calc R U . . .
C39 C 0.363(3) 1.3182(17) -0.2318(16) 0.048(10) Uani 1 1 d G U . . .
H39 H 0.354081 1.269557 -0.273563 0.057 Uiso 1 1 calc R U . . .
C40 C 0.305(2) 1.4229(18) -0.2385(14) 0.031(7) Uani 1 1 d G U . . .
H40 H 0.257417 1.444314 -0.284773 0.037 Uiso 1 1 calc R U . . .
N8 N 0.318(2) 1.4955(14) -0.1761(16) 0.032(8) Uani 1 1 d G U . . .
C49 C 0.2542(18) 1.688(2) 0.2669(18) 0.051(9) Uani 1 1 d G U . . .
H49 H 0.326165 1.712325 0.243293 0.061 Uiso 1 1 calc R U . . .
C50 C 0.164(2) 1.675(2) 0.2130(12) 0.052(10) Uani 1 1 d G . . . .
H50 H 0.175039 1.690315 0.153390 0.063 Uiso 1 1 calc R U . . .
N10 N 0.0561(18) 1.639(2) 0.2483(14) 0.044(8) Uani 1 1 d G . . . .
C46 C 0.039(2) 1.616(2) 0.3375(15) 0.053(12) Uani 1 1 d G . . . .
C47 C 0.130(3) 1.629(3) 0.3914(12) 0.060(12) Uani 1 1 d G U . . .
C48 C 0.237(2) 1.665(3) 0.3561(17) 0.056(10) Uani 1 1 d G U . . .
H48 H 0.297783 1.674081 0.392102 0.067 Uiso 1 1 calc R U . . .
O51 O -0.057(5) 1.801(3) -0.472(3) 0.092(16) Uani 1 1 d . . . . .
O52 O 0.221(7) 1.672(3) -0.423(3) 0.13(3) 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 O1 1.97(2) . ?
W1 O2 1.68(3) . ?
W1 O4 2.09(3) . ?
W1 O13 1.83(4) . ?
W1 O14 1.74(2) . ?
W2 O1 2.00(2) . ?
W2 O3 1.71(3) . ?
W2 O5 2.13(3) . ?
W2 O15 1.71(2) . ?
W2 O17 1.80(2) . ?
W3 O4 1.87(2) . ?
W3 O6 1.63(2) . ?
W3 O7 1.90(3) . ?
W3 O10 1.91(3) . ?
W3 O12 1.87(2) . ?
W3 O18 2.401(19) . ?
W4 O5 1.85(3) . ?
W4 O7 1.87(3) . ?
W4 O8 1.78(3) . ?
W4 O9 1.87(2) . ?
W4 O11 2.01(2) . ?
W4 O19 2.381(18) . ?
W5 O9 1.97(2) . ?
W5 O10 1.88(3) . ?
W5 O20 1.61(3) . ?
W5 O21 1.98(2) . ?
W5 O22 1.90(2) . ?
W5 O24 2.33(2) . ?
W6 O11 2.06(2) . ?
W6 O17 1.91(2) . ?
W6 O19 2.417(18) . ?
W6 O23 1.85(3) . ?
W6 O25 1.68(3) . ?
W6 O27 1.74(2) . ?
W7 O12 2.11(2) . ?
W7 O13 1.94(4) . ?
W7 O16 1.69(4) . ?
W7 O18 2.483(19) . ?
W7 O26 1.96(2) . ?
W7 O29 1.73(2) . ?
W8 O14 1.92(2) . ?
W8 O15 1.98(2) . ?
W8 O30 1.86(4) . ?
W8 O31 1.86(3) . ?
W8 O32 1.75(3) . ?
W9 O21 2.07(3) . ?
W9 O23 1.97(3) . ?
W9 O24 2.429(18) . ?
W9 O36 1.72(2) . ?
W9 O37 1.88(2) . ?
W9 O39 1.65(3) . ?
W10 O22 2.12(3) . ?
W10 O24 2.50(2) . ?
W10 O26 1.99(2) . ?
W10 O35 1.74(2) . ?
W10 O37 1.85(2) . ?
W10 O38 1.63(3) . ?
W11 O27 1.94(2) . ?
W11 O28 2.506(19) . ?
W11 O30 1.89(4) . ?
W11 O34 1.88(3) . ?
W11 O36 1.99(2) . ?
W11 O40 1.76(2) . ?
W12 O29 1.91(2) . ?
W12 O31 1.92(3) . ?
W12 O33 1.58(3) . ?
W12 O34 1.90(3) . ?
W12 O35 1.96(2) . ?
P13 O18 1.52(2) . ?
P13 O19 1.57(2) . ?
P13 O24 1.63(2) . ?
P13 O28 1.43(3) . ?
Cu1 Cl27 2.716(13) . ?
Cu1 O45 1.96(3) . ?
Cu1 O49 2.00(4) . ?
Cu1 N2 2.034(18) . ?
Cu1 N1 1.97(2) . ?
Cu2 Cl27 2.369(14) . ?
Cu2 O44 1.94(3) . ?
Cu2 O49 2.13(3) . ?
Cu2 N3 1.947(19) . ?
Cu2 N4 2.043(17) . ?
Cu3 Cl25 2.750(14) . ?
Cu3 O46 1.92(3) . ?
Cu3 O47 1.90(3) . ?
Cu3 N5 1.968(19) . ?
Cu3 N6 1.958(19) . ?
Cu4 Cl25 2.399(13) . ?
Cu4 O46 2.27(2) . ?
Cu4 O48 1.90(3) . ?
Cu4 N7 2.017(17) . ?
Cu4 N8 1.969(18) . ?
Cu5 O41 2.29(3) . ?
Cu5 O42 2.11(4) . ?
Cu5 O43 1.86(2) . ?
Cu5 N9 1.97(2) . ?
Cu5 N10 2.017(18) . ?
P23 O47 1.57(3) . ?
P23 O48 1.56(3) . ?
P23 O49 1.55(3) . ?
P23 O50 1.53(3) . ?
P26 O43 1.56(3) . ?
P26 O44 1.52(3) . ?
P26 O45 1.46(3) . ?
P26 O46 1.53(3) . ?
N2 C6 1.3900 . ?
N2 C10 1.3900 . ?
C6 C7 1.3900 . ?
C6 C5 1.46(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C8 H8 0.9300 . ?
C8 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
N3 C11 1.3900 . ?
N3 C15 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 C16 1.44(2) . ?
N5 C21 1.3900 . ?
N5 C25 1.3900 . ?
C21 H21 0.9300 . ?
C21 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C25 C26 1.38(3) . ?
N6 C26 1.3900 . ?
N6 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
N9 C41 1.3900 . ?
N9 C45 1.3900 . ?
C41 H41 0.9300 . ?
C41 C42 1.3900 . ?
C42 H42 0.9300 . ?
C42 C43 1.3900 . ?
C43 H43 0.9300 . ?
C43 C44 1.3900 . ?
C44 H44 0.9300 . ?
C44 C45 1.3900 . ?
C45 C46 1.41(3) . ?
C5 N1 1.3900 . ?
C5 C4 1.3900 . ?
N1 C1 1.3900 . ?
C1 H1 0.9300 . ?
C1 C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C17 C16 1.3900 . ?
C18 H18 0.9300 . ?
C18 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 N4 1.3900 . ?
N4 C16 1.3900 . ?
C35 N7 1.3900 . ?
C35 C34 1.3900 . ?
C35 C36 1.41(2) . ?
N7 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C32 1.3900 . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C34 1.3900 . ?
C34 H34 0.9300 . ?
C36 C37 1.3900 . ?
C36 N8 1.3900 . ?
C37 H37 0.9300 . ?
C37 C38 1.3900 . ?
C38 H38 0.9300 . ?
C38 C39 1.3900 . ?
C39 H39 0.9300 . ?
C39 C40 1.3900 . ?
C40 H40 0.9300 . ?
C40 N8 1.3900 . ?
C49 H49 0.9300 . ?
C49 C50 1.3900 . ?
C49 C48 1.3900 . ?
C50 H50 0.9300 . ?
C50 N10 1.3900 . ?
N10 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C48 H48 0.9300 . ?

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
O1 W1 O4 98.5(9) . . ?
O2 W1 O1 97.9(11) . . ?
O2 W1 O4 96.5(11) . . ?
O2 W1 O13 100.5(15) . . ?
O2 W1 O14 110.4(12) . . ?
O13 W1 O1 158.9(13) . . ?
O13 W1 O4 89.6(13) . . ?
O14 W1 O1 86.3(9) . . ?
O14 W1 O4 151.8(10) . . ?
O14 W1 O13 77.7(13) . . ?
O1 W2 O5 100.3(9) . . ?
O3 W2 O1 93.4(12) . . ?
O3 W2 O5 94.5(14) . . ?
O3 W2 O17 110.2(13) . . ?
O15 W2 O1 87.8(9) . . ?
O15 W2 O3 112.7(14) . . ?
O15 W2 O5 151.2(11) . . ?
O15 W2 O17 72.7(10) . . ?
O17 W2 O1 153.6(9) . . ?
O17 W2 O5 89.6(10) . . ?
O4 W3 O7 89.1(12) . . ?
O4 W3 O10 162.7(13) . . ?
O4 W3 O18 73.6(9) . . ?
O6 W3 O4 88.3(12) . . ?
O6 W3 O7 110.8(14) . . ?
O6 W3 O10 108.6(14) . . ?
O6 W3 O12 87.4(11) . . ?
O6 W3 O18 152.5(10) . . ?
O7 W3 O10 88.3(12) . . ?
O7 W3 O18 89.9(12) . . ?
O10 W3 O18 89.3(12) . . ?
O12 W3 O4 88.0(10) . . ?
O12 W3 O7 161.5(13) . . ?
O12 W3 O10 89.1(11) . . ?
O12 W3 O18 71.8(8) . . ?
O5 W4 O7 92.1(13) . . ?
O5 W4 O9 168.3(11) . . ?
O5 W4 O11 85.6(11) . . ?
O5 W4 O19 74.6(9) . . ?
O7 W4 O11 164.2(13) . . ?
O7 W4 O19 91.8(12) . . ?
O8 W4 O5 99.2(13) . . ?
O8 W4 O7 99.0(15) . . ?
O8 W4 O9 92.4(12) . . ?
O8 W4 O11 96.8(12) . . ?
O8 W4 O19 167.8(11) . . ?
O9 W4 O7 87.4(12) . . ?
O9 W4 O11 91.7(10) . . ?
O9 W4 O19 93.7(9) . . ?
O11 W4 O19 72.5(8) . . ?
O9 W5 O21 93.4(10) . . ?
O9 W5 O24 94.5(8) . . ?
O10 W5 O9 85.9(11) . . ?
O10 W5 O21 165.7(13) . . ?
O10 W5 O22 94.0(12) . . ?
O10 W5 O24 93.9(12) . . ?
O20 W5 O9 106.3(13) . . ?
O20 W5 O10 106.8(15) . . ?
O20 W5 O21 87.2(13) . . ?
O20 W5 O22 85.2(13) . . ?
O20 W5 O24 151.3(12) . . ?
O21 W5 O24 71.9(9) . . ?
O22 W5 O9 168.1(10) . . ?
O22 W5 O21 83.8(10) . . ?
O22 W5 O24 73.6(9) . . ?
O11 W6 O19 71.0(8) . . ?
O17 W6 O11 93.6(9) . . ?
O17 W6 O19 60.3(8) . . ?
O23 W6 O11 93.2(15) . . ?
O23 W6 O17 150.1(12) . . ?
O23 W6 O19 94.8(14) . . ?
O25 W6 O11 95.3(12) . . ?
O25 W6 O17 113.9(15) . . ?
O25 W6 O19 163.9(12) . . ?
O25 W6 O23 94.4(17) . . ?
O25 W6 O27 104.8(13) . . ?
O27 W6 O11 159.8(10) . . ?
O27 W6 O17 77.6(10) . . ?
O27 W6 O19 89.0(9) . . ?
O27 W6 O23 86.3(14) . . ?
O12 W7 O18 66.6(7) . . ?
O13 W7 O12 89.8(13) . . ?
O13 W7 O18 63.6(12) . . ?
O13 W7 O26 158.6(12) . . ?
O16 W7 O12 99.1(14) . . ?
O16 W7 O13 106.6(16) . . ?
O16 W7 O18 161.6(12) . . ?
O16 W7 O26 92.2(13) . . ?
O16 W7 O29 108.5(15) . . ?
O26 W7 O12 97.3(9) . . ?
O26 W7 O18 100.8(8) . . ?
O29 W7 O12 152.2(11) . . ?
O29 W7 O13 79.4(14) . . ?
O29 W7 O18 85.7(10) . . ?
O29 W7 O26 85.1(10) . . ?
O14 W8 O15 86.2(9) . . ?
O30 W8 O14 144.3(14) . . ?
O30 W8 O15 82.1(13) . . ?
O31 W8 O14 78.6(10) . . ?
O31 W8 O15 142.0(11) . . ?
O31 W8 O30 90.2(14) . . ?
O32 W8 O14 112.5(11) . . ?
O32 W8 O15 119.8(11) . . ?
O32 W8 O30 102.5(15) . . ?
O32 W8 O31 98.1(12) . . ?
O21 W9 O24 68.5(9) . . ?
O23 W9 O21 94.2(14) . . ?
O23 W9 O24 94.3(13) . . ?
O36 W9 O21 158.7(11) . . ?
O36 W9 O23 86.2(13) . . ?
O36 W9 O24 90.3(9) . . ?
O36 W9 O37 74.2(10) . . ?
O37 W9 O21 94.3(10) . . ?
O37 W9 O23 145.3(11) . . ?
O37 W9 O24 58.3(8) . . ?
O39 W9 O21 93.3(12) . . ?
O39 W9 O23 106.4(14) . . ?
O39 W9 O24 153.5(11) . . ?
O39 W9 O36 107.0(12) . . ?
O39 W9 O37 106.5(12) . . ?
O22 W10 O24 66.8(8) . . ?
O26 W10 O22 101.0(9) . . ?
O26 W10 O24 103.5(8) . . ?
O35 W10 O22 154.4(11) . . ?
O35 W10 O24 87.8(10) . . ?
O35 W10 O26 87.0(9) . . ?
O35 W10 O37 71.3(11) . . ?
O37 W10 O22 91.5(9) . . ?
O37 W10 O24 57.1(8) . . ?
O37 W10 O26 150.3(10) . . ?
O38 W10 O22 92.0(14) . . ?
O38 W10 O24 153.1(14) . . ?
O38 W10 O26 96.4(15) . . ?
O38 W10 O35 111.4(15) . . ?
O38 W10 O37 110.0(15) . . ?
O27 W11 O28 82.8(9) . . ?
O27 W11 O36 85.0(10) . . ?
O30 W11 O27 84.9(13) . . ?
O30 W11 O28 63.9(12) . . ?
O30 W11 O36 146.0(13) . . ?
O34 W11 O27 147.3(13) . . ?
O34 W11 O28 64.8(11) . . ?
O34 W11 O30 84.4(15) . . ?
O34 W11 O36 86.7(12) . . ?
O36 W11 O28 82.6(8) . . ?
O40 W11 O27 118.1(11) . . ?
O40 W11 O28 151.9(10) . . ?
O40 W11 O30 97.5(14) . . ?
O40 W11 O34 93.9(13) . . ?
O40 W11 O36 115.8(10) . . ?
O29 W12 O31 79.0(11) . . ?
O29 W12 O35 85.9(9) . . ?
O31 W12 O35 143.3(12) . . ?
O33 W12 O29 111.2(13) . . ?
O33 W12 O31 109.2(14) . . ?
O33 W12 O34 103.6(14) . . ?
O33 W12 O35 107.3(14) . . ?
O34 W12 O29 145.2(12) . . ?
O34 W12 O31 88.5(13) . . ?
O34 W12 O35 85.1(12) . . ?
O18 P13 O19 109.0(13) . . ?
O18 P13 O24 104.9(13) . . ?
O19 P13 O24 102.3(14) . . ?
O28 P13 O18 115.9(15) . . ?
O28 P13 O19 112.4(13) . . ?
O28 P13 O24 111.3(14) . . ?
W1 O1 W2 126.6(11) . . ?
W3 O4 W1 128.4(13) . . ?
W4 O5 W2 126.3(13) . . ?
W4 O7 W3 142.3(19) . . ?
W4 O9 W5 137.4(13) . . ?
W5 O10 W3 140.9(18) . . ?
W4 O11 W6 121.1(12) . . ?
W3 O12 W7 127.4(12) . . ?
W1 O13 W7 142(2) . . ?
W1 O14 W8 152.1(13) . . ?
W2 O15 W8 150.2(12) . . ?
W2 O17 W6 145.5(13) . . ?
W3 O18 W7 93.9(6) . . ?
P13 O18 W3 130.3(13) . . ?
P13 O18 W7 122.6(12) . . ?
W4 O19 W6 95.4(7) . . ?
P13 O19 W4 127.7(11) . . ?
P13 O19 W6 123.5(11) . . ?
W5 O21 W9 122.9(14) . . ?
W5 O22 W10 124.5(13) . . ?
W6 O23 W9 138.1(17) . . ?
W5 O24 W9 96.7(8) . . ?
W5 O24 W10 94.8(7) . . ?
W9 O24 W10 92.3(6) . . ?
P13 O24 W5 126.7(11) . . ?
P13 O24 W9 121.1(10) . . ?
P13 O24 W10 117.4(12) . . ?
W7 O26 W10 127.4(11) . . ?
W6 O27 W11 150.9(15) . . ?
P13 O28 W11 128.6(15) . . ?
W7 O29 W12 153.8(15) . . ?
W8 O30 W11 144(2) . . ?
W8 O31 W12 140.9(16) . . ?
W11 O34 W12 141.2(18) . . ?
W10 O35 W12 148.5(12) . . ?
W9 O36 W11 149.1(13) . . ?
W10 O37 W9 144.1(12) . . ?
O45 Cu1 Cl27 96.8(10) . . ?
O45 Cu1 O49 92.7(13) . . ?
O45 Cu1 N2 161.4(12) . . ?
O45 Cu1 N1 88.9(13) . . ?
O49 Cu1 Cl27 80.6(9) . . ?
O49 Cu1 N2 95.8(11) . . ?
N2 Cu1 Cl27 100.8(8) . . ?
N1 Cu1 Cl27 96.6(10) . . ?
N1 Cu1 O49 176.9(13) . . ?
N1 Cu1 N2 83.4(10) . . ?
O44 Cu2 Cl27 93.5(10) . . ?
O44 Cu2 O49 92.8(13) . . ?
O44 Cu2 N3 169.9(12) . . ?
O44 Cu2 N4 89.3(11) . . ?
O49 Cu2 Cl27 87.0(10) . . ?
N3 Cu2 Cl27 95.7(8) . . ?
N3 Cu2 O49 91.9(11) . . ?
N3 Cu2 N4 80.7(10) . . ?
N4 Cu2 Cl27 150.0(8) . . ?
N4 Cu2 O49 122.8(12) . . ?
O46 Cu3 Cl25 84.4(8) . . ?
O46 Cu3 N5 172.8(11) . . ?
O46 Cu3 N6 95.0(12) . . ?
O47 Cu3 Cl25 98.0(9) . . ?
O47 Cu3 O46 94.8(12) . . ?
O47 Cu3 N5 91.5(12) . . ?
O47 Cu3 N6 160.0(13) . . ?
N5 Cu3 Cl25 98.0(8) . . ?
N6 Cu3 Cl25 100.3(10) . . ?
N6 Cu3 N5 77.9(12) . . ?
O46 Cu4 Cl25 86.3(7) . . ?
O48 Cu4 Cl25 92.2(11) . . ?
O48 Cu4 O46 92.9(11) . . ?
O48 Cu4 N7 169.2(12) . . ?
O48 Cu4 N8 90.3(12) . . ?
N7 Cu4 Cl25 97.6(8) . . ?
N7 Cu4 O46 92.2(10) . . ?
N8 Cu4 Cl25 147.5(9) . . ?
N8 Cu4 O46 125.9(11) . . ?
N8 Cu4 N7 79.0(10) . . ?
O42 Cu5 O41 87.3(14) . . ?
O43 Cu5 O41 90.2(10) . . ?
O43 Cu5 O42 93.6(14) . . ?
O43 Cu5 N9 170.1(11) . . ?
O43 Cu5 N10 96.0(10) . . ?
N9 Cu5 O41 98.3(10) . . ?
N9 Cu5 O42 91.9(15) . . ?
N9 Cu5 N10 78.7(12) . . ?
N10 Cu5 O41 92.0(10) . . ?
N10 Cu5 O42 170.4(13) . . ?
Cu4 Cl25 Cu3 77.8(4) . . ?
Cu2 Cl27 Cu1 79.0(4) . . ?
O48 P23 O47 110.3(16) . . ?
O49 P23 O47 105.5(16) . . ?
O49 P23 O48 113.8(19) . . ?
O50 P23 O47 105.0(16) . . ?
O50 P23 O48 114.1(15) . . ?
O50 P23 O49 107.4(16) . . ?
O44 P26 O43 103.0(16) . . ?
O44 P26 O46 107.9(16) . . ?
O45 P26 O43 113.7(17) . . ?
O45 P26 O44 115.6(18) . . ?
O45 P26 O46 111.9(16) . . ?
O46 P26 O43 103.8(15) . . ?
P26 O43 Cu5 135.3(15) . . ?
P26 O44 Cu2 127.5(19) . . ?
P26 O45 Cu1 127(2) . . ?
Cu3 O46 Cu4 101.1(11) . . ?
P26 O46 Cu3 133.5(16) . . ?
P26 O46 Cu4 114.5(14) . . ?
P23 O47 Cu3 127.5(18) . . ?
P23 O48 Cu4 129.5(17) . . ?
Cu1 O49 Cu2 103.5(13) . . ?
P23 O49 Cu1 125.9(18) . . ?
P23 O49 Cu2 122.1(19) . . ?
C6 N2 Cu1 113.0(12) . . ?
C6 N2 C10 120.0 . . ?
C10 N2 Cu1 126.7(12) . . ?
N2 C6 C7 120.0 . . ?
N2 C6 C5 112.1(18) . . ?
C7 C6 C5 127.7(18) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
N2 C10 H10 120.0 . . ?
C9 C10 N2 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 N3 Cu2 123.2(13) . . ?
C11 N3 C15 120.0 . . ?
C15 N3 Cu2 116.8(13) . . ?
N3 C11 H11 120.0 . . ?
C12 C11 N3 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
N3 C15 C16 114.2(18) . . ?
C14 C15 N3 120.0 . . ?
C14 C15 C16 125.8(18) . . ?
C21 N5 Cu3 120.4(13) . . ?
C21 N5 C25 120.0 . . ?
C25 N5 Cu3 119.6(13) . . ?
N5 C21 H21 120.0 . . ?
N5 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 N5 120.0 . . ?
C26 C25 N5 110(2) . . ?
C26 C25 C24 130(2) . . ?
C26 N6 Cu3 116.3(16) . . ?
C26 N6 C30 120.0 . . ?
C30 N6 Cu3 123.7(16) . . ?
C25 C26 N6 116(2) . . ?
C25 C26 C27 124(2) . . ?
C27 C26 N6 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
N6 C30 H30 120.0 . . ?
C29 C30 N6 120.0 . . ?
C29 C30 H30 120.0 . . ?
C41 N9 Cu5 122.8(16) . . ?
C41 N9 C45 120.0 . . ?
C45 N9 Cu5 116.2(16) . . ?
N9 C41 H41 120.0 . . ?
N9 C41 C42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C45 C44 H44 120.0 . . ?
N9 C45 C46 113.1(18) . . ?
C44 C45 N9 120.0 . . ?
C44 C45 C46 126.7(18) . . ?
N1 C5 C6 118.8(18) . . ?
N1 C5 C4 120.0 . . ?
C4 C5 C6 121.1(18) . . ?
C5 N1 Cu1 111.4(14) . . ?
C5 N1 C1 120.0 . . ?
C1 N1 Cu1 128.3(14) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 N4 120.0 . . ?
N4 C20 H20 120.0 . . ?
C20 N4 Cu2 126.3(12) . . ?
C16 N4 Cu2 113.4(12) . . ?
C16 N4 C20 120.0 . . ?
C17 C16 C15 125.7(18) . . ?
N4 C16 C15 114.3(18) . . ?
N4 C16 C17 120.0 . . ?
N7 C35 C34 120.0 . . ?
N7 C35 C36 114.6(19) . . ?
C34 C35 C36 125.4(19) . . ?
C35 N7 Cu4 114.9(12) . . ?
C31 N7 Cu4 125.0(12) . . ?
C31 N7 C35 120.0 . . ?
N7 C31 H31 120.0 . . ?
N7 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C37 C36 C35 126.8(19) . . ?
C37 C36 N8 120.0 . . ?
N8 C36 C35 113.0(19) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
N8 C40 C39 120.0 . . ?
N8 C40 H40 120.0 . . ?
C36 N8 Cu4 117.0(13) . . ?
C40 N8 Cu4 122.4(13) . . ?
C40 N8 C36 120.0 . . ?
C50 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 N10 120.0 . . ?
N10 C50 H50 120.0 . . ?
C50 N10 Cu5 124.7(13) . . ?
C50 N10 C46 120.0 . . ?
C46 N10 Cu5 114.3(13) . . ?
N10 C46 C45 114.3(16) . . ?
C47 C46 C45 125.7(16) . . ?
C47 C46 N10 120.0 . . ?
C46 C47 C48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 W1 O13 W7 -67(6) . . . . ?
O1 W1 O14 W8 -37(3) . . . . ?
O1 W2 O15 W8 32(3) . . . . ?
O1 W2 O17 W6 79(3) . . . . ?
O2 W1 O13 W7 143(3) . . . . ?
O2 W1 O14 W8 -135(3) . . . . ?
O3 W2 O15 W8 124(3) . . . . ?
O3 W2 O17 W6 -129(2) . . . . ?
O4 W1 O13 W7 46(3) . . . . ?
O4 W1 O14 W8 64(4) . . . . ?
O4 W3 O12 W7 -68.6(15) . . . . ?
O5 W2 O15 W8 -76(4) . . . . ?
O5 W2 O17 W6 -34(2) . . . . ?
O5 W4 O7 W3 -118(3) . . . . ?
O5 W4 O9 W5 31(6) . . . . ?
O6 W3 O4 W1 158.3(17) . . . . ?
O6 W3 O12 W7 -157.0(16) . . . . ?
O7 W3 O4 W1 -90.9(18) . . . . ?
O7 W3 O12 W7 13(4) . . . . ?
O7 W4 O5 W2 86.9(18) . . . . ?
O7 W4 O9 W5 -57.1(19) . . . . ?
O8 W4 O5 W2 -173.6(17) . . . . ?
O8 W4 O7 W3 142(3) . . . . ?
O8 W4 O9 W5 -156.0(19) . . . . ?
O9 W4 O5 W2 -1(6) . . . . ?
O9 W4 O7 W3 50(3) . . . . ?
O9 W5 O10 W3 -54(3) . . . . ?
O10 W3 O4 W1 -10(5) . . . . ?
O10 W3 O12 W7 94.4(16) . . . . ?
O11 W4 O5 W2 -77.4(17) . . . . ?
O11 W4 O7 W3 -37(7) . . . . ?
O11 W4 O9 W5 107.1(18) . . . . ?
O11 W6 O23 W9 -105(4) . . . . ?
O11 W6 O27 W11 49(5) . . . . ?
O12 W3 O4 W1 70.9(16) . . . . ?
O12 W7 O29 W12 -59(5) . . . . ?
O13 W1 O14 W8 129(3) . . . . ?
O13 W7 O29 W12 -127(4) . . . . ?
O14 W1 O13 W7 -109(3) . . . . ?
O14 W8 O30 W11 -22(5) . . . . ?
O14 W8 O31 W12 109(2) . . . . ?
O15 W2 O17 W6 123(3) . . . . ?
O15 W8 O30 W11 -94(4) . . . . ?
O15 W8 O31 W12 41(3) . . . . ?
O16 W7 O29 W12 129(4) . . . . ?
O17 W2 O15 W8 -130(3) . . . . ?
O17 W6 O23 W9 -2(6) . . . . ?
O17 W6 O27 W11 114(3) . . . . ?
O18 W3 O4 W1 -0.7(13) . . . . ?
O18 W3 O12 W7 4.8(12) . . . . ?
O18 W7 O29 W12 -63(4) . . . . ?
O18 P13 O19 W4 -49(2) . . . . ?
O18 P13 O19 W6 -179.8(12) . . . . ?
O18 P13 O24 W5 53.2(18) . . . . ?
O18 P13 O24 W9 -178.4(12) . . . . ?
O18 P13 O24 W10 -67.0(15) . . . . ?
O18 P13 O28 W11 179.0(12) . . . . ?
O19 W4 O5 W2 -4.4(14) . . . . ?
O19 W4 O7 W3 -44(3) . . . . ?
O19 W4 O9 W5 34.5(18) . . . . ?
O19 W6 O23 W9 -33(4) . . . . ?
O19 W6 O27 W11 55(3) . . . . ?
O19 P13 O18 W3 50.3(19) . . . . ?
O19 P13 O18 W7 -179.2(12) . . . . ?
O19 P13 O24 W5 -60.5(16) . . . . ?
O19 P13 O24 W9 67.8(15) . . . . ?
O19 P13 O24 W10 179.3(9) . . . . ?
O19 P13 O28 W11 -55(2) . . . . ?
O20 W5 O10 W3 -159(3) . . . . ?
O21 W5 O10 W3 34(6) . . . . ?
O21 W9 O36 W11 -53(4) . . . . ?
O21 W9 O37 W10 -26(2) . . . . ?
O22 W5 O10 W3 114(3) . . . . ?
O22 W10 O35 W12 72(4) . . . . ?
O22 W10 O37 W9 26(2) . . . . ?
O23 W6 O27 W11 -40(3) . . . . ?
O23 W9 O36 W11 39(3) . . . . ?
O23 W9 O37 W10 78(4) . . . . ?
O24 W5 O10 W3 41(3) . . . . ?
O24 W9 O36 W11 -55(3) . . . . ?
O24 W9 O37 W10 36(2) . . . . ?
O24 W10 O35 W12 66(3) . . . . ?
O24 W10 O37 W9 -35(2) . . . . ?
O24 P13 O18 W3 -58.6(18) . . . . ?
O24 P13 O18 W7 71.9(17) . . . . ?
O24 P13 O19 W4 61.9(17) . . . . ?
O24 P13 O19 W6 -69.1(16) . . . . ?
O24 P13 O28 W11 59.2(19) . . . . ?
O25 W6 O23 W9 160(4) . . . . ?
O25 W6 O27 W11 -134(3) . . . . ?
O26 W7 O29 W12 38(4) . . . . ?
O26 W10 O35 W12 -37(3) . . . . ?
O26 W10 O37 W9 -90(3) . . . . ?
O27 W6 O23 W9 55(4) . . . . ?
O27 W11 O30 W8 96(4) . . . . ?
O27 W11 O34 W12 -15(5) . . . . ?
O28 W11 O30 W8 11(3) . . . . ?
O28 W11 O34 W12 -7(3) . . . . ?
O28 P13 O18 W3 178.2(13) . . . . ?
O28 P13 O18 W7 -51.3(19) . . . . ?
O28 P13 O19 W4 -178.7(14) . . . . ?
O28 P13 O19 W6 50(2) . . . . ?
O28 P13 O24 W5 179.3(13) . . . . ?
O28 P13 O24 W9 -52.3(18) . . . . ?
O28 P13 O24 W10 59.1(16) . . . . ?
O30 W8 O31 W12 -37(3) . . . . ?
O30 W11 O34 W12 57(3) . . . . ?
O31 W8 O30 W11 48(4) . . . . ?
O32 W8 O30 W11 147(3) . . . . ?
O32 W8 O31 W12 -140(2) . . . . ?
O34 W11 O30 W8 -53(4) . . . . ?
O35 W10 O37 W9 -135(3) . . . . ?
O36 W9 O37 W10 136(3) . . . . ?
O36 W11 O30 W8 23(5) . . . . ?
O36 W11 O34 W12 -90(3) . . . . ?
O37 W9 O36 W11 -112(3) . . . . ?
O37 W10 O35 W12 122(3) . . . . ?
O38 W10 O35 W12 -133(3) . . . . ?
O38 W10 O37 W9 118(3) . . . . ?
O39 W9 O36 W11 145(3) . . . . ?
O39 W9 O37 W10 -120(2) . . . . ?
O40 W11 O30 W8 -146(3) . . . . ?
O40 W11 O34 W12 154(3) . . . . ?
Cu1 N2 C6 C7 174.8(16) . . . . ?
Cu1 N2 C6 C5 -11(2) . . . . ?
Cu1 N2 C10 C9 -174.1(19) . . . . ?
Cu1 N1 C1 C2 -174(2) . . . . ?
Cu2 N3 C11 C12 179.9(19) . . . . ?
Cu2 N3 C15 C14 -179.9(18) . . . . ?
Cu2 N3 C15 C16 -2(2) . . . . ?
Cu2 N4 C16 C15 9(2) . . . . ?
Cu2 N4 C16 C17 -173.5(16) . . . . ?
Cu3 N5 C21 C22 179.0(19) . . . . ?
Cu3 N5 C25 C24 -179.0(19) . . . . ?
Cu3 N5 C25 C26 0(2) . . . . ?
Cu3 N6 C26 C25 1(2) . . . . ?
Cu3 N6 C26 C27 -179(2) . . . . ?
Cu3 N6 C30 C29 178(2) . . . . ?
Cu4 N7 C31 C32 -179.6(19) . . . . ?
Cu5 N9 C41 C42 168(2) . . . . ?
Cu5 N9 C45 C44 -168.9(19) . . . . ?
Cu5 N9 C45 C46 16(2) . . . . ?
Cu5 N10 C46 C45 -11(2) . . . . ?
Cu5 N10 C46 C47 168.9(18) . . . . ?
Cl25 Cu4 O48 P23 -86(2) . . . . ?
O41 Cu5 O43 P26 76(2) . . . . ?
O42 Cu5 O43 P26 -11(3) . . . . ?
O43 P26 O44 Cu2 -169(2) . . . . ?
O43 P26 O45 Cu1 153.0(19) . . . . ?
O43 P26 O46 Cu3 -109(2) . . . . ?
O43 P26 O46 Cu4 114.3(15) . . . . ?
O44 P26 O43 Cu5 44(3) . . . . ?
O44 P26 O45 Cu1 34(3) . . . . ?
O44 P26 O46 Cu3 0(3) . . . . ?
O44 P26 O46 Cu4 -136.9(16) . . . . ?
O45 P26 O43 Cu5 -82(3) . . . . ?
O45 P26 O44 Cu2 -44(3) . . . . ?
O45 P26 O46 Cu3 128(2) . . . . ?
O45 P26 O46 Cu4 -9(2) . . . . ?
O46 Cu4 O48 P23 0(3) . . . . ?
O46 P26 O43 Cu5 156(2) . . . . ?
O46 P26 O44 Cu2 82(2) . . . . ?
O46 P26 O45 Cu1 -90(2) . . . . ?
O47 P23 O48 Cu4 48(3) . . . . ?
O47 P23 O49 Cu1 -131(2) . . . . ?
O47 P23 O49 Cu2 11(2) . . . . ?
O48 P23 O47 Cu3 -33(3) . . . . ?
O48 P23 O49 Cu1 -10(3) . . . . ?
O48 P23 O49 Cu2 132.4(19) . . . . ?
O49 P23 O47 Cu3 90(2) . . . . ?
O49 P23 O48 Cu4 -71(3) . . . . ?
O50 P23 O47 Cu3 -156.5(19) . . . . ?
O50 P23 O48 Cu4 165(2) . . . . ?
O50 P23 O49 Cu1 117(2) . . . . ?
O50 P23 O49 Cu2 -100(2) . . . . ?
N2 C6 C7 C8 0.0 . . . . ?
N2 C6 C5 N1 13(3) . . . . ?
N2 C6 C5 C4 -170.3(17) . . . . ?
C6 N2 C10 C9 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C5 N1 Cu1 -8(2) . . . . ?
C6 C5 N1 C1 177(3) . . . . ?
C6 C5 C4 C3 -177(3) . . . . ?
C7 C6 C5 N1 -173.4(19) . . . . ?
C7 C6 C5 C4 4(3) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 N2 0.0 . . . . ?
C10 N2 C6 C7 0.0 . . . . ?
C10 N2 C6 C5 175(2) . . . . ?
N3 C11 C12 C13 0.0 . . . . ?
N3 C15 C16 C17 177.4(16) . . . . ?
N3 C15 C16 N4 -5(3) . . . . ?
C11 N3 C15 C14 0.0 . . . . ?
C11 N3 C15 C16 178(2) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 N3 0.0 . . . . ?
C13 C14 C15 C16 -178(3) . . . . ?
C14 C15 C16 C17 -4(3) . . . . ?
C14 C15 C16 N4 173.5(16) . . . . ?
C15 N3 C11 C12 0.0 . . . . ?
N5 C21 C22 C23 0.0 . . . . ?
N5 C25 C26 N6 -1(3) . . . . ?
N5 C25 C26 C27 178.6(18) . . . . ?
C21 N5 C25 C24 0.0 . . . . ?
C21 N5 C25 C26 179(3) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 N5 0.0 . . . . ?
C23 C24 C25 C26 -179(3) . . . . ?
C24 C25 C26 N6 178.5(18) . . . . ?
C24 C25 C26 C27 -2(4) . . . . ?
C25 N5 C21 C22 0.0 . . . . ?
C25 C26 C27 C28 -179(3) . . . . ?
N6 C26 C27 C28 0.0 . . . . ?
C26 N6 C30 C29 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 N6 0.0 . . . . ?
C30 N6 C26 C25 179(3) . . . . ?
C30 N6 C26 C27 0.0 . . . . ?
N9 C41 C42 C43 0.0 . . . . ?
N9 C45 C46 N10 -2(3) . . . . ?
N9 C45 C46 C47 177(2) . . . . ?
C41 N9 C45 C44 0.0 . . . . ?
C41 N9 C45 C46 -176(2) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 N9 0.0 . . . . ?
C43 C44 C45 C46 175(2) . . . . ?
C44 C45 C46 N10 -178(2) . . . . ?
C44 C45 C46 C47 2(3) . . . . ?
C45 N9 C41 C42 0.0 . . . . ?
C45 C46 C47 C48 -180(2) . . . . ?
C5 C6 C7 C8 -174(3) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
N1 C5 C4 C3 0.0 . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C4 C5 N1 Cu1 175(2) . . . . ?
C4 C5 N1 C1 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C17 C16 C15 178(3) . . . . ?
C18 C17 C16 N4 0.0 . . . . ?
C18 C19 C20 N4 0.0 . . . . ?
C19 C20 N4 Cu2 172.6(18) . . . . ?
C19 C20 N4 C16 0.0 . . . . ?
C20 N4 C16 C15 -178(2) . . . . ?
C20 N4 C16 C17 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C35 N7 C31 C32 0.0 . . . . ?
C35 C36 C37 C38 -175(3) . . . . ?
C35 C36 N8 Cu4 -13(2) . . . . ?
C35 C36 N8 C40 176(3) . . . . ?
N7 Cu4 O48 P23 118(6) . . . . ?
N7 C35 C34 C33 0.0 . . . . ?
N7 C35 C36 C37 -177.6(17) . . . . ?
N7 C35 C36 N8 7(3) . . . . ?
N7 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C34 C35 N7 Cu4 179.6(17) . . . . ?
C34 C35 N7 C31 0.0 . . . . ?
C34 C35 C36 C37 5(3) . . . . ?
C34 C35 C36 N8 -170.6(16) . . . . ?
C36 C35 N7 Cu4 2(2) . . . . ?
C36 C35 N7 C31 -178(3) . . . . ?
C36 C35 C34 C33 177(3) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C36 N8 Cu4 171.0(19) . . . . ?
C37 C36 N8 C40 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 N8 0.0 . . . . ?
C39 C40 N8 Cu4 -170(2) . . . . ?
C39 C40 N8 C36 0.0 . . . . ?
N8 Cu4 O48 P23 126(3) . . . . ?
N8 C36 C37 C38 0.0 . . . . ?
C49 C50 N10 Cu5 -168(2) . . . . ?
C49 C50 N10 C46 0.0 . . . . ?
C50 C49 C48 C47 0.0 . . . . ?
C50 N10 C46 C45 180(2) . . . . ?
C50 N10 C46 C47 0.0 . . . . ?
N10 Cu5 O43 P26 168(2) . . . . ?
N10 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C48 C49 C50 N10 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.49(2)
2 0.51(2)

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2306264'
loop_
_audit_author_name
_audit_author_address
'xiaobing cui'
;jilin university
China
;
_audit_update_record             
;
2023-11-23 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT213_2                   
; 
PROBLEM:  Atom O21             has ADP max/min Ratio .....        5.8 prolat   
RESPONSE:   there is severe disorder in the structure.
;

_vrf_PLAT214_2                   
; 
PROBLEM:  Atom C16       (Anion/Solvent) ADP max/min Ratio        9.9 oblate   
RESPONSE:   there is severe disorder in the structure.
;

_vrf_PLAT972_2                   
; 
PROBLEM:  Check Calcd Resid. Dens.  0.65Ang From W4             -4.25 eA-3    
RESPONSE: The maximum and minimum residual electron density peaks 
were located very close from the W4 atoms
;

_vrf_PLAT973_2                   
; 
PROBLEM: Check Calcd Positive Resid. Density on        W1       4.92 eA-3   
RESPONSE: The maximum and minimum residual electron density peaks 
were located very close from the W1 atoms
;

# end Validation Reply Form


_audit_creation_date             2023-11-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(O40 P W12), 1.5(C54 H32 Cu3 N10 O11), 16.25(O)'
_chemical_formula_sum            'C81 H104.50 Cu4.50 N15 O112.75 P2 W24'
_chemical_formula_weight         7852.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   35.2928(4)
_cell_length_b                   35.2928(4)
_cell_length_c                   22.6516(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     24434.4(9)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    6508
_cell_measurement_temperature    260.0
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.569
_exptl_absorpt_correction_T_max  0.016
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue-black
_exptl_crystal_density_diffrn    3.202
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             21204
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_unetI/netI     0.1164
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24355
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.367
_diffrn_reflns_theta_min         2.308
_diffrn_ambient_temperature      260.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5913
_reflns_number_total             9895
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         3.631
_refine_diff_density_min         -4.028
_refine_diff_density_rms         0.439
_refine_ls_extinction_coef       0.000023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         9895
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.1511
_refine_ls_R_factor_gt           0.0891
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1074P)²+5057.4058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2216
_refine_ls_wR_factor_ref         0.2724
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C111-C51
 1.4 with sigma of 0.02
 O2-P1
 1.65 with sigma of 0.02
 C13-C10 = C111-C112
 2.48 with sigma of 0.04
3. Rigid bond restraints
 C20, N19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O23) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O9W) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O8W) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C26) \\sim Ueq, Uanis(N61) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C112)
\\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(N54) \\sim Ueq,
Uanis(C111) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C58)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O19) \\sim Ueq, Uanis(O36) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(P10) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O10W) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1W) \\sim Ueq, Uanis(O7W) \\sim Ueq, Uanis(O4W) \\sim Ueq, Uanis(O20)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Fixed Sof: Cu1(0.5) O19(0.5) O27(0.5) N54(0.5) C59(0.5) C58(0.5) C36(0.5)
 C49(0.5) C111(0.5) N61(0.5) C51(0.5) C112(0.5) C113(0.5) C114(0.5) C26(0.5)
 O20(0.5) O23(0.5) O2(0.166667) O34(0.5) O36(0.5) O1W(0.5) O3W(0.5)
 O6W(0.083333) O7W(0.5) O8W(0.5) O9W(0.5) O10W(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C8(H8), C31(H31), C10(H10), C29(H29), C22(H22), C28(H28), C12(H12),
 C18(H18), C15(H15), C23(H23), C25(H25), C20(H20), C21(H21), C16(H16), C7(H7)
6.b Fitted hexagon refined as free rotating group:
 N4(C11,C8,C31,C10,C6), N8(C13,C29,C22,C28,C12), N54(C59,C58,C36,C49,C111),
 N61(C51,C112,C113,C114,C26), C18(C14,C15,C23,N24,C25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.24244(4) 0.05947(4) 0.18893(6) 0.0467(4) Uani 1 1 d . . . . .
W2 W 0.25881(4) 0.11142(4) 0.05011(6) 0.0525(4) Uani 1 1 d . . . . .
W3 W 0.35150(5) 0.07721(4) 0.18453(6) 0.0524(4) Uani 1 1 d . . . . .
W4 W 0.22586(5) 0.14983(5) 0.17255(6) 0.0559(4) Uani 1 1 d . . . . .
W5 W 0.34999(5) 0.21796(5) 0.02776(6) 0.0557(4) Uani 1 1 d . . . . .
W6 W 0.36735(5) 0.12743(5) 0.04520(7) 0.0621(5) Uani 1 1 d . . . . .
P10 P 0.333333 0.166667 0.166667 0.0225(18) Uani 1 2 d S U P . .
Cu2 Cu 0.57668(13) -0.04268(13) 0.11668(16) 0.0487(9) Uani 1 1 d . . . . .
Cu1 Cu 0.5160(3) -0.0016(3) 0.1323(4) 0.061(2) Uani 0.5 1 d . . P . .
W7 W 0.02898(5) 0.11212(4) 0.50068(7) 0.0537(4) Uani 1 1 d . . . . .
W8 W 0.04548(5) 0.06457(5) 0.37191(9) 0.0751(5) Uani 1 1 d . . . . .
O30 O 0.2270(8) 0.1317(8) 0.0945(8) 0.058(6) Uani 1 1 d . . . . .
O3 O 0.2901(9) 0.0493(9) 0.1782(10) 0.074(8) Uani 1 1 d . . . . .
O4 O 0.3578(8) 0.2416(8) -0.0380(8) 0.059(6) Uani 1 1 d . . . . .
O5 O 0.2155(8) 0.0943(8) 0.1977(9) 0.057(6) Uani 1 1 d . . . . .
O6 O 0.2422(9) 0.0655(7) 0.1061(9) 0.063(7) Uani 1 1 d . . . . .
O7 O 0.3812(8) 0.1082(8) -0.0129(9) 0.059(6) Uani 1 1 d . . . . .
O11 O 0.2247(11) 0.0860(9) -0.0056(10) 0.089(9) Uani 1 1 d . . . . .
O14 O 0.4209(9) 0.1614(8) 0.0841(10) 0.084(9) Uani 1 1 d . . . . .
O16 O 0.3439(9) 0.0895(11) 0.2652(9) 0.082(9) Uani 1 1 d . . . . .
O19 O 0.3514(10) 0.2113(10) 0.1400(13) 0.024(7) Uani 0.5 1 d . U P . .
O21 O 0.3726(9) 0.1789(9) 0.0170(19) 0.121(14) Uani 1 1 d . . . . .
O22 O 0.2639(9) 0.0764(12) 0.2687(11) 0.090(10) Uani 1 1 d . . . . .
O24 O 0.3623(9) 0.0354(8) 0.1958(14) 0.084(8) Uani 1 1 d . . . . .
O27 O 0.3785(11) 0.1960(11) 0.1791(12) 0.028(7) Uani 0.5 1 d . . P . .
O29 O 0.2019(10) 0.0088(9) 0.1995(14) 0.098(10) Uani 1 1 d . . . . .
O31 O 0.2936(9) 0.1684(8) 0.025(2) 0.131(16) Uani 1 1 d . . . . .
O32 O 0.3517(10) 0.0822(8) 0.1023(10) 0.094(11) Uani 1 1 d . . . . .
O43 O 0.4085(12) 0.1239(9) 0.1889(10) 0.109(13) Uani 1 1 d . . . . .
O1 O 0.3079(12) 0.1030(9) 0.0324(19) 0.126(14) Uani 1 1 d . . . . .
O41 O 0.1722(12) 0.1406(12) 0.1770(15) 0.117(13) Uani 1 1 d . . . . .
N4 N 0.5435(6) -0.0848(6) 0.0527(7) 0.049(6) Uani 1 1 d G . . . .
C11 C 0.5123(7) -0.1287(6) 0.0595(7) 0.061(9) Uani 1 1 d G . . . .
H11 H 0.504773 -0.140865 0.097097 0.073 Uiso 1 1 calc R U . . .
C8 C 0.4923(7) -0.1545(5) 0.0102(10) 0.065(10) Uani 1 1 d G . . . .
H8 H 0.471422 -0.183887 0.014757 0.078 Uiso 1 1 calc R U . . .
C31 C 0.5035(7) -0.1364(7) -0.0460(8) 0.090(15) Uani 1 1 d G . . . .
H31 H 0.490173 -0.153619 -0.078999 0.108 Uiso 1 1 calc R U . . .
C10 C 0.5348(7) -0.0925(7) -0.0528(6) 0.054(8) Uani 1 1 d DG . . . .
H10 H 0.542276 -0.080329 -0.090416 0.064 Uiso 1 1 calc R U . . .
C6 C 0.5547(6) -0.0667(5) -0.0035(8) 0.048(7) Uani 1 1 d G . . . .
O8 O 0.0427(9) 0.1638(8) 0.4995(15) 0.096(11) Uani 1 1 d . . . . .
O10 O 0.0346(9) 0.1020(10) 0.4205(10) 0.081(9) Uani 1 1 d . . . . .
N8 N 0.6038(6) -0.0030(5) 0.0486(6) 0.051(7) Uani 1 1 d G . . . .
C13 C 0.5888(6) -0.0228(5) -0.0061(7) 0.054(8) Uani 1 1 d DG . . . .
C29 C 0.6070(7) 0.0008(8) -0.0576(6) 0.077(12) Uani 1 1 d G . . . .
H29 H 0.596926 -0.012487 -0.094138 0.092 Uiso 1 1 calc R U . . .
C22 C 0.6403(7) 0.0442(8) -0.0544(8) 0.074(12) Uani 1 1 d G . . . .
H22 H 0.652442 0.059973 -0.088892 0.088 Uiso 1 1 calc R U . . .
C28 C 0.6553(6) 0.0640(5) 0.0002(11) 0.072(11) Uani 1 1 d G . . . .
H28 H 0.677571 0.093056 0.002312 0.087 Uiso 1 1 calc R U . . .
C12 C 0.6371(6) 0.0404(6) 0.0517(8) 0.065(10) Uani 1 1 d G . . . .
H12 H 0.647183 0.053679 0.088272 0.079 Uiso 1 1 calc R U . . .
O9 O 0.0154(7) 0.0972(8) 0.5794(11) 0.077(8) Uani 1 1 d . . . . .
O15 O 0.0689(10) 0.0970(10) 0.3097(13) 0.098(10) Uani 1 1 d . . . . .
O26 O 0.0822(9) 0.1136(10) 0.5111(12) 0.086(9) Uani 1 1 d . . . . .
N54 N 0.4832(14) -0.0342(13) 0.0601(15) 0.057(12) Uani 0.5 1 d G U P . .
C59 C 0.4498(15) -0.0776(12) 0.058(2) 0.13(5) Uani 0.5 1 d G . P . .
C58 C 0.4286(16) -0.0956(10) 0.005(3) 0.073(16) Uani 0.5 1 d G U P . .
C36 C 0.4409(18) -0.0702(16) -0.046(2) 0.13(2) Uani 0.5 1 d G U P . .
C49 C 0.4743(19) -0.0268(15) -0.0439(15) 0.077(17) Uani 0.5 1 d G U P . .
C111 C 0.4954(15) -0.0088(9) 0.0092(18) 0.066(15) Uani 0.5 1 d DG U P . .
N61 N 0.5397(13) 0.0461(11) 0.0754(13) 0.046(11) Uani 0.5 1 d G U P . .
C51 C 0.5257(14) 0.0355(9) 0.0173(15) 0.059(14) Uani 0.5 1 d DG U P . .
C112 C 0.5419(18) 0.0679(13) -0.0258(14) 0.073(17) Uani 0.5 1 d DG U P . .
C113 C 0.5720(19) 0.1108(11) -0.011(2) 0.094(19) Uani 0.5 1 d G U P . .
C114 C 0.5860(18) 0.1214(9) 0.047(2) 0.101(19) Uani 0.5 1 d G U P . .
C26 C 0.5698(15) 0.0891(13) 0.0904(16) 0.076(16) Uani 0.5 1 d G U P . .
O18 O 0.5397(9) -0.0833(8) 0.1778(9) 0.062(6) Uani 1 1 d . . . . .
O28 O 0.6091(8) 0.0021(8) 0.1757(9) 0.063(6) Uani 1 1 d . . . . .
O25 O 0.5703(11) 0.0340(9) 0.1811(14) 0.104(11) Uani 1 1 d . . . . .
C9 C 0.5054(12) -0.0843(10) 0.1932(14) 0.060(10) Uani 1 1 d . . . . .
O17 O 0.4917(9) -0.0618(11) 0.1733(12) 0.093(10) Uani 1 1 d . . . . .
C17 C 0.6008(13) 0.0283(13) 0.1954(15) 0.066(11) Uani 1 1 d . . . . .
C18 C 0.6547(8) 0.0437(7) 0.2750(9) 0.066(11) Uani 1 1 d G . . . .
H18 H 0.658909 0.021827 0.258954 0.079 Uiso 1 1 calc R U . . .
C14 C 0.6256(7) 0.0542(7) 0.2486(8) 0.055(9) Uani 1 1 d G . . . .
C15 C 0.6193(8) 0.0869(9) 0.2726(11) 0.097(15) Uani 1 1 d G . . . .
H15 H 0.599785 0.093928 0.254991 0.116 Uiso 1 1 calc R U . . .
C23 C 0.6422(9) 0.1091(8) 0.3229(11) 0.112(19) Uani 1 1 d G . . . .
H23 H 0.637959 0.131014 0.338958 0.135 Uiso 1 1 calc R U . . .
N24 N 0.6713(7) 0.0986(7) 0.3493(8) 0.062(8) Uani 1 1 d G . . . .
C25 C 0.6776(7) 0.0659(8) 0.3253(9) 0.094(15) Uani 1 1 d G . . . .
H25 H 0.697083 0.058913 0.342922 0.112 Uiso 1 1 calc R U . . .
C20 C 0.4249(11) -0.1422(12) 0.3170(19) 0.073(11) Uani 1 1 d . U . . .
H20 H 0.401402 -0.141364 0.334156 0.088 Uiso 1 1 calc R U . . .
N19 N 0.4356(11) -0.1698(9) 0.3378(12) 0.067(8) Uani 1 1 d . U . . .
C21 C 0.4703(17) -0.1717(13) 0.310(2) 0.096(15) Uani 1 1 d . . . . .
H21 H 0.479648 -0.190561 0.323901 0.115 Uiso 1 1 calc R U . . .
C16 C 0.4888(13) -0.1459(15) 0.2656(16) 0.076(12) Uani 1 1 d . . . . .
H16 H 0.510289 -0.148812 0.245773 0.092 Uiso 1 1 calc R U . . .
C5 C 0.4798(13) -0.1154(12) 0.2452(16) 0.066(10) Uani 1 1 d . . . . .
C7 C 0.4468(10) -0.1136(13) 0.2702(14) 0.063(10) Uani 1 1 d . . . . .
H7 H 0.438460 -0.093912 0.257005 0.075 Uiso 1 1 calc R U . . .
O12 O 0.6241(7) -0.0688(8) 0.1232(9) 0.058(6) Uani 1 1 d . . . . .
O20 O 0.469(2) 0.011(2) 0.175(3) 0.111(19) Uani 0.5 1 d . U P . .
P1 P 0.000000 0.000000 0.500000 0.025(3) Uani 1 6 d DS T P . .
O13 O -0.0142(11) 0.0336(10) 0.348(2) 0.156(19) Uani 1 1 d . . . . .
O23 O 0.0311(16) 0.0437(16) 0.482(2) 0.063(11) Uani 0.5 1 d . U P . .
O2 O 0.000000 0.000000 0.5727(9) 0.07(2) Uani 0.5 3 d DS T P . .
O34 O 0.3405(13) 0.1756(10) 0.2379(14) 0.036(9) Uani 0.5 1 d . . P . .
O36 O 0.3020(12) 0.1837(13) 0.1800(16) 0.041(8) Uani 0.5 1 d . U P . .
O1W O 0.742(4) 0.223(4) 0.467(5) 0.18(3) Uani 0.5 1 d . U P . .
O2W O 0.7137(12) 0.1345(14) 0.4519(15) 0.149(17) Uani 1 1 d . . . . .
O3W O 0.596(2) 0.0767(17) -0.157(2) 0.10(2) Uani 0.5 1 d . . P . .
O4W O 0.3998(19) -0.2219(19) 0.434(2) 0.191(19) Uani 1 1 d . U . . .
O5W O 0.333333 -0.333333 0.467(4) 0.27(6) Uani 1 3 d S T P . .
O6W O 0.333333 -0.333333 0.588(16) 0.19(14) Uiso 0.25 3 d S . P . .
O7W O 0.107(3) -0.051(3) 0.223(4) 0.16(3) Uani 0.5 1 d . U P . .
O8W O 0.130(6) 0.025(6) 0.076(7) 0.30(4) Uani 0.5 1 d . U P . .
O9W O 0.127(6) 0.098(6) 0.051(8) 0.33(4) Uani 0.5 1 d . U P . .
O10W O 0.029(4) -0.075(4) 0.193(5) 0.22(3) Uani 0.5 1 d . U P . .


_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 O3 1.90(2) . ?
W1 O5 1.90(2) . ?
W1 O6 1.89(2) . ?
W1 O19 2.41(3) 13 ?
W1 O22 1.93(3) . ?
W1 O27 2.52(3) 13 ?
W1 O29 1.66(3) . ?
W2 O30 1.90(2) . ?
W2 O6 1.91(2) . ?
W2 O11 1.66(3) . ?
W2 O31 1.85(3) . ?
W2 O1 1.94(3) . ?
W2 O34 2.34(4) 13 ?
W3 O3 1.88(3) . ?
W3 O16 1.93(2) . ?
W3 O19 2.49(3) 13 ?
W3 O24 1.72(2) . ?
W3 O32 1.87(2) . ?
W3 O43 1.86(3) . ?
W3 O36 2.46(4) 13 ?
W4 O30 1.89(2) . ?
W4 O5 1.89(2) . ?
W4 O14 1.89(2) 13 ?
W4 O27 2.48(3) 13 ?
W4 O43 1.93(3) 13 ?
W4 O41 1.76(3) . ?
W4 O36 2.34(4) . ?
W5 O4 1.661(19) . ?
W5 O16 1.86(2) 13 ?
W5 O21 1.92(2) . ?
W5 O22 1.87(3) 13 ?
W5 O31 1.88(3) . ?
W5 O34 2.40(3) 13 ?
W6 O7 1.664(19) . ?
W6 O14 1.88(3) . ?
W6 O21 1.85(3) . ?
W6 O32 1.91(2) . ?
W6 O1 1.85(4) . ?
W6 O34 2.47(3) 13 ?
P10 O19 1.50(3) 13 ?
P10 O19 1.50(3) . ?
P10 O27 1.43(3) 13 ?
P10 O27 1.43(4) . ?
P10 O34 1.64(3) . ?
P10 O34 1.64(3) 13 ?
P10 O36 1.53(4) . ?
P10 O36 1.53(4) 13 ?
Cu2 N4 1.986(13) . ?
Cu2 N8 1.979(14) . ?
Cu2 O18 1.95(2) . ?
Cu2 O28 1.95(2) . ?
Cu2 O12 2.29(2) . ?
Cu1 N54 2.00(3) . ?
Cu1 C49 2.19(7) 10_655 ?
Cu1 N61 1.95(3) . ?
Cu1 O25 2.02(3) . ?
Cu1 O17 2.07(3) . ?
Cu1 O20 2.15(7) . ?
W7 O8 1.64(2) . ?
W7 O10 1.88(2) . ?
W7 O9 1.85(3) . ?
W7 O26 1.86(3) 12_556 ?
W7 O26 1.87(3) . ?
W7 O23 2.49(5) . ?
W7 O23 2.51(5) 12_556 ?
W8 O10 1.90(3) . ?
W8 O9 1.95(3) 11_556 ?
W8 O15 1.74(3) . ?
W8 O13 1.90(3) . ?
W8 O13 1.90(4) 3 ?
W8 O2 2.384(11) 10_556 ?
O19 O27 1.58(4) . ?
O19 O36 1.76(5) . ?
O27 O34 1.77(4) . ?
O27 O36 1.57(5) 13 ?
N4 C11 1.3900 . ?
N4 C6 1.3900 . ?
C11 H11 0.9300 . ?
C11 C8 1.3900 . ?
C8 H8 0.9300 . ?
C8 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C6 1.3900 . ?
C6 C13 1.409(19) . ?
N8 C13 1.3900 . ?
N8 C12 1.3900 . ?
C13 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C28 1.3900 . ?
C28 H28 0.9300 . ?
C28 C12 1.3900 . ?
C12 H12 0.9300 . ?
N54 C59 1.3900 . ?
N54 C49 1.95(8) 10_655 ?
N54 C111 1.3900 . ?
N54 C51 1.78(8) 10_655 ?
N54 C112 1.32(6) 10_655 ?
C59 C58 1.3900 . ?
C59 C112 0.80(10) 10_655 ?
C59 C113 1.49(9) 10_655 ?
C58 C36 1.3900 . ?
C58 C51 1.98(7) 10_655 ?
C58 C112 1.12(7) 10_655 ?
C58 C113 0.54(14) 10_655 ?
C58 C114 1.42(10) 10_655 ?
C36 C49 1.3900 . ?
C36 N61 1.03(7) 10_655 ?
C36 C51 1.37(5) 10_655 ?
C36 C112 1.73(10) 10_655 ?
C36 C113 1.81(12) 10_655 ?
C36 C114 1.57(9) 10_655 ?
C36 C26 1.16(8) 10_655 ?
C49 C111 1.41(9) 10_655 ?
C49 C111 1.3900 . ?
C49 N61 0.94(6) 10_655 ?
C49 C51 0.68(9) 10_655 ?
C49 C112 2.02(9) 10_655 ?
C111 C111 0.68(6) 10_655 ?
C111 C51 1.397(19) . ?
C111 C51 1.05(5) 10_655 ?
C111 C112 1.86(5) 10_655 ?
N61 C51 1.3900 . ?
N61 C26 1.3900 . ?
C51 C112 1.3900 . ?
C112 C113 1.3900 . ?
C113 C114 1.3900 . ?
C114 C26 1.3900 . ?
O18 C9 1.24(5) . ?
O28 C17 1.18(5) . ?
O25 C17 1.24(5) . ?
C9 O17 1.21(5) . ?
C9 C5 1.55(5) . ?
C17 C14 1.50(4) . ?
C18 H18 0.9300 . ?
C18 C14 1.3900 . ?
C18 C25 1.3900 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 N24 1.3900 . ?
N24 C25 1.3900 . ?
C25 H25 0.9300 . ?
C20 H20 0.9300 . ?
C20 N19 1.29(5) . ?
C20 C7 1.40(5) . ?
N19 C21 1.40(6) . ?
C21 H21 0.9300 . ?
C21 C16 1.30(5) . ?
C16 H16 0.9300 . ?
C16 C5 1.35(5) . ?
C5 C7 1.32(5) . ?
C7 H7 0.9300 . ?
P1 O23 1.44(5) 11_556 ?
P1 O23 1.44(5) 10_556 ?
P1 O23 1.44(5) 3 ?
P1 O23 1.44(5) 12_556 ?
P1 O23 1.44(5) 2 ?
P1 O23 1.44(5) . ?
P1 O2 1.65(2) 10_556 ?
P1 O2 1.65(2) . ?
O23 O23 1.60(6) 11_556 ?
O23 O23 1.60(6) 12_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 W1 O19 62.7(11) . 13 ?
O3 W1 O22 86.1(9) . . ?
O3 W1 O27 91.2(11) . 13 ?
O5 W1 O3 155.4(12) . . ?
O5 W1 O19 93.0(11) . 13 ?
O5 W1 O22 87.0(10) . . ?
O5 W1 O27 65.4(10) . 13 ?
O6 W1 O3 87.0(10) . . ?
O6 W1 O5 90.0(9) . . ?
O6 W1 O19 90.0(11) . 13 ?
O6 W1 O22 156.4(13) . . ?
O6 W1 O27 66.6(10) . 13 ?
O19 W1 O27 37.4(11) 13 13 ?
O22 W1 O19 66.8(11) . 13 ?
O22 W1 O27 90.9(12) . 13 ?
O29 W1 O3 100.6(13) . . ?
O29 W1 O5 103.9(12) . . ?
O29 W1 O6 102.4(14) . . ?
O29 W1 O19 158.9(14) . 13 ?
O29 W1 O22 101.1(15) . . ?
O29 W1 O27 163.7(15) . 13 ?
O30 W2 O6 88.8(9) . . ?
O30 W2 O1 155.7(14) . . ?
O30 W2 O34 95.2(10) . 13 ?
O6 W2 O1 85.8(13) . . ?
O6 W2 O34 94.3(10) . 13 ?
O11 W2 O30 101.6(12) . . ?
O11 W2 O6 102.4(12) . . ?
O11 W2 O31 105.0(17) . . ?
O11 W2 O1 102.8(16) . . ?
O11 W2 O34 156.4(13) . 13 ?
O31 W2 O30 87.1(12) . . ?
O31 W2 O6 152.5(15) . . ?
O31 W2 O1 86.9(12) . . ?
O31 W2 O34 59.1(14) . 13 ?
O1 W2 O34 61.7(14) . 13 ?
O3 W3 O16 86.4(10) . . ?
O3 W3 O19 61.1(11) . 13 ?
O3 W3 O36 95.2(12) . 13 ?
O16 W3 O19 66.9(10) . 13 ?
O16 W3 O36 90.8(12) . 13 ?
O24 W3 O3 104.7(13) . . ?
O24 W3 O16 99.7(13) . . ?
O24 W3 O19 159.9(12) . 13 ?
O24 W3 O32 103.7(14) . . ?
O24 W3 O43 98.5(15) . . ?
O24 W3 O36 157.9(13) . 13 ?
O32 W3 O3 85.5(12) . . ?
O32 W3 O16 156.5(13) . . ?
O32 W3 O19 89.9(13) . 13 ?
O32 W3 O36 68.1(12) . 13 ?
O43 W3 O3 156.8(15) . . ?
O43 W3 O16 87.8(12) . . ?
O43 W3 O19 96.0(14) . 13 ?
O43 W3 O32 91.0(11) . . ?
O43 W3 O36 62.4(14) . 13 ?
O36 W3 O19 41.7(11) 13 13 ?
O30 W4 O5 87.5(9) . . ?
O30 W4 O14 159.2(12) . 13 ?
O30 W4 O27 67.2(9) . 13 ?
O30 W4 O43 87.7(11) . 13 ?
O30 W4 O36 91.6(11) . . ?
O5 W4 O27 66.2(10) . 13 ?
O5 W4 O43 158.4(14) . 13 ?
O5 W4 O36 94.9(11) . . ?
O14 W4 O5 89.5(10) 13 . ?
O14 W4 O27 92.8(12) 13 13 ?
O14 W4 O43 87.6(10) 13 13 ?
O14 W4 O36 68.2(12) 13 . ?
O43 W4 O27 92.6(14) 13 13 ?
O43 W4 O36 64.3(15) 13 . ?
O41 W4 O30 101.2(14) . . ?
O41 W4 O5 99.1(12) . . ?
O41 W4 O14 99.6(16) . 13 ?
O41 W4 O27 160.8(15) . 13 ?
O41 W4 O43 102.5(16) . 13 ?
O41 W4 O36 161.4(16) . . ?
O36 W4 O27 37.8(12) . 13 ?
O4 W5 O16 101.1(11) . 13 ?
O4 W5 O21 102.8(14) . . ?
O4 W5 O22 100.2(12) . 13 ?
O4 W5 O31 105.5(16) . . ?
O4 W5 O34 155.7(12) . 13 ?
O16 W5 O21 156.1(14) 13 . ?
O16 W5 O22 89.3(11) 13 13 ?
O16 W5 O31 84.7(13) 13 . ?
O16 W5 O34 94.8(12) 13 13 ?
O21 W5 O34 62.2(13) . 13 ?
O22 W5 O21 88.0(14) 13 . ?
O22 W5 O31 154.3(16) 13 . ?
O22 W5 O34 98.3(13) 13 13 ?
O31 W5 O21 87.5(11) . . ?
O31 W5 O34 57.5(15) . 13 ?
O7 W6 O14 103.0(12) . . ?
O7 W6 O21 102.9(13) . . ?
O7 W6 O32 102.5(11) . . ?
O7 W6 O1 100.5(14) . . ?
O7 W6 O34 153.9(11) . 13 ?
O14 W6 O32 89.7(11) . . ?
O14 W6 O34 97.5(13) . 13 ?
O21 W6 O14 87.7(14) . . ?
O21 W6 O32 154.4(14) . . ?
O21 W6 O1 86.4(12) . . ?
O21 W6 O34 61.6(11) . 13 ?
O32 W6 O34 93.6(12) . 13 ?
O1 W6 O14 156.5(15) . . ?
O1 W6 O32 86.0(14) . . ?
O1 W6 O34 59.9(13) . 13 ?
O19 P10 O19 180.0 . 13 ?
O19 P10 O34 104.5(15) . . ?
O19 P10 O34 75.5(15) 13 . ?
O19 P10 O34 75.5(15) . 13 ?
O19 P10 O34 104.5(15) 13 13 ?
O19 P10 O36 108.7(18) . 13 ?
O19 P10 O36 71.3(18) . . ?
O19 P10 O36 71.3(18) 13 13 ?
O19 P10 O36 108.7(18) 13 . ?
O27 P10 O19 114.7(17) 13 . ?
O27 P10 O19 65.3(17) 13 13 ?
O27 P10 O19 65.3(17) . . ?
O27 P10 O19 114.7(17) . 13 ?
O27 P10 O27 179.990(12) 13 . ?
O27 P10 O34 110.0(17) 13 . ?
O27 P10 O34 110.0(17) . 13 ?
O27 P10 O34 70.0(17) 13 13 ?
O27 P10 O34 70.0(17) . . ?
O27 P10 O36 116.1(18) . . ?
O27 P10 O36 63.9(18) 13 . ?
O27 P10 O36 116.1(18) 13 13 ?
O27 P10 O36 63.9(18) . 13 ?
O34 P10 O34 180.0 . 13 ?
O36 P10 O34 78.5(18) . . ?
O36 P10 O34 101.5(18) 13 . ?
O36 P10 O34 78.6(18) 13 13 ?
O36 P10 O34 101.5(18) . 13 ?
O36 P10 O36 180(2) . 13 ?
N4 Cu2 O12 91.3(8) . . ?
N8 Cu2 N4 81.7(7) . . ?
N8 Cu2 O12 98.2(8) . . ?
O18 Cu2 N4 92.3(9) . . ?
O18 Cu2 N8 169.4(10) . . ?
O18 Cu2 O12 90.7(9) . . ?
O28 Cu2 N4 175.5(10) . . ?
O28 Cu2 N8 94.6(8) . . ?
O28 Cu2 O18 90.8(10) . . ?
O28 Cu2 O12 91.8(10) . . ?
N54 Cu1 C49 55.1(14) . 10_655 ?
N54 Cu1 O25 154.5(18) . . ?
N54 Cu1 O17 87.3(14) . . ?
N54 Cu1 O20 102(2) . . ?
N61 Cu1 N54 80.2(15) . . ?
N61 Cu1 C49 25.4(14) . 10_655 ?
N61 Cu1 O25 87.7(15) . . ?
N61 Cu1 O17 164.4(15) . . ?
N61 Cu1 O20 99(2) . . ?
O25 Cu1 C49 109.5(16) . 10_655 ?
O25 Cu1 O17 99.9(12) . . ?
O25 Cu1 O20 102(2) . . ?
O17 Cu1 C49 140.4(15) . 10_655 ?
O17 Cu1 O20 92(2) . . ?
O20 Cu1 C49 106(3) . 10_655 ?
O8 W7 O10 101.3(15) . . ?
O8 W7 O9 102.8(15) . . ?
O8 W7 O26 104.3(14) . 12_556 ?
O8 W7 O26 103.8(13) . . ?
O8 W7 O23 160.4(16) . . ?
O8 W7 O23 162.1(16) . 12_556 ?
O10 W7 O23 89.7(14) . 12_556 ?
O10 W7 O23 66.0(13) . . ?
O9 W7 O10 155.9(12) . . ?
O9 W7 O26 90.0(12) . . ?
O9 W7 O26 85.2(11) . 12_556 ?
O9 W7 O23 66.6(13) . 12_556 ?
O9 W7 O23 91.1(14) . . ?
O26 W7 O10 85.8(11) . . ?
O26 W7 O10 87.4(12) 12_556 . ?
O26 W7 O26 151.9(19) 12_556 . ?
O26 W7 O23 62.0(15) . . ?
O26 W7 O23 91.1(15) . 12_556 ?
O26 W7 O23 90.3(15) 12_556 . ?
O26 W7 O23 61.6(15) 12_556 12_556 ?
O23 W7 O23 37.4(18) . 12_556 ?
O10 W8 O9 86.5(10) . 11_556 ?
O10 W8 O2 95.0(9) . 10_556 ?
O9 W8 O2 94.5(8) 11_556 10_556 ?
O15 W8 O10 101.9(14) . . ?
O15 W8 O9 100.9(12) . 11_556 ?
O15 W8 O13 100.2(18) . . ?
O15 W8 O13 99.2(19) . 3 ?
O15 W8 O2 157.7(11) . 10_556 ?
O13 W8 O10 90.7(13) . . ?
O13 W8 O10 158.9(17) 3 . ?
O13 W8 O9 88.8(13) 3 11_556 ?
O13 W8 O9 158.8(17) . 11_556 ?
O13 W8 O13 86.4(17) 3 . ?
O13 W8 O2 64.9(14) 3 10_556 ?
O13 W8 O2 64.8(14) . 10_556 ?
W4 O30 W2 137.9(10) . . ?
W3 O3 W1 141.7(15) . . ?
W4 O5 W1 137.4(12) . . ?
W1 O6 W2 137.8(11) . . ?
W6 O14 W4 137.9(15) . 13 ?
W5 O16 W3 137.7(12) 13 . ?
W1 O19 W3 93.8(11) 13 13 ?
P10 O19 W1 130.2(17) . 13 ?
P10 O19 W3 123.4(17) . 13 ?
P10 O19 O27 55.2(16) . . ?
P10 O19 O36 55.1(16) . . ?
O27 O19 W1 75.0(17) . 13 ?
O27 O19 W3 139.6(19) . 13 ?
O27 O19 O36 97(2) . . ?
O36 O19 W1 142(2) . 13 ?
O36 O19 W3 68.3(16) . 13 ?
W6 O21 W5 142.1(18) . . ?
W5 O22 W1 137.4(15) 13 . ?
W4 O27 W1 90.0(10) 13 13 ?
P10 O27 W1 127.2(19) . 13 ?
P10 O27 W4 127.1(17) . 13 ?
P10 O27 O19 59.5(17) . . ?
P10 O27 O34 60.6(17) . . ?
P10 O27 O36 61.1(19) . 13 ?
O19 O27 W1 67.7(16) . 13 ?
O19 O27 W4 134.9(18) . 13 ?
O19 O27 O34 96(2) . . ?
O34 O27 W1 128.4(17) . 13 ?
O34 O27 W4 127.7(19) . 13 ?
O36 O27 W1 136(2) 13 13 ?
O36 O27 W4 66.0(17) 13 13 ?
O36 O27 O19 103(3) 13 . ?
O36 O27 O34 94(2) 13 . ?
W2 O31 W5 145(2) . . ?
W3 O32 W6 137.7(13) . . ?
W3 O43 W4 137(2) . 13 ?
W6 O1 W2 141.9(19) . . ?
C11 N4 Cu2 126.5(10) . . ?
C11 N4 C6 120.0 . . ?
C6 N4 Cu2 113.4(10) . . ?
N4 C11 H11 120.0 . . ?
C8 C11 N4 120.0 . . ?
C8 C11 H11 120.0 . . ?
C11 C8 H8 120.0 . . ?
C31 C8 C11 120.0 . . ?
C31 C8 H8 120.0 . . ?
C8 C31 H31 120.0 . . ?
C8 C31 C10 120.0 . . ?
C10 C31 H31 120.0 . . ?
C31 C10 H10 120.0 . . ?
C31 C10 C6 120.0 . . ?
C6 C10 H10 120.0 . . ?
N4 C6 C13 115.7(14) . . ?
C10 C6 N4 120.0 . . ?
C10 C6 C13 124.1(13) . . ?
W7 O10 W8 140.2(13) . . ?
C13 N8 Cu2 114.2(10) . . ?
C13 N8 C12 120.0 . . ?
C12 N8 Cu2 125.7(10) . . ?
N8 C13 C6 114.7(14) . . ?
C29 C13 C6 125.3(14) . . ?
C29 C13 N8 120.0 . . ?
C13 C29 H29 120.0 . . ?
C13 C29 C22 120.0 . . ?
C22 C29 H29 120.0 . . ?
C29 C22 H22 120.0 . . ?
C28 C22 C29 120.0 . . ?
C28 C22 H22 120.0 . . ?
C22 C28 H28 120.0 . . ?
C22 C28 C12 120.0 . . ?
C12 C28 H28 120.0 . . ?
N8 C12 H12 120.0 . . ?
C28 C12 N8 120.0 . . ?
C28 C12 H12 120.0 . . ?
W7 O9 W8 139.5(13) . 12_556 ?
W7 O26 W7 144.9(19) 11_556 . ?
C59 N54 Cu1 126(2) . . ?
C59 N54 C49 166(4) . 10_655 ?
C59 N54 C111 120.0 . . ?
C59 N54 C51 84(2) . 10_655 ?
C49 N54 Cu1 67.3(18) 10_655 . ?
C111 N54 Cu1 114(2) . . ?
C111 N54 C49 46(4) . 10_655 ?
C111 N54 C51 36(2) . 10_655 ?
C51 N54 Cu1 150(3) 10_655 . ?
C51 N54 C49 83(3) 10_655 10_655 ?
C112 N54 Cu1 159(5) 10_655 . ?
C112 N54 C59 34(4) 10_655 . ?
C112 N54 C49 133(5) 10_655 10_655 ?
C112 N54 C111 87(4) 10_655 . ?
C112 N54 C51 51(3) 10_655 10_655 ?
N54 C59 C113 136(5) . 10_655 ?
C58 C59 N54 120.0 . . ?
C58 C59 C113 21(6) . 10_655 ?
C112 C59 N54 68(4) 10_655 . ?
C112 C59 C58 53(5) 10_655 . ?
C112 C59 C113 67(7) 10_655 10_655 ?
C59 C58 C36 120.0 . . ?
C59 C58 C51 76(2) . 10_655 ?
C59 C58 C114 162(10) . 10_655 ?
C36 C58 C51 44(2) . 10_655 ?
C36 C58 C114 68(6) . 10_655 ?
C112 C58 C59 35(5) 10_655 . ?
C112 C58 C36 86(5) 10_655 . ?
C112 C58 C51 43(3) 10_655 10_655 ?
C112 C58 C114 143(10) 10_655 10_655 ?
C113 C58 C59 89(10) 10_655 . ?
C113 C58 C36 133(10) 10_655 . ?
C113 C58 C51 137(10) 10_655 10_655 ?
C113 C58 C112 109(10) 10_655 10_655 ?
C113 C58 C114 75(10) 10_655 10_655 ?
C114 C58 C51 108(7) 10_655 10_655 ?
C58 C36 C49 120.0 . . ?
C58 C36 C112 40(2) . 10_655 ?
C58 C36 C113 13(5) . 10_655 ?
C58 C36 C114 57(5) . 10_655 ?
C49 C36 C112 80.2(17) . 10_655 ?
C49 C36 C113 126(3) . 10_655 ?
C49 C36 C114 164(9) . 10_655 ?
N61 C36 C58 159(4) 10_655 . ?
N61 C36 C49 42(3) 10_655 . ?
N61 C36 C51 69(4) 10_655 10_655 ?
N61 C36 C112 120(5) 10_655 10_655 ?
N61 C36 C113 157(9) 10_655 10_655 ?
N61 C36 C114 135(8) 10_655 10_655 ?
N61 C36 C26 79(7) 10_655 10_655 ?
C51 C36 C58 92(4) 10_655 . ?
C51 C36 C49 28(4) 10_655 . ?
C51 C36 C112 52(3) 10_655 10_655 ?
C51 C36 C113 98(6) 10_655 10_655 ?
C51 C36 C114 143(10) 10_655 10_655 ?
C112 C36 C113 46(3) 10_655 10_655 ?
C114 C36 C112 94(6) 10_655 10_655 ?
C114 C36 C113 48(3) 10_655 10_655 ?
C26 C36 C58 116(7) 10_655 . ?
C26 C36 C49 121(7) 10_655 . ?
C26 C36 C51 145(10) 10_655 10_655 ?
C26 C36 C112 148(10) 10_655 10_655 ?
C26 C36 C113 106(7) 10_655 10_655 ?
C26 C36 C114 59(3) 10_655 10_655 ?
N54 C49 Cu1 57.5(17) 10_655 10_655 ?
N54 C49 C112 136(3) 10_655 10_655 ?
C36 C49 Cu1 109(3) . 10_655 ?
C36 C49 N54 166(3) . 10_655 ?
C36 C49 C111 148(3) . 10_655 ?
C36 C49 C111 120.0 . . ?
C36 C49 C112 57.2(19) . 10_655 ?
C111 C49 Cu1 131(3) . 10_655 ?
C111 C49 Cu1 103(3) 10_655 10_655 ?
C111 C49 N54 74(3) . 10_655 ?
C111 C49 N54 45.5(15) 10_655 10_655 ?
C111 C49 C111 28(3) . 10_655 ?
C111 C49 C112 63.1(18) . 10_655 ?
C111 C49 C112 91(4) 10_655 10_655 ?
N61 C49 Cu1 63(3) 10_655 10_655 ?
N61 C49 N54 120(4) 10_655 10_655 ?
N61 C49 C36 48(4) 10_655 . ?
N61 C49 C111 163(5) 10_655 . ?
N61 C49 C111 163(7) 10_655 10_655 ?
N61 C49 C112 103(5) 10_655 10_655 ?
C51 C49 Cu1 171(10) 10_655 10_655 ?
C51 C49 N54 120(6) 10_655 10_655 ?
C51 C49 C36 74(5) 10_655 . ?
C51 C49 C111 47(4) 10_655 . ?
C51 C49 C111 75(6) 10_655 10_655 ?
C51 C49 N61 118(8) 10_655 10_655 ?
C51 C49 C112 17(4) 10_655 10_655 ?
C112 C49 Cu1 165(3) 10_655 10_655 ?
N54 C111 C49 88(5) . 10_655 ?
N54 C111 C51 115(3) . . ?
N54 C111 C112 45(3) . 10_655 ?
C49 C111 N54 120.0 . . ?
C49 C111 C49 152(5) . 10_655 ?
C49 C111 C51 124(3) . . ?
C49 C111 C112 75(3) . 10_655 ?
C49 C111 C112 133(6) 10_655 10_655 ?
C111 C111 N54 162(9) 10_655 . ?
C111 C111 C49 78(8) 10_655 . ?
C111 C111 C49 74(5) 10_655 10_655 ?
C111 C111 C51 106(9) 10_655 10_655 ?
C111 C111 C51 46(6) 10_655 . ?
C111 C111 C112 153(9) 10_655 10_655 ?
C51 C111 N54 92(5) 10_655 . ?
C51 C111 C49 28(5) 10_655 . ?
C51 C111 C49 177(10) 10_655 10_655 ?
C51 C111 C49 28(3) . 10_655 ?
C51 C111 C51 152(5) 10_655 . ?
C51 C111 C112 160(4) . 10_655 ?
C51 C111 C112 47(2) 10_655 10_655 ?
C36 N61 Cu1 165(9) 10_655 . ?
C36 N61 C51 67(4) 10_655 . ?
C36 N61 C26 55(4) 10_655 . ?
C49 N61 Cu1 92(4) 10_655 . ?
C49 N61 C36 90(7) 10_655 10_655 ?
C49 N61 C51 25(4) 10_655 . ?
C49 N61 C26 145(4) 10_655 . ?
C51 N61 Cu1 117(2) . . ?
C51 N61 C26 120.0 . . ?
C26 N61 Cu1 123(2) . . ?
N54 C51 C58 79(5) 10_655 10_655 ?
C36 C51 N54 124(6) 10_655 10_655 ?
C36 C51 C58 44.5(15) 10_655 10_655 ?
C36 C51 C111 154(4) 10_655 . ?
C36 C51 N61 44(4) 10_655 . ?
C36 C51 C112 77(4) 10_655 . ?
C49 C51 N54 155(7) 10_655 10_655 ?
C49 C51 C58 122(6) 10_655 10_655 ?
C49 C51 C36 78(6) 10_655 10_655 ?
C49 C51 C111 105(6) 10_655 10_655 ?
C49 C51 C111 77(5) 10_655 . ?
C49 C51 N61 37(4) 10_655 . ?
C49 C51 C112 155(4) 10_655 . ?
C111 C51 N54 51(2) 10_655 10_655 ?
C111 C51 N54 79(3) . 10_655 ?
C111 C51 C58 157(3) . 10_655 ?
C111 C51 C58 130(6) 10_655 10_655 ?
C111 C51 C36 170(10) 10_655 10_655 ?
C111 C51 C111 28(4) 10_655 . ?
C111 C51 N61 141(4) 10_655 . ?
C111 C51 C112 99(4) 10_655 . ?
N61 C51 N54 167(3) . 10_655 ?
N61 C51 C58 88(4) . 10_655 ?
N61 C51 C111 113(3) . . ?
N61 C51 C112 120.0 . . ?
C112 C51 N54 47(2) . 10_655 ?
C112 C51 C58 33(4) . 10_655 ?
C112 C51 C111 127(3) . . ?
N54 C112 C36 131(4) 10_655 10_655 ?
N54 C112 C49 90(3) 10_655 10_655 ?
N54 C112 C111 48.1(19) 10_655 10_655 ?
N54 C112 C51 82(3) 10_655 . ?
N54 C112 C113 158(3) 10_655 . ?
C59 C112 N54 78(8) 10_655 10_655 ?
C59 C112 C58 92(7) 10_655 10_655 ?
C59 C112 C36 143(10) 10_655 10_655 ?
C59 C112 C49 159(10) 10_655 10_655 ?
C59 C112 C111 125(9) 10_655 10_655 ?
C59 C112 C51 155(10) 10_655 . ?
C59 C112 C113 81(8) 10_655 . ?
C58 C112 N54 162(10) 10_655 10_655 ?
C58 C112 C36 54(4) 10_655 10_655 ?
C58 C112 C49 96(6) 10_655 10_655 ?
C58 C112 C111 136(8) 10_655 10_655 ?
C58 C112 C51 104(5) 10_655 . ?
C58 C112 C113 22(7) 10_655 . ?
C36 C112 C49 42.6(19) 10_655 10_655 ?
C36 C112 C111 84(3) 10_655 10_655 ?
C111 C112 C49 41.6(13) 10_655 10_655 ?
C51 C112 C36 50.7(18) . 10_655 ?
C51 C112 C49 8.1(16) . 10_655 ?
C51 C112 C111 34(2) . 10_655 ?
C113 C112 C36 70.0(19) . 10_655 ?
C113 C112 C49 112.2(14) . 10_655 ?
C113 C112 C111 154(2) . 10_655 ?
C113 C112 C51 120.0 . . ?
C59 C113 C36 93(3) 10_655 10_655 ?
C58 C113 C59 69(10) 10_655 10_655 ?
C58 C113 C36 34(10) 10_655 10_655 ?
C58 C113 C112 50(10) 10_655 . ?
C58 C113 C114 82(10) 10_655 . ?
C112 C113 C59 32(3) . 10_655 ?
C112 C113 C36 64(2) . 10_655 ?
C112 C113 C114 120.0 . . ?
C114 C113 C59 150(3) . 10_655 ?
C114 C113 C36 57(2) . 10_655 ?
C58 C114 C36 55(3) 10_655 10_655 ?
C113 C114 C58 22(5) . 10_655 ?
C113 C114 C36 75(4) . 10_655 ?
C26 C114 C58 101(3) . 10_655 ?
C26 C114 C36 46(4) . 10_655 ?
C26 C114 C113 120.0 . . ?
C36 C26 N61 46(4) 10_655 . ?
C36 C26 C114 75(4) 10_655 . ?
C114 C26 N61 120.0 . . ?
C9 O18 Cu2 120(2) . . ?
C17 O28 Cu2 128(3) . . ?
C17 O25 Cu1 133(3) . . ?
O18 C9 C5 117(4) . . ?
O17 C9 O18 126(3) . . ?
O17 C9 C5 118(4) . . ?
C9 O17 Cu1 138(3) . . ?
O28 C17 O25 127(4) . . ?
O28 C17 C14 119(3) . . ?
O25 C17 C14 114(4) . . ?
C14 C18 H18 120.0 . . ?
C14 C18 C25 120.0 . . ?
C25 C18 H18 120.0 . . ?
C18 C14 C17 118(2) . . ?
C15 C14 C17 122(2) . . ?
C15 C14 C18 120.0 . . ?
C14 C15 H15 120.0 . . ?
C23 C15 C14 120.0 . . ?
C23 C15 H15 120.0 . . ?
C15 C23 H23 120.0 . . ?
C15 C23 N24 120.0 . . ?
N24 C23 H23 120.0 . . ?
C25 N24 C23 120.0 . . ?
C18 C25 H25 120.0 . . ?
N24 C25 C18 120.0 . . ?
N24 C25 H25 120.0 . . ?
N19 C20 H20 118.2 . . ?
N19 C20 C7 124(3) . . ?
C7 C20 H20 118.2 . . ?
C20 N19 C21 118(3) . . ?
N19 C21 H21 121.4 . . ?
C16 C21 N19 117(4) . . ?
C16 C21 H21 121.4 . . ?
C21 C16 H16 116.9 . . ?
C21 C16 C5 126(4) . . ?
C5 C16 H16 116.9 . . ?
C16 C5 C9 122(4) . . ?
C7 C5 C9 120(4) . . ?
C7 C5 C16 117(3) . . ?
C20 C7 H7 120.9 . . ?
C5 C7 C20 118(4) . . ?
C5 C7 H7 120.9 . . ?
O23 P1 O23 67.9(17) 2 10_556 ?
O23 P1 O23 112.1(16) 11_556 12_556 ?
O23 P1 O23 180(4) 12_556 3 ?
O23 P1 O23 67.9(16) 10_556 3 ?
O23 P1 O23 112.1(16) 2 . ?
O23 P1 O23 67.9(16) . 12_556 ?
O23 P1 O23 67.9(16) 11_556 . ?
O23 P1 O23 112.1(17) . 3 ?
O23 P1 O23 112.1(16) 10_556 12_556 ?
O23 P1 O23 179.995(18) 10_556 . ?
O23 P1 O23 180.0(17) 11_556 2 ?
O23 P1 O23 112.1(16) 2 3 ?
O23 P1 O23 112.1(16) 11_556 10_556 ?
O23 P1 O23 67.9(16) 11_556 3 ?
O23 P1 O23 67.9(16) 2 12_556 ?
O23 P1 O2 106.7(18) 11_556 10_556 ?
O23 P1 O2 106.7(18) 3 . ?
O23 P1 O2 73.3(18) 2 10_556 ?
O23 P1 O2 106.7(18) 12_556 10_556 ?
O23 P1 O2 106.7(18) 2 . ?
O23 P1 O2 73.3(18) . 10_556 ?
O23 P1 O2 73.3(18) 3 10_556 ?
O23 P1 O2 106.7(18) . . ?
O23 P1 O2 106.7(18) 10_556 10_556 ?
O23 P1 O2 73.3(18) 10_556 . ?
O23 P1 O2 73.3(18) 11_556 . ?
O23 P1 O2 73.3(18) 12_556 . ?
O2 P1 O2 180.0 10_556 . ?
W8 O13 W8 135(3) 2 . ?
W7 O23 W7 90.8(16) . 11_556 ?
P1 O23 W7 128(3) . . ?
P1 O23 W7 127(3) . 11_556 ?
P1 O23 O23 56.0(8) . 11_556 ?
P1 O23 O23 56.0(8) . 12_556 ?
O23 O23 W7 72(3) 12_556 . ?
O23 O23 W7 137(4) 11_556 . ?
O23 O23 W7 71(3) 11_556 11_556 ?
O23 O23 W7 138(4) 12_556 11_556 ?
O23 O23 O23 96(4) 11_556 12_556 ?
W8 O2 W8 94.9(6) 11_556 12_556 ?
W8 O2 W8 94.9(6) 11_556 10_556 ?
W8 O2 W8 94.9(6) 12_556 10_556 ?
P1 O2 W8 121.7(4) . 12_556 ?
P1 O2 W8 121.7(4) . 11_556 ?
P1 O2 W8 121.7(4) . 10_556 ?
W2 O34 W5 97.0(12) 13 13 ?
W2 O34 W6 96.2(12) 13 13 ?
W5 O34 W6 93.9(11) 13 13 ?
P10 O34 W2 124.7(19) . 13 ?
P10 O34 W5 120.3(17) . 13 ?
P10 O34 W6 118.0(18) . 13 ?
P10 O34 O27 49.4(14) . . ?
O27 O34 W2 75.3(18) . 13 ?
O27 O34 W5 134(2) . 13 ?
O27 O34 W6 131.4(18) . 13 ?
W4 O36 W3 94.7(13) . 13 ?
P10 O36 W3 124(2) . 13 ?
P10 O36 W4 131(2) . . ?
P10 O36 O19 53.6(15) . . ?
P10 O36 O27 55.0(17) . 13 ?
O19 O36 W3 70.0(16) . 13 ?
O19 O36 W4 144(2) . . ?
O27 O36 W3 141(2) 13 13 ?
O27 O36 W4 76.2(19) 13 . ?
O27 O36 O19 95(2) 13 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 O19 O27 W4 -66(3) 13 . . 13 ?
W1 O19 O27 P10 -179.6(14) 13 . . . ?
W1 O19 O27 O34 129.5(18) 13 . . . ?
W1 O19 O27 O36 -135(2) 13 . . 13 ?
W1 O19 O36 W3 66(3) 13 . . 13 ?
W1 O19 O36 W4 136(3) 13 . . . ?
W1 O19 O36 P10 -113(3) 13 . . . ?
W1 O19 O36 O27 -151(3) 13 . . 13 ?
W1 O27 O34 W2 -63(2) 13 . . 13 ?
W1 O27 O34 W5 -149(2) 13 . . 13 ?
W1 O27 O34 W6 22(4) 13 . . 13 ?
W1 O27 O34 P10 116(3) 13 . . . ?
W3 O19 O27 W1 -78(3) 13 . . 13 ?
W3 O19 O27 W4 -144(2) 13 . . 13 ?
W3 O19 O27 P10 103(3) 13 . . . ?
W3 O19 O27 O34 52(4) 13 . . . ?
W3 O19 O27 O36 148(3) 13 . . 13 ?
W3 O19 O36 W4 69(4) 13 . . . ?
W3 O19 O36 P10 -179.0(16) 13 . . . ?
W3 O19 O36 O27 143(2) 13 . . 13 ?
W4 O27 O34 W2 65(2) 13 . . 13 ?
W4 O27 O34 W5 -21(4) 13 . . 13 ?
W4 O27 O34 W6 150.0(18) 13 . . 13 ?
W4 O27 O34 P10 -116(2) 13 . . . ?
P10 O19 O27 W1 179.6(14) . . . 13 ?
P10 O19 O27 W4 114(3) . . . 13 ?
P10 O19 O27 O34 -51.0(16) . . . . ?
P10 O19 O27 O36 44.9(19) . . . 13 ?
P10 O19 O36 W3 179.0(16) . . . 13 ?
P10 O19 O36 W4 -112(4) . . . . ?
P10 O19 O36 O27 -38.3(17) . . . 13 ?
P10 O27 O34 W2 -179.2(16) . . . 13 ?
P10 O27 O34 W5 95(3) . . . 13 ?
P10 O27 O34 W6 -94(3) . . . 13 ?
Cu2 N4 C11 C8 -178.7(15) . . . . ?
Cu2 N4 C6 C10 178.9(13) . . . . ?
Cu2 N4 C6 C13 3.1(18) . . . . ?
Cu2 N8 C13 C6 4.3(18) . . . . ?
Cu2 N8 C13 C29 -176.3(14) . . . . ?
Cu2 N8 C12 C28 175.9(16) . . . . ?
Cu2 O18 C9 O17 0(5) . . . . ?
Cu2 O18 C9 C5 -176(2) . . . . ?
Cu2 O28 C17 O25 -3(6) . . . . ?
Cu2 O28 C17 C14 168.6(19) . . . . ?
Cu1 N54 C59 C58 178(4) . . . . ?
Cu1 N54 C59 C112 -168(12) . . . 10_655 ?
Cu1 N54 C59 C113 -164(11) . . . 10_655 ?
Cu1 N54 C111 C49 -178(3) . . . . ?
Cu1 N54 C111 C49 0(6) . . . 10_655 ?
Cu1 N54 C111 C111 -14(41) . . . 10_655 ?
Cu1 N54 C111 C51 177(9) . . . 10_655 ?
Cu1 N54 C111 C51 -5(4) . . . . ?
Cu1 N54 C111 C112 174(7) . . . 10_655 ?
Cu1 C49 C111 N54 -180(5) 10_655 . . . ?
Cu1 C49 C111 C49 5(15) 10_655 . . 10_655 ?
Cu1 C49 C111 C111 5(10) 10_655 . . 10_655 ?
Cu1 C49 C111 C51 8(6) 10_655 . . . ?
Cu1 C49 C111 C51 -168(20) 10_655 . . 10_655 ?
Cu1 C49 C111 C112 -174(8) 10_655 . . 10_655 ?
Cu1 N61 C51 N54 -172(17) . . . 10_655 ?
Cu1 N61 C51 C58 -170(6) . . . 10_655 ?
Cu1 N61 C51 C36 -164(10) . . . 10_655 ?
Cu1 N61 C51 C49 -11(14) . . . 10_655 ?
Cu1 N61 C51 C111 1(5) . . . . ?
Cu1 N61 C51 C111 2(10) . . . 10_655 ?
Cu1 N61 C51 C112 -179(3) . . . . ?
Cu1 N61 C26 C36 162(11) . . . 10_655 ?
Cu1 N61 C26 C114 179(3) . . . . ?
Cu1 O25 C17 O28 13(7) . . . . ?
Cu1 O25 C17 C14 -159(3) . . . . ?
O30 W2 O31 W5 113(4) . . . . ?
O30 W4 O5 W1 55.1(18) . . . . ?
O3 W1 O6 W2 -106(2) . . . . ?
O3 W3 O32 W6 109(3) . . . . ?
O3 W3 O43 W4 -29(4) . . . 13 ?
O4 W5 O31 W2 146(4) . . . . ?
O5 W1 O6 W2 49(2) . . . . ?
O5 W4 O30 W2 -58(2) . . . . ?
O6 W2 O30 W4 57(2) . . . . ?
O6 W2 O31 W5 31(5) . . . . ?
O7 W6 O14 W4 -158(2) . . . 13 ?
O7 W6 O21 W5 152(3) . . . . ?
O7 W6 O1 W2 -155(3) . . . . ?
O11 W2 O30 W4 159(2) . . . . ?
O11 W2 O31 W5 -146(4) . . . . ?
O14 W4 O30 W2 24(4) 13 . . . ?
O14 W4 O5 W1 -104.3(19) 13 . . . ?
O14 W6 O21 W5 -105(4) . . . . ?
O14 W6 O1 W2 23(6) . . . . ?
O16 W3 O3 W1 56(2) . . . . ?
O16 W3 O32 W6 39(5) . . . . ?
O16 W3 O43 W4 -105(2) . . . 13 ?
O16 W5 O31 W2 -114(4) 13 . . . ?
O19 W1 O6 W2 -44(2) 13 . . . ?
O19 W3 O3 W1 -10.0(19) 13 . . . ?
O19 W3 O32 W6 48(3) 13 . . . ?
O19 W3 O43 W4 -38(2) 13 . . 13 ?
O19 P10 O27 W1 -0.5(16) . . . 13 ?
O19 P10 O27 W1 179.5(16) 13 . . 13 ?
O19 P10 O27 W4 54(2) 13 . . 13 ?
O19 P10 O27 W4 -126(2) . . . 13 ?
O19 P10 O27 O19 -179.995(1) 13 . . . ?
O19 P10 O27 O34 -62.6(19) 13 . . . ?
O19 P10 O27 O34 117.4(19) . . . . ?
O19 P10 O27 O36 -128(2) . . . 13 ?
O19 P10 O27 O36 52(2) 13 . . 13 ?
O19 P10 O34 W2 -56(2) . . . 13 ?
O19 P10 O34 W2 124(2) 13 . . 13 ?
O19 P10 O34 W5 179.2(19) . . . 13 ?
O19 P10 O34 W5 -0.8(19) 13 . . 13 ?
O19 P10 O34 W6 66(2) . . . 13 ?
O19 P10 O34 W6 -114(2) 13 . . 13 ?
O19 P10 O34 O27 -56.4(19) . . . . ?
O19 P10 O34 O27 123.6(19) 13 . . . ?
O19 P10 O36 W3 -1.1(19) . . . 13 ?
O19 P10 O36 W3 178.9(19) 13 . . 13 ?
O19 P10 O36 W4 -46(3) 13 . . . ?
O19 P10 O36 W4 134(3) . . . . ?
O19 P10 O36 O19 180.000(3) 13 . . . ?
O19 P10 O36 O27 131(2) . . . 13 ?
O19 P10 O36 O27 -49(2) 13 . . 13 ?
O19 O27 O34 W2 -129.0(19) . . . 13 ?
O19 O27 O34 W5 145(3) . . . 13 ?
O19 O27 O34 W6 -44(3) . . . 13 ?
O19 O27 O34 P10 50.2(16) . . . . ?
O21 W5 O31 W2 43(4) . . . . ?
O21 W6 O14 W4 99(3) . . . 13 ?
O21 W6 O1 W2 -53(4) . . . . ?
O22 W1 O6 W2 -33(4) . . . . ?
O22 W5 O31 W2 -37(5) 13 . . . ?
O24 W3 O3 W1 155(2) . . . . ?
O24 W3 O32 W6 -147(3) . . . . ?
O24 W3 O43 W4 156(2) . . . 13 ?
O27 W1 O6 W2 -13.7(19) 13 . . . ?
O27 W4 O30 W2 7.2(18) 13 . . . ?
O27 W4 O5 W1 -11.1(16) 13 . . . ?
O27 P10 O19 W1 0.5(18) . . . 13 ?
O27 P10 O19 W1 -179.5(18) 13 . . 13 ?
O27 P10 O19 W3 -131(2) . . . 13 ?
O27 P10 O19 W3 49(2) 13 . . 13 ?
O27 P10 O19 O27 179.990(2) 13 . . . ?
O27 P10 O19 O36 -132(2) . . . . ?
O27 P10 O19 O36 48(2) 13 . . . ?
O27 P10 O34 W2 -179.1(18) 13 . . 13 ?
O27 P10 O34 W2 0.9(18) . . . 13 ?
O27 P10 O34 W5 56(2) 13 . . 13 ?
O27 P10 O34 W5 -124(2) . . . 13 ?
O27 P10 O34 W6 -58(2) 13 . . 13 ?
O27 P10 O34 W6 122(2) . . . 13 ?
O27 P10 O34 O27 -179.992(1) 13 . . . ?
O27 P10 O36 W3 -132(3) 13 . . 13 ?
O27 P10 O36 W3 48(3) . . . 13 ?
O27 P10 O36 W4 3(2) 13 . . . ?
O27 P10 O36 W4 -177(2) . . . . ?
O27 P10 O36 O19 -131(2) 13 . . . ?
O27 P10 O36 O19 49(2) . . . . ?
O27 P10 O36 O27 180.003(2) . . . 13 ?
O27 O19 O36 W3 140.9(19) . . . 13 ?
O27 O19 O36 W4 -150(3) . . . . ?
O27 O19 O36 P10 -38.1(17) . . . . ?
O27 O19 O36 O27 -76(3) . . . 13 ?
O29 W1 O6 W2 154(2) . . . . ?
O31 W2 O30 W4 -96(2) . . . . ?
O32 W3 O3 W1 -102(2) . . . . ?
O32 W3 O43 W4 52(3) . . . 13 ?
O32 W6 O14 W4 -55(3) . . . 13 ?
O32 W6 O21 W5 -21(6) . . . . ?
O32 W6 O1 W2 103(4) . . . . ?
O43 W3 O3 W1 -20(4) . . . . ?
O43 W3 O32 W6 -48(3) . . . . ?
O43 W4 O30 W2 101(2) 13 . . . ?
O43 W4 O5 W1 -22(4) 13 . . . ?
O1 W2 O30 W4 -20(4) . . . . ?
O1 W2 O31 W5 -43(4) . . . . ?
O1 W6 O14 W4 24(5) . . . 13 ?
O1 W6 O21 W5 52(4) . . . . ?
O41 W4 O30 W2 -157(2) . . . . ?
O41 W4 O5 W1 156(2) . . . . ?
N4 C11 C8 C31 0.0 . . . . ?
N4 C6 C13 N8 -5(2) . . . . ?
N4 C6 C13 C29 175.8(13) . . . . ?
C11 N4 C6 C10 0.0 . . . . ?
C11 N4 C6 C13 -176(2) . . . . ?
C11 C8 C31 C10 0.0 . . . . ?
C8 C31 C10 C6 0.0 . . . . ?
C31 C10 C6 N4 0.0 . . . . ?
C31 C10 C6 C13 175(2) . . . . ?
C10 C6 C13 N8 179.5(12) . . . . ?
C10 C6 C13 C29 0(2) . . . . ?
C6 N4 C11 C8 0.0 . . . . ?
C6 C13 C29 C22 179(2) . . . . ?
O8 W7 O10 W8 154(3) . . . . ?
O8 W7 O9 W8 157(2) . . . 12_556 ?
O8 W7 O26 W7 -155(3) . . . 11_556 ?
O10 W7 O9 W8 -20(4) . . . 12_556 ?
O10 W7 O26 W7 -55(3) . . . 11_556 ?
N8 C13 C29 C22 0.0 . . . . ?
C13 N8 C12 C28 0.0 . . . . ?
C13 C29 C22 C28 0.0 . . . . ?
C29 C22 C28 C12 0.0 . . . . ?
C22 C28 C12 N8 0.0 . . . . ?
C12 N8 C13 C6 -179(2) . . . . ?
C12 N8 C13 C29 0.0 . . . . ?
O9 W7 O10 W8 -29(4) . . . . ?
O9 W7 O26 W7 101(3) . . . 11_556 ?
O26 W7 O10 W8 -102(3) 12_556 . . . ?
O26 W7 O10 W8 51(3) . . . . ?
O26 W7 O9 W8 53(2) 12_556 . . 12_556 ?
O26 W7 O9 W8 -99(2) . . . 12_556 ?
O26 W7 O26 W7 22(2) 12_556 . . 11_556 ?
N54 C59 C58 C36 0.0 . . . . ?
N54 C59 C58 C51 3(4) . . . 10_655 ?
N54 C59 C58 C112 16(13) . . . 10_655 ?
N54 C59 C58 C113 142(19) . . . 10_655 ?
N54 C59 C58 C114 111(21) . . . 10_655 ?
N54 C49 C111 N54 178(4) 10_655 . . . ?
N54 C49 C111 C49 3(13) 10_655 . . 10_655 ?
N54 C49 C111 C111 3(9) 10_655 . . 10_655 ?
N54 C49 C111 C51 6(3) 10_655 . . . ?
N54 C49 C111 C51 -171(19) 10_655 . . 10_655 ?
N54 C49 C111 C112 -176(7) 10_655 . . 10_655 ?
N54 C111 C51 N54 -179(4) . . . 10_655 ?
N54 C111 C51 C58 160(13) . . . 10_655 ?
N54 C111 C51 C36 26(12) . . . 10_655 ?
N54 C111 C51 C49 10(9) . . . 10_655 ?
N54 C111 C51 C111 -176(17) . . . 10_655 ?
N54 C111 C51 N61 2(5) . . . . ?
N54 C111 C51 C112 -177(3) . . . . ?
N54 C51 C112 C59 -35(25) 10_655 . . 10_655 ?
N54 C51 C112 C58 -162(11) 10_655 . . 10_655 ?
N54 C51 C112 C36 -168(9) 10_655 . . 10_655 ?
N54 C51 C112 C49 -161(25) 10_655 . . 10_655 ?
N54 C51 C112 C111 3(5) 10_655 . . 10_655 ?
N54 C51 C112 C113 -178(5) 10_655 . . . ?
N54 C112 C113 C59 -10(13) 10_655 . . 10_655 ?
N54 C112 C113 C58 -129(26) 10_655 . . 10_655 ?
N54 C112 C113 C36 -166(15) 10_655 . . 10_655 ?
N54 C112 C113 C114 -175(13) 10_655 . . . ?
C59 N54 C111 C49 0.0 . . . . ?
C59 N54 C111 C49 178(8) . . . 10_655 ?
C59 N54 C111 C111 164(42) . . . 10_655 ?
C59 N54 C111 C51 173(5) . . . . ?
C59 N54 C111 C51 -5(8) . . . 10_655 ?
C59 N54 C111 C112 -8(7) . . . 10_655 ?
C59 C58 C36 C49 0.0 . . . . ?
C59 C58 C36 N61 28(15) . . . 10_655 ?
C59 C58 C36 C51 4(6) . . . 10_655 ?
C59 C58 C36 C112 9(8) . . . 10_655 ?
C59 C58 C36 C113 122(21) . . . 10_655 ?
C59 C58 C36 C114 162(11) . . . 10_655 ?
C59 C58 C36 C26 162(13) . . . 10_655 ?
C59 C112 C113 C58 -119(29) 10_655 . . 10_655 ?
C59 C112 C113 C36 -157(17) 10_655 . . 10_655 ?
C59 C112 C113 C114 -165(13) 10_655 . . . ?
C59 C113 C114 C58 18(6) 10_655 . . 10_655 ?
C59 C113 C114 C36 -6(10) 10_655 . . 10_655 ?
C59 C113 C114 C26 -16(13) 10_655 . . . ?
C58 C36 C49 Cu1 180(4) . . . 10_655 ?
C58 C36 C49 N54 -173(17) . . . 10_655 ?
C58 C36 C49 C111 0.0 . . . . ?
C58 C36 C49 C111 -4(12) . . . 10_655 ?
C58 C36 C49 N61 166(9) . . . 10_655 ?
C58 C36 C49 C51 8(13) . . . 10_655 ?
C58 C36 C49 C112 6(5) . . . 10_655 ?
C58 C51 C112 N54 162(11) 10_655 . . 10_655 ?
C58 C51 C112 C59 127(34) 10_655 . . 10_655 ?
C58 C51 C112 C36 -6(4) 10_655 . . 10_655 ?
C58 C51 C112 C49 1(16) 10_655 . . 10_655 ?
C58 C51 C112 C111 165(14) 10_655 . . 10_655 ?
C58 C51 C112 C113 -16(9) 10_655 . . . ?
C58 C112 C113 C59 119(29) 10_655 . . 10_655 ?
C58 C112 C113 C36 -37(16) 10_655 . . 10_655 ?
C58 C112 C113 C114 -46(20) 10_655 . . . ?
C58 C113 C114 C36 -24(10) 10_655 . . 10_655 ?
C58 C113 C114 C26 -33(15) 10_655 . . . ?
C58 C114 C26 C36 0(2) 10_655 . . 10_655 ?
C58 C114 C26 N61 -12(7) 10_655 . . . ?
C36 C49 C111 N54 0.0 . . . . ?
C36 C49 C111 C49 -175(16) . . . 10_655 ?
C36 C49 C111 C111 -175(14) . . . 10_655 ?
C36 C49 C111 C51 -172(6) . . . . ?
C36 C49 C111 C51 11(17) . . . 10_655 ?
C36 C49 C111 C112 6(5) . . . 10_655 ?
C36 N61 C51 N54 -8(17) 10_655 . . 10_655 ?
C36 N61 C51 C58 -6(4) 10_655 . . 10_655 ?
C36 N61 C51 C49 153(24) 10_655 . . 10_655 ?
C36 N61 C51 C111 165(8) 10_655 . . . ?
C36 N61 C51 C111 166(18) 10_655 . . 10_655 ?
C36 N61 C51 C112 -15(9) 10_655 . . . ?
C36 N61 C26 C114 17(10) 10_655 . . . ?
C36 C51 C112 N54 168(9) 10_655 . . 10_655 ?
C36 C51 C112 C59 133(31) 10_655 . . 10_655 ?
C36 C51 C112 C58 6(4) 10_655 . . 10_655 ?
C36 C51 C112 C49 7(17) 10_655 . . 10_655 ?
C36 C51 C112 C111 170(12) 10_655 . . 10_655 ?
C36 C51 C112 C113 -10(6) 10_655 . . . ?
C36 C112 C113 C59 157(17) 10_655 . . 10_655 ?
C36 C112 C113 C58 37(16) 10_655 . . 10_655 ?
C36 C112 C113 C114 -9(5) 10_655 . . . ?
C36 C113 C114 C58 24(10) 10_655 . . 10_655 ?
C36 C113 C114 C26 -9(5) 10_655 . . . ?
C36 C114 C26 N61 -12(7) 10_655 . . . ?
C49 N54 C59 C58 7(24) 10_655 . . . ?
C49 N54 C59 C112 21(25) 10_655 . . 10_655 ?
C49 N54 C59 C113 26(27) 10_655 . . 10_655 ?
C49 N54 C111 C49 -178(8) 10_655 . . . ?
C49 N54 C111 C111 -13(35) 10_655 . . 10_655 ?
C49 N54 C111 C51 -5(4) 10_655 . . . ?
C49 N54 C111 C51 177(12) 10_655 . . 10_655 ?
C49 N54 C111 C112 175(11) 10_655 . . 10_655 ?
C49 C111 C51 N54 -6(4) . . . 10_655 ?
C49 C111 C51 N54 171(12) 10_655 . . 10_655 ?
C49 C111 C51 C58 -27(12) . . . 10_655 ?
C49 C111 C51 C58 150(20) 10_655 . . 10_655 ?
C49 C111 C51 C36 16(6) 10_655 . . 10_655 ?
C49 C111 C51 C36 -161(14) . . . 10_655 ?
C49 C111 C51 C49 -177(12) . . . 10_655 ?
C49 C111 C51 C111 174(23) 10_655 . . 10_655 ?
C49 C111 C51 C111 -4(13) . . . 10_655 ?
C49 C111 C51 N61 175(3) . . . . ?
C49 C111 C51 N61 -8(10) 10_655 . . . ?
C49 C111 C51 C112 173(10) 10_655 . . . ?
C49 C111 C51 C112 -5(6) . . . . ?
C49 N61 C51 N54 -161(28) 10_655 . . 10_655 ?
C49 N61 C51 C58 -159(20) 10_655 . . 10_655 ?
C49 N61 C51 C36 -153(24) 10_655 . . 10_655 ?
C49 N61 C51 C111 13(9) 10_655 . . 10_655 ?
C49 N61 C51 C111 12(16) 10_655 . . . ?
C49 N61 C51 C112 -168(16) 10_655 . . . ?
C49 N61 C26 C36 -8(5) 10_655 . . 10_655 ?
C49 N61 C26 C114 9(12) 10_655 . . . ?
C49 C51 C112 N54 161(25) 10_655 . . 10_655 ?
C49 C51 C112 C59 126(44) 10_655 . . 10_655 ?
C49 C51 C112 C58 -1(16) 10_655 . . 10_655 ?
C49 C51 C112 C36 -7(17) 10_655 . . 10_655 ?
C49 C51 C112 C111 163(28) 10_655 . . 10_655 ?
C49 C51 C112 C113 -17(22) 10_655 . . . ?
C49 C112 C113 C59 163(15) 10_655 . . 10_655 ?
C49 C112 C113 C58 43(17) 10_655 . . 10_655 ?
C49 C112 C113 C36 6(2) 10_655 . . 10_655 ?
C49 C112 C113 C114 -3(3) 10_655 . . . ?
C111 N54 C59 C58 0.0 . . . . ?
C111 N54 C59 C112 14(12) . . . 10_655 ?
C111 N54 C59 C113 19(11) . . . 10_655 ?
C111 C49 C111 N54 175(14) 10_655 . . . ?
C111 C49 C111 C49 0(8) 10_655 . . 10_655 ?
C111 C49 C111 C51 -174(26) 10_655 . . 10_655 ?
C111 C49 C111 C51 3(10) 10_655 . . . ?
C111 C49 C111 C112 -179(15) 10_655 . . 10_655 ?
C111 C111 C51 N54 -3(13) 10_655 . . 10_655 ?
C111 C111 C51 C58 -24(10) 10_655 . . 10_655 ?
C111 C111 C51 C36 -158(25) 10_655 . . 10_655 ?
C111 C111 C51 C49 -174(23) 10_655 . . 10_655 ?
C111 C111 C51 N61 179(14) 10_655 . . . ?
C111 C111 C51 C112 -1(15) 10_655 . . . ?
C111 C51 C112 N54 -3(5) 10_655 . . 10_655 ?
C111 C51 C112 N54 -2(5) . . . 10_655 ?
C111 C51 C112 C59 -37(28) . . . 10_655 ?
C111 C51 C112 C59 -37(22) 10_655 . . 10_655 ?
C111 C51 C112 C58 -164(8) . . . 10_655 ?
C111 C51 C112 C58 -165(14) 10_655 . . 10_655 ?
C111 C51 C112 C36 -170(6) . . . 10_655 ?
C111 C51 C112 C36 -170(12) 10_655 . . 10_655 ?
C111 C51 C112 C49 -163(23) . . . 10_655 ?
C111 C51 C112 C49 -163(28) 10_655 . . 10_655 ?
C111 C51 C112 C111 1(7) . . . 10_655 ?
C111 C51 C112 C113 179(7) 10_655 . . . ?
C111 C51 C112 C113 180(5) . . . . ?
C111 C112 C113 C59 166(20) 10_655 . . 10_655 ?
C111 C112 C113 C58 47(17) 10_655 . . 10_655 ?
C111 C112 C113 C36 9(7) 10_655 . . 10_655 ?
C111 C112 C113 C114 1(9) 10_655 . . . ?
N61 C36 C49 Cu1 14(6) 10_655 . . 10_655 ?
N61 C36 C49 N54 21(15) 10_655 . . 10_655 ?
N61 C36 C49 C111 -166(9) 10_655 . . . ?
N61 C36 C49 C111 -170(18) 10_655 . . 10_655 ?
N61 C36 C49 C51 -157(19) 10_655 . . 10_655 ?
N61 C36 C49 C112 -160(12) 10_655 . . 10_655 ?
N61 C49 C111 N54 -38(19) 10_655 . . . ?
N61 C49 C111 C49 147(26) 10_655 . . 10_655 ?
N61 C49 C111 C111 147(28) 10_655 . . 10_655 ?
N61 C49 C111 C51 149(20) 10_655 . . . ?
N61 C49 C111 C51 -27(19) 10_655 . . 10_655 ?
N61 C49 C111 C112 -33(18) 10_655 . . 10_655 ?
N61 C51 C112 N54 178(5) . . . 10_655 ?
N61 C51 C112 C59 143(27) . . . 10_655 ?
N61 C51 C112 C58 16(9) . . . 10_655 ?
N61 C51 C112 C36 10(6) . . . 10_655 ?
N61 C51 C112 C49 17(22) . . . 10_655 ?
N61 C51 C112 C111 -179(100) . . . 10_655 ?
N61 C51 C112 C113 0.0 . . . . ?
C51 N54 C59 C58 -3(5) 10_655 . . . ?
C51 N54 C59 C112 11(8) 10_655 . . 10_655 ?
C51 N54 C59 C113 16(7) 10_655 . . 10_655 ?
C51 N54 C111 C49 -177(12) 10_655 . . 10_655 ?
C51 N54 C111 C49 5(8) 10_655 . . . ?
C51 N54 C111 C111 170(45) 10_655 . . 10_655 ?
C51 N54 C111 C51 178(9) 10_655 . . . ?
C51 N54 C111 C112 -3(3) 10_655 . . 10_655 ?
C51 C58 C36 C49 -4(6) 10_655 . . . ?
C51 C58 C36 N61 24(13) 10_655 . . 10_655 ?
C51 C58 C36 C112 5(3) 10_655 . . 10_655 ?
C51 C58 C36 C113 118(26) 10_655 . . 10_655 ?
C51 C58 C36 C114 158(16) 10_655 . . 10_655 ?
C51 C58 C36 C26 158(19) 10_655 . . 10_655 ?
C51 C36 C49 Cu1 171(15) 10_655 . . 10_655 ?
C51 C36 C49 N54 179(100) 10_655 . . 10_655 ?
C51 C36 C49 C111 -8(13) 10_655 . . . ?
C51 C36 C49 C111 -13(14) 10_655 . . 10_655 ?
C51 C36 C49 N61 157(19) 10_655 . . 10_655 ?
C51 C36 C49 C112 -2(8) 10_655 . . 10_655 ?
C51 C49 C111 N54 -11(17) 10_655 . . . ?
C51 C49 C111 C49 174(26) 10_655 . . 10_655 ?
C51 C49 C111 C111 174(26) 10_655 . . 10_655 ?
C51 C49 C111 C51 176(17) 10_655 . . . ?
C51 C49 C111 C112 -5(13) 10_655 . . 10_655 ?
C51 C111 C51 N54 -3(16) 10_655 . . 10_655 ?
C51 C111 C51 C58 -24(10) 10_655 . . 10_655 ?
C51 C111 C51 C36 -158(29) 10_655 . . 10_655 ?
C51 C111 C51 C49 -174(26) 10_655 . . 10_655 ?
C51 C111 C51 C111 0(10) 10_655 . . 10_655 ?
C51 C111 C51 N61 179(100) 10_655 . . . ?
C51 C111 C51 C112 -1(17) 10_655 . . . ?
C51 N61 C26 C36 -17(10) . . . 10_655 ?
C51 N61 C26 C114 0.0 . . . . ?
C51 C112 C113 C59 165(13) . . . 10_655 ?
C51 C112 C113 C58 46(20) . . . 10_655 ?
C51 C112 C113 C36 9(5) . . . 10_655 ?
C51 C112 C113 C114 0.0 . . . . ?
C112 N54 C59 C58 -14(12) 10_655 . . . ?
C112 N54 C59 C113 5(3) 10_655 . . 10_655 ?
C112 N54 C111 C49 8(7) 10_655 . . . ?
C112 N54 C111 C49 -175(11) 10_655 . . 10_655 ?
C112 N54 C111 C111 172(43) 10_655 . . 10_655 ?
C112 N54 C111 C51 -179(7) 10_655 . . . ?
C112 N54 C111 C51 3(3) 10_655 . . 10_655 ?
C112 C59 C58 C36 -16(13) 10_655 . . . ?
C112 C59 C58 C51 -13(9) 10_655 . . 10_655 ?
C112 C59 C58 C113 126(31) 10_655 . . 10_655 ?
C112 C59 C58 C114 95(30) 10_655 . . 10_655 ?
C112 C58 C36 C49 -9(8) 10_655 . . . ?
C112 C58 C36 N61 19(14) 10_655 . . 10_655 ?
C112 C58 C36 C51 -5(3) 10_655 . . 10_655 ?
C112 C58 C36 C113 112(28) 10_655 . . 10_655 ?
C112 C58 C36 C114 153(18) 10_655 . . 10_655 ?
C112 C58 C36 C26 153(20) 10_655 . . 10_655 ?
C112 C36 C49 Cu1 174(7) 10_655 . . 10_655 ?
C112 C36 C49 N54 -179(100) 10_655 . . 10_655 ?
C112 C36 C49 C111 -10(12) 10_655 . . 10_655 ?
C112 C36 C49 C111 -6(5) 10_655 . . . ?
C112 C36 C49 N61 160(12) 10_655 . . 10_655 ?
C112 C36 C49 C51 2(8) 10_655 . . 10_655 ?
C112 C49 C111 N54 -6(5) 10_655 . . . ?
C112 C49 C111 C49 179(100) 10_655 . . 10_655 ?
C112 C49 C111 C111 179(15) 10_655 . . 10_655 ?
C112 C49 C111 C51 -178(6) 10_655 . . . ?
C112 C49 C111 C51 5(13) 10_655 . . 10_655 ?
C112 C111 C51 N54 179(100) 10_655 . . 10_655 ?
C112 C111 C51 C58 158(27) 10_655 . . 10_655 ?
C112 C111 C51 C36 24(11) 10_655 . . 10_655 ?
C112 C111 C51 C49 8(10) 10_655 . . 10_655 ?
C112 C111 C51 C111 -178(100) 10_655 . . 10_655 ?
C112 C111 C51 N61 1(17) 10_655 . . . ?
C112 C111 C51 C112 -179(100) 10_655 . . . ?
C112 C113 C114 C58 33(15) . . . 10_655 ?
C112 C113 C114 C36 9(5) . . . 10_655 ?
C112 C113 C114 C26 0.0 . . . . ?
C113 C59 C58 C36 -142(19) 10_655 . . . ?
C113 C59 C58 C51 -139(23) 10_655 . . 10_655 ?
C113 C59 C58 C112 -126(31) 10_655 . . 10_655 ?
C113 C59 C58 C114 -31(11) 10_655 . . 10_655 ?
C113 C58 C36 C49 -122(21) 10_655 . . . ?
C113 C58 C36 N61 -94(29) 10_655 . . 10_655 ?
C113 C58 C36 C51 -118(26) 10_655 . . 10_655 ?
C113 C58 C36 C112 -112(28) 10_655 . . 10_655 ?
C113 C58 C36 C114 40(12) 10_655 . . 10_655 ?
C113 C58 C36 C26 40(12) 10_655 . . 10_655 ?
C113 C36 C49 Cu1 166(9) 10_655 . . 10_655 ?
C113 C36 C49 N54 174(19) 10_655 . . 10_655 ?
C113 C36 C49 C111 -13(8) 10_655 . . . ?
C113 C36 C49 C111 -18(15) 10_655 . . 10_655 ?
C113 C36 C49 N61 153(13) 10_655 . . 10_655 ?
C113 C36 C49 C51 -5(7) 10_655 . . 10_655 ?
C113 C36 C49 C112 -7(3) 10_655 . . 10_655 ?
C113 C114 C26 C36 12(7) . . . 10_655 ?
C113 C114 C26 N61 0.0 . . . . ?
C114 C58 C36 C49 -162(11) 10_655 . . . ?
C114 C58 C36 N61 -134(22) 10_655 . . 10_655 ?
C114 C58 C36 C51 -158(16) 10_655 . . 10_655 ?
C114 C58 C36 C112 -153(18) 10_655 . . 10_655 ?
C114 C58 C36 C113 -40(12) 10_655 . . 10_655 ?
C114 C58 C36 C26 0(4) 10_655 . . 10_655 ?
C114 C36 C49 Cu1 105(21) 10_655 . . 10_655 ?
C114 C36 C49 N54 112(26) 10_655 . . 10_655 ?
C114 C36 C49 C111 -79(25) 10_655 . . 10_655 ?
C114 C36 C49 C111 -75(21) 10_655 . . . ?
C114 C36 C49 N61 91(23) 10_655 . . 10_655 ?
C114 C36 C49 C51 -66(20) 10_655 . . 10_655 ?
C114 C36 C49 C112 -69(19) 10_655 . . 10_655 ?
C26 C36 C49 Cu1 19(13) 10_655 . . 10_655 ?
C26 C36 C49 N54 26(20) 10_655 . . 10_655 ?
C26 C36 C49 C111 -165(20) 10_655 . . 10_655 ?
C26 C36 C49 C111 -161(14) 10_655 . . . ?
C26 C36 C49 N61 5(12) 10_655 . . 10_655 ?
C26 C36 C49 C51 -152(26) 10_655 . . 10_655 ?
C26 C36 C49 C112 -155(18) 10_655 . . 10_655 ?
C26 N61 C51 N54 6(17) . . . 10_655 ?
C26 N61 C51 C58 9(5) . . . 10_655 ?
C26 N61 C51 C36 15(9) . . . 10_655 ?
C26 N61 C51 C49 168(16) . . . 10_655 ?
C26 N61 C51 C111 -180(5) . . . . ?
C26 N61 C51 C111 -179(11) . . . 10_655 ?
C26 N61 C51 C112 0.0 . . . . ?
O18 C9 O17 Cu1 -25(6) . . . . ?
O18 C9 C5 C16 -12(5) . . . . ?
O18 C9 C5 C7 170(3) . . . . ?
O28 C17 C14 C18 -5(4) . . . . ?
O28 C17 C14 C15 177(3) . . . . ?
O25 C17 C14 C18 168(3) . . . . ?
O25 C17 C14 C15 -11(4) . . . . ?
C9 C5 C7 C20 -180(3) . . . . ?
O17 C9 C5 C16 171(4) . . . . ?
O17 C9 C5 C7 -7(5) . . . . ?
C17 C14 C15 C23 178(2) . . . . ?
C18 C14 C15 C23 0.0 . . . . ?
C14 C18 C25 N24 0.0 . . . . ?
C14 C15 C23 N24 0.0 . . . . ?
C15 C23 N24 C25 0.0 . . . . ?
C23 N24 C25 C18 0.0 . . . . ?
C25 C18 C14 C17 -178(2) . . . . ?
C25 C18 C14 C15 0.0 . . . . ?
C20 N19 C21 C16 -1(6) . . . . ?
N19 C20 C7 C5 1(6) . . . . ?
N19 C21 C16 C5 5(7) . . . . ?
C21 C16 C5 C9 177(4) . . . . ?
C21 C16 C5 C7 -5(7) . . . . ?
C16 C5 C7 C20 2(6) . . . . ?
C5 C9 O17 Cu1 151(3) . . . . ?
C7 C20 N19 C21 -2(6) . . . . ?
O23 W7 O10 W8 -40(3) 12_556 . . . ?
O23 W7 O10 W8 -10(2) . . . . ?
O23 W7 O9 W8 -8(2) 12_556 . . 12_556 ?
O23 W7 O9 W8 -37(3) . . . 12_556 ?
O23 W7 O26 W7 10(2) . . . 11_556 ?
O23 W7 O26 W7 35(3) 12_556 . . 11_556 ?
O23 P1 O23 W7 128(5) 12_556 . . 11_556 ?
O23 P1 O23 W7 -179(2) 3 . . . ?
O23 P1 O23 W7 54(5) 2 . . . ?
O23 P1 O23 W7 1(2) 12_556 . . . ?
O23 P1 O23 W7 -126(5) 11_556 . . . ?
O23 P1 O23 W7 -179.0(18) 2 . . 11_556 ?
O23 P1 O23 W7 1.0(18) 11_556 . . 11_556 ?
O23 P1 O23 W7 -52(5) 3 . . 11_556 ?
O23 P1 O23 O23 180.000(5) 3 . . 12_556 ?
O23 P1 O23 O23 -53(5) 3 . . 11_556 ?
O23 P1 O23 O23 127(5) 12_556 . . 11_556 ?
O23 P1 O23 O23 -127(5) 11_556 . . 12_556 ?
O23 P1 O23 O23 180.000(1) 2 . . 11_556 ?
O23 P1 O23 O23 53(5) 2 . . 12_556 ?
O23 P1 O2 W8 0(2) 12_556 . . 12_556 ?
O23 P1 O2 W8 60(2) 2 . . 10_556 ?
O23 P1 O2 W8 -180(2) 2 . . 11_556 ?
O23 P1 O2 W8 -60(2) 3 . . 10_556 ?
O23 P1 O2 W8 -120(2) 11_556 . . 10_556 ?
O23 P1 O2 W8 60(2) . . . 12_556 ?
O23 P1 O2 W8 -120(2) 12_556 . . 11_556 ?
O23 P1 O2 W8 60(2) 3 . . 11_556 ?
O23 P1 O2 W8 120(2) 10_556 . . 11_556 ?
O23 P1 O2 W8 -120(2) 10_556 . . 12_556 ?
O23 P1 O2 W8 -60(2) 2 . . 12_556 ?
O23 P1 O2 W8 120(2) 12_556 . . 10_556 ?
O23 P1 O2 W8 -180(2) . . . 10_556 ?
O23 P1 O2 W8 0(2) 10_556 . . 10_556 ?
O23 P1 O2 W8 0(2) 11_556 . . 11_556 ?
O23 P1 O2 W8 120(2) 11_556 . . 12_556 ?
O23 P1 O2 W8 -180(2) 3 . . 12_556 ?
O23 P1 O2 W8 -60(2) . . . 11_556 ?
O2 P1 O23 W7 -115(3) 10_556 . . 11_556 ?
O2 P1 O23 W7 -62(3) . . . . ?
O2 P1 O23 W7 118(3) 10_556 . . . ?
O2 P1 O23 W7 65(3) . . . 11_556 ?
O2 P1 O23 O23 -116(2) 10_556 . . 11_556 ?
O2 P1 O23 O23 116(2) 10_556 . . 12_556 ?
O2 P1 O23 O23 -64(2) . . . 12_556 ?
O2 P1 O23 O23 64(2) . . . 11_556 ?
O34 W2 O30 W4 -38(2) 13 . . . ?
O34 W2 O31 W5 15(3) 13 . . . ?
O34 W5 O31 W2 -15(3) 13 . . . ?
O34 W6 O14 W4 38(2) 13 . . 13 ?
O34 W6 O21 W5 -5(3) 13 . . . ?
O34 W6 O1 W2 6(3) 13 . . . ?
O34 P10 O19 W1 -120(2) 13 . . 13 ?
O34 P10 O19 W1 60(2) . . . 13 ?
O34 P10 O19 W3 109(2) 13 . . 13 ?
O34 P10 O19 W3 -71(2) . . . 13 ?
O34 P10 O19 O27 -120.5(19) 13 . . . ?
O34 P10 O19 O27 59.5(19) . . . . ?
O34 P10 O19 O36 108(2) 13 . . . ?
O34 P10 O19 O36 -72(2) . . . . ?
O34 P10 O27 W1 -118(2) . . . 13 ?
O34 P10 O27 W1 62(2) 13 . . 13 ?
O34 P10 O27 W4 -63(2) 13 . . 13 ?
O34 P10 O27 W4 117(2) . . . 13 ?
O34 P10 O27 O19 62.6(19) 13 . . . ?
O34 P10 O27 O19 -117.4(19) . . . . ?
O34 P10 O27 O34 179.996(1) 13 . . . ?
O34 P10 O27 O36 114(2) . . . 13 ?
O34 P10 O27 O36 -66(2) 13 . . 13 ?
O34 P10 O36 W3 -71(2) 13 . . 13 ?
O34 P10 O36 W3 109(2) . . . 13 ?
O34 P10 O36 W4 64(3) 13 . . . ?
O34 P10 O36 W4 -116(3) . . . . ?
O34 P10 O36 O19 109.8(18) . . . . ?
O34 P10 O36 O19 -70.2(18) 13 . . . ?
O34 P10 O36 O27 -119(2) . . . 13 ?
O34 P10 O36 O27 61(2) 13 . . 13 ?
O36 W3 O3 W1 -35(2) 13 . . . ?
O36 W3 O32 W6 12(3) 13 . . . ?
O36 W3 O43 W4 -12(2) 13 . . 13 ?
O36 W4 O30 W2 37(2) . . . . ?
O36 W4 O5 W1 -36.3(19) . . . . ?
O36 P10 O19 W1 -48(3) 13 . . 13 ?
O36 P10 O19 W1 132(3) . . . 13 ?
O36 P10 O19 W3 1.1(18) . . . 13 ?
O36 P10 O19 W3 -178.9(18) 13 . . 13 ?
O36 P10 O19 O27 132(2) . . . . ?
O36 P10 O19 O27 -48(2) 13 . . . ?
O36 P10 O19 O36 180.002(3) 13 . . . ?
O36 P10 O27 W1 128(2) 13 . . 13 ?
O36 P10 O27 W1 -52(2) . . . 13 ?
O36 P10 O27 W4 2.6(19) 13 . . 13 ?
O36 P10 O27 W4 -177.4(19) . . . 13 ?
O36 P10 O27 O19 128(2) 13 . . . ?
O36 P10 O27 O19 -52(2) . . . . ?
O36 P10 O27 O34 66(2) . . . . ?
O36 P10 O27 O34 -114(2) 13 . . . ?
O36 P10 O27 O36 179.997(2) . . . 13 ?
O36 P10 O34 W2 -123(2) . . . 13 ?
O36 P10 O34 W2 57(2) 13 . . 13 ?
O36 P10 O34 W5 112(2) . . . 13 ?
O36 P10 O34 W5 -68(2) 13 . . 13 ?
O36 P10 O34 W6 178.6(19) 13 . . 13 ?
O36 P10 O34 W6 -1.5(19) . . . 13 ?
O36 P10 O34 O27 -123(2) . . . . ?
O36 P10 O34 O27 57(2) 13 . . . ?
O36 O19 O27 W1 -142(2) . . . 13 ?
O36 O19 O27 W4 152(3) . . . 13 ?
O36 O19 O27 P10 38.0(16) . . . . ?
O36 O19 O27 O34 -13(2) . . . . ?
O36 O19 O27 O36 83(3) . . . 13 ?
O36 O27 O34 W2 128(2) 13 . . 13 ?
O36 O27 O34 W5 42(4) 13 . . 13 ?
O36 O27 O34 W6 -147(3) 13 . . 13 ?
O36 O27 O34 P10 -53.1(18) 13 . . . ?

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 2306266'
loop_
_audit_author_name
_audit_author_address
'xiaobing cui'
;jilin university
China
;
_audit_update_record             
;
2023-11-07 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT213_5                   
; 
PROBLEM:  Atom W1              has ADP max/min Ratio .....        5.3 oblate   
RESPONSE:   there is severe disorder in the structure.
;

_vrf_PLAT971_5                   
; 
PROBLEM:  Check Calcd Resid. Dens.  1.32Ang From O56             4.20 eA-3 
RESPONSE: The maximum and minimum residual electron density peaks 
were located very close from the O56 atoms and the identification of O56
is right.
;

_vrf_PLAT972_5                   
; 
PROBLEM: Check Calcd Resid. Dens.  0.85Ang From W8             -6.29 eA-3   
RESPONSE: The maximum and minimum residual electron density peaks 
were located very close from the W8 atoms
;

_vrf_PLAT975_5                   
; 
PROBLEM:  Check Calcd Resid. Dens.  0.99Ang From O2      .       2.31 eA-3    
RESPONSE: The maximum and minimum residual electron density peaks 
were located very close from the O2 atoms and the identification of O2
is right.
;
# end Validation Reply Form

_audit_creation_date             2023-10-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H36 N8 O42 Si W12 Zn2, 2(O)'
_chemical_formula_sum            'C48 H40 N8 O44 Si W12 Zn2'
_chemical_formula_weight         3797.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2370(9)
_cell_length_b                   14.0325(10)
_cell_length_c                   22.9061(15)
_cell_angle_alpha                83.241(2)
_cell_angle_beta                 84.184(2)
_cell_angle_gamma                65.508(2)
_cell_volume                     3548.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    20.143
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.2479
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1434 before and 0.0803 after correction.
The Ratio of minimum to maximum transmission is 0.3327.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.554
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3396
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33027
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.429
_diffrn_reflns_theta_min         2.302
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11640
_reflns_number_total             12921
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         4.029
_refine_diff_density_min         -6.109
_refine_diff_density_rms         0.544
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         12921
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0863P)²+48.4563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1432
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O12) \\sim Ueq, Uanis(O28) \\sim Ueq, Uanis(Si28) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(O8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O61) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C68) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C21) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C49) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C66) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C42)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C15(H15), C17(H17),
 C21(H21), C22(H22), C24(H24), C25(H25), C28(H28), C30(H30), C31(H31), C32(H32),
  C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C49(H49), C52(H52),
 C54(H54), C58(H58), C66(H66), C68(H68), C69(H69), C71(H71), C72(H72), C74(H74),
  C79(H79)
3.b X=CH2 refined with riding coordinates:
 O42(H42A,H42B), O57(H57A,H57B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.80391(4) -0.04975(3) 0.33566(2) 0.01353(12) Uani 1 1 d . . . . .
W2 W 0.72893(4) -0.00973(4) 0.19499(2) 0.01491(12) Uani 1 1 d . . . . .
W5 W 0.77455(5) 0.21371(4) 0.11696(2) 0.01923(13) Uani 1 1 d . . . . .
W6 W 0.92404(4) 0.25606(4) 0.30897(2) 0.01528(12) Uani 1 1 d . . . . .
W8 W 0.96851(4) 0.02590(4) 0.22753(2) 0.01604(12) Uani 1 1 d . . . . .
W9 W 0.75977(4) 0.17964(4) 0.41452(2) 0.01464(12) Uani 1 1 d . . . . .
W14 W 0.73430(5) 0.41819(4) 0.19130(2) 0.01881(13) Uani 1 1 d . . . . .
W16 W 0.64815(4) 0.42426(4) 0.34735(2) 0.01782(13) Uani 1 1 d . . . . .
W19 W 0.38117(4) 0.38009(4) 0.31215(2) 0.01873(13) Uani 1 1 d . . . . .
W22 W 0.49310(5) 0.38275(4) 0.15805(2) 0.02031(13) Uani 1 1 d . . . . .
W23 W 0.49795(4) 0.13537(4) 0.37983(2) 0.01661(13) Uani 1 1 d . . . . .
W24 W 0.41765(4) 0.17715(4) 0.23961(2) 0.01788(13) Uani 1 1 d . . . . .
Zn26 Zn 0.84914(13) -0.22158(11) 0.09011(6) 0.0199(3) Uani 1 1 d . . . . .
Zn30 Zn 0.81101(13) 0.21559(12) 0.56916(7) 0.0218(3) Uani 1 1 d . . . . .
Si28 Si 0.6774(2) 0.2099(2) 0.26899(13) 0.0073(6) Uani 1 1 d . U . . .
O2 O 0.3158(7) 0.3037(6) 0.2719(4) 0.0202(18) Uani 1 1 d . . . . .
O4 O 0.7285(8) -0.1008(6) 0.1500(4) 0.0200(18) Uani 1 1 d . . . . .
O5 O 0.9011(7) -0.0487(6) 0.1878(3) 0.0144(16) Uani 1 1 d . . . . .
O8 O 0.5433(7) 0.2205(6) 0.2915(4) 0.0146(16) Uani 1 1 d . U . . .
O9 O 0.9724(8) 0.1250(7) 0.2756(4) 0.0205(18) Uani 1 1 d . . . . .
O12 O 0.7628(6) 0.0880(6) 0.2596(3) 0.0114(15) Uani 1 1 d . U . . .
O13 O 0.8704(8) 0.3262(7) 0.2336(4) 0.0185(18) Uani 1 1 d . . . . .
O14 O 0.6373(7) 0.0166(7) 0.3577(4) 0.0180(17) Uani 1 1 d . . . . .
O16 O 0.8229(7) 0.0457(6) 0.3835(4) 0.0175(17) Uani 1 1 d . . . . .
O20 O 0.9070(8) 0.1926(7) 0.3863(4) 0.0222(19) Uani 1 1 d . . . . .
O21 O 0.7314(7) 0.2503(6) 0.3182(3) 0.0159(17) Uani 1 1 d . . . . .
O24 O 0.9552(7) -0.0635(7) 0.2959(4) 0.0197(18) Uani 1 1 d . . . . .
O27 O 0.6514(8) 0.4585(7) 0.2649(4) 0.0199(18) Uani 1 1 d . . . . .
O28 O 0.6708(7) 0.2815(6) 0.2066(4) 0.0170(17) Uani 1 1 d . U . . .
O29 O 0.6812(8) 0.3286(7) 0.4169(4) 0.0209(18) Uani 1 1 d . . . . .
O30 O 0.4994(7) 0.4123(7) 0.3425(4) 0.0211(18) Uani 1 1 d . . . . .
O32 O 0.7880(8) 0.1458(7) 0.4878(4) 0.0234(19) Uani 1 1 d . . . . .
O34 O 0.3864(8) 0.2789(7) 0.3773(4) 0.0229(19) Uani 1 1 d . . . . .
O35 O 0.6067(7) 0.1761(7) 0.4142(4) 0.0177(17) Uani 1 1 d . . . . .
O40 O 0.7617(8) -0.0949(7) 0.2682(4) 0.0224(19) Uani 1 1 d . . . . .
O41 O 0.5653(8) 0.0592(6) 0.2183(4) 0.0191(18) Uani 1 1 d . . . . .
O42 O 0.9965(9) -0.1816(8) 0.1044(4) 0.031(2) Uani 1 1 d . . . . .
H42A H 1.012051 -0.131377 0.078936 0.046 Uiso 1 1 calc R U . . .
H42B H 1.044431 -0.214635 0.136045 0.046 Uiso 1 1 calc R U . . .
O43 O 0.4166(7) 0.1127(7) 0.3191(4) 0.0229(19) Uani 1 1 d . . . . .
O44 O 0.4258(8) 0.4230(7) 0.2335(4) 0.0223(19) Uani 1 1 d . . . . .
O47 O 0.8186(8) 0.3848(7) 0.3390(4) 0.0226(19) Uani 1 1 d . . . . .
O50 O 0.9064(8) 0.1337(7) 0.1645(4) 0.0216(19) Uani 1 1 d . . . . .
O52 O 1.1169(8) -0.0378(7) 0.2068(4) 0.028(2) Uani 1 1 d . . . . .
O54 O 0.4393(8) 0.0841(7) 0.4395(4) 0.027(2) Uani 1 1 d . . . . .
O56 O 0.8025(8) 0.3336(8) 0.1259(4) 0.025(2) Uani 1 1 d . . . . .
O57 O 0.9016(8) 0.0534(7) 0.6007(4) 0.026(2) Uani 1 1 d . . . . .
H57A H 0.981372 0.015246 0.588414 0.039 Uiso 1 1 calc R U . . .
H57B H 0.861101 0.021275 0.626692 0.039 Uiso 1 1 calc R U . . .
O59 O 0.8495(8) -0.1653(7) 0.3786(4) 0.0237(19) Uani 1 1 d . . . . .
O61 O 0.7175(7) 0.1051(6) 0.1401(4) 0.0170(17) Uani 1 1 d . U . . .
O62 O 0.2518(9) 0.4827(8) 0.3319(5) 0.031(2) Uani 1 1 d . . . . .
O66 O 0.7735(9) 0.5188(7) 0.1673(4) 0.028(2) Uani 1 1 d . . . . .
O68 O 0.4586(8) 0.2621(7) 0.1777(4) 0.0210(19) Uani 1 1 d . . . . .
O69 O 0.8341(9) 0.1861(8) 0.0469(4) 0.032(2) Uani 1 1 d . . . . .
O71 O 0.5983(8) 0.5422(7) 0.3764(5) 0.029(2) Uani 1 1 d . . . . .
O76 O 1.0593(8) 0.2624(7) 0.3108(4) 0.0228(19) Uani 1 1 d . . . . .
O77 O 0.3809(9) 0.4612(8) 0.1133(5) 0.035(2) Uani 1 1 d . . . . .
O78 O 0.6148(8) 0.3004(7) 0.1012(5) 0.029(2) Uani 1 1 d . . . . .
O79 O 0.5809(8) 0.4681(7) 0.1570(4) 0.0230(19) Uani 1 1 d . . . . .
O80 O 0.3166(9) 0.1446(8) 0.2093(5) 0.032(2) Uani 1 1 d . . . . .
N2 N 0.8900(9) -0.3301(8) 0.1660(4) 0.018(2) Uani 1 1 d . . . . .
N11 N 0.9854(10) -0.3579(8) 0.0536(4) 0.019(2) Uani 1 1 d . . . . .
N12 N 0.9627(9) 0.2162(8) 0.5177(4) 0.018(2) Uani 1 1 d . . . . .
N13 N 0.6904(9) -0.2294(8) 0.0625(5) 0.020(2) Uani 1 1 d . . . . .
N16 N 0.7982(10) 0.2607(8) 0.6559(5) 0.023(2) Uani 1 1 d . . . . .
N17 N 0.6443(10) 0.2095(9) 0.6013(5) 0.022(2) Uani 1 1 d . . . . .
N24 N 0.8091(10) -0.1112(9) 0.0151(5) 0.026(2) Uani 1 1 d . . . . .
N25 N 0.7481(10) 0.3785(9) 0.5338(5) 0.024(2) Uani 1 1 d . . . . .
C1 C 0.5516(13) -0.1658(12) -0.0155(6) 0.028(3) Uani 1 1 d . . . . .
C2 C 1.1641(14) -0.6202(13) 0.1291(8) 0.042(4) Uani 1 1 d . . . . .
H2 H 1.224733 -0.684820 0.120639 0.050 Uiso 1 1 calc R U . . .
C6 C 1.1589(14) 0.1414(15) 0.4694(8) 0.043(4) Uani 1 1 d . . . . .
H6 H 1.229185 0.082205 0.462529 0.051 Uiso 1 1 calc R U . . .
C7 C 1.1472(14) 0.2392(14) 0.4439(7) 0.040(4) Uani 1 1 d . . . . .
H7 H 1.210005 0.246898 0.420233 0.048 Uiso 1 1 calc R U . . .
C8 C 1.0199(15) 0.4300(13) 0.4269(7) 0.037(4) Uani 1 1 d . . . . .
H8 H 1.078534 0.440780 0.401331 0.045 Uiso 1 1 calc R U . . .
C9 C 0.7075(17) 0.5798(13) 0.4886(8) 0.044(4) Uani 1 1 d . . . . .
H9 H 0.692830 0.648714 0.474558 0.053 Uiso 1 1 calc R U . . .
C10 C 0.6194(16) 0.5599(12) 0.5219(7) 0.040(4) Uani 1 1 d . . . . .
H10 H 0.544541 0.613670 0.529668 0.048 Uiso 1 1 calc R U . . .
C14 C 1.0215(11) -0.5073(10) 0.1997(5) 0.019(3) Uani 1 1 d . . . . .
C15 C 1.1134(11) -0.6043(9) 0.1843(7) 0.025(3) Uani 1 1 d . . . . .
H15 H 1.140026 -0.659450 0.213414 0.030 Uiso 1 1 calc R U . . .
C17 C 0.9737(14) -0.4892(11) 0.2570(6) 0.031(3) Uani 1 1 d . . . . .
H17 H 1.003488 -0.540721 0.287740 0.038 Uiso 1 1 calc R U . . .
C21 C 0.8391(12) -0.3140(11) 0.2196(6) 0.025(3) Uani 1 1 d . U . . .
H21 H 0.775028 -0.250258 0.226276 0.030 Uiso 1 1 calc R U . . .
C22 C 0.6339(14) -0.2880(11) 0.0865(6) 0.032(3) Uani 1 1 d . U . . .
H22 H 0.660153 -0.328279 0.121598 0.038 Uiso 1 1 calc R U . . .
C24 C 0.8531(17) 0.3086(14) 0.7416(8) 0.048(4) Uani 1 1 d . . . . .
H24 H 0.908601 0.324159 0.758853 0.057 Uiso 1 1 calc R U . . .
C25 C 0.501(2) 0.240(2) 0.7526(8) 0.070(7) Uani 1 1 d . . . . .
H25 H 0.437579 0.231511 0.774951 0.084 Uiso 1 1 calc R U . . .
C26 C 0.5200(15) 0.2160(14) 0.6902(7) 0.041(4) Uani 1 1 d . . . . .
C27 C 0.8352(12) 0.3987(10) 0.5006(6) 0.022(3) Uani 1 1 d . . . . .
C28 C 0.4467(13) 0.1863(14) 0.6617(8) 0.041(4) Uani 1 1 d . . . . .
H28 H 0.378552 0.181501 0.681328 0.049 Uiso 1 1 calc R U . . .
C30 C 0.9148(16) 0.5118(13) 0.4390(7) 0.040(4) Uani 1 1 d . . . . .
H30 H 0.904138 0.578948 0.423121 0.047 Uiso 1 1 calc R U . . .
C31 C 0.8805(15) -0.3926(11) 0.2675(7) 0.036(4) Uani 1 1 d . . . . .
H31 H 0.845475 -0.379263 0.305360 0.044 Uiso 1 1 calc R U . . .
C32 C 1.1291(14) -0.4623(12) -0.0169(6) 0.031(3) Uani 1 1 d . . . . .
H32 H 1.161604 -0.468619 -0.055477 0.037 Uiso 1 1 calc R U . . .
C34 C 0.9779(10) -0.4228(9) 0.1555(6) 0.016(2) Uani 1 1 d . . . . .
C37 C 1.0297(11) -0.4392(9) 0.0963(6) 0.019(3) Uani 1 1 d . . . . .
C39 C 0.8708(14) 0.2872(11) 0.6822(7) 0.032(3) Uani 1 1 d . . . . .
H39 H 0.937071 0.291938 0.660513 0.038 Uiso 1 1 calc R U . . .
C40 C 1.1737(13) -0.5457(12) 0.0259(7) 0.034(3) Uani 1 1 d . . . . .
H40 H 1.237050 -0.607933 0.016098 0.040 Uiso 1 1 calc R U . . .
C41 C 0.8665(15) -0.0542(13) -0.0090(7) 0.040(4) Uani 1 1 d . U . . .
H41 H 0.932395 -0.057769 0.009499 0.048 Uiso 1 1 calc R U . . .
C42 C 0.5718(15) -0.0413(14) -0.0918(6) 0.042(4) Uani 1 1 d . U . . .
H42 H 0.545710 0.000874 -0.126440 0.050 Uiso 1 1 calc R U . . .
C43 C 0.9497(12) 0.3128(10) 0.4916(6) 0.023(3) Uani 1 1 d . . . . .
C44 C 0.5360(14) -0.2927(13) 0.0615(7) 0.035(4) Uani 1 1 d . . . . .
H44 H 0.499252 -0.335342 0.079940 0.042 Uiso 1 1 calc R U . . .
C45 C 1.1231(11) -0.5359(10) 0.0840(6) 0.023(3) Uani 1 1 d . . . . .
C46 C 0.7131(11) -0.1060(10) -0.0137(6) 0.022(3) Uani 1 1 d . . . . .
C49 C 0.4955(14) -0.2343(12) 0.0103(7) 0.037(3) Uani 1 1 d . U . . .
H49 H 0.433008 -0.238499 -0.007684 0.044 Uiso 1 1 calc R U . . .
C52 C 1.0642(13) 0.1321(13) 0.5058(7) 0.034(4) Uani 1 1 d . . . . .
H52 H 1.071762 0.065943 0.522104 0.041 Uiso 1 1 calc R U . . .
C53 C 0.6980(12) 0.2555(11) 0.6876(6) 0.026(3) Uani 1 1 d . . . . .
C54 C 0.5151(15) -0.0999(14) -0.0690(7) 0.044(4) Uani 1 1 d . . . . .
H54 H 0.450638 -0.098691 -0.087863 0.052 Uiso 1 1 calc R U . . .
C55 C 0.6505(12) -0.1688(10) 0.0119(6) 0.026(3) Uani 1 1 d . . . . .
C57 C 0.6734(14) -0.0399(12) -0.0650(6) 0.033(3) Uani 1 1 d . . . . .
C58 C 0.4755(14) 0.1641(13) 0.6043(8) 0.041(4) Uani 1 1 d . . . . .
H58 H 0.431514 0.138068 0.585110 0.049 Uiso 1 1 calc R U . . .
C59 C 1.0416(13) 0.3249(12) 0.4539(7) 0.031(3) Uani 1 1 d . . . . .
C62 C 0.6199(12) 0.2276(10) 0.6588(6) 0.026(3) Uani 1 1 d . . . . .
C65 C 0.6743(15) 0.2807(13) 0.7468(8) 0.042(4) Uani 1 1 d . . . . .
C66 C 1.0351(13) -0.3694(11) -0.0010(5) 0.025(3) Uani 1 1 d . U . . .
H66 H 1.006085 -0.313411 -0.029523 0.029 Uiso 1 1 calc R U . . .
C68 C 0.7398(16) 0.0185(14) -0.0879(8) 0.045(4) Uani 1 1 d . U . . .
H68 H 0.717761 0.062449 -0.122340 0.054 Uiso 1 1 calc R U . . .
C69 C 0.8350(18) 0.0108(15) -0.0604(8) 0.055(5) Uani 1 1 d . . . . .
H69 H 0.879487 0.048917 -0.075655 0.066 Uiso 1 1 calc R U . . .
C71 C 0.7553(17) 0.3064(13) 0.7734(8) 0.047(4) Uani 1 1 d . . . . .
H71 H 0.741783 0.321799 0.812582 0.056 Uiso 1 1 calc R U . . .
C72 C 0.5693(19) 0.272(2) 0.7780(8) 0.070(7) Uani 1 1 d . . . . .
H72 H 0.549909 0.290145 0.816715 0.083 Uiso 1 1 calc R U . . .
C74 C 0.5724(14) 0.1812(13) 0.5747(7) 0.035(3) Uani 1 1 d . . . . .
H74 H 0.587050 0.172438 0.534591 0.042 Uiso 1 1 calc R U . . .
C77 C 0.8211(14) 0.4985(12) 0.4748(6) 0.033(3) Uani 1 1 d . . . . .
C79 C 0.6444(13) 0.4579(12) 0.5437(7) 0.035(4) Uani 1 1 d . . . . .
H79 H 0.584674 0.444241 0.566768 0.042 Uiso 1 1 calc R U . . .
O1W O 0.2359(11) 0.6882(10) 0.0713(6) 0.053(3) Uani 1 1 d . . . . .
O2W O 0.2393(11) 0.0201(11) 0.3247(7) 0.071(5) 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 O12 2.368(8) . ?
W1 O14 1.899(8) . ?
W1 O16 1.924(8) . ?
W1 O24 1.923(9) . ?
W1 O40 1.928(9) . ?
W1 O59 1.701(9) . ?
W2 O4 1.735(8) . ?
W2 O5 1.940(8) . ?
W2 O12 2.306(7) . ?
W2 O40 1.916(9) . ?
W2 O41 1.878(9) . ?
W2 O61 1.889(8) . ?
W5 O28 2.379(8) . ?
W5 O50 1.902(9) . ?
W5 O56 1.887(9) . ?
W5 O61 1.925(8) . ?
W5 O69 1.712(10) . ?
W5 O78 1.871(10) . ?
W6 O9 1.911(9) . ?
W6 O13 1.916(8) . ?
W6 O20 1.919(9) . ?
W6 O21 2.379(8) . ?
W6 O47 1.893(9) . ?
W6 O76 1.699(9) . ?
W8 O5 1.922(8) . ?
W8 O9 1.891(9) . ?
W8 O12 2.365(7) . ?
W8 O24 1.926(9) . ?
W8 O50 1.925(9) . ?
W8 O52 1.703(9) . ?
W9 O16 1.906(8) . ?
W9 O20 1.925(9) . ?
W9 O21 2.308(8) . ?
W9 O29 1.910(8) . ?
W9 O32 1.719(9) . ?
W9 O35 1.895(8) . ?
W14 O13 1.906(8) . ?
W14 O27 1.896(9) . ?
W14 O28 2.329(8) . ?
W14 O56 1.921(10) . ?
W14 O66 1.688(8) . ?
W14 O79 1.927(8) . ?
W16 O21 2.372(8) . ?
W16 O27 1.893(8) . ?
W16 O29 1.919(8) . ?
W16 O30 1.912(8) . ?
W16 O47 1.918(8) . ?
W16 O71 1.701(9) . ?
W19 O2 1.932(9) . ?
W19 O8 2.356(8) . ?
W19 O30 1.897(8) . ?
W19 O34 1.922(8) . ?
W19 O44 1.930(8) . ?
W19 O62 1.704(9) . ?
W22 O28 2.354(8) . ?
W22 O44 1.881(9) . ?
W22 O68 1.903(8) . ?
W22 O77 1.707(9) . ?
W22 O78 1.945(10) . ?
W22 O79 1.909(8) . ?
W23 O8 2.363(8) . ?
W23 O14 1.900(8) . ?
W23 O34 1.905(8) . ?
W23 O35 1.915(8) . ?
W23 O43 1.916(9) . ?
W23 O54 1.702(9) . ?
W24 O2 1.882(9) . ?
W24 O8 2.337(8) . ?
W24 O41 1.943(9) . ?
W24 O43 1.937(9) . ?
W24 O68 1.907(8) . ?
W24 O80 1.715(9) . ?
Zn26 O4 2.236(9) . ?
Zn26 O42 2.163(9) . ?
Zn26 N2 2.124(10) . ?
Zn26 N11 2.143(11) . ?
Zn26 N13 2.151(10) . ?
Zn26 N24 2.122(11) . ?
Zn30 O32 2.298(9) . ?
Zn30 O57 2.149(9) . ?
Zn30 N12 2.098(10) . ?
Zn30 N16 2.127(11) . ?
Zn30 N17 2.130(11) . ?
Zn30 N25 2.169(11) . ?
Si28 O8 1.620(8) . ?
Si28 O12 1.620(8) . ?
Si28 O21 1.625(8) . ?
Si28 O28 1.636(9) . ?
O42 H42A 0.9300 . ?
O42 H42B 0.9300 . ?
O57 H57A 0.9300 . ?
O57 H57B 0.9300 . ?
N2 C21 1.320(18) . ?
N2 C34 1.329(16) . ?
N11 C37 1.373(15) . ?
N11 C66 1.331(17) . ?
N12 C43 1.368(16) . ?
N12 C52 1.342(19) . ?
N13 C22 1.321(17) . ?
N13 C55 1.357(16) . ?
N16 C39 1.314(18) . ?
N16 C53 1.385(17) . ?
N17 C62 1.350(18) . ?
N17 C74 1.326(18) . ?
N24 C41 1.311(18) . ?
N24 C46 1.378(17) . ?
N25 C27 1.353(17) . ?
N25 C79 1.316(18) . ?
C1 C49 1.44(2) . ?
C1 C54 1.44(2) . ?
C1 C55 1.403(19) . ?
C2 H2 0.9300 . ?
C2 C15 1.35(2) . ?
C2 C45 1.43(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.38(2) . ?
C6 C52 1.40(2) . ?
C7 H7 0.9300 . ?
C7 C59 1.37(2) . ?
C8 H8 0.9300 . ?
C8 C30 1.35(2) . ?
C8 C59 1.46(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.36(2) . ?
C9 C77 1.42(2) . ?
C10 H10 0.9300 . ?
C10 C79 1.38(2) . ?
C14 C15 1.416(18) . ?
C14 C17 1.39(2) . ?
C14 C34 1.420(16) . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C17 C31 1.39(2) . ?
C21 H21 0.9300 . ?
C21 C31 1.430(19) . ?
C22 H22 0.9300 . ?
C22 C44 1.41(2) . ?
C24 H24 0.9300 . ?
C24 C39 1.40(2) . ?
C24 C71 1.35(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.48(3) . ?
C25 C72 1.31(3) . ?
C26 C28 1.38(2) . ?
C26 C62 1.41(2) . ?
C27 C43 1.434(19) . ?
C27 C77 1.402(19) . ?
C28 H28 0.9300 . ?
C28 C58 1.37(3) . ?
C30 H30 0.9300 . ?
C30 C77 1.40(2) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C40 1.39(2) . ?
C32 C66 1.39(2) . ?
C34 C37 1.439(19) . ?
C37 C45 1.402(18) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C40 C45 1.41(2) . ?
C41 H41 0.9300 . ?
C41 C69 1.38(2) . ?
C42 H42 0.9300 . ?
C42 C54 1.31(2) . ?
C42 C57 1.45(2) . ?
C43 C59 1.401(19) . ?
C44 H44 0.9300 . ?
C44 C49 1.36(2) . ?
C46 C55 1.433(19) . ?
C46 C57 1.400(18) . ?
C49 H49 0.9300 . ?
C52 H52 0.9300 . ?
C53 C62 1.42(2) . ?
C53 C65 1.41(2) . ?
C54 H54 0.9300 . ?
C57 C68 1.40(2) . ?
C58 H58 0.9300 . ?
C58 C74 1.40(2) . ?
C65 C71 1.40(2) . ?
C65 C72 1.45(3) . ?
C66 H66 0.9300 . ?
C68 H68 0.9300 . ?
C68 C69 1.34(3) . ?
C69 H69 0.9300 . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C74 H74 0.9300 . ?
C79 H79 0.9300 . ?

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
O14 W1 O12 85.2(3) . . ?
O14 W1 O16 85.7(4) . . ?
O14 W1 O24 157.1(4) . . ?
O14 W1 O40 88.4(4) . . ?
O16 W1 O12 85.6(3) . . ?
O16 W1 O40 157.5(4) . . ?
O24 W1 O12 72.6(3) . . ?
O24 W1 O16 86.9(4) . . ?
O24 W1 O40 90.2(4) . . ?
O40 W1 O12 72.2(3) . . ?
O59 W1 O12 167.8(4) . . ?
O59 W1 O14 103.0(4) . . ?
O59 W1 O16 103.8(4) . . ?
O59 W1 O24 99.8(4) . . ?
O59 W1 O40 98.7(4) . . ?
O4 W2 O5 96.6(4) . . ?
O4 W2 O12 169.6(3) . . ?
O4 W2 O40 99.7(4) . . ?
O4 W2 O41 102.5(4) . . ?
O4 W2 O61 102.1(4) . . ?
O5 W2 O12 74.8(3) . . ?
O40 W2 O5 84.5(3) . . ?
O40 W2 O12 73.9(3) . . ?
O41 W2 O5 160.9(3) . . ?
O41 W2 O12 86.1(3) . . ?
O41 W2 O40 91.8(4) . . ?
O41 W2 O61 90.3(4) . . ?
O61 W2 O5 86.0(3) . . ?
O61 W2 O12 83.5(3) . . ?
O61 W2 O40 157.1(3) . . ?
O50 W5 O28 85.0(3) . . ?
O50 W5 O61 86.7(3) . . ?
O56 W5 O28 73.0(3) . . ?
O56 W5 O50 88.2(4) . . ?
O56 W5 O61 156.2(4) . . ?
O61 W5 O28 83.4(3) . . ?
O69 W5 O28 170.0(4) . . ?
O69 W5 O50 103.5(4) . . ?
O69 W5 O56 101.6(4) . . ?
O69 W5 O61 102.3(4) . . ?
O69 W5 O78 100.0(5) . . ?
O78 W5 O28 71.9(4) . . ?
O78 W5 O50 156.4(4) . . ?
O78 W5 O56 89.8(4) . . ?
O78 W5 O61 85.8(4) . . ?
O9 W6 O13 88.5(4) . . ?
O9 W6 O20 91.2(4) . . ?
O9 W6 O21 83.4(3) . . ?
O13 W6 O20 155.1(4) . . ?
O13 W6 O21 82.4(3) . . ?
O20 W6 O21 72.8(3) . . ?
O47 W6 O9 158.1(4) . . ?
O47 W6 O13 85.1(4) . . ?
O47 W6 O20 85.9(4) . . ?
O47 W6 O21 75.0(3) . . ?
O76 W6 O9 100.6(4) . . ?
O76 W6 O13 102.8(4) . . ?
O76 W6 O20 101.7(4) . . ?
O76 W6 O21 173.4(4) . . ?
O76 W6 O47 101.3(4) . . ?
O5 W8 O12 73.7(3) . . ?
O5 W8 O24 84.6(3) . . ?
O5 W8 O50 84.2(3) . . ?
O9 W8 O5 158.2(4) . . ?
O9 W8 O12 84.6(3) . . ?
O9 W8 O24 91.0(4) . . ?
O9 W8 O50 91.0(4) . . ?
O24 W8 O12 72.7(3) . . ?
O50 W8 O12 82.2(3) . . ?
O50 W8 O24 154.5(4) . . ?
O52 W8 O5 100.3(4) . . ?
O52 W8 O9 101.5(4) . . ?
O52 W8 O12 171.1(4) . . ?
O52 W8 O24 100.6(4) . . ?
O52 W8 O50 103.9(4) . . ?
O16 W9 O20 88.2(4) . . ?
O16 W9 O21 86.3(3) . . ?
O16 W9 O29 159.3(4) . . ?
O20 W9 O21 74.4(3) . . ?
O29 W9 O20 89.8(4) . . ?
O29 W9 O21 73.3(3) . . ?
O32 W9 O16 102.0(4) . . ?
O32 W9 O20 99.1(4) . . ?
O32 W9 O21 169.5(4) . . ?
O32 W9 O29 98.7(4) . . ?
O32 W9 O35 100.7(4) . . ?
O35 W9 O16 86.3(3) . . ?
O35 W9 O20 160.2(4) . . ?
O35 W9 O21 86.2(3) . . ?
O35 W9 O29 88.7(4) . . ?
O13 W14 O28 85.8(3) . . ?
O13 W14 O56 88.0(4) . . ?
O13 W14 O79 158.8(3) . . ?
O27 W14 O13 87.7(4) . . ?
O27 W14 O28 84.9(3) . . ?
O27 W14 O56 158.4(4) . . ?
O27 W14 O79 88.6(4) . . ?
O56 W14 O28 73.6(3) . . ?
O56 W14 O79 87.7(4) . . ?
O66 W14 O13 101.5(4) . . ?
O66 W14 O27 102.9(4) . . ?
O66 W14 O28 169.4(4) . . ?
O66 W14 O56 98.7(4) . . ?
O66 W14 O79 99.7(4) . . ?
O79 W14 O28 73.1(3) . . ?
O27 W16 O21 82.3(3) . . ?
O27 W16 O29 153.9(4) . . ?
O27 W16 O30 88.9(4) . . ?
O27 W16 O47 85.4(4) . . ?
O29 W16 O21 71.7(3) . . ?
O30 W16 O21 82.9(3) . . ?
O30 W16 O29 90.3(4) . . ?
O30 W16 O47 157.5(4) . . ?
O47 W16 O21 74.7(3) . . ?
O47 W16 O29 85.5(4) . . ?
O71 W16 O21 172.5(4) . . ?
O71 W16 O27 104.2(4) . . ?
O71 W16 O29 101.6(4) . . ?
O71 W16 O30 100.6(4) . . ?
O71 W16 O47 101.9(4) . . ?
O2 W19 O8 73.8(3) . . ?
O30 W19 O2 158.2(4) . . ?
O30 W19 O8 84.6(3) . . ?
O30 W19 O34 92.6(4) . . ?
O30 W19 O44 90.0(4) . . ?
O34 W19 O2 84.2(4) . . ?
O34 W19 O8 72.6(3) . . ?
O34 W19 O44 154.1(4) . . ?
O44 W19 O2 83.9(4) . . ?
O44 W19 O8 82.1(3) . . ?
O62 W19 O2 100.0(4) . . ?
O62 W19 O8 170.4(4) . . ?
O62 W19 O30 101.8(4) . . ?
O62 W19 O34 99.8(4) . . ?
O62 W19 O44 104.8(4) . . ?
O44 W22 O28 84.9(3) . . ?
O44 W22 O68 86.4(4) . . ?
O44 W22 O78 155.8(4) . . ?
O44 W22 O79 89.6(4) . . ?
O68 W22 O28 84.1(3) . . ?
O68 W22 O78 86.6(4) . . ?
O68 W22 O79 156.8(4) . . ?
O77 W22 O28 169.7(4) . . ?
O77 W22 O44 102.9(5) . . ?
O77 W22 O68 103.0(4) . . ?
O77 W22 O78 101.3(5) . . ?
O77 W22 O79 100.2(4) . . ?
O78 W22 O28 71.4(4) . . ?
O79 W22 O28 72.8(3) . . ?
O79 W22 O78 87.8(4) . . ?
O14 W23 O8 85.0(3) . . ?
O14 W23 O34 157.1(4) . . ?
O14 W23 O35 85.5(4) . . ?
O14 W23 O43 88.4(4) . . ?
O34 W23 O8 72.7(3) . . ?
O34 W23 O35 87.8(4) . . ?
O34 W23 O43 89.7(4) . . ?
O35 W23 O8 85.3(3) . . ?
O35 W23 O43 158.0(4) . . ?
O43 W23 O8 73.0(3) . . ?
O54 W23 O8 169.6(4) . . ?
O54 W23 O14 102.2(4) . . ?
O54 W23 O34 100.6(4) . . ?
O54 W23 O35 102.5(4) . . ?
O54 W23 O43 99.4(4) . . ?
O2 W24 O8 75.2(3) . . ?
O2 W24 O41 159.1(3) . . ?
O2 W24 O43 85.5(4) . . ?
O2 W24 O68 86.5(4) . . ?
O41 W24 O8 84.1(3) . . ?
O43 W24 O8 73.3(3) . . ?
O43 W24 O41 90.8(4) . . ?
O68 W24 O8 82.3(3) . . ?
O68 W24 O41 88.5(4) . . ?
O68 W24 O43 155.5(4) . . ?
O80 W24 O2 101.6(4) . . ?
O80 W24 O8 173.3(4) . . ?
O80 W24 O41 99.3(4) . . ?
O80 W24 O43 100.8(4) . . ?
O80 W24 O68 103.5(4) . . ?
O42 Zn26 O4 89.8(3) . . ?
N2 Zn26 O4 86.9(4) . . ?
N2 Zn26 O42 90.2(4) . . ?
N2 Zn26 N11 79.2(4) . . ?
N2 Zn26 N13 102.4(4) . . ?
N11 Zn26 O4 165.1(3) . . ?
N11 Zn26 O42 85.1(4) . . ?
N11 Zn26 N13 100.3(4) . . ?
N13 Zn26 O4 87.7(4) . . ?
N13 Zn26 O42 167.0(4) . . ?
N24 Zn26 O4 92.5(4) . . ?
N24 Zn26 O42 89.0(4) . . ?
N24 Zn26 N2 178.9(4) . . ?
N24 Zn26 N11 101.4(4) . . ?
N24 Zn26 N13 78.4(4) . . ?
O57 Zn30 O32 83.3(3) . . ?
O57 Zn30 N25 170.8(4) . . ?
N12 Zn30 O32 81.3(4) . . ?
N12 Zn30 O57 93.1(4) . . ?
N12 Zn30 N16 114.2(4) . . ?
N12 Zn30 N17 165.9(4) . . ?
N12 Zn30 N25 78.3(4) . . ?
N16 Zn30 O32 163.5(4) . . ?
N16 Zn30 O57 90.1(4) . . ?
N16 Zn30 N17 79.7(4) . . ?
N16 Zn30 N25 90.7(4) . . ?
N17 Zn30 O32 85.0(4) . . ?
N17 Zn30 O57 89.0(4) . . ?
N17 Zn30 N25 100.1(4) . . ?
N25 Zn30 O32 98.2(4) . . ?
O8 Si28 O21 109.2(4) . . ?
O8 Si28 O28 109.3(4) . . ?
O12 Si28 O8 109.3(4) . . ?
O12 Si28 O21 109.5(4) . . ?
O12 Si28 O28 109.6(4) . . ?
O21 Si28 O28 109.9(4) . . ?
W24 O2 W19 120.6(4) . . ?
W2 O4 Zn26 141.9(5) . . ?
W8 O5 W2 119.7(4) . . ?
W19 O8 W23 91.2(3) . . ?
W24 O8 W19 89.8(3) . . ?
W24 O8 W23 91.6(3) . . ?
Si28 O8 W19 124.2(4) . . ?
Si28 O8 W23 124.2(4) . . ?
Si28 O8 W24 125.5(4) . . ?
W8 O9 W6 158.7(5) . . ?
W2 O12 W1 91.9(3) . . ?
W2 O12 W8 91.2(3) . . ?
W8 O12 W1 91.3(3) . . ?
Si28 O12 W1 123.8(4) . . ?
Si28 O12 W2 124.5(4) . . ?
Si28 O12 W8 124.2(4) . . ?
W14 O13 W6 144.9(5) . . ?
W1 O14 W23 151.9(5) . . ?
W9 O16 W1 149.3(4) . . ?
W6 O20 W9 121.3(4) . . ?
W9 O21 W6 91.3(3) . . ?
W9 O21 W16 91.9(3) . . ?
W16 O21 W6 88.7(3) . . ?
Si28 O21 W6 124.6(5) . . ?
Si28 O21 W9 125.3(4) . . ?
Si28 O21 W16 124.6(4) . . ?
W1 O24 W8 123.2(4) . . ?
W16 O27 W14 146.0(5) . . ?
W14 O28 W5 90.5(3) . . ?
W14 O28 W22 91.7(3) . . ?
W22 O28 W5 91.4(3) . . ?
Si28 O28 W5 124.2(4) . . ?
Si28 O28 W14 124.4(4) . . ?
Si28 O28 W22 124.7(4) . . ?
W9 O29 W16 122.9(5) . . ?
W19 O30 W16 159.3(5) . . ?
W9 O32 Zn30 140.5(5) . . ?
W23 O34 W19 123.5(5) . . ?
W9 O35 W23 150.4(5) . . ?
W2 O40 W1 121.8(4) . . ?
W2 O41 W24 156.4(5) . . ?
Zn26 O42 H42A 120.0 . . ?
Zn26 O42 H42B 120.0 . . ?
H42A O42 H42B 120.0 . . ?
W23 O43 W24 121.8(5) . . ?
W22 O44 W19 147.2(5) . . ?
W6 O47 W16 121.2(5) . . ?
W5 O50 W8 146.9(5) . . ?
W5 O56 W14 122.8(5) . . ?
Zn30 O57 H57A 120.0 . . ?
Zn30 O57 H57B 120.0 . . ?
H57A O57 H57B 120.0 . . ?
W2 O61 W5 145.4(5) . . ?
W22 O68 W24 145.7(5) . . ?
W5 O78 W22 125.1(5) . . ?
W22 O79 W14 122.4(4) . . ?
C21 N2 Zn26 127.2(9) . . ?
C21 N2 C34 119.7(11) . . ?
C34 N2 Zn26 113.1(8) . . ?
C37 N11 Zn26 111.1(8) . . ?
C66 N11 Zn26 129.4(9) . . ?
C66 N11 C37 119.3(12) . . ?
C43 N12 Zn30 114.3(8) . . ?
C52 N12 Zn30 126.6(9) . . ?
C52 N12 C43 119.0(11) . . ?
C22 N13 Zn26 128.5(10) . . ?
C22 N13 C55 118.5(12) . . ?
C55 N13 Zn26 112.9(9) . . ?
C39 N16 Zn30 130.2(10) . . ?
C39 N16 C53 118.8(12) . . ?
C53 N16 Zn30 110.9(9) . . ?
C62 N17 Zn30 111.8(8) . . ?
C74 N17 Zn30 129.0(10) . . ?
C74 N17 C62 118.8(12) . . ?
C41 N24 Zn26 129.7(10) . . ?
C41 N24 C46 116.9(12) . . ?
C46 N24 Zn26 113.3(8) . . ?
C27 N25 Zn30 112.1(9) . . ?
C79 N25 Zn30 129.7(10) . . ?
C79 N25 C27 118.0(12) . . ?
C54 C1 C49 123.2(14) . . ?
C55 C1 C49 117.6(13) . . ?
C55 C1 C54 119.2(14) . . ?
C15 C2 H2 120.6 . . ?
C15 C2 C45 118.9(14) . . ?
C45 C2 H2 120.6 . . ?
C7 C6 H6 120.3 . . ?
C7 C6 C52 119.5(15) . . ?
C52 C6 H6 120.3 . . ?
C6 C7 H7 120.5 . . ?
C59 C7 C6 119.0(14) . . ?
C59 C7 H7 120.5 . . ?
C30 C8 H8 120.0 . . ?
C30 C8 C59 120.1(14) . . ?
C59 C8 H8 120.0 . . ?
C10 C9 H9 119.0 . . ?
C10 C9 C77 121.9(14) . . ?
C77 C9 H9 119.0 . . ?
C9 C10 H10 121.0 . . ?
C9 C10 C79 118.0(15) . . ?
C79 C10 H10 121.0 . . ?
C15 C14 C34 119.3(12) . . ?
C17 C14 C15 122.9(12) . . ?
C17 C14 C34 117.7(12) . . ?
C2 C15 C14 122.9(13) . . ?
C2 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C14 C17 H17 120.6 . . ?
C14 C17 C31 118.8(12) . . ?
C31 C17 H17 120.6 . . ?
N2 C21 H21 119.3 . . ?
N2 C21 C31 121.3(13) . . ?
C31 C21 H21 119.3 . . ?
N13 C22 H22 118.4 . . ?
N13 C22 C44 123.3(13) . . ?
C44 C22 H22 118.4 . . ?
C39 C24 H24 120.1 . . ?
C71 C24 H24 120.1 . . ?
C71 C24 C39 119.7(17) . . ?
C26 C25 H25 118.2 . . ?
C72 C25 H25 118.2 . . ?
C72 C25 C26 123.7(17) . . ?
C28 C26 C25 124.8(15) . . ?
C28 C26 C62 119.5(15) . . ?
C62 C26 C25 115.7(15) . . ?
N25 C27 C43 118.0(11) . . ?
N25 C27 C77 124.1(13) . . ?
C77 C27 C43 117.8(12) . . ?
C26 C28 H28 120.5 . . ?
C58 C28 C26 119.0(13) . . ?
C58 C28 H28 120.5 . . ?
C8 C30 H30 119.0 . . ?
C8 C30 C77 122.0(14) . . ?
C77 C30 H30 119.0 . . ?
C17 C31 C21 119.2(14) . . ?
C17 C31 H31 120.4 . . ?
C21 C31 H31 120.4 . . ?
C40 C32 H32 120.6 . . ?
C40 C32 C66 118.9(13) . . ?
C66 C32 H32 120.6 . . ?
N2 C34 C14 123.1(12) . . ?
N2 C34 C37 118.5(11) . . ?
C14 C34 C37 118.3(11) . . ?
N11 C37 C34 118.0(11) . . ?
N11 C37 C45 122.2(12) . . ?
C45 C37 C34 119.8(11) . . ?
N16 C39 C24 123.1(15) . . ?
N16 C39 H39 118.5 . . ?
C24 C39 H39 118.5 . . ?
C32 C40 H40 119.9 . . ?
C32 C40 C45 120.2(14) . . ?
C45 C40 H40 119.9 . . ?
N24 C41 H41 118.0 . . ?
N24 C41 C69 124.1(15) . . ?
C69 C41 H41 118.0 . . ?
C54 C42 H42 118.8 . . ?
C54 C42 C57 122.4(14) . . ?
C57 C42 H42 118.8 . . ?
N12 C43 C27 117.2(11) . . ?
N12 C43 C59 120.9(13) . . ?
C59 C43 C27 121.8(12) . . ?
C22 C44 H44 120.2 . . ?
C49 C44 C22 119.6(13) . . ?
C49 C44 H44 120.2 . . ?
C37 C45 C2 120.7(13) . . ?
C37 C45 C40 117.2(13) . . ?
C40 C45 C2 122.1(13) . . ?
N24 C46 C55 117.4(11) . . ?
N24 C46 C57 122.5(12) . . ?
C57 C46 C55 120.0(12) . . ?
C1 C49 H49 120.8 . . ?
C44 C49 C1 118.5(14) . . ?
C44 C49 H49 120.8 . . ?
N12 C52 C6 121.8(14) . . ?
N12 C52 H52 119.1 . . ?
C6 C52 H52 119.1 . . ?
N16 C53 C62 118.4(12) . . ?
N16 C53 C65 119.9(13) . . ?
C65 C53 C62 121.7(13) . . ?
C1 C54 H54 119.6 . . ?
C42 C54 C1 120.8(15) . . ?
C42 C54 H54 119.6 . . ?
N13 C55 C1 122.5(13) . . ?
N13 C55 C46 117.8(12) . . ?
C1 C55 C46 119.7(12) . . ?
C46 C57 C42 117.8(13) . . ?
C46 C57 C68 116.9(15) . . ?
C68 C57 C42 125.2(14) . . ?
C28 C58 H58 120.6 . . ?
C28 C58 C74 118.9(15) . . ?
C74 C58 H58 120.6 . . ?
C7 C59 C8 122.6(14) . . ?
C7 C59 C43 119.8(13) . . ?
C43 C59 C8 117.6(14) . . ?
N17 C62 C26 120.7(13) . . ?
N17 C62 C53 118.9(12) . . ?
C26 C62 C53 120.4(14) . . ?
C53 C65 C72 117.4(15) . . ?
C71 C65 C53 119.4(16) . . ?
C71 C65 C72 123.2(17) . . ?
N11 C66 C32 122.3(12) . . ?
N11 C66 H66 118.9 . . ?
C32 C66 H66 118.9 . . ?
C57 C68 H68 120.0 . . ?
C69 C68 C57 120.0(17) . . ?
C69 C68 H68 120.0 . . ?
C41 C69 H69 120.2 . . ?
C68 C69 C41 119.5(16) . . ?
C68 C69 H69 120.2 . . ?
C24 C71 C65 119.1(17) . . ?
C24 C71 H71 120.4 . . ?
C65 C71 H71 120.4 . . ?
C25 C72 C65 121.0(18) . . ?
C25 C72 H72 119.5 . . ?
C65 C72 H72 119.5 . . ?
N17 C74 C58 122.8(15) . . ?
N17 C74 H74 118.6 . . ?
C58 C74 H74 118.6 . . ?
C27 C77 C9 114.1(14) . . ?
C27 C77 C30 120.4(15) . . ?
C30 C77 C9 125.4(14) . . ?
N25 C79 C10 123.8(15) . . ?
N25 C79 H79 118.1 . . ?
C10 C79 H79 118.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn26 N2 C21 C31 -176.3(10) . . . . ?
Zn26 N2 C34 C14 179.2(8) . . . . ?
Zn26 N2 C34 C37 -2.1(13) . . . . ?
Zn26 N11 C37 C34 2.0(13) . . . . ?
Zn26 N11 C37 C45 -177.5(10) . . . . ?
Zn26 N11 C66 C32 175.7(10) . . . . ?
Zn26 N13 C22 C44 -174.6(11) . . . . ?
Zn26 N13 C55 C1 177.0(11) . . . . ?
Zn26 N13 C55 C46 -3.0(15) . . . . ?
Zn26 N24 C41 C69 175.9(15) . . . . ?
Zn26 N24 C46 C55 3.7(15) . . . . ?
Zn26 N24 C46 C57 -178.6(11) . . . . ?
Zn30 N12 C43 C27 -2.2(15) . . . . ?
Zn30 N12 C43 C59 -177.4(10) . . . . ?
Zn30 N12 C52 C6 178.2(11) . . . . ?
Zn30 N16 C39 C24 -175.7(12) . . . . ?
Zn30 N16 C53 C62 -2.9(14) . . . . ?
Zn30 N16 C53 C65 178.9(11) . . . . ?
Zn30 N17 C62 C26 -173.2(11) . . . . ?
Zn30 N17 C62 C53 5.0(15) . . . . ?
Zn30 N17 C74 C58 169.0(12) . . . . ?
Zn30 N25 C27 C43 2.7(15) . . . . ?
Zn30 N25 C27 C77 -176.7(11) . . . . ?
Zn30 N25 C79 C10 174.6(11) . . . . ?
O2 W19 O30 W16 36(2) . . . . ?
O4 W2 O41 W24 -144.4(12) . . . . ?
O4 W2 O61 W5 -138.2(8) . . . . ?
O5 W2 O4 Zn26 -6.1(8) . . . . ?
O5 W2 O41 W24 37(2) . . . . ?
O5 W2 O61 W5 -42.3(8) . . . . ?
O5 W8 O9 W6 -41(2) . . . . ?
O8 W19 O30 W16 44.4(14) . . . . ?
O8 W23 O14 W1 55.5(10) . . . . ?
O8 W24 O2 W19 6.7(4) . . . . ?
O8 Si28 O12 W1 -60.3(6) . . . . ?
O8 Si28 O12 W2 60.3(6) . . . . ?
O8 Si28 O12 W8 -179.7(4) . . . . ?
O8 Si28 O21 W6 -178.9(4) . . . . ?
O8 Si28 O21 W9 59.7(6) . . . . ?
O8 Si28 O21 W16 -62.8(6) . . . . ?
O8 Si28 O28 W5 -120.5(5) . . . . ?
O8 Si28 O28 W14 121.0(5) . . . . ?
O8 Si28 O28 W22 -0.2(6) . . . . ?
O9 W6 O47 W16 3.8(13) . . . . ?
O12 W1 O14 W23 -55.5(10) . . . . ?
O12 W2 O4 Zn26 -40(2) . . . . ?
O12 W2 O41 W24 41.4(12) . . . . ?
O12 W2 O61 W5 32.9(8) . . . . ?
O12 W8 O9 W6 -46.7(14) . . . . ?
O12 Si28 O8 W19 -179.8(4) . . . . ?
O12 Si28 O8 W23 60.6(6) . . . . ?
O12 Si28 O8 W24 -61.1(6) . . . . ?
O12 Si28 O21 W6 61.4(6) . . . . ?
O12 Si28 O21 W9 -60.0(6) . . . . ?
O12 Si28 O21 W16 177.5(4) . . . . ?
O12 Si28 O28 W5 -0.7(6) . . . . ?
O12 Si28 O28 W14 -119.2(5) . . . . ?
O12 Si28 O28 W22 119.6(5) . . . . ?
O13 W6 O47 W16 77.4(5) . . . . ?
O13 W14 O27 W16 -16.9(8) . . . . ?
O16 W1 O14 W23 30.4(10) . . . . ?
O16 W9 O32 Zn30 157.7(7) . . . . ?
O16 W9 O35 W23 -33.0(10) . . . . ?
O20 W6 O47 W16 -79.3(5) . . . . ?
O20 W9 O32 Zn30 67.6(8) . . . . ?
O20 W9 O35 W23 41.2(17) . . . . ?
O21 W6 O47 W16 -6.0(4) . . . . ?
O21 W9 O32 Zn30 16(3) . . . . ?
O21 W9 O35 W23 53.5(10) . . . . ?
O21 W16 O27 W14 -34.2(8) . . . . ?
O21 Si28 O8 W19 60.4(6) . . . . ?
O21 Si28 O8 W23 -59.2(6) . . . . ?
O21 Si28 O8 W24 179.1(4) . . . . ?
O21 Si28 O12 W1 59.3(6) . . . . ?
O21 Si28 O12 W2 179.9(4) . . . . ?
O21 Si28 O12 W8 -60.1(6) . . . . ?
O21 Si28 O28 W5 119.8(5) . . . . ?
O21 Si28 O28 W14 1.3(7) . . . . ?
O21 Si28 O28 W22 -119.9(5) . . . . ?
O24 W1 O14 W23 -41.1(16) . . . . ?
O24 W8 O9 W6 -119.2(14) . . . . ?
O28 W5 O56 W14 -1.4(5) . . . . ?
O28 W5 O78 W22 4.1(5) . . . . ?
O28 W14 O27 W16 69.1(8) . . . . ?
O28 W22 O44 W19 -64.3(9) . . . . ?
O28 Si28 O8 W19 -59.9(6) . . . . ?
O28 Si28 O8 W23 -179.4(4) . . . . ?
O28 Si28 O8 W24 58.9(6) . . . . ?
O28 Si28 O12 W1 179.9(4) . . . . ?
O28 Si28 O12 W2 -59.5(6) . . . . ?
O28 Si28 O12 W8 60.6(6) . . . . ?
O28 Si28 O21 W6 -59.1(6) . . . . ?
O28 Si28 O21 W9 179.5(5) . . . . ?
O28 Si28 O21 W16 57.0(6) . . . . ?
O29 W9 O32 Zn30 -23.6(8) . . . . ?
O29 W9 O35 W23 126.9(10) . . . . ?
O29 W16 O27 W14 -28.9(14) . . . . ?
O30 W16 O27 W14 -117.2(8) . . . . ?
O32 W9 O35 W23 -134.5(10) . . . . ?
O34 W19 O30 W16 116.6(15) . . . . ?
O34 W23 O14 W1 43.1(16) . . . . ?
O35 W9 O32 Zn30 -113.9(7) . . . . ?
O35 W23 O14 W1 -30.2(10) . . . . ?
O40 W1 O14 W23 -127.8(10) . . . . ?
O40 W2 O4 Zn26 -91.7(7) . . . . ?
O40 W2 O41 W24 115.2(12) . . . . ?
O40 W2 O61 W5 23.5(15) . . . . ?
O41 W2 O4 Zn26 174.3(7) . . . . ?
O41 W2 O61 W5 119.0(8) . . . . ?
O41 W24 O2 W19 0.2(13) . . . . ?
O43 W23 O14 W1 128.6(10) . . . . ?
O43 W24 O2 W19 80.6(5) . . . . ?
O44 W19 O30 W16 -37.6(15) . . . . ?
O47 W16 O27 W14 41.0(8) . . . . ?
O50 W5 O56 W14 -86.7(6) . . . . ?
O50 W5 O78 W22 16.7(12) . . . . ?
O50 W8 O9 W6 35.4(14) . . . . ?
O52 W8 O9 W6 139.9(14) . . . . ?
O54 W23 O14 W1 -132.1(10) . . . . ?
O56 W5 O78 W22 -68.1(6) . . . . ?
O56 W14 O27 W16 61.9(14) . . . . ?
O59 W1 O14 W23 133.6(10) . . . . ?
O61 W2 O4 Zn26 81.2(7) . . . . ?
O61 W2 O41 W24 -42.0(12) . . . . ?
O61 W5 O56 W14 -9.1(12) . . . . ?
O61 W5 O78 W22 88.5(6) . . . . ?
O62 W19 O30 W16 -142.8(14) . . . . ?
O66 W14 O27 W16 -118.2(8) . . . . ?
O68 W22 O44 W19 20.1(9) . . . . ?
O68 W24 O2 W19 -76.2(5) . . . . ?
O69 W5 O56 W14 170.0(6) . . . . ?
O69 W5 O78 W22 -169.8(6) . . . . ?
O71 W16 O27 W14 142.1(8) . . . . ?
O76 W6 O47 W16 179.6(5) . . . . ?
O77 W22 O44 W19 122.6(9) . . . . ?
O78 W5 O56 W14 69.8(6) . . . . ?
O78 W22 O44 W19 -53.3(15) . . . . ?
O79 W14 O27 W16 142.2(8) . . . . ?
O79 W22 O44 W19 -137.0(9) . . . . ?
O80 W24 O2 W19 -179.2(5) . . . . ?
N2 C21 C31 C17 -2(2) . . . . ?
N2 C34 C37 N11 0.1(16) . . . . ?
N2 C34 C37 C45 179.5(11) . . . . ?
N11 C37 C45 C2 -177.8(12) . . . . ?
N11 C37 C45 C40 2.3(19) . . . . ?
N12 C43 C59 C7 -1(2) . . . . ?
N12 C43 C59 C8 178.9(12) . . . . ?
N13 C22 C44 C49 0(2) . . . . ?
N16 C53 C62 N17 -1.5(18) . . . . ?
N16 C53 C62 C26 176.7(13) . . . . ?
N16 C53 C65 C71 -3(2) . . . . ?
N16 C53 C65 C72 -179.1(16) . . . . ?
N24 C41 C69 C68 1(3) . . . . ?
N24 C46 C55 N13 -0.4(19) . . . . ?
N24 C46 C55 C1 179.6(13) . . . . ?
N24 C46 C57 C42 179.6(13) . . . . ?
N24 C46 C57 C68 3(2) . . . . ?
N25 C27 C43 N12 -0.4(18) . . . . ?
N25 C27 C43 C59 174.7(13) . . . . ?
N25 C27 C77 C9 3(2) . . . . ?
N25 C27 C77 C30 -177.5(13) . . . . ?
C6 C7 C59 C8 -177.5(15) . . . . ?
C6 C7 C59 C43 3(2) . . . . ?
C7 C6 C52 N12 -2(3) . . . . ?
C8 C30 C77 C9 -178.7(16) . . . . ?
C8 C30 C77 C27 2(2) . . . . ?
C9 C10 C79 N25 -1(2) . . . . ?
C10 C9 C77 C27 -3(2) . . . . ?
C10 C9 C77 C30 177.4(16) . . . . ?
C14 C17 C31 C21 -2(2) . . . . ?
C14 C34 C37 N11 178.8(10) . . . . ?
C14 C34 C37 C45 -1.7(17) . . . . ?
C15 C2 C45 C37 -2(2) . . . . ?
C15 C2 C45 C40 178.3(14) . . . . ?
C15 C14 C17 C31 -177.6(13) . . . . ?
C15 C14 C34 N2 178.4(11) . . . . ?
C15 C14 C34 C37 -0.3(16) . . . . ?
C17 C14 C15 C2 -176.6(14) . . . . ?
C17 C14 C34 N2 -3.5(17) . . . . ?
C17 C14 C34 C37 177.8(11) . . . . ?
C21 N2 C34 C14 -0.3(17) . . . . ?
C21 N2 C34 C37 178.3(11) . . . . ?
C22 N13 C55 C1 0(2) . . . . ?
C22 N13 C55 C46 -179.7(13) . . . . ?
C22 C44 C49 C1 -3(2) . . . . ?
C25 C26 C28 C58 -178.6(19) . . . . ?
C25 C26 C62 N17 -178.9(16) . . . . ?
C25 C26 C62 C53 3(2) . . . . ?
C26 C25 C72 C65 -4(4) . . . . ?
C26 C28 C58 C74 -6(3) . . . . ?
C27 N25 C79 C10 0(2) . . . . ?
C27 C43 C59 C7 -176.2(14) . . . . ?
C27 C43 C59 C8 4(2) . . . . ?
C28 C26 C62 N17 0(2) . . . . ?
C28 C26 C62 C53 -178.5(15) . . . . ?
C28 C58 C74 N17 6(3) . . . . ?
C30 C8 C59 C7 -179.1(16) . . . . ?
C30 C8 C59 C43 1(2) . . . . ?
C32 C40 C45 C2 178.6(14) . . . . ?
C32 C40 C45 C37 -1(2) . . . . ?
C34 N2 C21 C31 3.2(19) . . . . ?
C34 C14 C15 C2 1(2) . . . . ?
C34 C14 C17 C31 4.4(19) . . . . ?
C34 C37 C45 C2 2.7(19) . . . . ?
C34 C37 C45 C40 -177.2(11) . . . . ?
C37 N11 C66 C32 1.6(18) . . . . ?
C39 N16 C53 C62 179.6(12) . . . . ?
C39 N16 C53 C65 1(2) . . . . ?
C39 C24 C71 C65 1(3) . . . . ?
C40 C32 C66 N11 -1(2) . . . . ?
C41 N24 C46 C55 179.3(14) . . . . ?
C41 N24 C46 C57 -3(2) . . . . ?
C42 C57 C68 C69 -177.6(18) . . . . ?
C43 N12 C52 C6 3(2) . . . . ?
C43 C27 C77 C9 -176.7(13) . . . . ?
C43 C27 C77 C30 3(2) . . . . ?
C45 C2 C15 C14 0(2) . . . . ?
C46 N24 C41 C69 1(3) . . . . ?
C46 C57 C68 C69 -1(3) . . . . ?
C49 C1 C54 C42 -177.8(17) . . . . ?
C49 C1 C55 N13 -3(2) . . . . ?
C49 C1 C55 C46 176.9(13) . . . . ?
C52 N12 C43 C27 173.7(12) . . . . ?
C52 N12 C43 C59 -1.5(19) . . . . ?
C52 C6 C7 C59 -1(3) . . . . ?
C53 N16 C39 C24 1(2) . . . . ?
C53 C65 C71 C24 1(3) . . . . ?
C53 C65 C72 C25 2(3) . . . . ?
C54 C1 C49 C44 -179.3(16) . . . . ?
C54 C1 C55 N13 -179.8(14) . . . . ?
C54 C1 C55 C46 0(2) . . . . ?
C54 C42 C57 C46 2(3) . . . . ?
C54 C42 C57 C68 178.0(18) . . . . ?
C55 N13 C22 C44 1(2) . . . . ?
C55 C1 C49 C44 4(2) . . . . ?
C55 C1 C54 C42 -1(2) . . . . ?
C55 C46 C57 C42 -3(2) . . . . ?
C55 C46 C57 C68 -179.3(14) . . . . ?
C57 C42 C54 C1 0(3) . . . . ?
C57 C46 C55 N13 -178.2(13) . . . . ?
C57 C46 C55 C1 2(2) . . . . ?
C57 C68 C69 C41 0(3) . . . . ?
C59 C8 C30 C77 -4(2) . . . . ?
C62 N17 C74 C58 -3(2) . . . . ?
C62 C26 C28 C58 3(3) . . . . ?
C62 C53 C65 C71 179.1(14) . . . . ?
C62 C53 C65 C72 3(2) . . . . ?
C65 C53 C62 N17 176.7(13) . . . . ?
C65 C53 C62 C26 -5(2) . . . . ?
C66 N11 C37 C34 177.1(11) . . . . ?
C66 N11 C37 C45 -2.3(17) . . . . ?
C66 C32 C40 C45 1(2) . . . . ?
C71 C24 C39 N16 -3(3) . . . . ?
C71 C65 C72 C25 -175(2) . . . . ?
C72 C25 C26 C28 -177(2) . . . . ?
C72 C25 C26 C62 2(3) . . . . ?
C72 C65 C71 C24 177.5(19) . . . . ?
C74 N17 C62 C26 0(2) . . . . ?
C74 N17 C62 C53 178.6(13) . . . . ?
C77 C9 C10 C79 2(2) . . . . ?
C77 C27 C43 N12 179.0(12) . . . . ?
C77 C27 C43 C59 -6(2) . . . . ?
C79 N25 C27 C43 177.8(13) . . . . ?
C79 N25 C27 C77 -2(2) . . . . ?

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

data_6
_database_code_depnum_ccdc_archive 'CCDC 2323147'
loop_
_audit_author_name
_audit_author_address
'xiaobing cui'
;jilin university
China
;
_audit_update_record             
;
2024-01-03 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_SHFSU01_6                   
; 
PROBLEM:  he absolute value of parameter shift to su ratio > 0.20
            Absolute value of the parameter shift to su ratio given  11.350
            Additional refinement cycles may be required.  
RESPONSE:   The present data are very poor, however, it is the best set of data 
available to us. Also the crystal structure is isostructral to reproted 
compounds (see the manuscript), the comparison between our compound and 
the reported compounds demonstated that the formula of this compound is 
right.
;

_vrf_PLAT080_6                   
; 
PROBLEM:  Maximum Shift/Error ............................      11.35 Why ?   
RESPONSE:    The present data are very poor, however, it is the best set of data 
available to us. Also the crystal structure is isostructral to reproted 
compounds (see the manuscript), the comparison between our compound and 
the reported compounds demonstated that the formula of this compound is 
right.
;

_vrf_PLAT211_6                   
; 
PROBLEM:  ADP of Atom W1        is N.P.D. or (nearly) 2D .     Please Check   
RESPONSE:    The present data are very poor, however, it is the best set of data 
available to us. Also the crystal structure is isostructral to reproted 
compounds (see the manuscript), the comparison between our compound and 
the reported compounds demonstated that the formula of this compound is 
right.
;

_vrf_PLAT213_6                   
; 
PROBLEM:  ADP of Atom W1        is N.P.D. or (nearly) 2D .     Please Check   
RESPONSE:    The present data are very poor, however, it is the best set of data 
available to us. Also the crystal structure is isostructral to reproted 
compounds (see the manuscript), the comparison between our compound and 
the reported compounds demonstated that the formula of this compound is 
right.
;

_vrf_PLAT215_6                   
; 
PROBLEM:  Disordered O23       has ADP max/min Ratio .....        5.7 Note  
RESPONSE:    The present data are very poor, however, it is the best set of data 
available to us. Also the crystal structure is isostructral to reproted 
compounds (see the manuscript), the comparison between our compound and 
the reported compounds demonstated that the formula of this compound is 
right.
;

_vrf_PLAT234_6                   
; 
PROBLEM:  Large Hirshfeld Difference W1       --O10      .       0.37 Ang. 
RESPONSE:   The present data are very poor, however, it is the best set of data 
available to us. Also the crystal structure is isostructral to reproted 
compounds (see the manuscript), the comparison between our compound and 
the reported compounds demonstated that the formula of this compound is 
right.
;

_vrf_PLAT971_6                   
; 
PROBLEM: Check Calcd Resid. Dens.  1.12Ang From W1              7.16 eA-3 
RESPONSE:  The present data are very poor, however, it is the best set of data 
available to us. Also the crystal structure is isostructral to reproted 
compounds (see the manuscript), the comparison between our compound and 
the reported compounds demonstated that the formula of this compound is 
right.
;

_vrf_PLAT972_6                   
; 
PROBLEM: Check Calcd Resid. Dens.  0.80Ang From W1            -11.31 eA-3 
RESPONSE:  The present data are very poor, however, it is the best set of data 
available to us. Also the crystal structure is isostructral to reproted 
compounds (see the manuscript), the comparison between our compound and 
the reported compounds demonstated that the formula of this compound is 
right.
;

_vrf_PLAT973_6                   
; 
PROBLEM:  Check Calcd Positive Resid. Density on        W4      11.33 eA-3 
RESPONSE:  The present data are very poor, however, it is the best set of data 
available to us. Also the crystal structure is isostructral to reproted 
compounds (see the manuscript), the comparison between our compound and 
the reported compounds demonstated that the formula of this compound is 
right.
;
# end Validation Reply Form


_audit_creation_date             2023-11-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H32 N8 O40 Si W12 Zn2'
_chemical_formula_sum            'C40 H32 N8 O40 Si W12 Zn2'
_chemical_formula_weight         3629.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6089(7)
_cell_length_b                   12.1703(5)
_cell_length_c                   18.8970(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.463(2)
_cell_angle_gamma                90
_cell_volume                     3124.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    22.865
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.1169
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1716 before and 0.0967 after correction.
The Ratio of minimum to maximum transmission is 0.1569.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.859
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             3220
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20771
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.406
_diffrn_reflns_theta_min         2.453
_diffrn_ambient_temperature      200.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5490
_reflns_number_total             5632
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         10.914
_refine_diff_density_min         -10.383
_refine_diff_density_rms         1.142
_refine_ls_extinction_coef       0.0025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5632
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.1434
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          11.350
_refine_ls_shift/su_mean         0.167
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0944P)²+2426.0942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3394
_refine_ls_wR_factor_ref         0.3402
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C5) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(N10) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: O43(0.5) O23(0.5) O25(0.5) O30(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C33(H33), C43(H43), C10(H10), C9(H9), C23(H23), C2(H2), C1(H1),
 C7(H7), C24(H24), C4(H4), C8(H8), C5(H5), C17(H17), C31(H31), C34(H34)
4.b Fitted hexagon refined as free rotating group:
 N2(C6,C18,C33,C43,C10), C9(C23,C2,C1,C29,N4), N10(C22,C7,C24,C4,C8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.09597(13) 0.66294(17) 0.36575(10) 0.0137(6) Uani 1 1 d . . . . .
W2 W 0.14663(13) 0.73164(17) 0.54536(11) 0.0167(6) Uani 1 1 d . . . . .
W4 W -0.23735(15) 0.5344(2) 0.41841(12) 0.0292(7) Uani 1 1 d . . . . .
W5 W -0.04749(14) 0.42777(19) 0.31982(10) 0.0185(6) Uani 1 1 d . . . . .
W6 W -0.09299(15) 0.76802(18) 0.46599(11) 0.0178(6) Uani 1 1 d . . . . .
W8 W 0.19017(13) 0.39569(19) 0.40178(11) 0.0187(6) Uani 1 1 d . . . . .
Zn14 Zn 0.4295(4) 0.2881(6) 0.3383(4) 0.0331(18) Uani 1 1 d . . . . .
Si1 Si 0.000000 0.500000 0.500000 0.015(4) Uani 1 2 d S . P . .
O1 O 0.280(3) 0.347(3) 0.3543(19) 0.021(8) Uani 1 1 d . . . . .
O2 O -0.139(3) 0.885(3) 0.450(2) 0.030(10) Uani 1 1 d . . . . .
O3 O 0.213(3) 0.850(3) 0.565(2) 0.026(9) Uani 1 1 d . . . . .
O5 O 0.011(3) 0.573(3) 0.309(2) 0.032(10) Uani 1 1 d . . . . .
O7 O -0.065(4) 0.394(3) 0.237(2) 0.039(12) Uani 1 1 d . . . . .
O9 O -0.345(3) 0.545(5) 0.376(2) 0.045(14) Uani 1 1 d . . . . .
O10 O 0.139(3) 0.736(5) 0.305(4) 0.07(2) Uani 1 1 d . . . . .
O12 O 0.075(4) 0.372(4) 0.337(3) 0.07(2) Uani 1 1 d . . . . .
O15 O 0.028(4) 0.796(7) 0.520(2) 0.08(3) Uani 1 1 d . . . . .
O17 O -0.195(5) 0.684(6) 0.419(2) 0.09(3) Uani 1 1 d . . . . .
O18 O 0.168(3) 0.720(5) 0.448(3) 0.054(16) Uani 1 1 d . . . . .
O20 O -0.268(5) 0.560(4) 0.515(2) 0.061(19) Uani 1 1 d . . . . .
O27 O 0.101(4) 0.698(5) 0.634(3) 0.07(2) Uani 1 1 d . . . . .
O29 O -0.013(3) 0.740(6) 0.393(3) 0.07(2) Uani 1 1 d . . . . .
O31 O 0.241(4) 0.625(10) 0.564(5) 0.14(5) Uani 1 1 d . . . . .
O32 O 0.188(3) 0.539(4) 0.372(3) 0.049(15) Uani 1 1 d . . . . .
O39 O -0.144(6) 0.727(7) 0.552(2) 0.11(4) Uani 1 1 d . . . . .
O41 O -0.168(6) 0.497(6) 0.340(4) 0.11(3) Uani 1 1 d . . . . .
O43 O -0.045(5) 0.501(8) 0.579(3) 0.026(19) Uani 0.5 1 d . . P . .
N1 N 0.562(3) 0.260(3) 0.296(2) 0.017(8) Uani 1 1 d . U . . .
N2 N 0.454(2) 0.435(2) 0.2842(13) 0.038(14) Uani 1 1 d G . . . .
C6 C 0.5299(19) 0.430(2) 0.2379(14) 0.001(7) Uani 1 1 d G U . . .
C18 C 0.540(2) 0.514(3) 0.1885(15) 0.017(9) Uani 1 1 d G U . . .
H18 H 0.591669 0.510413 0.156911 0.021 Uiso 1 1 calc R U . . .
C33 C 0.475(3) 0.601(2) 0.1855(19) 0.051(16) Uani 1 1 d G U . . .
H33 H 0.481693 0.658399 0.151752 0.061 Uiso 1 1 calc R U . . .
C43 C 0.399(3) 0.606(2) 0.232(2) 0.036(13) Uani 1 1 d G U . . .
H43 H 0.354622 0.666166 0.229679 0.043 Uiso 1 1 calc R U . . .
C10 C 0.389(2) 0.523(3) 0.2811(16) 0.014(9) Uani 1 1 d G U . . .
H10 H 0.337525 0.525947 0.312765 0.017 Uiso 1 1 calc R U . . .
C9 C 0.533(3) 0.367(3) 0.480(2) 0.07(3) Uani 1 1 d G . . . .
H9 H 0.559386 0.426260 0.454723 0.090 Uiso 1 1 calc R U . . .
C23 C 0.552(3) 0.358(4) 0.553(2) 0.044(14) Uani 1 1 d G U . . .
H23 H 0.592326 0.411152 0.577309 0.053 Uiso 1 1 calc R U . . .
C2 C 0.513(4) 0.271(4) 0.5896(16) 0.07(3) Uani 1 1 d G . . . .
H2 H 0.526489 0.264891 0.639412 0.088 Uiso 1 1 calc R U . . .
C1 C 0.454(4) 0.193(4) 0.554(2) 0.05(2) Uani 1 1 d G . . . .
H1 H 0.427711 0.133737 0.578928 0.060 Uiso 1 1 calc R U . . .
C29 C 0.435(3) 0.202(3) 0.481(2) 0.046(15) Uani 1 1 d G U . . .
N4 N 0.474(3) 0.289(3) 0.4440(15) 0.028(10) Uani 1 1 d G U . . .
N10 N 0.382(3) 0.133(3) 0.3690(18) 0.036(11) Uani 1 1 d G U . . .
C22 C 0.383(3) 0.119(3) 0.4420(17) 0.021(10) Uani 1 1 d G U . . .
C7 C 0.341(4) 0.026(3) 0.4701(16) 0.036(13) Uani 1 1 d G U . . .
H7 H 0.342154 0.016300 0.519987 0.044 Uiso 1 1 calc R U . . .
C24 C 0.299(4) -0.053(3) 0.425(2) 0.09(2) Uani 1 1 d G U . . .
H24 H 0.270299 -0.117260 0.444290 0.111 Uiso 1 1 calc R U . . .
C4 C 0.298(4) -0.039(3) 0.352(2) 0.046(15) Uani 1 1 d G U . . .
H4 H 0.268535 -0.093508 0.321340 0.055 Uiso 1 1 calc R U . . .
C8 C 0.339(3) 0.054(3) 0.3240(15) 0.041(14) Uani 1 1 d G U . . .
H8 H 0.338626 0.063804 0.274086 0.050 Uiso 1 1 calc R U . . .
C3 C 0.596(4) 0.335(4) 0.255(3) 0.017(9) Uani 1 1 d . U . . .
C5 C 0.745(4) 0.234(4) 0.241(3) 0.022(10) Uani 1 1 d . U . . .
H5 H 0.808309 0.227772 0.223786 0.026 Uiso 1 1 calc R U . . .
C17 C 0.614(4) 0.170(4) 0.310(3) 0.020(10) Uani 1 1 d . U . . .
H17 H 0.588095 0.114929 0.339273 0.024 Uiso 1 1 calc R U . . .
C31 C 0.688(4) 0.325(5) 0.226(3) 0.027(11) Uani 1 1 d . U . . .
H31 H 0.711174 0.380735 0.196290 0.032 Uiso 1 1 calc R U . . .
C34 C 0.708(5) 0.155(6) 0.282(3) 0.037(13) Uani 1 1 d . U . . .
H34 H 0.744861 0.089095 0.291273 0.044 Uiso 1 1 calc R U . . .
O23 O -0.073(6) 0.451(9) 0.444(4) 0.04(2) Uani 0.5 1 d . . P . .
O25 O 0.031(4) 0.616(5) 0.477(3) 0.003(11) Uiso 0.5 1 d . . P . .
O30 O -0.099(4) 0.581(4) 0.498(3) 0.003(11) Uiso 0.5 1 d . . P . .


_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 O5 1.88(4) . ?
W1 O10 1.59(8) . ?
W1 O18 1.92(5) . ?
W1 O29 1.85(5) . ?
W1 O32 1.95(4) . ?
W1 O43 2.37(8) 3_566 ?
W1 O25 2.40(5) . ?
W2 O3 1.73(3) . ?
W2 O15 1.84(7) . ?
W2 O18 1.89(5) . ?
W2 O27 1.87(4) . ?
W2 O31 1.84(8) . ?
W2 O23 2.45(11) 3_566 ?
W2 O25 2.43(6) . ?
W4 O9 1.62(4) . ?
W4 O17 1.91(6) . ?
W4 O20 1.92(5) . ?
W4 O31 1.97(12) 3_566 ?
W4 O41 1.86(5) . ?
W4 O23 2.47(7) . ?
W4 O30 2.40(6) . ?
W5 O5 1.96(4) . ?
W5 O7 1.62(4) . ?
W5 O12 1.81(5) . ?
W5 O27 1.92(5) 3_566 ?
W5 O41 1.91(6) . ?
W5 O43 2.38(8) 3_566 ?
W5 O23 2.40(8) . ?
W6 O2 1.58(3) . ?
W6 O15 1.91(5) . ?
W6 O17 1.90(5) . ?
W6 O29 1.84(5) . ?
W6 O39 1.88(4) . ?
W6 O25 2.50(6) . ?
W6 O30 2.36(5) . ?
W8 O1 1.67(4) . ?
W8 O12 1.95(4) . ?
W8 O20 1.93(5) 3_566 ?
W8 O32 1.83(5) . ?
W8 O39 1.86(5) 3_566 ?
W8 O43 2.38(7) 3_566 ?
W8 O30 2.34(5) 3_566 ?
Zn14 O1 2.19(4) . ?
Zn14 N1 2.05(4) . ?
Zn14 N2 2.10(2) . ?
Zn14 N4 2.05(3) . ?
Zn14 N10 2.08(3) . ?
Si1 O43 1.66(6) . ?
Si1 O43 1.66(6) 3_566 ?
Si1 O23 1.54(9) . ?
Si1 O23 1.54(9) 3_566 ?
Si1 O25 1.55(6) 3_566 ?
Si1 O25 1.55(6) . ?
Si1 O30 1.67(6) 3_566 ?
Si1 O30 1.67(6) . ?
O43 O23 1.79(11) 3_566 ?
O43 O25 1.80(10) 3_566 ?
N1 C3 1.30(7) . ?
N1 C17 1.31(7) . ?
N2 C6 1.3900 . ?
N2 C10 1.3900 . ?
C6 C18 1.3900 . ?
C6 C3 1.50(5) . ?
C18 H18 0.9500 . ?
C18 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C10 1.3900 . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C9 C23 1.3900 . ?
C9 N4 1.3900 . ?
C23 H23 0.9500 . ?
C23 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C1 1.3900 . ?
C1 H1 0.9500 . ?
C1 C29 1.3900 . ?
C29 N4 1.3900 . ?
C29 C22 1.41(4) . ?
N10 C22 1.3900 . ?
N10 C8 1.3900 . ?
C22 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C8 1.3900 . ?
C8 H8 0.9500 . ?
C3 C31 1.40(8) . ?
C5 H5 0.9500 . ?
C5 C31 1.36(8) . ?
C5 C34 1.35(9) . ?
C17 H17 0.9500 . ?
C17 C34 1.44(8) . ?
C31 H31 0.9500 . ?
C34 H34 0.9500 . ?
O23 O25 1.78(9) 3_566 ?

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
O5 W1 O18 160(2) . . ?
O5 W1 O32 87.7(17) . . ?
O5 W1 O43 65(2) . 3_566 ?
O5 W1 O25 96(2) . . ?
O10 W1 O5 99(2) . . ?
O10 W1 O18 101(3) . . ?
O10 W1 O29 105(3) . . ?
O10 W1 O32 102(3) . . ?
O10 W1 O43 156(3) . 3_566 ?
O10 W1 O25 160(2) . . ?
O18 W1 O32 86.2(19) . . ?
O18 W1 O43 96(3) . 3_566 ?
O18 W1 O25 65(2) . . ?
O29 W1 O5 89(2) . . ?
O29 W1 O18 88(2) . . ?
O29 W1 O32 153(3) . . ?
O29 W1 O43 93(3) . 3_566 ?
O29 W1 O25 62(3) . . ?
O32 W1 O43 62(2) . 3_566 ?
O32 W1 O25 92(2) . . ?
O43 W1 O25 44(2) 3_566 . ?
O3 W2 O15 99(3) . . ?
O3 W2 O18 99(2) . . ?
O3 W2 O27 101(3) . . ?
O3 W2 O31 101(4) . . ?
O3 W2 O23 161(2) . 3_566 ?
O3 W2 O25 156.1(18) . . ?
O15 W2 O18 87.6(17) . . ?
O15 W2 O27 90(2) . . ?
O15 W2 O31 160(4) . . ?
O15 W2 O23 93(3) . 3_566 ?
O15 W2 O25 65(2) . . ?
O18 W2 O23 96(3) . 3_566 ?
O18 W2 O25 65(2) . . ?
O27 W2 O18 160(3) . . ?
O27 W2 O23 64(3) . 3_566 ?
O27 W2 O25 96(3) . . ?
O31 W2 O18 89(3) . . ?
O31 W2 O27 87(3) . . ?
O31 W2 O23 68(4) . 3_566 ?
O31 W2 O25 97(4) . . ?
O25 W2 O23 43(2) . 3_566 ?
O9 W4 O17 101(3) . . ?
O9 W4 O20 102(3) . . ?
O9 W4 O31 98(3) . 3_566 ?
O9 W4 O41 96(4) . . ?
O9 W4 O23 154(3) . . ?
O9 W4 O30 159(2) . . ?
O17 W4 O20 86(2) . . ?
O17 W4 O31 161(3) . 3_566 ?
O17 W4 O23 97(4) . . ?
O17 W4 O30 63(2) . . ?
O20 W4 O31 89(3) . 3_566 ?
O20 W4 O23 98(3) . . ?
O20 W4 O30 65(2) . . ?
O31 W4 O23 66(3) 3_566 . ?
O31 W4 O30 99(3) 3_566 . ?
O41 W4 O17 94(3) . . ?
O41 W4 O20 161(4) . . ?
O41 W4 O31 85(3) . 3_566 ?
O41 W4 O23 64(3) . . ?
O41 W4 O30 98(4) . . ?
O30 W4 O23 47(3) . . ?
O5 W5 O43 64(2) . 3_566 ?
O5 W5 O23 94(3) . . ?
O7 W5 O5 100(2) . . ?
O7 W5 O12 99(3) . . ?
O7 W5 O27 102(3) . 3_566 ?
O7 W5 O41 103(3) . . ?
O7 W5 O43 155(2) . 3_566 ?
O7 W5 O23 161(3) . . ?
O12 W5 O5 89(2) . . ?
O12 W5 O27 89(3) . 3_566 ?
O12 W5 O41 158(4) . . ?
O12 W5 O43 64(2) . 3_566 ?
O12 W5 O23 93(3) . . ?
O27 W5 O5 159(2) 3_566 . ?
O27 W5 O43 97(3) 3_566 3_566 ?
O27 W5 O23 65(3) 3_566 . ?
O41 W5 O5 89(3) . . ?
O41 W5 O27 84(2) . 3_566 ?
O41 W5 O43 96(4) . 3_566 ?
O41 W5 O23 65(3) . . ?
O43 W5 O23 44(3) 3_566 . ?
O2 W6 O15 105(3) . . ?
O2 W6 O17 97(3) . . ?
O2 W6 O29 106(3) . . ?
O2 W6 O39 104(3) . . ?
O2 W6 O25 160(2) . . ?
O2 W6 O30 154(2) . . ?
O15 W6 O25 62(3) . . ?
O15 W6 O30 95(3) . . ?
O17 W6 O15 158(4) . . ?
O17 W6 O25 96(3) . . ?
O17 W6 O30 64(3) . . ?
O29 W6 O15 84(2) . . ?
O29 W6 O17 90(3) . . ?
O29 W6 O39 150(4) . . ?
O29 W6 O25 60(3) . . ?
O29 W6 O30 93(3) . . ?
O39 W6 O15 86(2) . . ?
O39 W6 O17 88(2) . . ?
O39 W6 O25 91(3) . . ?
O39 W6 O30 60(3) . . ?
O30 W6 O25 45.6(19) . . ?
O1 W8 O12 101(2) . . ?
O1 W8 O20 99(2) . 3_566 ?
O1 W8 O32 100(2) . . ?
O1 W8 O39 104(3) . 3_566 ?
O1 W8 O43 155.2(19) . 3_566 ?
O1 W8 O30 156.7(18) . 3_566 ?
O12 W8 O43 62(3) . 3_566 ?
O12 W8 O30 95(3) . 3_566 ?
O20 W8 O12 160(3) 3_566 . ?
O20 W8 O43 99(3) 3_566 3_566 ?
O20 W8 O30 66(2) 3_566 3_566 ?
O32 W8 O12 87(2) . . ?
O32 W8 O20 89(2) . 3_566 ?
O32 W8 O39 155(4) . 3_566 ?
O32 W8 O43 63(3) . 3_566 ?
O32 W8 O30 97(2) . 3_566 ?
O39 W8 O12 84(3) 3_566 . ?
O39 W8 O20 91.8(19) 3_566 3_566 ?
O39 W8 O43 93(4) 3_566 3_566 ?
O39 W8 O30 61(3) 3_566 3_566 ?
O30 W8 O43 48(2) 3_566 3_566 ?
N1 Zn14 O1 162.8(16) . . ?
N1 Zn14 N2 77.4(14) . . ?
N1 Zn14 N4 99.5(16) . . ?
N1 Zn14 N10 104.6(17) . . ?
N2 Zn14 O1 88.1(12) . . ?
N4 Zn14 O1 94.9(15) . . ?
N4 Zn14 N2 115.1(14) . . ?
N4 Zn14 N10 79.1(15) . . ?
N10 Zn14 O1 87.3(15) . . ?
N10 Zn14 N2 165.4(14) . . ?
O43 Si1 O43 179.998(19) 3_566 . ?
O43 Si1 O30 71(3) 3_566 3_566 ?
O43 Si1 O30 71(3) . . ?
O43 Si1 O30 109(3) . 3_566 ?
O43 Si1 O30 109(3) 3_566 . ?
O23 Si1 O43 112(4) 3_566 3_566 ?
O23 Si1 O43 68(4) . 3_566 ?
O23 Si1 O43 68(4) 3_566 . ?
O23 Si1 O43 112(4) . . ?
O23 Si1 O23 179.998(17) 3_566 . ?
O23 Si1 O25 70(4) 3_566 . ?
O23 Si1 O25 70(4) . 3_566 ?
O23 Si1 O25 110(4) . . ?
O23 Si1 O25 110(4) 3_566 3_566 ?
O23 Si1 O30 74(4) . . ?
O23 Si1 O30 106(4) 3_566 . ?
O23 Si1 O30 106(4) . 3_566 ?
O23 Si1 O30 74(4) 3_566 3_566 ?
O25 Si1 O43 112(4) . . ?
O25 Si1 O43 112(4) 3_566 3_566 ?
O25 Si1 O43 68(4) . 3_566 ?
O25 Si1 O43 68(4) 3_566 . ?
O25 Si1 O25 180.0 . 3_566 ?
O25 Si1 O30 72(3) . . ?
O25 Si1 O30 108(3) . 3_566 ?
O25 Si1 O30 108(3) 3_566 . ?
O25 Si1 O30 72(3) 3_566 3_566 ?
O30 Si1 O30 179.997(13) . 3_566 ?
W8 O1 Zn14 155(2) . . ?
W1 O5 W5 135(2) . . ?
W5 O12 W8 139(3) . . ?
W2 O15 W6 141(4) . . ?
W6 O17 W4 137(4) . . ?
W2 O18 W1 135(3) . . ?
W4 O20 W8 133(3) . 3_566 ?
W2 O27 W5 138(4) . 3_566 ?
W6 O29 W1 145(4) . . ?
W2 O31 W4 135(5) . 3_566 ?
W8 O32 W1 139(3) . . ?
W8 O39 W6 140(4) 3_566 . ?
W4 O41 W5 139(5) . . ?
W1 O43 W5 96(2) 3_566 3_566 ?
W1 O43 W8 96(2) 3_566 3_566 ?
W5 O43 W8 95(3) 3_566 3_566 ?
Si1 O43 W1 121(5) . 3_566 ?
Si1 O43 W5 121(4) . 3_566 ?
Si1 O43 W8 120(3) . 3_566 ?
Si1 O43 O23 53(3) . 3_566 ?
Si1 O43 O25 53(3) . 3_566 ?
O23 O43 W1 132(5) 3_566 3_566 ?
O23 O43 W5 69(4) 3_566 3_566 ?
O23 O43 W8 129(6) 3_566 3_566 ?
O23 O43 O25 89(5) 3_566 3_566 ?
O25 O43 W1 68(3) 3_566 3_566 ?
O25 O43 W5 134(4) 3_566 3_566 ?
O25 O43 W8 129(4) 3_566 3_566 ?
C3 N1 Zn14 118(3) . . ?
C3 N1 C17 120(5) . . ?
C17 N1 Zn14 122(4) . . ?
C6 N2 Zn14 114.8(15) . . ?
C6 N2 C10 120.0 . . ?
C10 N2 Zn14 123.7(15) . . ?
N2 C6 C3 111(3) . . ?
C18 C6 N2 120.0 . . ?
C18 C6 C3 129(3) . . ?
C6 C18 H18 120.0 . . ?
C33 C18 C6 120.0 . . ?
C33 C18 H18 120.0 . . ?
C18 C33 H33 120.0 . . ?
C43 C33 C18 120.0 . . ?
C43 C33 H33 120.0 . . ?
C33 C43 H43 120.0 . . ?
C33 C43 C10 120.0 . . ?
C10 C43 H43 120.0 . . ?
N2 C10 H10 120.0 . . ?
C43 C10 N2 120.0 . . ?
C43 C10 H10 120.0 . . ?
C23 C9 H9 120.0 . . ?
C23 C9 N4 120.0 . . ?
N4 C9 H9 120.0 . . ?
C9 C23 H23 120.0 . . ?
C2 C23 C9 120.0 . . ?
C2 C23 H23 120.0 . . ?
C23 C2 H2 120.0 . . ?
C1 C2 C23 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C29 C1 C2 120.0 . . ?
C29 C1 H1 120.0 . . ?
C1 C29 C22 121(3) . . ?
N4 C29 C1 120.0 . . ?
N4 C29 C22 118(3) . . ?
C9 N4 Zn14 127(2) . . ?
C29 N4 Zn14 113(2) . . ?
C29 N4 C9 120.0 . . ?
C22 N10 Zn14 114(2) . . ?
C22 N10 C8 120.0 . . ?
C8 N10 Zn14 126(2) . . ?
N10 C22 C29 114(3) . . ?
C7 C22 C29 126(3) . . ?
C7 C22 N10 120.0 . . ?
C22 C7 H7 120.0 . . ?
C24 C7 C22 120.0 . . ?
C24 C7 H7 120.0 . . ?
C7 C24 H24 120.0 . . ?
C7 C24 C4 120.0 . . ?
C4 C24 H24 120.0 . . ?
C24 C4 H4 120.0 . . ?
C8 C4 C24 120.0 . . ?
C8 C4 H4 120.0 . . ?
N10 C8 H8 120.0 . . ?
C4 C8 N10 120.0 . . ?
C4 C8 H8 120.0 . . ?
N1 C3 C6 116(4) . . ?
N1 C3 C31 122(5) . . ?
C31 C3 C6 122(4) . . ?
C31 C5 H5 120.6 . . ?
C34 C5 H5 120.6 . . ?
C34 C5 C31 119(6) . . ?
N1 C17 H17 119.6 . . ?
N1 C17 C34 121(5) . . ?
C34 C17 H17 119.6 . . ?
C3 C31 H31 120.2 . . ?
C5 C31 C3 120(5) . . ?
C5 C31 H31 120.2 . . ?
C5 C34 C17 119(6) . . ?
C5 C34 H34 120.6 . . ?
C17 C34 H34 120.6 . . ?
W2 O23 W4 91(3) 3_566 . ?
W5 O23 W2 93(4) . 3_566 ?
W5 O23 W4 93(2) . . ?
Si1 O23 W2 123(4) . 3_566 ?
Si1 O23 W4 121(5) . . ?
Si1 O23 W5 126(5) . . ?
Si1 O23 O43 59(4) . 3_566 ?
Si1 O23 O25 55(3) . 3_566 ?
O43 O23 W2 134(6) 3_566 3_566 ?
O43 O23 W4 130(5) 3_566 . ?
O43 O23 W5 67(3) 3_566 . ?
O25 O23 W2 68(4) 3_566 3_566 ?
O25 O23 W4 127(4) 3_566 . ?
O25 O23 W5 135(5) 3_566 . ?
O25 O23 O43 96(5) 3_566 3_566 ?
W1 O25 W2 93.9(19) . . ?
W1 O25 W6 92.0(19) . . ?
W2 O25 W6 91.6(18) . . ?
Si1 O25 W1 126(3) . . ?
Si1 O25 W2 124(3) . . ?
Si1 O25 W6 120(3) . . ?
Si1 O25 O43 59(3) . 3_566 ?
Si1 O25 O23 55(4) . 3_566 ?
O43 O25 W1 67(3) 3_566 . ?
O43 O25 W2 133(3) 3_566 . ?
O43 O25 W6 129(3) 3_566 . ?
O23 O25 W1 137(4) 3_566 . ?
O23 O25 W2 69(4) 3_566 . ?
O23 O25 W6 126(4) 3_566 . ?
O23 O25 O43 95(5) 3_566 3_566 ?
W6 O30 W4 96(2) . . ?
W8 O30 W4 96(2) 3_566 . ?
W8 O30 W6 97(2) 3_566 . ?
Si1 O30 W4 119(3) . . ?
Si1 O30 W6 122(3) . . ?
Si1 O30 W8 121(3) . 3_566 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn14 N1 C3 C6 -5(6) . . . . ?
Zn14 N1 C3 C31 177(4) . . . . ?
Zn14 N1 C17 C34 -178(4) . . . . ?
Zn14 N2 C6 C18 167(2) . . . . ?
Zn14 N2 C6 C3 -19(3) . . . . ?
Zn14 N2 C10 C43 -165(2) . . . . ?
Zn14 N10 C22 C29 -13(4) . . . . ?
Zn14 N10 C22 C7 172(3) . . . . ?
Zn14 N10 C8 C4 -171(3) . . . . ?
O1 W8 O32 W1 156(4) . . . . ?
O2 W6 O17 W4 -163(6) . . . . ?
O2 W6 O29 W1 155(6) . . . . ?
O2 W6 O39 W8 142(7) . . . 3_566 ?
O3 W2 O15 W6 158(4) . . . . ?
O3 W2 O18 W1 -150(4) . . . . ?
O3 W2 O27 W5 -162(4) . . . 3_566 ?
O3 W2 O31 W4 161(7) . . . 3_566 ?
O5 W1 O29 W6 108(6) . . . . ?
O5 W5 O12 W8 56(6) . . . . ?
O7 W5 O12 W8 155(6) . . . . ?
O9 W4 O41 W5 -160(7) . . . . ?
O10 W1 O5 W5 156(4) . . . . ?
O10 W1 O29 W6 -153(6) . . . . ?
O12 W8 O1 Zn14 -165(5) . . . . ?
O12 W8 O32 W1 55(4) . . . . ?
O15 W2 O18 W1 -52(5) . . . . ?
O15 W2 O27 W5 100(5) . . . 3_566 ?
O15 W2 O31 W4 -19(15) . . . 3_566 ?
O15 W6 O17 W4 16(11) . . . . ?
O15 W6 O29 W1 51(6) . . . . ?
O15 W6 O39 W8 -113(8) . . . 3_566 ?
O17 W4 O41 W5 99(7) . . . . ?
O17 W6 O29 W1 -107(6) . . . . ?
O17 W6 O39 W8 45(8) . . . 3_566 ?
O18 W1 O5 W5 -18(8) . . . . ?
O18 W1 O29 W6 -52(6) . . . . ?
O18 W2 O15 W6 59(5) . . . . ?
O18 W2 O27 W5 18(9) . . . 3_566 ?
O18 W2 O31 W4 -99(8) . . . 3_566 ?
O20 W4 O41 W5 10(14) . . . . ?
O20 W8 O1 Zn14 15(5) 3_566 . . . ?
O20 W8 O32 W1 -105(4) 3_566 . . . ?
O27 W2 O15 W6 -101(5) . . . . ?
O27 W2 O18 W1 30(8) . . . . ?
O27 W2 O31 W4 61(8) . . . 3_566 ?
O27 W5 O12 W8 -103(6) 3_566 . . . ?
O29 W1 O5 W5 -99(4) . . . . ?
O29 W6 O17 W4 91(6) . . . . ?
O29 W6 O39 W8 -42(10) . . . 3_566 ?
O31 W2 O15 W6 -21(11) . . . . ?
O31 W2 O18 W1 109(5) . . . . ?
O31 W2 O27 W5 -61(6) . . . 3_566 ?
O31 W4 O41 W5 -63(7) 3_566 . . . ?
O32 W1 O5 W5 54(4) . . . . ?
O32 W1 O29 W6 26(9) . . . . ?
O32 W8 O1 Zn14 106(5) . . . . ?
O39 W6 O17 W4 -59(7) . . . . ?
O39 W6 O29 W1 -21(9) . . . . ?
O39 W8 O1 Zn14 -79(5) 3_566 . . . ?
O39 W8 O32 W1 -13(7) 3_566 . . . ?
O41 W5 O12 W8 -29(11) . . . . ?
O43 W1 O5 W5 -6(3) 3_566 . . . ?
O43 W1 O29 W6 44(6) 3_566 . . . ?
O43 W5 O12 W8 -5(5) 3_566 . . . ?
O43 W8 O1 Zn14 150(6) 3_566 . . . ?
O43 W8 O32 W1 -5(4) 3_566 . . . ?
O43 Si1 O23 W2 125(6) 3_566 . . 3_566 ?
O43 Si1 O23 W2 -55(6) . . . 3_566 ?
O43 Si1 O23 W4 -120(6) 3_566 . . . ?
O43 Si1 O23 W4 60(6) . . . . ?
O43 Si1 O23 W5 -180(5) . . . . ?
O43 Si1 O23 W5 0(5) 3_566 . . . ?
O43 Si1 O23 O43 180.001(1) . . . 3_566 ?
O43 Si1 O23 O25 -56(4) . . . 3_566 ?
O43 Si1 O23 O25 124(4) 3_566 . . 3_566 ?
O43 Si1 O25 W1 2(3) 3_566 . . . ?
O43 Si1 O25 W1 -178(3) . . . . ?
O43 Si1 O25 W2 56(4) . . . . ?
O43 Si1 O25 W2 -124(4) 3_566 . . . ?
O43 Si1 O25 W6 -60(4) . . . . ?
O43 Si1 O25 W6 120(4) 3_566 . . . ?
O43 Si1 O25 O43 180.001(19) . . . 3_566 ?
O43 Si1 O25 O23 55(4) . . . 3_566 ?
O43 Si1 O25 O23 -125(4) 3_566 . . 3_566 ?
O43 Si1 O30 W4 -119(4) . . . . ?
O43 Si1 O30 W4 61(4) 3_566 . . . ?
O43 Si1 O30 W6 121(4) . . . . ?
O43 Si1 O30 W6 -59(4) 3_566 . . . ?
O43 Si1 O30 W8 -2(4) . . . 3_566 ?
O43 Si1 O30 W8 178(4) 3_566 . . 3_566 ?
N1 C3 C31 C5 0(8) . . . . ?
N1 C17 C34 C5 1(9) . . . . ?
N2 C6 C18 C33 0.0 . . . . ?
N2 C6 C3 N1 16(5) . . . . ?
N2 C6 C3 C31 -167(4) . . . . ?
C6 N2 C10 C43 0.0 . . . . ?
C6 C18 C33 C43 0.0 . . . . ?
C6 C3 C31 C5 -178(5) . . . . ?
C18 C6 C3 N1 -170(3) . . . . ?
C18 C6 C3 C31 8(6) . . . . ?
C18 C33 C43 C10 0.0 . . . . ?
C33 C43 C10 N2 0.0 . . . . ?
C10 N2 C6 C18 0.0 . . . . ?
C10 N2 C6 C3 175(3) . . . . ?
C9 C23 C2 C1 0.0 . . . . ?
C23 C9 N4 Zn14 177(3) . . . . ?
C23 C9 N4 C29 0.0 . . . . ?
C23 C2 C1 C29 0.0 . . . . ?
C2 C1 C29 N4 0.0 . . . . ?
C2 C1 C29 C22 174(5) . . . . ?
C1 C29 N4 Zn14 -177(3) . . . . ?
C1 C29 N4 C9 0.0 . . . . ?
C1 C29 C22 N10 -171(2) . . . . ?
C1 C29 C22 C7 4(5) . . . . ?
C29 C22 C7 C24 -175(4) . . . . ?
N4 C9 C23 C2 0.0 . . . . ?
N4 C29 C22 N10 3(4) . . . . ?
N4 C29 C22 C7 178(3) . . . . ?
N10 C22 C7 C24 0.0 . . . . ?
C22 C29 N4 Zn14 8(4) . . . . ?
C22 C29 N4 C9 -174(4) . . . . ?
C22 N10 C8 C4 0.0 . . . . ?
C22 C7 C24 C4 0.0 . . . . ?
C7 C24 C4 C8 0.0 . . . . ?
C24 C4 C8 N10 0.0 . . . . ?
C8 N10 C22 C29 176(4) . . . . ?
C8 N10 C22 C7 0.0 . . . . ?
C3 N1 C17 C34 1(8) . . . . ?
C3 C6 C18 C33 -174(4) . . . . ?
C17 N1 C3 C6 176(4) . . . . ?
C17 N1 C3 C31 -2(8) . . . . ?
C31 C5 C34 C17 -3(9) . . . . ?
C34 C5 C31 C3 2(9) . . . . ?
O23 W2 O15 W6 -37(5) 3_566 . . . ?
O23 W2 O18 W1 41(4) 3_566 . . . ?
O23 W2 O27 W5 6(4) 3_566 . . 3_566 ?
O23 W2 O31 W4 -2(6) 3_566 . . 3_566 ?
O23 W4 O41 W5 3(6) . . . . ?
O23 W5 O12 W8 -39(6) . . . . ?
O23 Si1 O43 W1 59(5) . . . 3_566 ?
O23 Si1 O43 W1 -121(5) 3_566 . . 3_566 ?
O23 Si1 O43 W5 -180(5) . . . 3_566 ?
O23 Si1 O43 W5 0(5) 3_566 . . 3_566 ?
O23 Si1 O43 W8 -61(6) . . . 3_566 ?
O23 Si1 O43 W8 119(6) 3_566 . . 3_566 ?
O23 Si1 O43 O23 180.002(4) . . . 3_566 ?
O23 Si1 O43 O25 57(5) . . . 3_566 ?
O23 Si1 O43 O25 -123(5) 3_566 . . 3_566 ?
O23 Si1 O25 W1 126(5) 3_566 . . . ?
O23 Si1 O25 W1 -54(5) . . . . ?
O23 Si1 O25 W2 -180(4) . . . . ?
O23 Si1 O25 W2 0(4) 3_566 . . . ?
O23 Si1 O25 W6 -115(4) 3_566 . . . ?
O23 Si1 O25 W6 65(4) . . . . ?
O23 Si1 O25 O43 -55(4) . . . 3_566 ?
O23 Si1 O25 O43 125(4) 3_566 . . 3_566 ?
O23 Si1 O25 O23 180.000(18) . . . 3_566 ?
O23 Si1 O30 W4 1(4) . . . . ?
O23 Si1 O30 W4 -179(4) 3_566 . . . ?
O23 Si1 O30 W6 -118(4) . . . . ?
O23 Si1 O30 W6 62(4) 3_566 . . . ?
O23 Si1 O30 W8 -61(4) 3_566 . . 3_566 ?
O23 Si1 O30 W8 119(4) . . . 3_566 ?
O25 W1 O5 W5 -37(4) . . . . ?
O25 W1 O29 W6 10(5) . . . . ?
O25 W2 O15 W6 -4(4) . . . . ?
O25 W2 O18 W1 11(4) . . . . ?
O25 W2 O27 W5 35(5) . . . 3_566 ?
O25 W2 O31 W4 -35(8) . . . 3_566 ?
O25 W6 O17 W4 31(6) . . . . ?
O25 W6 O29 W1 -10(5) . . . . ?
O25 W6 O39 W8 -51(7) . . . 3_566 ?
O25 Si1 O43 W1 -178(3) . . . 3_566 ?
O25 Si1 O43 W1 2(3) 3_566 . . 3_566 ?
O25 Si1 O43 W5 -56(5) . . . 3_566 ?
O25 Si1 O43 W5 124(5) 3_566 . . 3_566 ?
O25 Si1 O43 W8 62(5) . . . 3_566 ?
O25 Si1 O43 W8 -118(5) 3_566 . . 3_566 ?
O25 Si1 O43 O23 -57(5) . . . 3_566 ?
O25 Si1 O43 O23 123(5) 3_566 . . 3_566 ?
O25 Si1 O43 O25 180.00(2) . . . 3_566 ?
O25 Si1 O23 W2 -180(4) . . . 3_566 ?
O25 Si1 O23 W2 0(4) 3_566 . . 3_566 ?
O25 Si1 O23 W4 -65(5) . . . . ?
O25 Si1 O23 W4 115(5) 3_566 . . . ?
O25 Si1 O23 W5 -124(6) 3_566 . . . ?
O25 Si1 O23 W5 56(6) . . . . ?
O25 Si1 O23 O43 56(4) . . . 3_566 ?
O25 Si1 O23 O43 -124(4) 3_566 . . 3_566 ?
O25 Si1 O23 O25 180.001(14) . . . 3_566 ?
O25 Si1 O30 W4 -61(4) 3_566 . . . ?
O25 Si1 O30 W4 119(4) . . . . ?
O25 Si1 O30 W6 0(3) . . . . ?
O25 Si1 O30 W6 180(3) 3_566 . . . ?
O25 Si1 O30 W8 57(4) 3_566 . . 3_566 ?
O25 Si1 O30 W8 -123(4) . . . 3_566 ?
O30 W4 O41 W5 35(7) . . . . ?
O30 W6 O17 W4 -2(5) . . . . ?
O30 W6 O29 W1 -43(6) . . . . ?
O30 W6 O39 W8 -16(6) . . . 3_566 ?
O30 W8 O1 Zn14 -32(8) 3_566 . . . ?
O30 W8 O32 W1 -39(4) 3_566 . . . ?
O30 Si1 O43 W1 -59(4) 3_566 . . 3_566 ?
O30 Si1 O43 W1 121(4) . . . 3_566 ?
O30 Si1 O43 W5 63(5) 3_566 . . 3_566 ?
O30 Si1 O43 W5 -117(5) . . . 3_566 ?
O30 Si1 O43 W8 1(4) . . . 3_566 ?
O30 Si1 O43 W8 -179(4) 3_566 . . 3_566 ?
O30 Si1 O43 O23 63(5) 3_566 . . 3_566 ?
O30 Si1 O43 O23 -117(5) . . . 3_566 ?
O30 Si1 O43 O25 -61(3) 3_566 . . 3_566 ?
O30 Si1 O43 O25 119(3) . . . 3_566 ?
O30 Si1 O23 W2 64(5) 3_566 . . 3_566 ?
O30 Si1 O23 W2 -116(5) . . . 3_566 ?
O30 Si1 O23 W4 -1(4) . . . . ?
O30 Si1 O23 W4 179(4) 3_566 . . . ?
O30 Si1 O23 W5 -61(6) 3_566 . . . ?
O30 Si1 O23 W5 119(6) . . . . ?
O30 Si1 O23 O43 119(4) . . . 3_566 ?
O30 Si1 O23 O43 -61(4) 3_566 . . 3_566 ?
O30 Si1 O23 O25 63(3) 3_566 . . 3_566 ?
O30 Si1 O23 O25 -117(3) . . . 3_566 ?
O30 Si1 O25 W1 62(4) 3_566 . . . ?
O30 Si1 O25 W1 -118(4) . . . . ?
O30 Si1 O25 W2 116(4) . . . . ?
O30 Si1 O25 W2 -64(4) 3_566 . . . ?
O30 Si1 O25 W6 0(3) . . . . ?
O30 Si1 O25 W6 -180(3) 3_566 . . . ?
O30 Si1 O25 O43 60(3) 3_566 . . 3_566 ?
O30 Si1 O25 O43 -120(3) . . . 3_566 ?
O30 Si1 O25 O23 115(4) . . . 3_566 ?
O30 Si1 O25 O23 -65(4) 3_566 . . 3_566 ?

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 2306265'
loop_
_audit_author_name
_audit_author_address
'xiaobing cui'
;jilin university
China
;
_audit_update_record             
;
2023-11-07 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT213_4                   
; 
PROBLEM:  Atom O46             has ADP max/min Ratio .....        5.9 oblate   
RESPONSE:   there is severe disorder in the structure.
;

_vrf_PLAT214_4                   
; 
PROBLEM:  Atom C132      (Anion/Solvent) ADP max/min Ratio        6.4 oblate   
RESPONSE:   there is severe disorder in the structure.
;

_vrf_PLAT430_4                   
; 
PROBLEM: Short Inter D...A Contact  O4W      ..O5W      .       2.49 Ang.    
RESPONSE:   there is strong hdyrogen bonding interaction between the two
atoms
;

_vrf_PLAT971_4                   
; 
PROBLEM:  Check Calcd Resid. Dens.  0.21Ang From W8              3.81 eA-3     
RESPONSE: The maximum and minimum residual electron density peaks 
were located very close from the W8 atoms
;

_vrf_PLAT972_4                   
; 
PROBLEM:  Check Calcd Resid. Dens.  0.54Ang From W11            -5.15 eA-3     
RESPONSE: The maximum and minimum residual electron density peaks 
were located very close from the W11 atoms
;

_vrf_PLAT973_4                   
; 
PROBLEM: Check Calcd Positive Resid. Density on        W5       3.83 eA-3  
RESPONSE: The maximum and minimum residual electron density peaks 
were located very close from the W5 atoms
;

_vrf_PLAT975_4                   
; 
PROBLEM: Check Calcd Resid. Dens.  0.82Ang From O4W     .       2.24 eA-3   
RESPONSE: The maximum and minimum residual electron density peaks 
were located very close from the O4W atoms
;
# end Validation Reply Form

_audit_creation_date             2023-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O40 P W12, 2(C36 H24 N6 Zn), 5(O)'
_chemical_formula_sum            'C72 H58 N12 O45 P W12 Zn2'
_chemical_formula_weight         4179.21
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.0386(11)
_cell_length_b                   13.6743(12)
_cell_length_c                   14.7316(13)
_cell_angle_alpha                105.088(3)
_cell_angle_beta                 90.564(3)
_cell_angle_gamma                97.682(3)
_cell_volume                     2318.0(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.440
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.2892
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1323 before and 0.0734 after correction.
The Ratio of minimum to maximum transmission is 0.3881.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.994
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1897
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0767
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21389
_diffrn_reflns_point_group_measured_fraction_full 0.789
_diffrn_reflns_point_group_measured_fraction_max 0.784
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.417
_diffrn_reflns_theta_min         2.388
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.587
_reflns_Friedel_fraction_full    0.587
_reflns_Friedel_fraction_max     0.580
_reflns_number_gt                11173
_reflns_number_total             13403
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         3.393
_refine_diff_density_min         -5.486
_refine_diff_density_rms         0.365
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(4)
_refine_ls_extinction_coef       0.00049(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1210
_refine_ls_number_reflns         13403
_refine_ls_number_restraints     552
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²+88.6654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1940
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(4)
 0.50(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C1-C39
 1.32 with sigma of 0.02
 C39-C24
 1.32 with sigma of 0.02
 C24-C103
 1.32 with sigma of 0.02
 C90-C93
 1.32 with sigma of 0.02
 C90-C27
 1.32 with sigma of 0.02
 C93-C22
 1.32 with sigma of 0.02
 C78-C31
 1.32 with sigma of 0.02
 C78-C80
 1.32 with sigma of 0.02
 C31-C14
 1.32 with sigma of 0.02
 C58-C4
 1.32 with sigma of 0.02
 C58-C37
 1.32 with sigma of 0.02
 C4-C36
 1.32 with sigma of 0.02
 O5-P12
 1.56 with sigma of 0.02
 P12-O12
 1.56 with sigma of 0.02
 O7-P12
 1.56 with sigma of 0.02
 C103-C39
 2.33 with sigma of 0.04
 C1-C24
 2.33 with sigma of 0.04
 C90-C22
 2.33 with sigma of 0.04
 C27-C93
 2.33 with sigma of 0.04
 C78-C14
 2.33 with sigma of 0.04
 C80-C31
 2.33 with sigma of 0.04
 C37-C4
 2.33 with sigma of 0.04
 C58-C36
 2.33 with sigma of 0.04
4. Rigid bond restraints
 P12, O7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4, C58
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C37, C58
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C48, C59
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O5 \\sim P12: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O5 \\sim O17: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O5 \\sim O6: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O5 \\sim O7: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
O5 \\sim O3: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
Uanis(O4W) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O54) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O68) \\sim Ueq, Uanis(O36)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O28) \\sim Ueq, Uanis(O33) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O2) \\sim Ueq, Uanis(O64) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O26) \\sim Ueq, Uanis(O41) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O13) \\sim Ueq, Uanis(O69) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C1) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C66)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C82) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C65) \\sim Ueq,
Uanis(C90) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C82) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C45) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(N7) \\sim Ueq, Uanis(N12) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C100) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C109)
\\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C7)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N13) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C78) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C19) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C101)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C17) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N17) \\sim Ueq, Uanis(C111) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C75) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C87) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C86) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C42) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C97) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C72) \\sim Ueq, Uanis(C76) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C93) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C12) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C58) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N23) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O35) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O20) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O3)
\\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O17) \\sim Ueq: with
sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O32) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O31) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C16) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C57) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of
11 and sigma for terminal atoms of 22
Uanis(O52) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(O30) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C13)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C57) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
: with sigma of 0.001 and sigma for terminal atoms of 0.002
6. Others
 Fixed Sof: O6(0.5) O1(0.5) O3(0.5) O4(0.5) O12(0.5) O17(0.5) O7(0.5) O5(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C42(H42), C2(H2), C18(H18), C15(H15), C116(H116), C100(H100), C89(H89),
 C111(H111), C75(H75), C66(H66), C136(H136), C117(H117), C132(H132), C120(H120),
  C97(H97), C57(H57), C82(H82), C128(H128), C35(H35), C65(H65), C74(H74),
 C78(H78), C86(H86), C90(H90), C93(H93), C101(H101), C45(H45), C3(H3), C16(H16),
  C17(H17), C24(H24), C26(H26), C31(H31), C39(H39), C58(H58), C4(H4), C5(H5),
 C59(H59), C48(H48), C19(H19), C7(H7), C6(H6), C10(H10), C9(H9), C109(H109),
 C126(H126), C41(H41), C47(H47)
7.b Fitted hexagon refined as free rotating group:
 N8(C44,C36,C42,C2,C18), N13(C61,C14,C15,C116,C100), N17(C89,C111,C75,C37,C43),
  N20(C66,C136,C117,C103,C87), N21(C72,C127,C132,C120,C97), N62(C82,C128,C35,
 C79,C76), C101(C45,C3,C22,C50,N12), N16(C5,C59,C48,C12,C11), N19(C33,C8,C19,C7,
 C6), N34(C109,C126,C41,C80,C13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.7253(2) 0.84072(17) 0.75006(16) 0.0320(6) Uani 1 1 d . . . . .
W3 W 0.7975(3) 0.6378(3) 0.9814(2) 0.0621(11) Uani 1 1 d . . . . .
W4 W 0.5023(2) 0.5951(2) 1.01471(16) 0.0413(8) Uani 1 1 d . . . . .
W5 W 0.5690(2) 0.37891(18) 0.60157(17) 0.0383(7) Uani 1 1 d . . . . .
W6 W 0.6979(2) 0.6147(2) 0.56338(16) 0.0401(7) Uani 1 1 d . . . . .
W7 W 0.4739(2) 0.37004(17) 0.82908(17) 0.0330(6) Uani 1 1 d . . . . .
W8 W 0.6305(2) 0.83176(18) 0.97719(17) 0.0393(7) Uani 1 1 d . . . . .
W9 W 0.4312(3) 0.79918(19) 0.78740(18) 0.0460(8) Uani 1 1 d . . . . .
W10 W 0.4036(3) 0.5720(2) 0.59680(19) 0.0569(10) Uani 1 1 d . . . . .
W11 W 0.8906(4) 0.6478(3) 0.7550(3) 0.0740(12) Uani 1 1 d . . . . .
P12 P 0.6012(16) 0.6045(14) 0.7894(12) 0.0189(11) Uani 1 1 d D U . . .
W13 W 0.3087(4) 0.5609(3) 0.8231(3) 0.0685(11) Uani 1 1 d . . . . .
Zn14 Zn 0.3391(6) 0.1850(6) 0.1067(5) 0.0319(17) Uani 1 1 d . . . . .
Zn15 Zn 0.8589(6) 1.0237(6) 0.4721(5) 0.0334(17) Uani 1 1 d . . . . .
N7 N 0.717(3) 1.036(3) 0.556(3) 0.024(9) Uani 1 1 d . U . . .
N8 N 0.483(2) 0.170(2) 0.030(2) 0.037(12) Uani 1 1 d G . . . .
C44 C 0.571(3) 0.250(2) 0.0576(19) 0.037(13) Uani 1 1 d G U . . .
C36 C 0.666(2) 0.2513(19) 0.006(2) 0.027(10) Uani 1 1 d DG . . . .
C42 C 0.6747(19) 0.172(2) -0.0739(19) 0.033(11) Uani 1 1 d G U . . .
H42 H 0.740182 0.172629 -0.109249 0.040 Uiso 1 1 calc R U . . .
C2 C 0.587(2) 0.0918(17) -0.1018(15) 0.021(7) Uani 1 1 d G U . . .
H2 H 0.592722 0.037563 -0.156269 0.025 Uiso 1 1 calc R U . . .
C18 C 0.4912(19) 0.091(2) -0.050(2) 0.033(12) Uani 1 1 d G U . . .
H18 H 0.431324 0.035972 -0.069140 0.040 Uiso 1 1 calc R U . . .
O9 O 0.894(4) 0.653(4) 1.082(3) 0.047(10) Uani 1 1 d . . . . .
O10 O 0.698(4) 0.756(4) 0.621(4) 0.064(16) Uani 1 1 d . . . . .
O11 O 0.491(4) 0.454(4) 0.949(3) 0.057(15) Uani 1 1 d . . . . .
N13 N 0.375(3) 0.100(3) 0.2024(18) 0.047(12) Uani 1 1 d G U . . .
C61 C 0.330(3) 0.129(3) 0.290(2) 0.050(13) Uani 1 1 d G U . . .
C14 C 0.368(3) 0.095(3) 0.3644(17) 0.041(12) Uani 1 1 d DG . . . .
C15 C 0.452(3) 0.033(3) 0.3508(19) 0.063(15) Uani 1 1 d G . . . .
H15 H 0.478770 0.009587 0.401516 0.075 Uiso 1 1 calc R U . . .
C116 C 0.498(3) 0.004(3) 0.263(2) 0.07(2) Uani 1 1 d G . . . .
H116 H 0.555037 -0.038680 0.253667 0.085 Uiso 1 1 calc R U . . .
C100 C 0.459(3) 0.038(3) 0.1888(17) 0.033(9) Uani 1 1 d G U . . .
H100 H 0.490059 0.017983 0.128735 0.039 Uiso 1 1 calc R U . . .
O14 O 0.837(4) 0.315(4) 0.791(4) 0.063(14) Uani 1 1 d . U . . .
O15 O 0.310(4) 0.560(5) 0.516(4) 0.063(14) Uani 1 1 d . . . . .
N17 N 0.462(2) 0.3114(18) 0.1855(18) 0.034(9) Uani 1 1 d G U . . .
C89 C 0.4490(19) 0.380(2) 0.2714(17) 0.033(9) Uani 1 1 d G U . . .
H89 H 0.381989 0.372174 0.303801 0.040 Uiso 1 1 calc R U . . .
C111 C 0.534(2) 0.4601(19) 0.3098(15) 0.032(8) Uani 1 1 d G U . . .
H111 H 0.524993 0.507008 0.368472 0.039 Uiso 1 1 calc R U . . .
C75 C 0.632(2) 0.472(2) 0.262(2) 0.034(9) Uani 1 1 d G U . . .
H75 H 0.690125 0.526322 0.288549 0.040 Uiso 1 1 calc R U . . .
C37 C 0.645(2) 0.403(3) 0.176(2) 0.054(13) Uani 1 1 d DG U . . .
C43 C 0.560(3) 0.323(2) 0.1380(17) 0.030(11) Uani 1 1 d G U . . .
N20 N 0.953(2) 0.945(2) 0.544(2) 0.037(12) Uani 1 1 d G . . . .
C66 C 0.940(2) 0.841(2) 0.536(2) 0.033(10) Uani 1 1 d G U . . .
H66 H 0.880629 0.796636 0.497199 0.040 Uiso 1 1 calc R U . . .
C136 C 1.016(3) 0.8012(17) 0.584(2) 0.053(14) Uani 1 1 d G . . . .
H136 H 1.007325 0.729724 0.577777 0.064 Uiso 1 1 calc R U . . .
C117 C 1.103(3) 0.866(2) 0.640(2) 0.058(16) Uani 1 1 d G . . . .
H117 H 1.154476 0.838832 0.672614 0.069 Uiso 1 1 calc R U . . .
C103 C 1.115(2) 0.971(2) 0.648(2) 0.039(10) Uani 1 1 d DG U . . .
C87 C 1.040(3) 1.0103(17) 0.601(2) 0.043(12) Uani 1 1 d G U . . .
N21 N 0.809(3) 1.113(3) 0.3822(19) 0.047(12) Uani 1 1 d G . . . .
C72 C 0.857(3) 1.088(3) 0.295(2) 0.035(10) Uani 1 1 d G U . . .
C127 C 0.833(4) 1.135(4) 0.226(2) 0.09(3) Uani 1 1 d G . . . .
C132 C 0.760(5) 1.209(4) 0.244(3) 0.14(4) Uani 1 1 d G . . . .
H132 H 0.743479 1.241197 0.197213 0.163 Uiso 1 1 calc R U . . .
C120 C 0.712(4) 1.234(3) 0.331(3) 0.070(18) Uani 1 1 d G . . . .
H120 H 0.662953 1.284314 0.343693 0.084 Uiso 1 1 calc R U . . .
C97 C 0.737(3) 1.187(3) 0.400(2) 0.066(16) Uani 1 1 d G U . . .
H97 H 0.704279 1.204148 0.459724 0.080 Uiso 1 1 calc R U . . .
N23 N 0.964(3) 1.148(3) 0.571(3) 0.033(11) Uani 1 1 d . U . . .
O24 O 0.350(4) 0.891(3) 0.784(3) 0.044(11) Uani 1 1 d . . . . .
O26 O 0.641(2) 0.379(2) 0.8372(18) 0.034(6) Uani 1 1 d . U . . .
C27 C 0.523(4) 0.945(3) 0.567(3) 0.033(10) Uani 1 1 d D U . . .
O28 O 0.546(2) 0.605(2) 0.531(2) 0.038(6) Uani 1 1 d . U . . .
O29 O 0.139(5) 0.542(4) 0.851(4) 0.09(2) Uani 1 1 d . . . . .
O30 O 0.475(2) 0.598(2) 1.1275(19) 0.038(6) Uani 1 1 d . U . . .
O31 O 1.031(3) 0.661(3) 0.738(3) 0.043(8) Uani 1 1 d . U . . .
O32 O 0.667(3) 0.590(2) 1.013(2) 0.046(7) Uani 1 1 d . U . . .
O33 O 0.579(2) 0.867(2) 0.748(2) 0.044(7) Uani 1 1 d . U . . .
C34 C 0.631(3) 0.958(3) 0.525(2) 0.022(10) Uani 1 1 d . U . . .
O35 O 0.440(2) 0.451(2) 0.596(2) 0.045(7) Uani 1 1 d . U . . .
O36 O 0.764(3) 0.633(3) 0.463(2) 0.057(9) Uani 1 1 d . U . . .
O41 O 0.792(2) 0.9487(19) 0.7248(18) 0.035(6) Uani 1 1 d . U . . .
O42 O 0.836(4) 0.611(4) 0.635(3) 0.056(12) Uani 1 1 d . . . . .
O46 O 0.375(4) 0.592(3) 0.959(3) 0.054(13) Uani 1 1 d . . . . .
O49 O 0.843(3) 0.509(2) 0.7421(17) 0.049(7) Uani 1 1 d . . . . .
O51 O 0.652(3) 0.480(3) 0.571(2) 0.046(8) Uani 1 1 d . . . . .
O52 O 0.709(2) 0.382(2) 0.673(2) 0.042(7) Uani 1 1 d . U . . .
O53 O 0.764(2) 0.506(2) 0.9036(19) 0.043(7) Uani 1 1 d . . . . .
O54 O 0.569(2) 0.261(2) 0.5200(19) 0.043(7) Uani 1 1 d . U . . .
O55 O 0.343(3) 0.425(4) 0.820(3) 0.043(10) Uani 1 1 d . . . . .
O56 O 0.532(3) 0.746(3) 1.051(2) 0.049(9) Uani 1 1 d . . . . .
C57 C 0.698(3) 1.107(3) 0.628(3) 0.033(11) Uani 1 1 d . U . . .
H57 H 0.754004 1.164121 0.651884 0.040 Uiso 1 1 calc R U . . .
O60 O 0.484(4) 0.338(5) 0.701(3) 0.09(2) Uani 1 1 d . . . . .
N62 N 0.976(3) 0.986(3) 0.3577(19) 0.043(12) Uani 1 1 d G . . . .
C82 C 1.056(3) 0.921(3) 0.348(2) 0.063(15) Uani 1 1 d G U . . .
H82 H 1.074577 0.894444 0.399415 0.076 Uiso 1 1 calc R U . . .
C128 C 1.110(3) 0.894(3) 0.264(3) 0.07(2) Uani 1 1 d G . . . .
H128 H 1.165625 0.849489 0.258038 0.085 Uiso 1 1 calc R U . . .
C35 C 1.084(3) 0.933(3) 0.190(2) 0.079(18) Uani 1 1 d G U . . .
H35 H 1.120756 0.914486 0.132349 0.095 Uiso 1 1 calc R U . . .
C79 C 1.003(3) 0.998(3) 0.199(2) 0.051(13) Uani 1 1 d G U . . .
C76 C 0.949(3) 1.025(2) 0.283(2) 0.027(10) Uani 1 1 d G U . . .
O63 O 0.843(4) 0.779(4) 0.779(3) 0.061(13) Uani 1 1 d . . . . .
O64 O 0.659(3) 0.928(2) 1.076(2) 0.051(7) Uani 1 1 d . U . . .
C65 C 0.584(4) 1.101(3) 0.676(3) 0.038(10) Uani 1 1 d . U . . .
H65 H 0.571682 1.153996 0.729740 0.046 Uiso 1 1 calc R U . . .
C67 C 1.039(4) 1.109(3) 0.614(3) 0.029(11) Uani 1 1 d . U . . .
O68 O 0.928(3) 0.671(2) 0.898(2) 0.053(7) Uani 1 1 d . U . . .
O69 O 0.707(4) 0.872(4) 0.887(4) 0.065(12) Uani 1 1 d . U . . .
O70 O 0.287(3) 0.713(2) 0.826(2) 0.057(9) Uani 1 1 d . . . . .
C74 C 0.509(4) 1.026(3) 0.646(3) 0.036(11) Uani 1 1 d . U . . .
H74 H 0.440498 1.023723 0.676348 0.043 Uiso 1 1 calc R U . . .
C78 C 0.258(4) 0.205(3) 0.464(2) 0.055(12) Uani 1 1 d D U . . .
H78 H 0.245667 0.241017 0.526515 0.066 Uiso 1 1 calc R U . . .
C86 C 0.973(5) 1.245(4) 0.592(4) 0.052(14) Uani 1 1 d . U . . .
H86 H 0.924698 1.275917 0.559258 0.062 Uiso 1 1 calc R U . . .
C90 C 0.445(4) 0.864(4) 0.527(4) 0.054(13) Uani 1 1 d D U . . .
H90 H 0.375266 0.857917 0.556138 0.065 Uiso 1 1 calc R U . . .
C93 C 0.460(3) 0.792(4) 0.448(3) 0.046(11) Uani 1 1 d D U . . .
H93 H 0.403338 0.735802 0.424467 0.055 Uiso 1 1 calc R U . . .
C101 C 0.760(2) 0.812(2) 0.3139(18) 0.042(10) Uani 1 1 d G U . . .
H101 H 0.828726 0.816338 0.283473 0.051 Uiso 1 1 calc R U . . .
C45 C 0.673(3) 0.734(2) 0.2752(19) 0.069(15) Uani 1 1 d G U . . .
H45 H 0.682993 0.684323 0.218360 0.082 Uiso 1 1 calc R U . . .
C3 C 0.572(2) 0.728(2) 0.320(2) 0.079(19) Uani 1 1 d G U . . .
H3 H 0.513025 0.674210 0.293373 0.095 Uiso 1 1 calc R U . . .
C22 C 0.5578(19) 0.800(2) 0.4030(19) 0.026(9) Uani 1 1 d DG . . . .
C50 C 0.644(2) 0.879(2) 0.4417(15) 0.037(13) Uani 1 1 d G . . . .
N12 N 0.7453(19) 0.8846(18) 0.3972(17) 0.020(7) Uani 1 1 d G U . . .
C16 C 1.053(4) 1.311(3) 0.661(3) 0.044(10) Uani 1 1 d . U . . .
H16 H 1.046031 1.380982 0.684500 0.052 Uiso 1 1 calc R U . . .
C17 C 1.130(3) 1.278(3) 0.691(3) 0.035(9) Uani 1 1 d . U . . .
H17 H 1.190213 1.324012 0.727382 0.042 Uiso 1 1 calc R U . . .
C1 C 1.132(5) 1.162(4) 0.671(4) 0.049(12) Uani 1 1 d D U . . .
C24 C 1.202(2) 1.023(2) 0.702(2) 0.028(8) Uani 1 1 d D U . . .
H24 H 1.255733 0.992146 0.728566 0.034 Uiso 1 1 calc R U . . .
C26 C 0.862(5) 1.088(5) 0.126(4) 0.064(15) Uani 1 1 d . U . . .
H26 H 0.820613 1.093742 0.072792 0.076 Uiso 1 1 calc R U . . .
C31 C 0.316(4) 0.125(4) 0.445(3) 0.056(14) Uani 1 1 d D U . . .
H31 H 0.320091 0.088379 0.491419 0.067 Uiso 1 1 calc R U . . .
C39 C 1.207(5) 1.124(3) 0.715(5) 0.073(19) Uani 1 1 d D U . . .
H39 H 1.264845 1.169574 0.755014 0.088 Uiso 1 1 calc R U . . .
O19 O 0.368(3) 0.7179(19) 0.6592(17) 0.044(7) Uani 1 1 d . . . . .
O13 O 0.514(3) 0.866(3) 0.918(2) 0.060(9) Uani 1 1 d . U . . .
C58 C 0.735(4) 0.405(4) 0.121(3) 0.063(12) Uani 1 1 d D U . . .
H58 H 0.793701 0.461480 0.138887 0.075 Uiso 1 1 calc R U . . .
C4 C 0.745(4) 0.331(3) 0.042(3) 0.056(14) Uani 1 1 d D U . . .
H4 H 0.813005 0.336438 0.009419 0.068 Uiso 1 1 calc R U . . .
W2 W 0.7684(3) 0.4116(2) 0.79107(19) 0.0467(9) Uani 1 1 d . . . . .
O2 O 0.443(3) 0.245(2) 0.831(2) 0.046(7) Uani 1 1 d . U . . .
N16 N 0.254(2) 0.272(2) 0.034(2) 0.039(12) Uani 1 1 d G . . . .
C5 C 0.264(3) 0.378(2) 0.056(3) 0.08(2) Uani 1 1 d G . . . .
H5 H 0.324701 0.418466 0.095059 0.097 Uiso 1 1 calc R U . . .
C59 C 0.184(3) 0.4241(19) 0.019(3) 0.051(12) Uani 1 1 d G U . . .
H59 H 0.190973 0.496562 0.033910 0.062 Uiso 1 1 calc R U . . .
C48 C 0.095(3) 0.364(3) -0.039(2) 0.054(13) Uani 1 1 d G U . . .
H48 H 0.040672 0.396104 -0.063409 0.065 Uiso 1 1 calc R U . . .
C12 C 0.085(3) 0.258(3) -0.060(2) 0.053(13) Uani 1 1 d G U . . .
C11 C 0.165(3) 0.2119(19) -0.024(2) 0.032(10) Uani 1 1 d G U . . .
N19 N 0.233(3) 0.064(2) 0.008(2) 0.046(15) Uani 1 1 d G . . . .
C33 C 0.152(3) 0.0956(18) -0.041(2) 0.048(18) Uani 1 1 d G . . . .
C8 C 0.076(2) 0.023(2) -0.104(2) 0.034(10) Uani 1 1 d G . . . .
C19 C 0.081(2) -0.080(2) -0.117(2) 0.073(19) Uani 1 1 d G U . . .
H19 H 0.028991 -0.129669 -0.160057 0.088 Uiso 1 1 calc R U . . .
C7 C 0.163(3) -0.1118(18) -0.068(2) 0.031(9) Uani 1 1 d G U . . .
H7 H 0.166332 -0.182682 -0.077564 0.037 Uiso 1 1 calc R U . . .
C6 C 0.239(2) -0.040(2) -0.006(2) 0.043(13) Uani 1 1 d G U . . .
H6 H 0.294628 -0.061140 0.027648 0.052 Uiso 1 1 calc R U . . .
C10 C -0.009(4) 0.149(5) -0.135(3) 0.055(12) Uani 1 1 d . U . . .
H10 H -0.065313 0.166079 -0.171394 0.066 Uiso 1 1 calc R U . . .
C9 C -0.008(4) 0.071(4) -0.142(3) 0.041(12) Uani 1 1 d . . . . .
H9 H -0.069051 0.025376 -0.177488 0.049 Uiso 1 1 calc R U . . .
N34 N 0.217(3) 0.212(3) 0.2234(17) 0.049(14) Uani 1 1 d G . . . .
C109 C 0.131(3) 0.273(3) 0.231(2) 0.044(11) Uani 1 1 d G U . . .
H109 H 0.101677 0.286514 0.176710 0.052 Uiso 1 1 calc R U . . .
C126 C 0.090(3) 0.313(3) 0.319(3) 0.12(4) Uani 1 1 d G . . . .
H126 H 0.031806 0.354281 0.324064 0.149 Uiso 1 1 calc R U . . .
C41 C 0.134(3) 0.292(3) 0.3985(19) 0.062(14) Uani 1 1 d G U . . .
H41 H 0.105249 0.319900 0.458325 0.075 Uiso 1 1 calc R U . . .
C80 C 0.219(3) 0.232(3) 0.3907(18) 0.050(13) Uani 1 1 d DG . . . .
C13 C 0.260(3) 0.191(3) 0.303(2) 0.048(14) Uani 1 1 d G U . . .
C47 C 0.950(4) 1.038(4) 0.120(3) 0.056(12) Uani 1 1 d . U . . .
H47 H 0.985820 1.025894 0.061806 0.067 Uiso 1 1 calc R U . . .
O16 O 0.342(2) 0.5295(19) 0.6949(16) 0.040(6) Uani 1 1 d . . . . .
O5W O 0.089(4) 0.548(5) 0.545(4) 0.12(2) Uani 1 1 d . . . . .
O1W O 0.116(5) 0.675(5) 0.005(5) 0.15(3) Uani 1 1 d . . . . .
O2W O 0.313(4) 0.797(4) 1.104(3) 0.098(16) Uani 1 1 d . . . . .
O3W O -0.058(4) 0.546(4) 0.369(4) 0.123(18) Uani 1 1 d . . . . .
O6 O 0.613(5) 0.650(5) 0.895(4) 0.015(11) Uani 0.5 1 d . U P . .
O1 O 0.608(5) 0.716(4) 0.810(4) 0.016(12) Uani 0.5 1 d . U P . .
O3 O 0.587(6) 0.553(5) 0.683(5) 0.023(14) Uani 0.5 1 d . U P . .
O4 O 0.659(6) 0.645(5) 0.756(5) 0.061(15) Uani 0.5 1 d . U P . .
O12 O 0.726(3) 0.584(5) 0.816(4) 0.017(11) Uani 0.5 1 d D U P . .
O17 O 0.593(5) 0.487(4) 0.754(4) 0.017(11) Uani 0.5 1 d . U P . .
O7 O 0.484(4) 0.629(5) 0.756(5) 0.035(14) Uani 0.5 1 d D U P . .
O5 O 0.516(2) 0.548(2) 0.846(2) 0.001(6) Uiso 0.5 1 d D U P . .
O20 O 0.744(2) 0.780(2) 1.0223(19) 0.038(6) Uani 1 1 d . U . . .
O4W O 0.912(7) 1.426(6) 0.522(6) 0.16(3) Uani 1 1 d . 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
W1 O10 1.95(5) . ?
W1 O33 1.85(3) . ?
W1 O41 1.71(3) . ?
W1 O63 1.84(5) . ?
W1 O69 1.97(5) . ?
W1 O1 2.42(6) . ?
W3 O9 1.82(4) . ?
W3 O32 1.74(3) . ?
W3 O53 1.86(3) . ?
W3 O68 2.08(3) . ?
W3 O12 2.47(6) . ?
W3 O20 2.07(3) . ?
W4 O11 1.91(5) . ?
W4 O30 1.69(3) . ?
W4 O32 1.99(3) . ?
W4 O46 1.72(4) . ?
W4 O56 1.97(3) . ?
W4 O6 2.43(6) . ?
W4 O5 2.42(3) . ?
W5 O35 1.95(3) . ?
W5 O51 1.76(4) . ?
W5 O52 1.97(3) . ?
W5 O54 1.74(3) . ?
W5 O60 1.94(5) . ?
W5 O3 2.34(7) . ?
W5 O17 2.34(5) . ?
W6 O10 1.90(4) . ?
W6 O28 1.87(3) . ?
W6 O36 1.75(4) . ?
W6 O42 1.97(4) . ?
W6 O51 1.88(4) . ?
W6 O3 2.47(7) . ?
W7 O11 1.83(4) . ?
W7 O26 2.00(3) . ?
W7 O55 1.85(4) . ?
W7 O60 1.84(4) . ?
W7 O2 1.70(3) . ?
W7 O17 2.49(6) . ?
W7 O5 2.36(3) . ?
W8 O56 2.06(3) . ?
W8 O64 1.68(3) . ?
W8 O69 1.79(5) . ?
W8 O13 1.82(3) . ?
W8 O6 2.45(6) . ?
W8 O20 1.82(3) . ?
W9 O24 1.70(3) . ?
W9 O33 2.05(3) . ?
W9 O70 2.13(4) . ?
W9 O19 2.01(3) . ?
W9 O13 2.09(4) . ?
W9 O7 2.42(6) . ?
W10 O15 1.59(5) . ?
W10 O28 2.03(3) . ?
W10 O35 1.77(3) . ?
W10 O19 2.07(3) . ?
W10 O16 1.82(2) . ?
W10 O7 2.42(6) . ?
W11 O31 1.70(4) . ?
W11 O42 1.80(4) . ?
W11 O49 1.87(3) . ?
W11 O63 1.90(5) . ?
W11 O68 2.09(3) . ?
W11 O12 2.35(6) . ?
P12 O6 1.51(6) . ?
P12 O1 1.47(6) . ?
P12 O3 1.55(7) . ?
P12 O4 1.04(8) . ?
P12 O12 1.62(2) . ?
P12 O17 1.54(6) . ?
P12 O7 1.59(2) . ?
P12 O5 1.57(2) . ?
W13 O29 2.08(6) . ?
W13 O46 2.07(4) . ?
W13 O55 1.95(5) . ?
W13 O70 2.12(3) . ?
W13 O16 1.88(2) . ?
W13 O7 2.51(8) . ?
Zn14 N8 2.08(2) . ?
Zn14 N13 2.12(2) . ?
Zn14 N17 2.18(2) . ?
Zn14 N16 2.14(2) . ?
Zn14 N19 2.15(2) . ?
Zn14 N34 2.27(3) . ?
Zn15 N7 2.12(3) . ?
Zn15 N20 2.10(2) . ?
Zn15 N21 2.16(2) . ?
Zn15 N23 2.18(3) . ?
Zn15 N62 2.21(3) . ?
Zn15 N12 2.21(2) . ?
N7 C34 1.37(4) . ?
N7 C57 1.28(4) . ?
N8 C44 1.3900 . ?
N8 C18 1.3900 . ?
C44 C36 1.3900 . ?
C44 C43 1.35(3) . ?
C36 C42 1.3900 . ?
C36 C4 1.34(2) . ?
C42 H42 0.9500 . ?
C42 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C18 1.3900 . ?
C18 H18 0.9500 . ?
N13 C61 1.3900 . ?
N13 C100 1.3900 . ?
C61 C14 1.3900 . ?
C61 C13 1.26(3) . ?
C14 C15 1.3900 . ?
C14 C31 1.35(2) . ?
C15 H15 0.9500 . ?
C15 C116 1.3900 . ?
C116 H116 0.9500 . ?
C116 C100 1.3900 . ?
C100 H100 0.9500 . ?
O14 W2 1.64(5) . ?
N17 C89 1.3900 . ?
N17 C43 1.3900 . ?
C89 H89 0.9500 . ?
C89 C111 1.3900 . ?
C111 H111 0.9500 . ?
C111 C75 1.3900 . ?
C75 H75 0.9500 . ?
C75 C37 1.3900 . ?
C37 C43 1.3900 . ?
C37 C58 1.37(2) . ?
N20 C66 1.3900 . ?
N20 C87 1.3900 . ?
C66 H66 0.9500 . ?
C66 C136 1.3900 . ?
C136 H136 0.9500 . ?
C136 C117 1.3900 . ?
C117 H117 0.9500 . ?
C117 C103 1.3900 . ?
C103 C87 1.3900 . ?
C103 C24 1.31(2) . ?
C87 C67 1.32(4) . ?
N21 C72 1.3900 . ?
N21 C97 1.3900 . ?
C72 C127 1.3900 . ?
C72 C76 1.47(3) . ?
C127 C132 1.3900 . ?
C127 C26 1.51(6) . ?
C132 H132 0.9500 . ?
C132 C120 1.3900 . ?
C120 H120 0.9500 . ?
C120 C97 1.3900 . ?
C97 H97 0.9500 . ?
N23 C67 1.33(4) . ?
N23 C86 1.27(5) . ?
O26 W2 1.74(3) . ?
C27 C34 1.46(5) . ?
C27 C74 1.41(5) . ?
C27 C90 1.35(2) . ?
C34 C50 1.43(4) . ?
O49 W2 1.82(3) . ?
O52 W2 1.79(3) . ?
O53 W2 1.82(3) . ?
C57 H57 0.9500 . ?
C57 C65 1.55(6) . ?
N62 C82 1.3900 . ?
N62 C76 1.3900 . ?
C82 H82 0.9500 . ?
C82 C128 1.3900 . ?
C128 H128 0.9500 . ?
C128 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C79 1.3900 . ?
C79 C76 1.3900 . ?
C79 C47 1.57(5) . ?
C65 H65 0.9500 . ?
C65 C74 1.26(6) . ?
C67 C1 1.39(6) . ?
C74 H74 0.9500 . ?
C78 H78 0.9500 . ?
C78 C31 1.34(2) . ?
C78 C80 1.32(2) . ?
C86 H86 0.9500 . ?
C86 C16 1.44(6) . ?
C90 H90 0.9500 . ?
C90 C93 1.34(2) . ?
C93 H93 0.9500 . ?
C93 C22 1.36(2) . ?
C101 H101 0.9500 . ?
C101 C45 1.3900 . ?
C101 N12 1.3900 . ?
C45 H45 0.9500 . ?
C45 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C22 1.3900 . ?
C22 C50 1.3900 . ?
C50 N12 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.21(6) . ?
C17 H17 0.9500 . ?
C17 C1 1.53(6) . ?
C1 C39 1.33(3) . ?
C24 H24 0.9500 . ?
C24 C39 1.35(2) . ?
C26 H26 0.9500 . ?
C26 C47 1.34(7) . ?
C31 H31 0.9500 . ?
C39 H39 0.9500 . ?
C58 H58 0.9500 . ?
C58 C4 1.35(2) . ?
C4 H4 0.9500 . ?
W2 O12 2.41(6) . ?
N16 C5 1.3900 . ?
N16 C11 1.3900 . ?
C5 H5 0.9500 . ?
C5 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C12 1.3900 . ?
C12 C11 1.3900 . ?
C12 C10 1.84(6) . ?
C11 C33 1.53(3) . ?
N19 C33 1.3900 . ?
N19 C6 1.3900 . ?
C33 C8 1.3900 . ?
C8 C19 1.3900 . ?
C8 C9 1.45(5) . ?
C19 H19 0.9500 . ?
C19 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C6 1.3900 . ?
C6 H6 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.06(7) . ?
C9 H9 0.9500 . ?
N34 C109 1.3900 . ?
N34 C13 1.3900 . ?
C109 H109 0.9500 . ?
C109 C126 1.3900 . ?
C126 H126 0.9500 . ?
C126 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C80 1.3900 . ?
C80 C13 1.3900 . ?
C47 H47 0.9500 . ?
O6 O1 1.73(8) . ?
O6 O5 1.68(7) . ?
O1 O4 1.32(8) . ?
O1 O7 1.81(8) . ?
O3 O4 1.58(10) . ?
O3 O17 1.55(9) . ?
O4 O12 1.63(8) . ?
O17 O5 1.73(6) . ?

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
O10 W1 O69 154(2) . . ?
O10 W1 O1 92(2) . . ?
O33 W1 O10 88.5(16) . . ?
O33 W1 O69 82.9(17) . . ?
O33 W1 O1 71.2(16) . . ?
O41 W1 O10 97.7(19) . . ?
O41 W1 O33 99.6(13) . . ?
O41 W1 O63 102.7(19) . . ?
O41 W1 O69 108.0(16) . . ?
O41 W1 O1 166.8(15) . . ?
O63 W1 O10 96(2) . . ?
O63 W1 O33 156.4(19) . . ?
O63 W1 O69 83(2) . . ?
O63 W1 O1 85(2) . . ?
O69 W1 O1 62.3(19) . . ?
O9 W3 O53 115.8(17) . . ?
O9 W3 O68 91.6(18) . . ?
O9 W3 O12 157.8(18) . . ?
O9 W3 O20 97.8(17) . . ?
O32 W3 O9 106.3(19) . . ?
O32 W3 O53 74.5(13) . . ?
O32 W3 O68 160.6(13) . . ?
O32 W3 O12 88.6(17) . . ?
O32 W3 O20 86.0(12) . . ?
O53 W3 O68 91.0(12) . . ?
O53 W3 O12 51.6(17) . . ?
O53 W3 O20 144.6(11) . . ?
O68 W3 O12 72.2(15) . . ?
O20 W3 O68 99.4(11) . . ?
O20 W3 O12 99.7(15) . . ?
O11 W4 O32 84.2(16) . . ?
O11 W4 O56 164.3(19) . . ?
O11 W4 O6 93(2) . . ?
O11 W4 O5 60.8(16) . . ?
O30 W4 O11 105.6(18) . . ?
O30 W4 O32 102.1(13) . . ?
O30 W4 O46 106.0(18) . . ?
O30 W4 O56 89.7(13) . . ?
O30 W4 O6 152.9(18) . . ?
O30 W4 O5 165.4(12) . . ?
O32 W4 O6 59.7(17) . . ?
O32 W4 O5 82.8(11) . . ?
O46 W4 O11 85.6(18) . . ?
O46 W4 O32 151.8(17) . . ?
O46 W4 O56 93.4(19) . . ?
O46 W4 O6 95(2) . . ?
O46 W4 O5 69.3(15) . . ?
O56 W4 O32 89.5(14) . . ?
O56 W4 O6 71.4(17) . . ?
O56 W4 O5 104.2(11) . . ?
O5 W4 O6 40.6(16) . . ?
O35 W5 O52 144.3(12) . . ?
O35 W5 O3 62.4(19) . . ?
O35 W5 O17 82.5(16) . . ?
O51 W5 O35 87.7(13) . . ?
O51 W5 O52 80.6(13) . . ?
O51 W5 O60 145(2) . . ?
O51 W5 O3 54(2) . . ?
O51 W5 O17 84.3(17) . . ?
O52 W5 O3 83.8(19) . . ?
O52 W5 O17 62.9(15) . . ?
O54 W5 O35 117.4(13) . . ?
O54 W5 O51 113.3(14) . . ?
O54 W5 O52 98.2(13) . . ?
O54 W5 O60 101(2) . . ?
O54 W5 O3 166(2) . . ?
O54 W5 O17 152.7(17) . . ?
O60 W5 O35 81.2(15) . . ?
O60 W5 O52 89.3(15) . . ?
O60 W5 O3 92(3) . . ?
O60 W5 O17 61(2) . . ?
O17 W5 O3 39(2) . . ?
O10 W6 O42 92.4(19) . . ?
O10 W6 O3 96(2) . . ?
O28 W6 O10 88.6(15) . . ?
O28 W6 O42 160.1(18) . . ?
O28 W6 O51 81.3(12) . . ?
O28 W6 O3 71.3(18) . . ?
O36 W6 O10 95(2) . . ?
O36 W6 O28 103.3(14) . . ?
O36 W6 O42 96.4(19) . . ?
O36 W6 O51 118.5(14) . . ?
O36 W6 O3 167.4(19) . . ?
O42 W6 O3 89(2) . . ?
O51 W6 O10 146(2) . . ?
O51 W6 O42 86.9(17) . . ?
O51 W6 O3 50.2(18) . . ?
O11 W7 O26 85.0(16) . . ?
O11 W7 O55 85.9(17) . . ?
O11 W7 O60 155(3) . . ?
O11 W7 O17 97(2) . . ?
O11 W7 O5 62.8(19) . . ?
O26 W7 O17 60.1(15) . . ?
O26 W7 O5 82.8(11) . . ?
O55 W7 O26 152.8(18) . . ?
O55 W7 O17 96(2) . . ?
O55 W7 O5 70.2(17) . . ?
O60 W7 O26 86.9(17) . . ?
O60 W7 O55 90.9(17) . . ?
O60 W7 O17 59(2) . . ?
O60 W7 O5 93(2) . . ?
O2 W7 O11 111(2) . . ?
O2 W7 O26 97.5(13) . . ?
O2 W7 O55 109.8(19) . . ?
O2 W7 O60 94(2) . . ?
O2 W7 O17 143.5(16) . . ?
O2 W7 O5 173.4(12) . . ?
O5 W7 O17 41.7(13) . . ?
O56 W8 O6 69.7(18) . . ?
O64 W8 O56 90.4(15) . . ?
O64 W8 O69 106.2(19) . . ?
O64 W8 O13 104.4(16) . . ?
O64 W8 O6 150.6(18) . . ?
O64 W8 O20 84.1(14) . . ?
O69 W8 O56 163.3(18) . . ?
O69 W8 O13 82(2) . . ?
O69 W8 O6 94(2) . . ?
O69 W8 O20 96.3(19) . . ?
O13 W8 O56 95.9(15) . . ?
O13 W8 O6 99.2(19) . . ?
O13 W8 O20 171.5(14) . . ?
O20 W8 O56 83.4(13) . . ?
O20 W8 O6 72.6(17) . . ?
O24 W9 O33 98.7(18) . . ?
O24 W9 O70 87.7(18) . . ?
O24 W9 O19 89.6(17) . . ?
O24 W9 O13 99.5(17) . . ?
O24 W9 O7 157(2) . . ?
O33 W9 O70 173.4(11) . . ?
O33 W9 O13 78.9(13) . . ?
O33 W9 O7 96.0(19) . . ?
O70 W9 O7 77.4(19) . . ?
O19 W9 O33 98.6(12) . . ?
O19 W9 O70 80.0(12) . . ?
O19 W9 O13 170.8(13) . . ?
O19 W9 O7 71.4(17) . . ?
O13 W9 O70 101.4(13) . . ?
O13 W9 O7 100.0(17) . . ?
O15 W10 O28 101(2) . . ?
O15 W10 O35 110(2) . . ?
O15 W10 O19 90(2) . . ?
O15 W10 O16 110(2) . . ?
O15 W10 O7 155(2) . . ?
O28 W10 O19 100.8(11) . . ?
O28 W10 O7 97.2(19) . . ?
O35 W10 O28 90.6(12) . . ?
O35 W10 O19 155.0(12) . . ?
O35 W10 O16 69.9(13) . . ?
O35 W10 O7 86.2(17) . . ?
O19 W10 O7 70.4(16) . . ?
O16 W10 O28 146.9(12) . . ?
O16 W10 O19 89.2(11) . . ?
O16 W10 O7 56(2) . . ?
O31 W11 O42 100(2) . . ?
O31 W11 O49 107.2(19) . . ?
O31 W11 O63 108(2) . . ?
O31 W11 O68 88.7(16) . . ?
O31 W11 O12 155.0(19) . . ?
O42 W11 O49 80.6(19) . . ?
O42 W11 O63 93(2) . . ?
O42 W11 O68 169(2) . . ?
O42 W11 O12 95(2) . . ?
O49 W11 O63 144.4(19) . . ?
O49 W11 O68 90.8(12) . . ?
O49 W11 O12 55.7(18) . . ?
O63 W11 O68 90.5(17) . . ?
O63 W11 O12 91(2) . . ?
O68 W11 O12 74.6(16) . . ?
O6 P12 O3 177(5) . . ?
O6 P12 O12 77(3) . . ?
O6 P12 O17 117(3) . . ?
O6 P12 O7 106(4) . . ?
O6 P12 O5 66(3) . . ?
O1 P12 O6 71(3) . . ?
O1 P12 O3 112(4) . . ?
O1 P12 O12 105(3) . . ?
O1 P12 O17 173(4) . . ?
O1 P12 O7 72(3) . . ?
O1 P12 O5 117(3) . . ?
O3 P12 O12 103(4) . . ?
O3 P12 O7 74(4) . . ?
O3 P12 O5 111(3) . . ?
O4 P12 O6 110(5) . . ?
O4 P12 O1 61(4) . . ?
O4 P12 O3 72(5) . . ?
O4 P12 O12 72(5) . . ?
O4 P12 O17 115(4) . . ?
O4 P12 O7 103(5) . . ?
O4 P12 O5 177(5) . . ?
O17 P12 O3 61(3) . . ?
O17 P12 O12 77(3) . . ?
O17 P12 O7 104(4) . . ?
O17 P12 O5 68(2) . . ?
O7 P12 O12 175(5) . . ?
O5 P12 O12 107(3) . . ?
O5 P12 O7 78(3) . . ?
O29 W13 O70 85.3(17) . . ?
O29 W13 O7 157.4(18) . . ?
O46 W13 O29 99(2) . . ?
O46 W13 O70 97.1(16) . . ?
O46 W13 O7 95.8(19) . . ?
O55 W13 O29 99.6(18) . . ?
O55 W13 O46 81.5(18) . . ?
O55 W13 O70 175.0(17) . . ?
O55 W13 O7 99.7(18) . . ?
O70 W13 O7 75.7(17) . . ?
O16 W13 O29 115.8(19) . . ?
O16 W13 O46 145.0(15) . . ?
O16 W13 O55 86.0(14) . . ?
O16 W13 O70 92.5(12) . . ?
O16 W13 O7 54.3(17) . . ?
N8 Zn14 N13 98.1(13) . . ?
N8 Zn14 N17 75.9(12) . . ?
N8 Zn14 N16 100.4(14) . . ?
N8 Zn14 N19 95.3(13) . . ?
N8 Zn14 N34 164.6(13) . . ?
N13 Zn14 N17 88.9(13) . . ?
N13 Zn14 N16 161.5(14) . . ?
N13 Zn14 N19 97.5(14) . . ?
N13 Zn14 N34 71.8(12) . . ?
N17 Zn14 N34 92.0(12) . . ?
N16 Zn14 N17 96.9(12) . . ?
N16 Zn14 N19 79.4(13) . . ?
N16 Zn14 N34 90.4(13) . . ?
N19 Zn14 N17 169.9(13) . . ?
N19 Zn14 N34 97.4(14) . . ?
N7 Zn15 N21 95.9(14) . . ?
N7 Zn15 N23 93.7(14) . . ?
N7 Zn15 N62 165.7(14) . . ?
N7 Zn15 N12 79.0(12) . . ?
N20 Zn15 N7 99.8(15) . . ?
N20 Zn15 N21 163.5(15) . . ?
N20 Zn15 N23 77.6(13) . . ?
N20 Zn15 N62 86.3(13) . . ?
N20 Zn15 N12 94.3(11) . . ?
N21 Zn15 N23 96.4(15) . . ?
N21 Zn15 N62 79.5(12) . . ?
N21 Zn15 N12 93.7(13) . . ?
N23 Zn15 N62 100.2(14) . . ?
N23 Zn15 N12 168.1(13) . . ?
N62 Zn15 N12 87.8(12) . . ?
C34 N7 Zn15 114(2) . . ?
C57 N7 Zn15 131(3) . . ?
C57 N7 C34 116(3) . . ?
C44 N8 Zn14 115.8(16) . . ?
C44 N8 C18 120.0 . . ?
C18 N8 Zn14 124.0(16) . . ?
N8 C44 C36 120.0 . . ?
C43 C44 N8 118(3) . . ?
C43 C44 C36 122(3) . . ?
C44 C36 C42 120.0 . . ?
C4 C36 C44 114(2) . . ?
C4 C36 C42 126(2) . . ?
C36 C42 H42 120.0 . . ?
C2 C42 C36 120.0 . . ?
C2 C42 H42 120.0 . . ?
C42 C2 H2 120.0 . . ?
C18 C2 C42 120.0 . . ?
C18 C2 H2 120.0 . . ?
N8 C18 H18 120.0 . . ?
C2 C18 N8 120.0 . . ?
C2 C18 H18 120.0 . . ?
W6 O10 W1 134(3) . . ?
W7 O11 W4 140(3) . . ?
C61 N13 Zn14 115.6(16) . . ?
C61 N13 C100 120.0 . . ?
C100 N13 Zn14 122.7(17) . . ?
C14 C61 N13 120.0 . . ?
C13 C61 N13 119(3) . . ?
C13 C61 C14 121(3) . . ?
C61 C14 C15 120.0 . . ?
C31 C14 C61 115(3) . . ?
C31 C14 C15 125(3) . . ?
C14 C15 H15 120.0 . . ?
C116 C15 C14 120.0 . . ?
C116 C15 H15 120.0 . . ?
C15 C116 H116 120.0 . . ?
C15 C116 C100 120.0 . . ?
C100 C116 H116 120.0 . . ?
N13 C100 H100 120.0 . . ?
C116 C100 N13 120.0 . . ?
C116 C100 H100 120.0 . . ?
C89 N17 Zn14 127.3(14) . . ?
C89 N17 C43 120.0 . . ?
C43 N17 Zn14 112.6(14) . . ?
N17 C89 H89 120.0 . . ?
C111 C89 N17 120.0 . . ?
C111 C89 H89 120.0 . . ?
C89 C111 H111 120.0 . . ?
C75 C111 C89 120.0 . . ?
C75 C111 H111 120.0 . . ?
C111 C75 H75 120.0 . . ?
C37 C75 C111 120.0 . . ?
C37 C75 H75 120.0 . . ?
C43 C37 C75 120.0 . . ?
C58 C37 C75 127(2) . . ?
C58 C37 C43 113(2) . . ?
C44 C43 N17 117(2) . . ?
C44 C43 C37 123(2) . . ?
C37 C43 N17 120.0 . . ?
C66 N20 Zn15 127.7(16) . . ?
C66 N20 C87 120.0 . . ?
C87 N20 Zn15 112.1(16) . . ?
N20 C66 H66 120.0 . . ?
C136 C66 N20 120.0 . . ?
C136 C66 H66 120.0 . . ?
C66 C136 H136 120.0 . . ?
C66 C136 C117 120.0 . . ?
C117 C136 H136 120.0 . . ?
C136 C117 H117 120.0 . . ?
C103 C117 C136 120.0 . . ?
C103 C117 H117 120.0 . . ?
C117 C103 C87 120.0 . . ?
C24 C103 C117 114(2) . . ?
C24 C103 C87 126(2) . . ?
C103 C87 N20 120.0 . . ?
C67 C87 N20 117(3) . . ?
C67 C87 C103 123(3) . . ?
C72 N21 Zn15 111.4(17) . . ?
C72 N21 C97 120.0 . . ?
C97 N21 Zn15 128.6(17) . . ?
N21 C72 C76 119(3) . . ?
C127 C72 N21 120.0 . . ?
C127 C72 C76 120(3) . . ?
C72 C127 C132 120.0 . . ?
C72 C127 C26 118(3) . . ?
C132 C127 C26 120(3) . . ?
C127 C132 H132 120.0 . . ?
C120 C132 C127 120.0 . . ?
C120 C132 H132 120.0 . . ?
C132 C120 H120 120.0 . . ?
C132 C120 C97 120.0 . . ?
C97 C120 H120 120.0 . . ?
N21 C97 H97 120.0 . . ?
C120 C97 N21 120.0 . . ?
C120 C97 H97 120.0 . . ?
C67 N23 Zn15 109(3) . . ?
C86 N23 Zn15 135(3) . . ?
C86 N23 C67 116(4) . . ?
W2 O26 W7 147.6(15) . . ?
C74 C27 C34 113(3) . . ?
C90 C27 C34 120(3) . . ?
C90 C27 C74 126(4) . . ?
W6 O28 W10 133.1(15) . . ?
W3 O32 W4 147.6(18) . . ?
W1 O33 W9 133.3(16) . . ?
N7 C34 C27 127(3) . . ?
N7 C34 C50 119(3) . . ?
C50 C34 C27 114(3) . . ?
W10 O35 W5 142.4(17) . . ?
W11 O42 W6 139(2) . . ?
W4 O46 W13 138(2) . . ?
W2 O49 W11 147.9(15) . . ?
W5 O51 W6 157.9(19) . . ?
W2 O52 W5 142.0(16) . . ?
W2 O53 W3 151.8(16) . . ?
W7 O55 W13 134(3) . . ?
W4 O56 W8 124.6(18) . . ?
N7 C57 H57 119.4 . . ?
N7 C57 C65 121(4) . . ?
C65 C57 H57 119.4 . . ?
W7 O60 W5 142(4) . . ?
C82 N62 Zn15 128.2(18) . . ?
C82 N62 C76 120.0 . . ?
C76 N62 Zn15 111.1(18) . . ?
N62 C82 H82 120.0 . . ?
C128 C82 N62 120.0 . . ?
C128 C82 H82 120.0 . . ?
C82 C128 H128 120.0 . . ?
C35 C128 C82 120.0 . . ?
C35 C128 H128 120.0 . . ?
C128 C35 H35 120.0 . . ?
C128 C35 C79 120.0 . . ?
C79 C35 H35 120.0 . . ?
C35 C79 C47 128(3) . . ?
C76 C79 C35 120.0 . . ?
C76 C79 C47 112(3) . . ?
N62 C76 C72 117(3) . . ?
C79 C76 C72 123(3) . . ?
C79 C76 N62 120.0 . . ?
W1 O63 W11 140(3) . . ?
C57 C65 H65 119.9 . . ?
C74 C65 C57 120(4) . . ?
C74 C65 H65 119.9 . . ?
C87 C67 N23 123(4) . . ?
C87 C67 C1 109(3) . . ?
N23 C67 C1 128(3) . . ?
W3 O68 W11 117.4(15) . . ?
W8 O69 W1 144(3) . . ?
W13 O70 W9 113.7(15) . . ?
C27 C74 H74 118.6 . . ?
C65 C74 C27 123(4) . . ?
C65 C74 H74 118.6 . . ?
C31 C78 H78 121.5 . . ?
C80 C78 H78 121.5 . . ?
C80 C78 C31 117(3) . . ?
N23 C86 H86 118.7 . . ?
N23 C86 C16 123(5) . . ?
C16 C86 H86 118.7 . . ?
C27 C90 H90 118.2 . . ?
C93 C90 C27 124(3) . . ?
C93 C90 H90 118.2 . . ?
C90 C93 H93 120.1 . . ?
C90 C93 C22 120(3) . . ?
C22 C93 H93 120.1 . . ?
C45 C101 H101 120.0 . . ?
C45 C101 N12 120.0 . . ?
N12 C101 H101 120.0 . . ?
C101 C45 H45 120.0 . . ?
C101 C45 C3 120.0 . . ?
C3 C45 H45 120.0 . . ?
C45 C3 H3 120.0 . . ?
C22 C3 C45 120.0 . . ?
C22 C3 H3 120.0 . . ?
C93 C22 C3 120(2) . . ?
C93 C22 C50 120(2) . . ?
C3 C22 C50 120.0 . . ?
C22 C50 C34 122(2) . . ?
N12 C50 C34 118(2) . . ?
N12 C50 C22 120.0 . . ?
C101 N12 Zn15 129.6(13) . . ?
C50 N12 Zn15 110.3(13) . . ?
C50 N12 C101 120.0 . . ?
C86 C16 H16 119.4 . . ?
C17 C16 C86 121(4) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C1 121(4) . . ?
C1 C17 H17 119.5 . . ?
C67 C1 C17 109(3) . . ?
C39 C1 C67 128(4) . . ?
C39 C1 C17 122(4) . . ?
C103 C24 H24 123.6 . . ?
C103 C24 C39 113(3) . . ?
C39 C24 H24 123.6 . . ?
C127 C26 H26 123.2 . . ?
C47 C26 C127 114(5) . . ?
C47 C26 H26 123.2 . . ?
C14 C31 H31 118.4 . . ?
C78 C31 C14 123(3) . . ?
C78 C31 H31 118.4 . . ?
C1 C39 C24 121(4) . . ?
C1 C39 H39 119.7 . . ?
C24 C39 H39 119.7 . . ?
W9 O19 W10 122.6(16) . . ?
W8 O13 W9 131.8(19) . . ?
C37 C58 H58 118.4 . . ?
C4 C58 C37 123(3) . . ?
C4 C58 H58 118.4 . . ?
C36 C4 C58 124(3) . . ?
C36 C4 H4 117.9 . . ?
C58 C4 H4 117.9 . . ?
O14 W2 O26 104(2) . . ?
O14 W2 O49 115(2) . . ?
O14 W2 O52 104(2) . . ?
O14 W2 O53 117(2) . . ?
O14 W2 O12 161(2) . . ?
O26 W2 O49 141.8(14) . . ?
O26 W2 O52 93.3(13) . . ?
O26 W2 O53 74.0(13) . . ?
O26 W2 O12 89.1(16) . . ?
O49 W2 O53 90.3(12) . . ?
O49 W2 O12 54.8(17) . . ?
O52 W2 O49 76.1(13) . . ?
O52 W2 O53 139.3(12) . . ?
O52 W2 O12 89.1(16) . . ?
O53 W2 O12 53.0(16) . . ?
C5 N16 Zn14 126.1(18) . . ?
C5 N16 C11 120.0 . . ?
C11 N16 Zn14 112.2(18) . . ?
N16 C5 H5 120.0 . . ?
N16 C5 C59 120.0 . . ?
C59 C5 H5 120.0 . . ?
C5 C59 H59 120.0 . . ?
C48 C59 C5 120.0 . . ?
C48 C59 H59 120.0 . . ?
C59 C48 H48 120.0 . . ?
C59 C48 C12 120.0 . . ?
C12 C48 H48 120.0 . . ?
C48 C12 C10 137(3) . . ?
C11 C12 C48 120.0 . . ?
C11 C12 C10 103(3) . . ?
N16 C11 C33 119(2) . . ?
C12 C11 N16 120.0 . . ?
C12 C11 C33 121(2) . . ?
C33 N19 Zn14 115.3(16) . . ?
C33 N19 C6 120.0 . . ?
C6 N19 Zn14 124.7(16) . . ?
N19 C33 C11 113(2) . . ?
C8 C33 C11 127(2) . . ?
C8 C33 N19 120.0 . . ?
C33 C8 C19 120.0 . . ?
C33 C8 C9 112(3) . . ?
C19 C8 C9 128(3) . . ?
C8 C19 H19 120.0 . . ?
C7 C19 C8 120.0 . . ?
C7 C19 H19 120.0 . . ?
C19 C7 H7 120.0 . . ?
C6 C7 C19 120.0 . . ?
C6 C7 H7 120.0 . . ?
N19 C6 H6 120.0 . . ?
C7 C6 N19 120.0 . . ?
C7 C6 H6 120.0 . . ?
C12 C10 H10 116.0 . . ?
C9 C10 C12 128(4) . . ?
C9 C10 H10 116.0 . . ?
C8 C9 H9 116.1 . . ?
C10 C9 C8 128(4) . . ?
C10 C9 H9 116.1 . . ?
C109 N34 Zn14 126.3(19) . . ?
C109 N34 C13 120.0 . . ?
C13 N34 Zn14 110.1(18) . . ?
N34 C109 H109 120.0 . . ?
C126 C109 N34 120.0 . . ?
C126 C109 H109 120.0 . . ?
C109 C126 H126 120.0 . . ?
C41 C126 C109 120.0 . . ?
C41 C126 H126 120.0 . . ?
C126 C41 H41 120.0 . . ?
C126 C41 C80 120.0 . . ?
C80 C41 H41 120.0 . . ?
C78 C80 C41 122(3) . . ?
C78 C80 C13 118(3) . . ?
C41 C80 C13 120.0 . . ?
C61 C13 N34 117(3) . . ?
C61 C13 C80 123(3) . . ?
C80 C13 N34 120.0 . . ?
C79 C47 H47 116.4 . . ?
C26 C47 C79 127(5) . . ?
C26 C47 H47 116.4 . . ?
W10 O16 W13 148.6(15) . . ?
W4 O6 W8 94(2) . . ?
P12 O6 W4 128(4) . . ?
P12 O6 W8 126(4) . . ?
P12 O6 O1 53(3) . . ?
P12 O6 O5 59(2) . . ?
O1 O6 W4 142(4) . . ?
O1 O6 W8 73(3) . . ?
O5 O6 W4 69(2) . . ?
O5 O6 W8 142(3) . . ?
O5 O6 O1 99(4) . . ?
P12 O1 W1 131(3) . . ?
P12 O1 O6 56(3) . . ?
P12 O1 O7 57(2) . . ?
O6 O1 W1 140(4) . . ?
O6 O1 O7 89(4) . . ?
O4 O1 W1 88(4) . . ?
O4 O1 P12 43(4) . . ?
O4 O1 O6 87(5) . . ?
O4 O1 O7 82(5) . . ?
O7 O1 W1 130(4) . . ?
W5 O3 W6 96(2) . . ?
P12 O3 W5 130(4) . . ?
P12 O3 W6 124(4) . . ?
P12 O3 O4 39(3) . . ?
P12 O3 O17 59(3) . . ?
O4 O3 W5 147(5) . . ?
O4 O3 W6 85(4) . . ?
O17 O3 W5 70(3) . . ?
O17 O3 W6 142(4) . . ?
O17 O3 O4 89(5) . . ?
P12 O4 O1 76(5) . . ?
P12 O4 O3 69(5) . . ?
P12 O4 O12 71(4) . . ?
O1 O4 O3 119(6) . . ?
O1 O4 O12 113(6) . . ?
O3 O4 O12 101(5) . . ?
W11 O12 W3 95.3(17) . . ?
W11 O12 W2 96.1(16) . . ?
P12 O12 W3 120(3) . . ?
P12 O12 W11 124(4) . . ?
P12 O12 W2 121(3) . . ?
P12 O12 O4 37(3) . . ?
W2 O12 W3 94.0(18) . . ?
O4 O12 W3 130(4) . . ?
O4 O12 W11 87(4) . . ?
O4 O12 W2 136(4) . . ?
W5 O17 W7 96(2) . . ?
P12 O17 W5 131(3) . . ?
P12 O17 W7 123(3) . . ?
P12 O17 O3 60(3) . . ?
P12 O17 O5 57.2(19) . . ?
O3 O17 W5 71(3) . . ?
O3 O17 W7 142(4) . . ?
O3 O17 O5 103(4) . . ?
O5 O17 W5 141(3) . . ?
O5 O17 W7 65.3(19) . . ?
W9 O7 W10 95.3(17) . . ?
W9 O7 W13 92.6(19) . . ?
W10 O7 W13 92.7(18) . . ?
P12 O7 W9 124(4) . . ?
P12 O7 W10 125(4) . . ?
P12 O7 W13 118(4) . . ?
P12 O7 O1 51(2) . . ?
O1 O7 W9 74(3) . . ?
O1 O7 W10 133(5) . . ?
O1 O7 W13 133(4) . . ?
W7 O5 W4 94.9(9) . . ?
P12 O5 W4 125.4(17) . . ?
P12 O5 W7 128.1(17) . . ?
P12 O5 O6 55(2) . . ?
P12 O5 O17 55(2) . . ?
O6 O5 W4 70(2) . . ?
O6 O5 W7 142(3) . . ?
O6 O5 O17 99(3) . . ?
O17 O5 W4 145(2) . . ?
O17 O5 W7 73(2) . . ?
W8 O20 W3 131.7(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 O1 O4 P12 -179(4) . . . . ?
W1 O1 O4 O3 -124(6) . . . . ?
W1 O1 O4 O12 119(5) . . . . ?
W1 O1 O7 W9 -67(4) . . . . ?
W1 O1 O7 W10 15(6) . . . . ?
W1 O1 O7 P12 119(4) . . . . ?
W1 O1 O7 W13 -146(3) . . . . ?
W3 O53 W2 O14 117(4) . . . . ?
W3 O53 W2 O26 -146(4) . . . . ?
W3 O53 W2 O49 -1(4) . . . . ?
W3 O53 W2 O52 -69(4) . . . . ?
W3 O53 W2 O12 -44(3) . . . . ?
W4 O6 O1 W1 137(5) . . . . ?
W4 O6 O1 P12 -107(6) . . . . ?
W4 O6 O1 O4 -140(6) . . . . ?
W4 O6 O1 O7 -57(6) . . . . ?
W4 O6 O5 W7 -72(4) . . . . ?
W4 O6 O5 P12 179(3) . . . . ?
W4 O6 O5 O17 -145(2) . . . . ?
W5 O52 W2 O14 135(3) . . . . ?
W5 O52 W2 O26 30(3) . . . . ?
W5 O52 W2 O49 -113(3) . . . . ?
W5 O52 W2 O53 -39(4) . . . . ?
W5 O52 W2 O12 -59(3) . . . . ?
W5 O3 O4 P12 -89(9) . . . . ?
W5 O3 O4 O1 -148(7) . . . . ?
W5 O3 O4 O12 -24(11) . . . . ?
W5 O3 O17 W7 -74(6) . . . . ?
W5 O3 O17 P12 -179(3) . . . . ?
W5 O3 O17 O5 -140(3) . . . . ?
W5 O17 O5 W4 140(3) . . . . ?
W5 O17 O5 W7 66(4) . . . . ?
W5 O17 O5 P12 -116(5) . . . . ?
W5 O17 O5 O6 -152(5) . . . . ?
W6 O3 O4 P12 179(4) . . . . ?
W6 O3 O4 O1 120(6) . . . . ?
W6 O3 O4 O12 -117(4) . . . . ?
W6 O3 O17 W5 -74(6) . . . . ?
W6 O3 O17 W7 -147(4) . . . . ?
W6 O3 O17 P12 107(7) . . . . ?
W6 O3 O17 O5 146(6) . . . . ?
W7 O26 W2 O14 -136(3) . . . . ?
W7 O26 W2 O49 41(4) . . . . ?
W7 O26 W2 O52 -31(3) . . . . ?
W7 O26 W2 O53 110(3) . . . . ?
W7 O26 W2 O12 58(3) . . . . ?
W7 O17 O5 W4 74(4) . . . . ?
W7 O17 O5 P12 178(2) . . . . ?
W7 O17 O5 O6 142(3) . . . . ?
W8 O6 O1 W1 64(5) . . . . ?
W8 O6 O1 P12 179(3) . . . . ?
W8 O6 O1 O4 147(4) . . . . ?
W8 O6 O1 O7 -131(3) . . . . ?
W8 O6 O5 W4 -69(5) . . . . ?
W8 O6 O5 W7 -141(4) . . . . ?
W8 O6 O5 P12 110(6) . . . . ?
W8 O6 O5 O17 146(5) . . . . ?
W11 O49 W2 O14 -132(4) . . . . ?
W11 O49 W2 O26 52(5) . . . . ?
W11 O49 W2 O52 129(4) . . . . ?
W11 O49 W2 O53 -12(4) . . . . ?
W11 O49 W2 O12 30(4) . . . . ?
P12 O6 O1 W1 -116(5) . . . . ?
P12 O6 O1 O4 -33(4) . . . . ?
P12 O6 O1 O7 50(3) . . . . ?
P12 O6 O5 W4 -179(3) . . . . ?
P12 O6 O5 W7 109(4) . . . . ?
P12 O6 O5 O17 36(3) . . . . ?
P12 O1 O4 O3 56(6) . . . . ?
P12 O1 O4 O12 -62(5) . . . . ?
P12 O1 O7 W9 173(4) . . . . ?
P12 O1 O7 W10 -104(5) . . . . ?
P12 O1 O7 W13 95(4) . . . . ?
P12 O3 O4 O1 -59(6) . . . . ?
P12 O3 O4 O12 64(4) . . . . ?
P12 O3 O17 W5 179(3) . . . . ?
P12 O3 O17 W7 106(6) . . . . ?
P12 O3 O17 O5 39(3) . . . . ?
P12 O4 O12 W3 -88(5) . . . . ?
P12 O4 O12 W11 177(4) . . . . ?
P12 O4 O12 W2 82(6) . . . . ?
P12 O17 O5 W4 -104(4) . . . . ?
P12 O17 O5 W7 -178(2) . . . . ?
P12 O17 O5 O6 -36(3) . . . . ?
Zn14 N8 C44 C36 -175(2) . . . . ?
Zn14 N8 C44 C43 8(3) . . . . ?
Zn14 N8 C18 C2 174(2) . . . . ?
Zn14 N13 C61 C14 -165(3) . . . . ?
Zn14 N13 C61 C13 9(3) . . . . ?
Zn14 N13 C100 C116 164(3) . . . . ?
Zn14 N17 C89 C111 -176(2) . . . . ?
Zn14 N17 C43 C44 -7(3) . . . . ?
Zn14 N17 C43 C37 176.9(19) . . . . ?
Zn14 N16 C5 C59 -164(3) . . . . ?
Zn14 N16 C11 C12 166(2) . . . . ?
Zn14 N16 C11 C33 -10(3) . . . . ?
Zn14 N19 C33 C11 8(2) . . . . ?
Zn14 N19 C33 C8 -177(2) . . . . ?
Zn14 N19 C6 C7 177(3) . . . . ?
Zn14 N34 C109 C126 -156(3) . . . . ?
Zn14 N34 C13 C61 -26(3) . . . . ?
Zn14 N34 C13 C80 160(2) . . . . ?
Zn15 N7 C34 C27 180(3) . . . . ?
Zn15 N7 C34 C50 0(4) . . . . ?
Zn15 N7 C57 C65 178(3) . . . . ?
Zn15 N20 C66 C136 175(3) . . . . ?
Zn15 N20 C87 C103 -176(2) . . . . ?
Zn15 N20 C87 C67 12(3) . . . . ?
Zn15 N21 C72 C127 178(3) . . . . ?
Zn15 N21 C72 C76 -13(4) . . . . ?
Zn15 N21 C97 C120 -178(4) . . . . ?
Zn15 N23 C67 C87 -4(5) . . . . ?
Zn15 N23 C67 C1 169(4) . . . . ?
Zn15 N23 C86 C16 -179(4) . . . . ?
Zn15 N62 C82 C128 170(3) . . . . ?
Zn15 N62 C76 C72 4(3) . . . . ?
Zn15 N62 C76 C79 -172(2) . . . . ?
N7 C34 C50 C22 -176(3) . . . . ?
N7 C34 C50 N12 1(4) . . . . ?
N7 C57 C65 C74 0(5) . . . . ?
N8 C44 C36 C42 0.0 . . . . ?
N8 C44 C36 C4 -178(4) . . . . ?
N8 C44 C43 N17 -1(4) . . . . ?
N8 C44 C43 C37 175.6(18) . . . . ?
C44 N8 C18 C2 0.0 . . . . ?
C44 C36 C42 C2 0.0 . . . . ?
C44 C36 C4 C58 0(8) . . . . ?
C36 C44 C43 N17 -177.5(19) . . . . ?
C36 C44 C43 C37 -1(4) . . . . ?
C36 C42 C2 C18 0.0 . . . . ?
C42 C36 C4 C58 -178(5) . . . . ?
C42 C2 C18 N8 0.0 . . . . ?
C18 N8 C44 C36 0.0 . . . . ?
C18 N8 C44 C43 -177(3) . . . . ?
O9 W3 O32 W4 137(3) . . . . ?
O9 W3 O53 W2 -114(4) . . . . ?
O10 W1 O33 W9 93(3) . . . . ?
O10 W1 O63 W11 -37(5) . . . . ?
O10 W6 O28 W10 -91(3) . . . . ?
O10 W6 O51 W5 27(6) . . . . ?
O11 W4 O46 W13 -60(4) . . . . ?
O11 W7 O55 W13 65(3) . . . . ?
O11 W7 O60 W5 26(7) . . . . ?
N13 C61 C14 C15 0.0 . . . . ?
N13 C61 C14 C31 -178(4) . . . . ?
N13 C61 C13 N34 13(4) . . . . ?
N13 C61 C13 C80 -174(2) . . . . ?
C61 N13 C100 C116 0.0 . . . . ?
C61 C14 C15 C116 0.0 . . . . ?
C61 C14 C31 C78 -20(7) . . . . ?
C14 C61 C13 N34 -173(2) . . . . ?
C14 C61 C13 C80 1(5) . . . . ?
C14 C15 C116 C100 0.0 . . . . ?
C15 C14 C31 C78 162(4) . . . . ?
C15 C116 C100 N13 0.0 . . . . ?
C100 N13 C61 C14 0.0 . . . . ?
C100 N13 C61 C13 175(4) . . . . ?
O15 W10 O35 W5 134(3) . . . . ?
O15 W10 O16 W13 -119(4) . . . . ?
N17 C89 C111 C75 0.0 . . . . ?
C89 N17 C43 C44 176(3) . . . . ?
C89 N17 C43 C37 0.0 . . . . ?
C89 C111 C75 C37 0.0 . . . . ?
C111 C75 C37 C43 0.0 . . . . ?
C111 C75 C37 C58 179(5) . . . . ?
C75 C37 C43 C44 -176(4) . . . . ?
C75 C37 C43 N17 0.0 . . . . ?
C75 C37 C58 C4 175(5) . . . . ?
C37 C58 C4 C36 4(11) . . . . ?
C43 C44 C36 C42 177(4) . . . . ?
C43 C44 C36 C4 -1(4) . . . . ?
C43 N17 C89 C111 0.0 . . . . ?
C43 C37 C58 C4 -6(8) . . . . ?
N20 C66 C136 C117 0.0 . . . . ?
N20 C87 C67 N23 -5(5) . . . . ?
N20 C87 C67 C1 -179(3) . . . . ?
C66 N20 C87 C103 0.0 . . . . ?
C66 N20 C87 C67 -172(3) . . . . ?
C66 C136 C117 C103 0.0 . . . . ?
C136 C117 C103 C87 0.0 . . . . ?
C136 C117 C103 C24 -179(3) . . . . ?
C117 C103 C87 N20 0.0 . . . . ?
C117 C103 C87 C67 172(4) . . . . ?
C117 C103 C24 C39 -175(4) . . . . ?
C103 C87 C67 N23 -177(3) . . . . ?
C103 C87 C67 C1 9(5) . . . . ?
C103 C24 C39 C1 -3(9) . . . . ?
C87 N20 C66 C136 0.0 . . . . ?
C87 C103 C24 C39 6(6) . . . . ?
C87 C67 C1 C17 -178(4) . . . . ?
C87 C67 C1 C39 -7(8) . . . . ?
N21 C72 C127 C132 0.0 . . . . ?
N21 C72 C127 C26 -165(5) . . . . ?
N21 C72 C76 N62 6(4) . . . . ?
N21 C72 C76 C79 -178(3) . . . . ?
C72 N21 C97 C120 0.0 . . . . ?
C72 C127 C132 C120 0.0 . . . . ?
C72 C127 C26 C47 -30(7) . . . . ?
C127 C72 C76 N62 175(3) . . . . ?
C127 C72 C76 C79 -9(4) . . . . ?
C127 C132 C120 C97 0.0 . . . . ?
C127 C26 C47 C79 19(8) . . . . ?
C132 C127 C26 C47 165(4) . . . . ?
C132 C120 C97 N21 0.0 . . . . ?
C97 N21 C72 C127 0.0 . . . . ?
C97 N21 C72 C76 169(4) . . . . ?
N23 C67 C1 C17 8(6) . . . . ?
N23 C67 C1 C39 180(7) . . . . ?
N23 C86 C16 C17 14(7) . . . . ?
O26 W7 O11 W4 96(4) . . . . ?
O26 W7 O55 W13 -6(5) . . . . ?
O26 W7 O60 W5 -45(4) . . . . ?
C27 C34 C50 C22 4(4) . . . . ?
C27 C34 C50 N12 -179(3) . . . . ?
C27 C90 C93 C22 -2(11) . . . . ?
O28 W6 O10 W1 117(3) . . . . ?
O28 W6 O51 W5 -47(4) . . . . ?
O28 W10 O35 W5 31(3) . . . . ?
O28 W10 O16 W13 80(4) . . . . ?
O29 W13 O16 W10 119(3) . . . . ?
O30 W4 O46 W13 -165(4) . . . . ?
O31 W11 O42 W6 -156(4) . . . . ?
O31 W11 O49 W2 129(4) . . . . ?
O32 W3 O53 W2 145(4) . . . . ?
O32 W4 O46 W13 9(7) . . . . ?
O33 W1 O63 W11 64(7) . . . . ?
C34 N7 C57 C65 2(5) . . . . ?
C34 C27 C74 C65 -1(5) . . . . ?
C34 C27 C90 C93 0(10) . . . . ?
C34 C50 N12 Zn15 -1(3) . . . . ?
C34 C50 N12 C101 -177(3) . . . . ?
O35 W5 O51 W6 31(4) . . . . ?
O35 W10 O16 W13 137(3) . . . . ?
O36 W6 O10 W1 -140(3) . . . . ?
O36 W6 O28 W10 174(2) . . . . ?
O36 W6 O51 W5 -147(4) . . . . ?
O41 W1 O33 W9 -170(2) . . . . ?
O41 W1 O63 W11 -136(4) . . . . ?
O42 W6 O10 W1 -43(4) . . . . ?
O42 W6 O28 W10 2(6) . . . . ?
O42 W6 O51 W5 117(5) . . . . ?
O42 W11 O49 W2 -133(4) . . . . ?
O46 W13 O16 W10 -73(4) . . . . ?
O49 W11 O42 W6 98(5) . . . . ?
O51 W6 O10 W1 45(5) . . . . ?
O51 W6 O28 W10 56.9(19) . . . . ?
O52 W5 O51 W6 -115(5) . . . . ?
O53 W3 O32 W4 -110(3) . . . . ?
O54 W5 O51 W6 150(4) . . . . ?
O55 W7 O11 W4 -58(4) . . . . ?
O55 W7 O60 W5 108(4) . . . . ?
O55 W13 O16 W10 -142(3) . . . . ?
O56 W4 O46 W13 104(4) . . . . ?
O56 W8 O69 W1 18(11) . . . . ?
O56 W8 O13 W9 -93(3) . . . . ?
O56 W8 O20 W3 77(2) . . . . ?
C57 N7 C34 C27 -3(5) . . . . ?
C57 N7 C34 C50 177(4) . . . . ?
C57 C65 C74 C27 0(6) . . . . ?
O60 W5 O51 W6 -40(6) . . . . ?
O60 W7 O11 W4 25(7) . . . . ?
O60 W7 O55 W13 -91(3) . . . . ?
N62 C82 C128 C35 0.0 . . . . ?
C82 N62 C76 C72 176(3) . . . . ?
C82 N62 C76 C79 0.0 . . . . ?
C82 C128 C35 C79 0.0 . . . . ?
C128 C35 C79 C76 0.0 . . . . ?
C128 C35 C79 C47 -172(4) . . . . ?
C35 C79 C76 C72 -176(3) . . . . ?
C35 C79 C76 N62 0.0 . . . . ?
C35 C79 C47 C26 169(5) . . . . ?
C76 C72 C127 C132 -169(4) . . . . ?
C76 C72 C127 C26 26(5) . . . . ?
C76 N62 C82 C128 0.0 . . . . ?
C76 C79 C47 C26 -3(7) . . . . ?
O63 W1 O33 W9 -9(5) . . . . ?
O63 W11 O42 W6 -47(5) . . . . ?
O63 W11 O49 W2 -52(5) . . . . ?
O64 W8 O69 W1 -168(4) . . . . ?
O64 W8 O13 W9 175(2) . . . . ?
O64 W8 O20 W3 169(2) . . . . ?
C67 N23 C86 C16 -4(6) . . . . ?
C67 C1 C39 C24 4(12) . . . . ?
O68 W3 O32 W4 -67(6) . . . . ?
O68 W3 O53 W2 -22(4) . . . . ?
O68 W11 O42 W6 60(10) . . . . ?
O68 W11 O49 W2 40(4) . . . . ?
O69 W1 O33 W9 -63(2) . . . . ?
O69 W1 O63 W11 117(5) . . . . ?
O69 W8 O13 W9 70(3) . . . . ?
O69 W8 O20 W3 -86(2) . . . . ?
O70 W13 O16 W10 33(3) . . . . ?
C74 C27 C34 N7 3(5) . . . . ?
C74 C27 C34 C50 -177(4) . . . . ?
C74 C27 C90 C93 175(6) . . . . ?
C78 C80 C13 C61 3(5) . . . . ?
C78 C80 C13 N34 176(4) . . . . ?
C86 N23 C67 C87 180(4) . . . . ?
C86 N23 C67 C1 -7(6) . . . . ?
C86 C16 C17 C1 -12(7) . . . . ?
C90 C27 C34 N7 179(5) . . . . ?
C90 C27 C34 C50 -1(6) . . . . ?
C90 C27 C74 C65 -177(6) . . . . ?
C90 C93 C22 C3 -178(5) . . . . ?
C90 C93 C22 C50 5(8) . . . . ?
C93 C22 C50 C34 -6(4) . . . . ?
C93 C22 C50 N12 178(4) . . . . ?
C101 C45 C3 C22 0.0 . . . . ?
C45 C101 N12 Zn15 -175(2) . . . . ?
C45 C101 N12 C50 0.0 . . . . ?
C45 C3 C22 C93 -178(4) . . . . ?
C45 C3 C22 C50 0.0 . . . . ?
C3 C22 C50 C34 177(3) . . . . ?
C3 C22 C50 N12 0.0 . . . . ?
C22 C50 N12 Zn15 176.1(18) . . . . ?
C22 C50 N12 C101 0.0 . . . . ?
N12 C101 C45 C3 0.0 . . . . ?
C16 C17 C1 C67 2(6) . . . . ?
C16 C17 C1 C39 -170(6) . . . . ?
C17 C1 C39 C24 175(5) . . . . ?
C24 C103 C87 N20 178(4) . . . . ?
C24 C103 C87 C67 -10(4) . . . . ?
C26 C127 C132 C120 165(5) . . . . ?
C31 C14 C15 C116 178(5) . . . . ?
C31 C78 C80 C41 162(4) . . . . ?
C31 C78 C80 C13 -14(6) . . . . ?
O19 W10 O35 W5 -86(4) . . . . ?
O19 W10 O16 W13 -29(3) . . . . ?
O13 W8 O69 W1 -65(5) . . . . ?
C58 C37 C43 C44 5(5) . . . . ?
C58 C37 C43 N17 -179(5) . . . . ?
C4 C36 C42 C2 178(5) . . . . ?
O2 W7 O11 W4 -167(4) . . . . ?
O2 W7 O55 W13 175(3) . . . . ?
O2 W7 O60 W5 -143(4) . . . . ?
N16 C5 C59 C48 0.0 . . . . ?
N16 C11 C33 N19 2(3) . . . . ?
N16 C11 C33 C8 -173(2) . . . . ?
C5 N16 C11 C12 0.0 . . . . ?
C5 N16 C11 C33 -176(3) . . . . ?
C5 C59 C48 C12 0.0 . . . . ?
C59 C48 C12 C11 0.0 . . . . ?
C59 C48 C12 C10 -176(4) . . . . ?
C48 C12 C11 N16 0.0 . . . . ?
C48 C12 C11 C33 176(3) . . . . ?
C48 C12 C10 C9 -177(5) . . . . ?
C12 C11 C33 N19 -174.3(19) . . . . ?
C12 C11 C33 C8 11(4) . . . . ?
C12 C10 C9 C8 -8(10) . . . . ?
C11 N16 C5 C59 0.0 . . . . ?
C11 C12 C10 C9 6(7) . . . . ?
C11 C33 C8 C19 175(3) . . . . ?
C11 C33 C8 C9 -10(4) . . . . ?
N19 C33 C8 C19 0.0 . . . . ?
N19 C33 C8 C9 175(3) . . . . ?
C33 N19 C6 C7 0.0 . . . . ?
C33 C8 C19 C7 0.0 . . . . ?
C33 C8 C9 C10 9(8) . . . . ?
C8 C19 C7 C6 0.0 . . . . ?
C19 C8 C9 C10 -176(5) . . . . ?
C19 C7 C6 N19 0.0 . . . . ?
C6 N19 C33 C11 -175(3) . . . . ?
C6 N19 C33 C8 0.0 . . . . ?
C10 C12 C11 N16 177(3) . . . . ?
C10 C12 C11 C33 -6(3) . . . . ?
C9 C8 C19 C7 -174(4) . . . . ?
N34 C109 C126 C41 0.0 . . . . ?
C109 N34 C13 C61 174(4) . . . . ?
C109 N34 C13 C80 0.0 . . . . ?
C109 C126 C41 C80 0.0 . . . . ?
C126 C41 C80 C78 -176(4) . . . . ?
C126 C41 C80 C13 0.0 . . . . ?
C41 C80 C13 C61 -173(5) . . . . ?
C41 C80 C13 N34 0.0 . . . . ?
C80 C78 C31 C14 24(8) . . . . ?
C13 C61 C14 C15 -174(4) . . . . ?
C13 C61 C14 C31 7(5) . . . . ?
C13 N34 C109 C126 0.0 . . . . ?
C47 C79 C76 C72 -3(4) . . . . ?
C47 C79 C76 N62 173(3) . . . . ?
O16 W10 O35 W5 -121(3) . . . . ?
O6 W4 O46 W13 32(4) . . . . ?
O6 W8 O69 W1 33(5) . . . . ?
O6 W8 O13 W9 -23(3) . . . . ?
O6 W8 O20 W3 7(2) . . . . ?
O6 P12 O1 W1 129(5) . . . . ?
O6 P12 O1 O4 128(5) . . . . ?
O6 P12 O1 O7 -115(4) . . . . ?
O6 P12 O4 O1 -52(5) . . . . ?
O6 P12 O4 O3 178(5) . . . . ?
O6 P12 O4 O12 68(4) . . . . ?
O6 P12 O12 W3 1(4) . . . . ?
O6 P12 O12 W11 -120(5) . . . . ?
O6 P12 O12 W2 117(4) . . . . ?
O6 P12 O12 O4 -117(5) . . . . ?
O6 P12 O17 W5 178(4) . . . . ?
O6 P12 O17 W7 43(5) . . . . ?
O6 P12 O17 O3 179(6) . . . . ?
O6 P12 O17 O5 46(3) . . . . ?
O6 P12 O7 W9 56(6) . . . . ?
O6 P12 O7 W10 -176(4) . . . . ?
O6 P12 O7 W13 -60(5) . . . . ?
O6 P12 O7 O1 63(4) . . . . ?
O6 P12 O5 W4 1(3) . . . . ?
O6 P12 O5 W7 -132(3) . . . . ?
O6 P12 O5 O17 -135(4) . . . . ?
O6 O1 O4 P12 41(4) . . . . ?
O6 O1 O4 O3 96(7) . . . . ?
O6 O1 O4 O12 -21(6) . . . . ?
O6 O1 O7 W9 125(3) . . . . ?
O6 O1 O7 W10 -153(4) . . . . ?
O6 O1 O7 P12 -49(3) . . . . ?
O6 O1 O7 W13 46(5) . . . . ?
O1 W1 O33 W9 0(2) . . . . ?
O1 W1 O63 W11 55(5) . . . . ?
O1 P12 O6 W4 132(5) . . . . ?
O1 P12 O6 W8 -1(4) . . . . ?
O1 P12 O6 O5 133(3) . . . . ?
O1 P12 O3 W5 -179(4) . . . . ?
O1 P12 O3 W6 45(5) . . . . ?
O1 P12 O3 O4 47(5) . . . . ?
O1 P12 O3 O17 180(5) . . . . ?
O1 P12 O4 O3 -129(5) . . . . ?
O1 P12 O4 O12 120(5) . . . . ?
O1 P12 O12 W3 66(4) . . . . ?
O1 P12 O12 W11 -54(5) . . . . ?
O1 P12 O12 W2 -178(3) . . . . ?
O1 P12 O12 O4 -51(5) . . . . ?
O1 P12 O7 W9 -8(4) . . . . ?
O1 P12 O7 W10 120(5) . . . . ?
O1 P12 O7 W13 -123(4) . . . . ?
O1 P12 O5 W4 -50(4) . . . . ?
O1 P12 O5 W7 177(3) . . . . ?
O1 P12 O5 O6 -51(4) . . . . ?
O1 P12 O5 O17 174(5) . . . . ?
O1 O6 O5 W4 -143(3) . . . . ?
O1 O6 O5 W7 146(3) . . . . ?
O1 O6 O5 P12 36(3) . . . . ?
O1 O6 O5 O17 72(4) . . . . ?
O1 O4 O12 W3 -23(9) . . . . ?
O1 O4 O12 W11 -118(6) . . . . ?
O1 O4 O12 P12 65(6) . . . . ?
O1 O4 O12 W2 147(5) . . . . ?
O3 W5 O51 W6 -26(4) . . . . ?
O3 W6 O10 W1 46(4) . . . . ?
O3 W6 O28 W10 6(2) . . . . ?
O3 W6 O51 W5 26(4) . . . . ?
O3 P12 O1 W1 -52(5) . . . . ?
O3 P12 O1 O6 179(5) . . . . ?
O3 P12 O1 O4 -53(6) . . . . ?
O3 P12 O1 O7 64(4) . . . . ?
O3 P12 O4 O1 129(5) . . . . ?
O3 P12 O4 O12 -110(4) . . . . ?
O3 P12 O12 W3 -176(4) . . . . ?
O3 P12 O12 W11 63(5) . . . . ?
O3 P12 O12 W2 -60(5) . . . . ?
O3 P12 O12 O4 66(5) . . . . ?
O3 P12 O17 W5 -1(4) . . . . ?
O3 P12 O17 W7 -136(5) . . . . ?
O3 P12 O17 O5 -133(4) . . . . ?
O3 P12 O7 W9 -128(6) . . . . ?
O3 P12 O7 W10 0(5) . . . . ?
O3 P12 O7 W13 117(5) . . . . ?
O3 P12 O7 O1 -120(4) . . . . ?
O3 P12 O5 W4 180(3) . . . . ?
O3 P12 O5 W7 46(4) . . . . ?
O3 P12 O5 O6 178(5) . . . . ?
O3 P12 O5 O17 43(4) . . . . ?
O3 O4 O12 W3 -151(4) . . . . ?
O3 O4 O12 W11 114(4) . . . . ?
O3 O4 O12 P12 -63(5) . . . . ?
O3 O4 O12 W2 19(8) . . . . ?
O3 O17 O5 W4 -144(4) . . . . ?
O3 O17 O5 W7 142(4) . . . . ?
O3 O17 O5 P12 -41(3) . . . . ?
O3 O17 O5 O6 -76(4) . . . . ?
O4 P12 O6 W4 179(5) . . . . ?
O4 P12 O6 W8 46(6) . . . . ?
O4 P12 O6 O1 47(5) . . . . ?
O4 P12 O6 O5 -180(5) . . . . ?
O4 P12 O1 W1 1(5) . . . . ?
O4 P12 O1 O6 -128(5) . . . . ?
O4 P12 O1 O7 117(6) . . . . ?
O4 P12 O3 W5 134(6) . . . . ?
O4 P12 O3 W6 -2(5) . . . . ?
O4 P12 O3 O17 133(5) . . . . ?
O4 P12 O12 W3 118(5) . . . . ?
O4 P12 O12 W11 -3(5) . . . . ?
O4 P12 O12 W2 -126(5) . . . . ?
O4 P12 O17 W5 -51(6) . . . . ?
O4 P12 O17 W7 175(5) . . . . ?
O4 P12 O17 O3 -50(6) . . . . ?
O4 P12 O17 O5 177(5) . . . . ?
O4 P12 O7 W9 -61(6) . . . . ?
O4 P12 O7 W10 67(6) . . . . ?
O4 P12 O7 W13 -176(5) . . . . ?
O4 P12 O7 O1 -53(5) . . . . ?
O4 O1 O7 W9 -148(4) . . . . ?
O4 O1 O7 W10 -66(6) . . . . ?
O4 O1 O7 P12 38(4) . . . . ?
O4 O1 O7 W13 133(5) . . . . ?
O4 O3 O17 W5 -153(4) . . . . ?
O4 O3 O17 W7 133(6) . . . . ?
O4 O3 O17 P12 27(3) . . . . ?
O4 O3 O17 O5 66(5) . . . . ?
O12 W3 O32 W4 -60(4) . . . . ?
O12 W3 O53 W2 44(3) . . . . ?
O12 W11 O42 W6 44(5) . . . . ?
O12 W11 O49 W2 -31(4) . . . . ?
O12 P12 O6 W4 -116(5) . . . . ?
O12 P12 O6 W8 111(5) . . . . ?
O12 P12 O6 O1 112(4) . . . . ?
O12 P12 O6 O5 -115(3) . . . . ?
O12 P12 O1 W1 59(5) . . . . ?
O12 P12 O1 O6 -70(4) . . . . ?
O12 P12 O1 O4 58(5) . . . . ?
O12 P12 O1 O7 175(5) . . . . ?
O12 P12 O3 W5 68(5) . . . . ?
O12 P12 O3 W6 -68(5) . . . . ?
O12 P12 O3 O4 -66(5) . . . . ?
O12 P12 O3 O17 67(4) . . . . ?
O12 P12 O4 O1 -120(5) . . . . ?
O12 P12 O4 O3 110(4) . . . . ?
O12 P12 O17 W5 -114(4) . . . . ?
O12 P12 O17 W7 112(4) . . . . ?
O12 P12 O17 O3 -113(4) . . . . ?
O12 P12 O17 O5 114(3) . . . . ?
O12 P12 O5 W4 68(3) . . . . ?
O12 P12 O5 W7 -65(3) . . . . ?
O12 P12 O5 O6 67(4) . . . . ?
O12 P12 O5 O17 -68(3) . . . . ?
O17 W5 O51 W6 -52(5) . . . . ?
O17 W7 O11 W4 37(4) . . . . ?
O17 W7 O55 W13 -32(3) . . . . ?
O17 W7 O60 W5 11(3) . . . . ?
O17 P12 O6 W4 -48(5) . . . . ?
O17 P12 O6 W8 179(3) . . . . ?
O17 P12 O6 O1 -180(4) . . . . ?
O17 P12 O6 O5 -47(3) . . . . ?
O17 P12 O3 W5 1(4) . . . . ?
O17 P12 O3 W6 -135(5) . . . . ?
O17 P12 O3 O4 -133(5) . . . . ?
O17 P12 O4 O1 174(5) . . . . ?
O17 P12 O4 O3 44(5) . . . . ?
O17 P12 O4 O12 -66(4) . . . . ?
O17 P12 O12 W3 -121(4) . . . . ?
O17 P12 O12 W11 119(4) . . . . ?
O17 P12 O12 W2 -5(4) . . . . ?
O17 P12 O12 O4 122(5) . . . . ?
O17 P12 O7 W9 179(4) . . . . ?
O17 P12 O7 W10 -53(5) . . . . ?
O17 P12 O7 W13 63(4) . . . . ?
O17 P12 O7 O1 -173(4) . . . . ?
O17 P12 O5 W4 137(3) . . . . ?
O17 P12 O5 W7 3(3) . . . . ?
O17 P12 O5 O6 135(4) . . . . ?
O17 O3 O4 P12 -39(4) . . . . ?
O17 O3 O4 O1 -98(7) . . . . ?
O17 O3 O4 O12 26(5) . . . . ?
O7 W10 O35 W5 -66(3) . . . . ?
O7 W10 O16 W13 38(3) . . . . ?
O7 P12 O6 W4 68(5) . . . . ?
O7 P12 O6 W8 -65(5) . . . . ?
O7 P12 O6 O1 -64(4) . . . . ?
O7 P12 O6 O5 69(4) . . . . ?
O7 P12 O1 W1 -116(5) . . . . ?
O7 P12 O1 O6 115(4) . . . . ?
O7 P12 O1 O4 -117(6) . . . . ?
O7 P12 O3 W5 -116(6) . . . . ?
O7 P12 O3 W6 108(5) . . . . ?
O7 P12 O3 O4 110(5) . . . . ?
O7 P12 O3 O17 -117(4) . . . . ?
O7 P12 O4 O1 61(4) . . . . ?
O7 P12 O4 O3 -69(4) . . . . ?
O7 P12 O4 O12 -179(5) . . . . ?
O7 P12 O17 W5 62(5) . . . . ?
O7 P12 O17 W7 -73(4) . . . . ?
O7 P12 O17 O3 62(5) . . . . ?
O7 P12 O17 O5 -71(4) . . . . ?
O7 P12 O5 W4 -113(3) . . . . ?
O7 P12 O5 W7 114(3) . . . . ?
O7 P12 O5 O6 -114(4) . . . . ?
O7 P12 O5 O17 111(4) . . . . ?
O7 W13 O16 W10 -37(3) . . . . ?
O7 O1 O4 P12 -49(4) . . . . ?
O7 O1 O4 O3 7(7) . . . . ?
O7 O1 O4 O12 -111(6) . . . . ?
O5 W4 O46 W13 0(3) . . . . ?
O5 W7 O11 W4 12(3) . . . . ?
O5 W7 O55 W13 2(2) . . . . ?
O5 W7 O60 W5 37(4) . . . . ?
O5 P12 O6 W4 -1(3) . . . . ?
O5 P12 O6 W8 -134(4) . . . . ?
O5 P12 O6 O1 -133(3) . . . . ?
O5 P12 O1 W1 178(3) . . . . ?
O5 P12 O1 O6 49(3) . . . . ?
O5 P12 O1 O4 177(5) . . . . ?
O5 P12 O1 O7 -66(4) . . . . ?
O5 P12 O3 W5 -46(5) . . . . ?
O5 P12 O3 W6 179(3) . . . . ?
O5 P12 O3 O4 -180(5) . . . . ?
O5 P12 O3 O17 -46(4) . . . . ?
O5 P12 O12 W3 -59(4) . . . . ?
O5 P12 O12 W11 -180(3) . . . . ?
O5 P12 O12 W2 57(4) . . . . ?
O5 P12 O12 O4 -177(5) . . . . ?
O5 P12 O17 W5 132(4) . . . . ?
O5 P12 O17 W7 -3(3) . . . . ?
O5 P12 O17 O3 133(4) . . . . ?
O5 P12 O7 W9 116(5) . . . . ?
O5 P12 O7 W10 -116(5) . . . . ?
O5 P12 O7 W13 1(3) . . . . ?
O5 P12 O7 O1 124(3) . . . . ?
O5 O6 O1 W1 -155(4) . . . . ?
O5 O6 O1 P12 -39(3) . . . . ?
O5 O6 O1 O4 -72(5) . . . . ?
O5 O6 O1 O7 10(4) . . . . ?
O20 W3 O32 W4 40(3) . . . . ?
O20 W3 O53 W2 86(4) . . . . ?
O20 W8 O69 W1 106(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(4)
2 0.50(4)

