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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_2
_audit_block_doi                 10.5517/ccdc.csd.cc28zkwq
_database_code_depnum_ccdc_archive 'CCDC 2114754'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2021-10-09 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_audit_creation_date             2021-09-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H36 Mo6 N8 Ni2 O30 Te'
_chemical_formula_sum            'C20 H36 Mo6 N8 Ni2 O30 Te'
_chemical_formula_weight         1689.23
_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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.0968(4)
_cell_length_b                   10.5774(3)
_cell_length_c                   15.0772(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.13
_cell_angle_gamma                90
_cell_volume                     2123.98(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.360
_exptl_absorpt_correction_T_max  0.6079
_exptl_absorpt_correction_T_min  0.5568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0993 before and 0.0265 after correction.
The Ratio of minimum to maximum transmission is 0.6482.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.641
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_min         2.398
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4894
_reflns_number_total             5246
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5246
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0197
_refine_ls_restrained_S_all      1.104
_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)+(0.0196P)²+1.3679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0499
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Ni1-H1a \\sim Ni1-H1b
 with sigma of 0.02
3.a Free rotating group:
 O1(H1a,H1b)
3.b Rotating group:
 O3(H3a,H3b), O2(H2a,H2b)
3.c Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C3(H3c,H3d)
3.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C6(H6), C5(H5), C2(H2), C1(H1), C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_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
Te1 Te 0.500000 0.000000 0.500000 0.00873(5) Uani 1 2 d S . P . .
Mo2 Mo 0.43252(2) 0.30003(2) 0.46399(2) 0.01067(5) Uani 1 1 d . . . . .
Mo1 Mo 0.65406(2) 0.22491(2) 0.60970(2) 0.01118(5) Uani 1 1 d . . . . .
Mo3 Mo 0.28131(2) 0.07334(2) 0.34847(2) 0.01272(5) Uani 1 1 d . . . . .
Ni1 Ni 0.64835(2) 0.50115(3) 0.75797(2) 0.01314(6) Uani 1 1 d D . . . .
O15 O 0.36155(10) -0.04658(14) 0.47699(10) 0.0116(3) Uani 1 1 d . . . . .
O12 O 0.55032(11) -0.10977(14) 0.60718(10) 0.0117(3) Uani 1 1 d . . . . .
O10 O 0.49255(10) 0.14669(13) 0.57312(10) 0.0112(3) Uani 1 1 d . . . . .
O6 O 0.68321(11) 0.08628(14) 0.69719(10) 0.0140(3) Uani 1 1 d . . . . .
O3 O 0.70960(13) 0.39885(17) 0.88424(11) 0.0221(3) Uani 1 1 d . . . . .
H3A H 0.686904 0.428399 0.925732 0.033 Uiso 1 1 d R U . . .
H3B H 0.688304 0.323139 0.876212 0.033 Uiso 1 1 d R U . . .
O11 O 0.30736(11) 0.21047(14) 0.43696(11) 0.0149(3) Uani 1 1 d . . . . .
O7 O 0.57558(11) 0.30173(15) 0.49270(10) 0.0151(3) Uani 1 1 d . . . . .
O2 O 0.50067(13) 0.46962(18) 0.74433(12) 0.0255(4) Uani 1 1 d . . . . .
H2A H 0.497181 0.430302 0.792377 0.038 Uiso 1 1 d R U . . .
H2B H 0.474950 0.419030 0.698897 0.038 Uiso 1 1 d R U . . .
O13 O 0.26201(14) 0.15306(16) 0.24478(11) 0.0252(4) Uani 1 1 d . . . . .
O4 O 0.63814(13) 0.33730(15) 0.68642(11) 0.0208(3) Uani 1 1 d . . . . .
O8 O 0.41817(12) 0.39500(16) 0.55031(11) 0.0204(3) Uani 1 1 d . . . . .
O9 O 0.40204(12) 0.39197(16) 0.36378(11) 0.0193(3) Uani 1 1 d . . . . .
O14 O 0.16535(12) 0.03547(18) 0.35228(13) 0.0267(4) Uani 1 1 d . . . . .
O5 O 0.76927(12) 0.25198(17) 0.60058(12) 0.0244(4) Uani 1 1 d . . . . .
N1 N 0.79400(14) 0.5311(2) 0.76506(14) 0.0198(4) Uani 1 1 d . . . . .
O1 O 0.65068(17) 0.65737(18) 0.83627(14) 0.0349(5) Uani 1 1 d G . . . .
H1A H 0.605410 0.673784 0.860344 0.052 Uiso 1 1 d DG U . . .
H1B H 0.667580 0.729177 0.820922 0.052 Uiso 1 1 d DG U . . .
N3 N 0.93055(14) 0.6194(2) 0.75781(14) 0.0214(4) Uani 1 1 d . . . . .
N2 N 0.87230(16) 0.4939(2) 0.84394(16) 0.0287(5) Uani 1 1 d . . . . .
N4 N 1.30805(17) 0.6232(3) 0.61758(16) 0.0292(5) Uani 1 1 d . . . . .
H4A H 1.351(2) 0.619(3) 0.608(2) 0.035 Uiso 1 1 d . U . . .
H4B H 1.316(2) 0.608(3) 0.674(2) 0.035 Uiso 1 1 d . U . . .
C8 C 1.12130(18) 0.6119(3) 0.55594(18) 0.0245(5) Uani 1 1 d . . . . .
C9 C 1.10171(18) 0.6329(2) 0.63940(17) 0.0239(5) Uani 1 1 d . . . . .
H9 H 1.149908 0.611251 0.696140 0.029 Uiso 1 1 calc R U . . .
C4 C 1.01145(18) 0.6855(2) 0.63946(18) 0.0236(5) Uani 1 1 d . . . . .
C10 C 1.21890(19) 0.5524(3) 0.55666(19) 0.0279(5) Uani 1 1 d . . . . .
H10A H 1.221695 0.466012 0.579013 0.033 Uiso 1 1 calc R U . . .
H10B H 1.221111 0.549892 0.493055 0.033 Uiso 1 1 calc R U . . .
C6 C 0.9572(2) 0.6930(3) 0.47089(19) 0.0339(6) Uani 1 1 d . . . . .
H6 H 0.908120 0.711497 0.413923 0.041 Uiso 1 1 calc R U . . .
C3 C 0.99640(19) 0.7111(3) 0.73216(18) 0.0266(5) Uani 1 1 d . . . . .
H3C H 1.061454 0.710996 0.781023 0.032 Uiso 1 1 calc R U . . .
H3D H 0.967978 0.794950 0.730247 0.032 Uiso 1 1 calc R U . . .
C5 C 0.93882(19) 0.7165(3) 0.55466(19) 0.0298(6) Uani 1 1 d . . . . .
H5 H 0.878446 0.752781 0.553898 0.036 Uiso 1 1 calc R U . . .
C2 C 0.95257(19) 0.5494(3) 0.83721(19) 0.0297(6) Uani 1 1 d . . . . .
H2 H 1.016409 0.541705 0.881177 0.036 Uiso 1 1 calc R U . . .
C1 C 0.83120(17) 0.6052(2) 0.71557(17) 0.0207(5) Uani 1 1 d . . . . .
H1 H 0.794197 0.642839 0.659078 0.025 Uiso 1 1 calc R U . . .
C7 C 1.0480(2) 0.6421(3) 0.47195(18) 0.0307(6) Uani 1 1 d . . . . .
H7 H 1.059904 0.628018 0.415618 0.037 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O15 1.9309(14) 3_656 ?
Te1 O15 1.9309(14) . ?
Te1 O12 1.9264(14) 3_656 ?
Te1 O12 1.9264(14) . ?
Te1 O10 1.9260(14) 3_656 ?
Te1 O10 1.9260(14) . ?
Mo2 O12 2.3303(15) 3_656 ?
Mo2 O10 2.2675(14) . ?
Mo2 O11 1.9249(15) . ?
Mo2 O7 1.9190(15) . ?
Mo2 O8 1.7076(16) . ?
Mo2 O9 1.7285(15) . ?
Mo1 O15 2.2643(15) 3_656 ?
Mo1 O10 2.3128(14) . ?
Mo1 O6 1.9245(15) . ?
Mo1 O7 1.9279(15) . ?
Mo1 O4 1.7239(16) . ?
Mo1 O5 1.6985(16) . ?
Mo3 O15 2.2818(14) . ?
Mo3 O12 2.2778(14) 3_656 ?
Mo3 O6 1.9494(15) 3_656 ?
Mo3 O11 1.9229(15) . ?
Mo3 O13 1.7176(16) . ?
Mo3 O14 1.7022(17) . ?
Ni1 O3 2.1127(16) . ?
Ni1 O2 2.0510(17) . ?
Ni1 O4 2.0215(16) . ?
Ni1 O9 2.0731(16) 3_666 ?
Ni1 N1 2.0454(19) . ?
Ni1 O1 2.0247(18) . ?
O3 H3A 0.8501 . ?
O3 H3B 0.8499 . ?
O2 H2A 0.8506 . ?
O2 H2B 0.8510 . ?
N1 N2 1.388(3) . ?
N1 C1 1.305(3) . ?
O1 H1A 0.8491 . ?
O1 H1B 0.8505 . ?
N3 C3 1.479(3) . ?
N3 C2 1.354(3) . ?
N3 C1 1.343(3) . ?
N2 C2 1.308(3) . ?
N4 H4A 0.67(3) . ?
N4 H4B 0.84(3) . ?
N4 C10 1.493(4) . ?
C8 C9 1.391(3) . ?
C8 C10 1.510(3) . ?
C8 C7 1.384(4) . ?
C9 H9 0.9300 . ?
C9 C4 1.389(3) . ?
C4 C3 1.505(3) . ?
C4 C5 1.390(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C6 H6 0.9300 . ?
C6 C5 1.392(4) . ?
C6 C7 1.384(4) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C5 H5 0.9300 . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C7 H7 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
O15 Te1 O15 180.0 3_656 . ?
O12 Te1 O15 93.99(6) 3_656 3_656 ?
O12 Te1 O15 86.01(6) 3_656 . ?
O12 Te1 O15 93.99(6) . . ?
O12 Te1 O15 86.01(6) . 3_656 ?
O12 Te1 O12 180.0 3_656 . ?
O10 Te1 O15 93.83(6) 3_656 3_656 ?
O10 Te1 O15 93.83(6) . . ?
O10 Te1 O15 86.17(6) 3_656 . ?
O10 Te1 O15 86.17(6) . 3_656 ?
O10 Te1 O12 94.56(6) 3_656 3_656 ?
O10 Te1 O12 85.44(6) . 3_656 ?
O10 Te1 O12 94.56(6) . . ?
O10 Te1 O12 85.44(6) 3_656 . ?
O10 Te1 O10 180.0 3_656 . ?
O10 Mo2 O12 69.26(5) . 3_656 ?
O11 Mo2 O12 72.76(6) . 3_656 ?
O11 Mo2 O10 84.25(6) . . ?
O7 Mo2 O12 81.49(6) . 3_656 ?
O7 Mo2 O10 74.24(6) . . ?
O7 Mo2 O11 151.04(7) . . ?
O8 Mo2 O12 156.21(7) . 3_656 ?
O8 Mo2 O10 88.68(7) . . ?
O8 Mo2 O11 96.98(7) . . ?
O8 Mo2 O7 101.59(7) . . ?
O8 Mo2 O9 106.12(8) . . ?
O9 Mo2 O12 96.72(7) . 3_656 ?
O9 Mo2 O10 164.47(7) . . ?
O9 Mo2 O11 98.27(7) . . ?
O9 Mo2 O7 97.68(7) . . ?
O15 Mo1 O10 70.27(5) 3_656 . ?
O6 Mo1 O15 73.70(6) . 3_656 ?
O6 Mo1 O10 82.14(6) . . ?
O6 Mo1 O7 151.39(6) . . ?
O7 Mo1 O15 84.54(6) . 3_656 ?
O7 Mo1 O10 73.01(6) . . ?
O4 Mo1 O15 162.27(7) . 3_656 ?
O4 Mo1 O10 94.15(7) . . ?
O4 Mo1 O6 96.38(7) . . ?
O4 Mo1 O7 99.30(7) . . ?
O5 Mo1 O15 90.47(7) . 3_656 ?
O5 Mo1 O10 159.01(7) . . ?
O5 Mo1 O6 100.88(7) . . ?
O5 Mo1 O7 97.59(7) . . ?
O5 Mo1 O4 106.04(9) . . ?
O12 Mo3 O15 70.48(5) 3_656 . ?
O6 Mo3 O15 72.86(6) 3_656 . ?
O6 Mo3 O12 83.51(6) 3_656 3_656 ?
O11 Mo3 O15 84.33(6) . . ?
O11 Mo3 O12 74.04(6) . 3_656 ?
O11 Mo3 O6 152.32(6) . 3_656 ?
O13 Mo3 O15 158.81(7) . . ?
O13 Mo3 O12 91.33(7) . 3_656 ?
O13 Mo3 O6 94.95(7) . 3_656 ?
O13 Mo3 O11 101.45(7) . . ?
O14 Mo3 O15 93.14(7) . . ?
O14 Mo3 O12 161.74(7) . 3_656 ?
O14 Mo3 O6 99.69(8) . 3_656 ?
O14 Mo3 O11 96.96(8) . . ?
O14 Mo3 O13 106.19(9) . . ?
O2 Ni1 O3 96.24(7) . . ?
O2 Ni1 O9 87.59(7) . 3_666 ?
O4 Ni1 O3 88.76(7) . . ?
O4 Ni1 O2 85.10(7) . . ?
O4 Ni1 O9 92.93(7) . 3_666 ?
O4 Ni1 N1 93.17(8) . . ?
O4 Ni1 O1 174.58(7) . . ?
O9 Ni1 O3 175.93(7) 3_666 . ?
N1 Ni1 O3 85.72(7) . . ?
N1 Ni1 O2 177.35(7) . . ?
N1 Ni1 O9 90.49(7) . 3_666 ?
O1 Ni1 O3 88.22(8) . . ?
O1 Ni1 O2 90.76(8) . . ?
O1 Ni1 O9 90.38(8) . 3_666 ?
O1 Ni1 N1 91.09(8) . . ?
Te1 O15 Mo1 102.56(6) . 3_656 ?
Te1 O15 Mo3 101.61(6) . . ?
Mo1 O15 Mo3 92.61(5) 3_656 . ?
Te1 O12 Mo2 101.51(6) . 3_656 ?
Te1 O12 Mo3 101.90(6) . 3_656 ?
Mo3 O12 Mo2 91.48(5) 3_656 3_656 ?
Te1 O10 Mo2 103.79(6) . . ?
Te1 O10 Mo1 100.99(6) . . ?
Mo2 O10 Mo1 91.22(5) . . ?
Mo1 O6 Mo3 116.09(7) . 3_656 ?
Ni1 O3 H3A 109.5 . . ?
Ni1 O3 H3B 109.5 . . ?
H3A O3 H3B 104.5 . . ?
Mo3 O11 Mo2 118.13(7) . . ?
Mo2 O7 Mo1 116.61(7) . . ?
Ni1 O2 H2A 109.5 . . ?
Ni1 O2 H2B 109.5 . . ?
H2A O2 H2B 104.5 . . ?
Mo1 O4 Ni1 161.29(10) . . ?
Mo2 O9 Ni1 174.69(10) . 3_666 ?
N2 N1 Ni1 120.24(15) . . ?
C1 N1 Ni1 130.38(16) . . ?
C1 N1 N2 107.72(19) . . ?
Ni1 O1 H1A 123.0 . . ?
Ni1 O1 H1B 121.5 . . ?
H1A O1 H1B 104.5 . . ?
C2 N3 C3 127.4(2) . . ?
C1 N3 C3 126.5(2) . . ?
C1 N3 C2 105.0(2) . . ?
C2 N2 N1 105.8(2) . . ?
H4A N4 H4B 112(4) . . ?
C10 N4 H4A 118(3) . . ?
C10 N4 H4B 110(2) . . ?
C9 C8 C10 120.7(2) . . ?
C7 C8 C9 118.7(2) . . ?
C7 C8 C10 120.5(2) . . ?
C8 C9 H9 119.4 . . ?
C4 C9 C8 121.2(2) . . ?
C4 C9 H9 119.4 . . ?
C9 C4 C3 118.7(2) . . ?
C9 C4 C5 119.5(2) . . ?
C5 C4 C3 121.7(2) . . ?
N4 C10 C8 112.1(2) . . ?
N4 C10 H10A 109.2 . . ?
N4 C10 H10B 109.2 . . ?
C8 C10 H10A 109.2 . . ?
C8 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C7 C6 C5 120.4(2) . . ?
N3 C3 C4 114.6(2) . . ?
N3 C3 H3C 108.6 . . ?
N3 C3 H3D 108.6 . . ?
C4 C3 H3C 108.6 . . ?
C4 C3 H3D 108.6 . . ?
H3C C3 H3D 107.6 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N3 C2 H2 124.4 . . ?
N2 C2 N3 111.1(2) . . ?
N2 C2 H2 124.4 . . ?
N1 C1 N3 110.4(2) . . ?
N1 C1 H1 124.8 . . ?
N3 C1 H1 124.8 . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 N2 C2 -166.34(18) . . . . ?
Ni1 N1 C1 N3 164.83(17) . . . . ?
O15 Mo1 O4 Ni1 -171.53(19) 3_656 . . . ?
O10 Mo1 O4 Ni1 -143.7(3) . . . . ?
O6 Mo1 O4 Ni1 133.8(3) . . . . ?
O7 Mo1 O4 Ni1 -70.3(3) . . . . ?
O5 Mo1 O4 Ni1 30.5(3) . . . . ?
N1 N2 C2 N3 -0.6(3) . . . . ?
N2 N1 C1 N3 -0.1(3) . . . . ?
C8 C9 C4 C3 -177.4(2) . . . . ?
C8 C9 C4 C5 0.8(4) . . . . ?
C9 C8 C10 N4 -55.4(3) . . . . ?
C9 C8 C7 C6 0.5(4) . . . . ?
C9 C4 C3 N3 -103.8(3) . . . . ?
C9 C4 C5 C6 0.8(4) . . . . ?
C10 C8 C9 C4 -178.8(2) . . . . ?
C10 C8 C7 C6 177.9(3) . . . . ?
C3 N3 C2 N2 169.7(2) . . . . ?
C3 N3 C1 N1 -169.5(2) . . . . ?
C3 C4 C5 C6 178.9(3) . . . . ?
C5 C4 C3 N3 78.1(3) . . . . ?
C5 C6 C7 C8 1.1(4) . . . . ?
C2 N3 C3 C4 124.4(3) . . . . ?
C2 N3 C1 N1 -0.2(3) . . . . ?
C1 N1 N2 C2 0.4(3) . . . . ?
C1 N3 C3 C4 -68.6(3) . . . . ?
C1 N3 C2 N2 0.5(3) . . . . ?
C7 C8 C9 C4 -1.4(4) . . . . ?
C7 C8 C10 N4 127.1(3) . . . . ?
C7 C6 C5 C4 -1.7(4) . . . . ?

_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_2_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc28zkxr
_database_code_depnum_ccdc_archive 'CCDC 2114755'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2021-10-09 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_audit_creation_date             2021-09-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H36 Mo6 N8 O30 Te Zn2'
_chemical_formula_sum            'C20 H36 Mo6 N8 O30 Te Zn2'
_chemical_formula_weight         1702.55
_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'
Mo Mo -1.6832 0.6857 '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'
Te Te -0.5308 1.6751 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.0938(9)
_cell_length_b                   10.6509(9)
_cell_length_c                   15.1734(11)
_cell_angle_alpha                90
_cell_angle_beta                 109.2100(10)
_cell_angle_gamma                90
_cell_volume                     2150.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8367
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.558
_exptl_absorpt_correction_T_max  0.6079
_exptl_absorpt_correction_T_min  0.5568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0602 before and 0.0250 after correction.
The Ratio of minimum to maximum transmission is 0.8137.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.629
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15620
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.360
_diffrn_reflns_theta_min         1.530
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4776
_reflns_number_total             5365
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5365
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0190
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+1.0989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0488
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Zn1-H13a \\sim Zn1-H13b
 with sigma of 0.02
3.a Free rotating group:
 O13(H13a,H13b)
3.b Rotating group:
 O14(H14a,H14b), O15(H15a,H15b)
3.c Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C3(H3a,H3b)
3.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C6(H6), C2(H2), C1(H1), C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.500000 1.000000 0.500000 0.01046(5) Uani 1 2 d S . P . .
Mo2 Mo 0.43297(2) 0.70145(2) 0.46578(2) 0.01326(5) Uani 1 1 d . . . . .
Mo3 Mo 0.65404(2) 0.77780(2) 0.61185(2) 0.01383(5) Uani 1 1 d . . . . .
Mo1 Mo 0.28151(2) 0.92535(2) 0.34816(2) 0.01508(5) Uani 1 1 d . . . . .
Zn1 Zn 0.64843(2) 0.49866(2) 0.75894(2) 0.01761(6) Uani 1 1 d D . . . .
O8 O 0.49188(11) 0.85539(13) 0.57342(10) 0.0129(3) Uani 1 1 d . . . . .
O10 O 0.63895(11) 0.95357(14) 0.52456(10) 0.0132(3) Uani 1 1 d . . . . .
O3 O 0.31725(12) 1.08296(14) 0.30207(11) 0.0165(3) Uani 1 1 d . . . . .
O9 O 0.54964(11) 1.11026(14) 0.60613(10) 0.0137(3) Uani 1 1 d . . . . .
O7 O 0.57687(12) 0.69969(14) 0.49576(11) 0.0168(3) Uani 1 1 d . . . . .
O14 O 0.71483(14) 0.60224(17) 0.88915(12) 0.0265(4) Uani 1 1 d . . . . .
H14A H 0.690345 0.575297 0.929868 0.040 Uiso 1 1 d R U . . .
H14B H 0.696237 0.678527 0.880928 0.040 Uiso 1 1 d R U . . .
O12 O 0.63574(14) 0.66926(15) 0.68906(12) 0.0248(4) Uani 1 1 d . . . . .
O2 O 0.26237(14) 0.84462(16) 0.24569(12) 0.0275(4) Uani 1 1 d . . . . .
O6 O 0.41777(13) 0.60739(15) 0.55138(12) 0.0227(4) Uani 1 1 d . . . . .
O4 O 0.30746(12) 0.79025(14) 0.43750(11) 0.0172(3) Uani 1 1 d . . . . .
O15 O 0.49909(14) 0.53375(19) 0.74438(14) 0.0319(4) Uani 1 1 d . . . . .
H15A H 0.496160 0.575120 0.791382 0.048 Uiso 1 1 d R U . . .
H15B H 0.469698 0.464763 0.746974 0.048 Uiso 1 1 d R U . . .
O11 O 0.77006(13) 0.74868(17) 0.60494(13) 0.0268(4) Uani 1 1 d . . . . .
O5 O 0.40388(13) 0.60977(16) 0.36648(12) 0.0228(4) Uani 1 1 d . . . . .
O1 O 0.16537(13) 0.96367(17) 0.35137(14) 0.0295(4) Uani 1 1 d . . . . .
O13 O 0.6508(2) 0.34140(19) 0.83752(17) 0.0465(6) Uani 1 1 d G . . . .
H13A H 0.604454 0.332546 0.861398 0.070 Uiso 1 1 d DG U . . .
H13B H 0.655290 0.269898 0.814308 0.070 Uiso 1 1 d DG U . . .
N1 N 0.79642(15) 0.47120(19) 0.76290(14) 0.0220(4) Uani 1 1 d . . . . .
N3 N 0.93201(15) 0.37868(19) 0.75641(15) 0.0228(4) Uani 1 1 d . . . . .
N2 N 0.87541(18) 0.5048(2) 0.84188(17) 0.0317(5) Uani 1 1 d . . . . .
N4 N 1.30923(18) 0.3748(3) 0.61751(18) 0.0321(6) Uani 1 1 d . . . . .
H4A H 1.353(3) 0.376(3) 0.608(2) 0.039 Uiso 1 1 d . U . . .
H4B H 1.320(2) 0.385(3) 0.668(2) 0.039 Uiso 1 1 d . U . . .
C5 C 1.10232(18) 0.3653(2) 0.63838(18) 0.0234(5) Uani 1 1 d . . . . .
H5 H 1.150592 0.385827 0.695046 0.028 Uiso 1 1 calc R U . . .
C9 C 1.12270(19) 0.3874(2) 0.55571(18) 0.0242(5) Uani 1 1 d . . . . .
C10 C 1.2203(2) 0.4458(3) 0.55671(19) 0.0284(6) Uani 1 1 d . . . . .
H10A H 1.222629 0.448129 0.493556 0.034 Uiso 1 1 calc R U . . .
H10B H 1.223374 0.531537 0.578971 0.034 Uiso 1 1 calc R U . . .
C7 C 0.9579(2) 0.3082(3) 0.4706(2) 0.0353(7) Uani 1 1 d . . . . .
H7 H 0.908654 0.290708 0.413832 0.042 Uiso 1 1 calc R U . . .
C4 C 1.01230(18) 0.3137(2) 0.63824(18) 0.0236(5) Uani 1 1 d . . . . .
C6 C 0.9392(2) 0.2839(3) 0.5530(2) 0.0305(6) Uani 1 1 d . . . . .
H6 H 0.878580 0.248175 0.551722 0.037 Uiso 1 1 calc R U . . .
C3 C 0.9966(2) 0.2864(2) 0.73005(19) 0.0271(6) Uani 1 1 d . . . . .
H3A H 0.966732 0.203792 0.726758 0.032 Uiso 1 1 calc R U . . .
H3B H 1.061630 0.284219 0.778804 0.032 Uiso 1 1 calc R U . . .
C2 C 0.83240(18) 0.3962(2) 0.71339(18) 0.0229(5) Uani 1 1 d . . . . .
H2 H 0.794934 0.360122 0.656816 0.027 Uiso 1 1 calc R U . . .
C1 C 0.9544(2) 0.4479(3) 0.8350(2) 0.0304(6) Uani 1 1 d . . . . .
H1 H 1.018383 0.454316 0.878838 0.036 Uiso 1 1 calc R U . . .
C8 C 1.0489(2) 0.3581(3) 0.47144(19) 0.0319(6) Uani 1 1 d . . . . .
H8 H 1.060862 0.372025 0.415487 0.038 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O8 1.9262(14) 3_676 ?
Te1 O8 1.9262(14) . ?
Te1 O10 1.9334(15) . ?
Te1 O10 1.9334(15) 3_676 ?
Te1 O9 1.9288(14) 3_676 ?
Te1 O9 1.9288(14) . ?
Mo2 O8 2.2699(15) . ?
Mo2 O9 2.3342(15) 3_676 ?
Mo2 O7 1.9270(16) . ?
Mo2 O6 1.7087(17) . ?
Mo2 O4 1.9258(16) . ?
Mo2 O5 1.7279(16) . ?
Mo3 O8 2.3172(15) . ?
Mo3 O10 2.2625(15) . ?
Mo3 O3 1.9291(15) 3_676 ?
Mo3 O7 1.9279(16) . ?
Mo3 O12 1.7247(17) . ?
Mo3 O11 1.7010(18) . ?
Mo1 O10 2.2859(15) 3_676 ?
Mo1 O3 1.9475(16) . ?
Mo1 O9 2.2808(15) 3_676 ?
Mo1 O2 1.7185(18) . ?
Mo1 O4 1.9276(16) . ?
Mo1 O1 1.7031(18) . ?
Zn1 O14 2.1862(17) . ?
Zn1 O12 2.0815(17) . ?
Zn1 O15 2.0766(19) . ?
Zn1 O5 2.1390(16) 3_666 ?
Zn1 O13 2.050(2) . ?
Zn1 N1 2.087(2) . ?
O14 H14A 0.8505 . ?
O14 H14B 0.8503 . ?
O15 H15A 0.8508 . ?
O15 H15B 0.8508 . ?
O13 H13A 0.8499 . ?
O13 H13B 0.8501 . ?
N1 N2 1.388(3) . ?
N1 C2 1.308(3) . ?
N3 C3 1.482(3) . ?
N3 C2 1.352(3) . ?
N3 C1 1.348(3) . ?
N2 C1 1.301(4) . ?
N4 H4A 0.68(4) . ?
N4 H4B 0.74(3) . ?
N4 C10 1.494(4) . ?
C5 H5 0.9300 . ?
C5 C9 1.396(4) . ?
C5 C4 1.382(3) . ?
C9 C10 1.505(4) . ?
C9 C8 1.392(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C6 1.385(4) . ?
C7 C8 1.384(4) . ?
C4 C6 1.399(4) . ?
C4 C3 1.509(4) . ?
C6 H6 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C8 H8 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
O8 Te1 O8 180.0 3_676 . ?
O8 Te1 O10 86.17(6) . . ?
O8 Te1 O10 93.83(6) . 3_676 ?
O8 Te1 O10 93.83(6) 3_676 . ?
O8 Te1 O10 86.16(6) 3_676 3_676 ?
O8 Te1 O9 85.51(6) 3_676 . ?
O8 Te1 O9 85.51(6) . 3_676 ?
O8 Te1 O9 94.49(6) 3_676 3_676 ?
O8 Te1 O9 94.49(6) . . ?
O10 Te1 O10 180.0 3_676 . ?
O9 Te1 O10 85.91(6) 3_676 3_676 ?
O9 Te1 O10 94.09(6) . 3_676 ?
O9 Te1 O10 94.09(6) 3_676 . ?
O9 Te1 O10 85.91(6) . . ?
O9 Te1 O9 180.0 . 3_676 ?
O8 Mo2 O9 69.27(5) . 3_676 ?
O7 Mo2 O8 74.32(6) . . ?
O7 Mo2 O9 81.63(6) . 3_676 ?
O6 Mo2 O8 89.10(7) . . ?
O6 Mo2 O9 156.60(7) . 3_676 ?
O6 Mo2 O7 101.55(7) . . ?
O6 Mo2 O4 96.99(8) . . ?
O6 Mo2 O5 106.16(8) . . ?
O4 Mo2 O8 84.10(6) . . ?
O4 Mo2 O9 72.78(6) . 3_676 ?
O4 Mo2 O7 151.12(6) . . ?
O5 Mo2 O8 164.01(7) . . ?
O5 Mo2 O9 96.27(7) . 3_676 ?
O5 Mo2 O7 97.45(7) . . ?
O5 Mo2 O4 98.41(7) . . ?
O10 Mo3 O8 70.28(5) . . ?
O3 Mo3 O8 82.30(6) 3_676 . ?
O3 Mo3 O10 73.66(6) 3_676 . ?
O7 Mo3 O8 73.19(6) . . ?
O7 Mo3 O10 84.61(6) . . ?
O7 Mo3 O3 151.63(6) . 3_676 ?
O12 Mo3 O8 93.12(7) . . ?
O12 Mo3 O10 161.09(7) . . ?
O12 Mo3 O3 95.75(8) . 3_676 ?
O12 Mo3 O7 99.55(8) . . ?
O11 Mo3 O8 159.72(7) . . ?
O11 Mo3 O10 91.26(8) . . ?
O11 Mo3 O3 100.96(8) . 3_676 ?
O11 Mo3 O7 97.46(8) . . ?
O11 Mo3 O12 106.34(9) . . ?
O3 Mo1 O10 72.79(6) . 3_676 ?
O3 Mo1 O9 83.41(6) . 3_676 ?
O9 Mo1 O10 70.38(5) 3_676 3_676 ?
O2 Mo1 O10 159.06(8) . 3_676 ?
O2 Mo1 O3 95.08(8) . . ?
O2 Mo1 O9 91.68(7) . 3_676 ?
O2 Mo1 O4 101.52(8) . . ?
O4 Mo1 O10 84.27(6) . 3_676 ?
O4 Mo1 O3 152.17(6) . . ?
O4 Mo1 O9 74.01(6) . 3_676 ?
O1 Mo1 O10 92.84(8) . 3_676 ?
O1 Mo1 O3 99.68(8) . . ?
O1 Mo1 O9 161.37(8) . 3_676 ?
O1 Mo1 O2 106.23(9) . . ?
O1 Mo1 O4 96.93(8) . . ?
O12 Zn1 O14 87.67(7) . . ?
O12 Zn1 O5 94.10(7) . 3_666 ?
O12 Zn1 N1 93.13(8) . . ?
O15 Zn1 O14 97.05(7) . . ?
O15 Zn1 O12 82.79(8) . . ?
O15 Zn1 O5 87.82(7) . 3_666 ?
O15 Zn1 N1 175.18(8) . . ?
O5 Zn1 O14 174.99(7) 3_666 . ?
O13 Zn1 O14 88.07(8) . . ?
O13 Zn1 O12 172.63(8) . . ?
O13 Zn1 O15 91.77(9) . . ?
O13 Zn1 O5 90.64(9) . 3_666 ?
O13 Zn1 N1 92.52(9) . . ?
N1 Zn1 O14 85.30(8) . . ?
N1 Zn1 O5 89.92(7) . 3_666 ?
Te1 O8 Mo2 103.81(6) . . ?
Te1 O8 Mo3 100.91(6) . . ?
Mo2 O8 Mo3 91.17(5) . . ?
Te1 O10 Mo3 102.63(7) . . ?
Te1 O10 Mo1 101.69(6) . 3_676 ?
Mo3 O10 Mo1 92.68(5) . 3_676 ?
Mo3 O3 Mo1 116.17(8) 3_676 . ?
Te1 O9 Mo2 101.41(6) . 3_676 ?
Te1 O9 Mo1 102.02(6) . 3_676 ?
Mo1 O9 Mo2 91.46(5) 3_676 3_676 ?
Mo2 O7 Mo3 116.42(8) . . ?
Zn1 O14 H14A 109.3 . . ?
Zn1 O14 H14B 109.3 . . ?
H14A O14 H14B 104.5 . . ?
Mo3 O12 Zn1 157.53(11) . . ?
Mo2 O4 Mo1 118.11(8) . . ?
Zn1 O15 H15A 109.3 . . ?
Zn1 O15 H15B 109.4 . . ?
H15A O15 H15B 104.5 . . ?
Mo2 O5 Zn1 173.92(10) . 3_666 ?
Zn1 O13 H13A 118.1 . . ?
Zn1 O13 H13B 118.7 . . ?
H13A O13 H13B 104.5 . . ?
N2 N1 Zn1 119.93(16) . . ?
C2 N1 Zn1 129.92(17) . . ?
C2 N1 N2 107.5(2) . . ?
C2 N3 C3 126.4(2) . . ?
C1 N3 C3 128.0(2) . . ?
C1 N3 C2 104.8(2) . . ?
C1 N2 N1 106.0(2) . . ?
H4A N4 H4B 109(4) . . ?
C10 N4 H4A 120(3) . . ?
C10 N4 H4B 114(3) . . ?
C9 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C9 121.7(2) . . ?
C5 C9 C10 121.2(2) . . ?
C8 C9 C5 118.4(2) . . ?
C8 C9 C10 120.4(2) . . ?
N4 C10 C9 112.1(2) . . ?
N4 C10 H10A 109.2 . . ?
N4 C10 H10B 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C8 C7 C6 121.0(3) . . ?
C5 C4 C6 119.2(2) . . ?
C5 C4 C3 119.2(2) . . ?
C6 C4 C3 121.5(2) . . ?
C7 C6 C4 119.4(3) . . ?
C7 C6 H6 120.3 . . ?
C4 C6 H6 120.3 . . ?
N3 C3 C4 114.3(2) . . ?
N3 C3 H3A 108.7 . . ?
N3 C3 H3B 108.7 . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
N1 C2 N3 110.1(2) . . ?
N1 C2 H2 124.9 . . ?
N3 C2 H2 124.9 . . ?
N3 C1 H1 124.2 . . ?
N2 C1 N3 111.6(2) . . ?
N2 C1 H1 124.2 . . ?
C9 C8 H8 119.9 . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8 119.9 . . ?

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
Zn1 N1 N2 C1 163.47(19) . . . . ?
Zn1 N1 C2 N3 -161.08(17) . . . . ?
O8 Mo3 O12 Zn1 142.2(3) . . . . ?
O10 Mo3 O12 Zn1 170.13(16) . . . . ?
O3 Mo3 O12 Zn1 -135.2(3) 3_676 . . . ?
O7 Mo3 O12 Zn1 68.8(3) . . . . ?
O11 Mo3 O12 Zn1 -32.0(3) . . . . ?
N1 N2 C1 N3 -0.2(3) . . . . ?
N2 N1 C2 N3 0.0(3) . . . . ?
C5 C9 C10 N4 54.9(3) . . . . ?
C5 C9 C8 C7 0.0(4) . . . . ?
C5 C4 C6 C7 -0.8(4) . . . . ?
C5 C4 C3 N3 103.1(3) . . . . ?
C9 C5 C4 C6 -0.6(4) . . . . ?
C9 C5 C4 C3 177.1(2) . . . . ?
C10 C9 C8 C7 -177.9(3) . . . . ?
C4 C5 C9 C10 178.9(2) . . . . ?
C4 C5 C9 C8 1.1(4) . . . . ?
C6 C7 C8 C9 -1.4(4) . . . . ?
C6 C4 C3 N3 -79.2(3) . . . . ?
C3 N3 C2 N1 170.4(2) . . . . ?
C3 N3 C1 N2 -170.2(2) . . . . ?
C3 C4 C6 C7 -178.5(3) . . . . ?
C2 N1 N2 C1 0.1(3) . . . . ?
C2 N3 C3 C4 68.2(3) . . . . ?
C2 N3 C1 N2 0.2(3) . . . . ?
C1 N3 C3 C4 -123.4(3) . . . . ?
C1 N3 C2 N1 -0.2(3) . . . . ?
C8 C9 C10 N4 -127.3(3) . . . . ?
C8 C7 C6 C4 1.9(4) . . . . ?

_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_2_sq
_audit_block_doi                 10.5517/ccdc.csd.cc2881yk
_database_code_depnum_ccdc_archive 'CCDC 2093118'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2021-11-30 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_audit_creation_date             2021-11-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H30 Co Mo8 N8 O28'
_chemical_formula_sum            'C20 H30 Co Mo8 N8 O28'
_chemical_formula_weight         1656.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5062(5)
_cell_length_b                   16.3162(7)
_cell_length_c                   12.9106(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.1160(10)
_cell_angle_gamma                90
_cell_volume                     2627.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4883
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.232
_exptl_absorpt_correction_T_max  0.6079
_exptl_absorpt_correction_T_min  0.5568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0524 before and 0.0311 after correction.
The Ratio of minimum to maximum transmission is 0.8435.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1586
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19423
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.470
_diffrn_reflns_theta_min         1.632
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5171
_reflns_number_total             6613
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.893
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         6613
_refine_ls_number_restraints     224
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      15.071
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+2.2322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0840
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H1-H4
 2.8 with sigma of 0.01
 O4-N2
 2.8 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C2 \\sim C1 \\sim C3 \\sim C4 \\sim C5 \\sim C8 \\sim C6 \\sim C9 \\sim C10
\\sim C7: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3.8A
N2 \\sim N1 \\sim N3 \\sim N4: within 7A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 7A
Uanis(N4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Riding coordinates:
 C1(H1), C10(H10a,H10b)
4.b Rotating group:
 O1W(H1Wa,H1Wb)
4.c Ternary CH refined with riding coordinates:
 O4(H4)
4.d Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b)
4.e Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C9(H9), C7(H7)
4.f X=CH2 refined with riding coordinates:
 N4(H4a,H4b)
;
_atom_sites_solution_hydrogens   mixed
_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
Mo3 Mo 0.08503(3) 0.48316(2) 0.61092(3) 0.01777(8) Uani 1 1 d . . . . .
Mo1 Mo 0.07989(3) 0.40977(2) 0.24406(3) 0.01892(8) Uani 1 1 d . . . . .
Mo4 Mo 0.05978(3) 0.67271(2) 0.52229(3) 0.02171(9) Uani 1 1 d . . . . .
Mo2 Mo 0.17769(3) 0.57918(2) 0.34144(3) 0.02368(9) Uani 1 1 d . . . . .
Co1 Co 0.000000 0.500000 0.000000 0.02090(17) Uani 1 2 d S . P . .
O4 O 0.0146(2) 0.60434(16) 0.6353(2) 0.0211(6) Uani 1 1 d D . . . .
H4 H 0.076022 0.621382 0.681653 0.032 Uiso 1 1 calc DR U . . .
O6 O 0.0916(2) 0.54367(16) 0.4834(2) 0.0205(6) Uani 1 1 d . . . . .
O7 O -0.0125(2) 0.46532(16) 0.7146(2) 0.0208(6) Uani 1 1 d . . . . .
O8 O 0.0980(2) 0.38482(17) 0.5618(2) 0.0248(6) Uani 1 1 d . . . . .
O11 O 0.1910(2) 0.45888(18) 0.3247(2) 0.0246(6) Uani 1 1 d . . . . .
O3 O 0.1006(2) 0.67424(18) 0.3831(2) 0.0273(7) Uani 1 1 d . . . . .
O12 O 0.0993(2) 0.45140(17) 0.1218(2) 0.0227(6) Uani 1 1 d . . . . .
O1W O 0.0547(2) 0.41083(17) -0.0972(2) 0.0283(7) Uani 1 1 d . . . . .
H1WA H 0.023135 0.415932 -0.157494 0.042 Uiso 1 1 d R U . . .
H1WB H 0.035138 0.363813 -0.076902 0.042 Uiso 1 1 d R U . . .
O2 O 0.1787(3) 0.7032(2) 0.5819(2) 0.0342(8) Uani 1 1 d . . . . .
O5 O 0.2037(2) 0.50191(19) 0.6782(2) 0.0307(7) Uani 1 1 d . . . . .
O1 O -0.0224(3) 0.75605(18) 0.5301(3) 0.0355(8) Uani 1 1 d . . . . .
O10 O 0.2042(3) 0.6101(2) 0.2201(2) 0.0388(8) Uani 1 1 d . . . . .
N2 N 0.0827(3) 0.6139(2) -0.1585(3) 0.0215(7) Uani 1 1 d D U . . .
O13 O 0.1223(2) 0.31164(19) 0.2387(2) 0.0322(7) Uani 1 1 d . . . . .
N1 N 0.1060(3) 0.5836(2) -0.0610(3) 0.0231(7) Uani 1 1 d . U . . .
N3 N 0.2368(3) 0.6620(2) -0.1028(3) 0.0259(7) Uani 1 1 d . U . . .
O9 O 0.2957(3) 0.5907(2) 0.4141(3) 0.0397(8) Uani 1 1 d . . . . .
C2 C 0.1991(3) 0.6139(3) -0.0287(4) 0.0287(9) Uani 1 1 d . U . . .
H2 H 0.234256 0.603814 0.035921 0.034 Uiso 1 1 calc R U . . .
C1 C 0.1619(3) 0.6603(3) -0.1814(3) 0.0256(9) Uani 1 1 d . U . . .
H1 H 0.191244 0.703041 -0.236531 0.031 Uiso 1 1 d DR U . . .
C3 C 0.3379(4) 0.7084(3) -0.0957(5) 0.0418(11) Uani 1 1 d . U . . .
H3A H 0.342233 0.740201 -0.032047 0.050 Uiso 1 1 calc R U . . .
H3B H 0.337339 0.746515 -0.153365 0.050 Uiso 1 1 calc R U . . .
C4 C 0.4353(4) 0.6555(3) -0.0970(5) 0.0446(11) Uani 1 1 d . U . . .
C5 C 0.5300(4) 0.6886(4) -0.0577(5) 0.0562(13) Uani 1 1 d . U . . .
H5 H 0.530560 0.740750 -0.028473 0.067 Uiso 1 1 calc R U . . .
C8 C 0.6253(4) 0.6457(4) -0.0607(5) 0.0610(14) Uani 1 1 d . U . . .
C6 C 0.4351(5) 0.5783(4) -0.1370(6) 0.0635(13) Uani 1 1 d . U . . .
H6 H 0.370824 0.554699 -0.162454 0.076 Uiso 1 1 calc R U . . .
C9 C 0.6241(5) 0.5694(4) -0.1025(6) 0.0708(15) Uani 1 1 d . U . . .
H9 H 0.688157 0.540756 -0.105342 0.085 Uiso 1 1 calc R U . . .
C10 C 0.7308(5) 0.6838(5) -0.0169(7) 0.0827(17) Uani 1 1 d . U . . .
H10A H 0.725603 0.656758 0.049416 0.099 Uiso 1 1 d R U . . .
H10B H 0.789863 0.648598 -0.033044 0.099 Uiso 1 1 d R U . . .
C7 C 0.5307(5) 0.5341(5) -0.1402(6) 0.0785(16) Uani 1 1 d . U . . .
H7 H 0.530369 0.481406 -0.167689 0.094 Uiso 1 1 calc R U . . .
N4 N 0.7433(6) 0.7586(5) -0.0581(6) 0.123(2) Uani 1 1 d . U . . .
H4A H 0.695083 0.777949 -0.102342 0.148 Uiso 1 1 calc R U . . .
H4B H 0.799442 0.787098 -0.040211 0.148 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo3 O4 2.197(3) . ?
Mo3 O6 1.927(3) . ?
Mo3 O6 2.483(3) 3_566 ?
Mo3 O7 1.897(3) . ?
Mo3 O8 1.738(3) . ?
Mo3 O5 1.693(3) . ?
Mo1 O4 2.034(3) 3_566 ?
Mo1 O7 2.283(3) 3_566 ?
Mo1 O11 1.857(3) . ?
Mo1 O12 1.751(3) . ?
Mo1 N2 2.276(3) 3_565 ?
Mo1 O13 1.690(3) . ?
Mo4 O4 1.952(3) . ?
Mo4 O6 2.207(3) . ?
Mo4 O8 2.376(3) 3_566 ?
Mo4 O3 1.904(3) . ?
Mo4 O2 1.699(3) . ?
Mo4 O1 1.712(3) . ?
Mo2 O6 2.266(3) . ?
Mo2 O7 2.259(3) 3_566 ?
Mo2 O11 1.983(3) . ?
Mo2 O3 1.923(3) . ?
Mo2 O10 1.701(3) . ?
Mo2 O9 1.702(3) . ?
Co1 O12 2.089(3) 3_565 ?
Co1 O12 2.089(3) . ?
Co1 O1W 2.070(3) 3_565 ?
Co1 O1W 2.070(3) . ?
Co1 N1 2.095(3) 3_565 ?
Co1 N1 2.095(3) . ?
O4 H4 0.9800 . ?
O1W H1WA 0.8512 . ?
O1W H1WB 0.8524 . ?
N2 N1 1.365(4) . ?
N2 C1 1.297(5) . ?
N1 C2 1.305(5) . ?
N3 C2 1.348(5) . ?
N3 C1 1.331(5) . ?
N3 C3 1.471(5) . ?
C2 H2 0.9300 . ?
C1 H1 1.0793 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.493(7) . ?
C4 C5 1.367(7) . ?
C4 C6 1.361(8) . ?
C5 H5 0.9300 . ?
C5 C8 1.384(8) . ?
C8 C9 1.357(9) . ?
C8 C10 1.529(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.399(8) . ?
C9 H9 0.9300 . ?
C9 C7 1.361(9) . ?
C10 H10A 0.9687 . ?
C10 H10B 0.9702 . ?
C10 N4 1.346(10) . ?
C7 H7 0.9300 . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?

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
O4 Mo3 O6 82.93(9) . 3_566 ?
O6 Mo3 O4 72.75(11) . . ?
O6 Mo3 O6 76.25(11) . 3_566 ?
O7 Mo3 O4 75.64(11) . . ?
O7 Mo3 O6 138.64(12) . . ?
O7 Mo3 O6 73.99(10) . 3_566 ?
O8 Mo3 O4 158.85(12) . . ?
O8 Mo3 O6 98.63(12) . . ?
O8 Mo3 O6 76.20(11) . 3_566 ?
O8 Mo3 O7 101.42(13) . . ?
O5 Mo3 O4 96.30(13) . . ?
O5 Mo3 O6 104.87(14) . . ?
O5 Mo3 O6 178.41(12) . 3_566 ?
O5 Mo3 O7 104.47(14) . . ?
O5 Mo3 O8 104.65(14) . . ?
O4 Mo1 O7 71.21(10) 3_566 3_566 ?
O4 Mo1 N2 78.73(11) 3_566 3_565 ?
O11 Mo1 O4 94.13(12) . 3_566 ?
O11 Mo1 O7 75.98(11) . 3_566 ?
O11 Mo1 N2 162.12(12) . 3_565 ?
O12 Mo1 O4 149.28(12) . 3_566 ?
O12 Mo1 O7 86.66(11) . 3_566 ?
O12 Mo1 O11 101.02(12) . . ?
O12 Mo1 N2 78.79(12) . 3_565 ?
N2 Mo1 O7 86.18(11) 3_565 3_566 ?
O13 Mo1 O4 97.19(13) . 3_566 ?
O13 Mo1 O7 167.86(12) . 3_566 ?
O13 Mo1 O11 101.97(14) . . ?
O13 Mo1 O12 105.45(14) . . ?
O13 Mo1 N2 95.23(14) . 3_565 ?
O4 Mo4 O6 72.05(10) . . ?
O4 Mo4 O8 80.79(11) . 3_566 ?
O6 Mo4 O8 71.14(9) . 3_566 ?
O3 Mo4 O4 145.58(12) . . ?
O3 Mo4 O6 74.49(11) . . ?
O3 Mo4 O8 81.04(11) . 3_566 ?
O2 Mo4 O4 96.90(13) . . ?
O2 Mo4 O6 102.50(13) . . ?
O2 Mo4 O8 173.62(13) . 3_566 ?
O2 Mo4 O3 97.96(14) . . ?
O2 Mo4 O1 104.50(15) . . ?
O1 Mo4 O4 101.69(13) . . ?
O1 Mo4 O6 152.84(13) . . ?
O1 Mo4 O8 81.83(13) . 3_566 ?
O1 Mo4 O3 104.35(14) . . ?
O7 Mo2 O6 72.56(9) 3_566 . ?
O11 Mo2 O6 83.32(11) . . ?
O11 Mo2 O7 74.28(10) . 3_566 ?
O3 Mo2 O6 72.75(11) . . ?
O3 Mo2 O7 83.31(11) . 3_566 ?
O3 Mo2 O11 151.23(12) . . ?
O10 Mo2 O6 162.92(14) . . ?
O10 Mo2 O7 91.97(13) . 3_566 ?
O10 Mo2 O11 99.74(14) . . ?
O10 Mo2 O3 98.82(15) . . ?
O10 Mo2 O9 104.84(16) . . ?
O9 Mo2 O6 91.51(13) . . ?
O9 Mo2 O7 161.67(13) . 3_566 ?
O9 Mo2 O11 95.35(14) . . ?
O9 Mo2 O3 100.90(15) . . ?
O12 Co1 O12 180.0 . 3_565 ?
O12 Co1 N1 99.90(12) 3_565 3_565 ?
O12 Co1 N1 99.90(12) . . ?
O12 Co1 N1 80.10(12) . 3_565 ?
O12 Co1 N1 80.10(12) 3_565 . ?
O1W Co1 O12 89.15(11) 3_565 3_565 ?
O1W Co1 O12 90.85(11) 3_565 . ?
O1W Co1 O12 90.85(11) . 3_565 ?
O1W Co1 O12 89.15(11) . . ?
O1W Co1 O1W 180.00(12) . 3_565 ?
O1W Co1 N1 90.94(13) . 3_565 ?
O1W Co1 N1 90.94(13) 3_565 . ?
O1W Co1 N1 89.06(13) 3_565 3_565 ?
O1W Co1 N1 89.06(13) . . ?
N1 Co1 N1 180.00(14) 3_565 . ?
Mo3 O4 H4 92.2 . . ?
Mo1 O4 Mo3 105.59(11) 3_566 . ?
Mo1 O4 H4 92.2 3_566 . ?
Mo4 O4 Mo3 105.46(12) . . ?
Mo4 O4 Mo1 148.45(15) . 3_566 ?
Mo4 O4 H4 92.2 . . ?
Mo3 O6 Mo3 103.74(11) . 3_566 ?
Mo3 O6 Mo4 105.93(12) . . ?
Mo3 O6 Mo2 150.92(14) . . ?
Mo4 O6 Mo3 96.38(10) . 3_566 ?
Mo4 O6 Mo2 92.53(10) . . ?
Mo2 O6 Mo3 96.11(9) . 3_566 ?
Mo3 O7 Mo1 107.14(12) . 3_566 ?
Mo3 O7 Mo2 116.29(12) . 3_566 ?
Mo2 O7 Mo1 91.01(10) 3_566 3_566 ?
Mo3 O8 Mo4 115.79(13) . 3_566 ?
Mo1 O11 Mo2 115.00(14) . . ?
Mo4 O3 Mo2 115.28(15) . . ?
Mo1 O12 Co1 135.44(15) . . ?
Co1 O1W H1WA 109.5 . . ?
Co1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 104.2 . . ?
N1 N2 Mo1 120.7(2) . 3_565 ?
C1 N2 Mo1 131.2(3) . 3_565 ?
C1 N2 N1 107.8(3) . . ?
N2 N1 Co1 118.9(2) . . ?
C2 N1 Co1 134.5(3) . . ?
C2 N1 N2 106.5(3) . . ?
C2 N3 C3 126.8(4) . . ?
C1 N3 C2 105.4(3) . . ?
C1 N3 C3 127.8(4) . . ?
N1 C2 N3 110.1(4) . . ?
N1 C2 H2 124.9 . . ?
N3 C2 H2 124.9 . . ?
N2 C1 N3 110.2(4) . . ?
N2 C1 H1 145.9 . . ?
N3 C1 H1 103.6 . . ?
N3 C3 H3A 108.8 . . ?
N3 C3 H3B 108.8 . . ?
N3 C3 C4 113.6(4) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C5 C4 C3 117.0(5) . . ?
C6 C4 C3 124.0(5) . . ?
C6 C4 C5 119.0(5) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C8 121.0(6) . . ?
C8 C5 H5 119.5 . . ?
C5 C8 C10 120.4(6) . . ?
C9 C8 C5 119.4(6) . . ?
C9 C8 C10 120.2(6) . . ?
C4 C6 H6 119.7 . . ?
C4 C6 C7 120.7(6) . . ?
C7 C6 H6 119.7 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C7 121.0(6) . . ?
C7 C9 H9 119.5 . . ?
C8 C10 H10A 91.8 . . ?
C8 C10 H10B 109.3 . . ?
H10A C10 H10B 91.2 . . ?
N4 C10 C8 110.1(7) . . ?
N4 C10 H10A 141.2 . . ?
N4 C10 H10B 109.9 . . ?
C6 C7 H7 120.5 . . ?
C9 C7 C6 119.0(7) . . ?
C9 C7 H7 120.5 . . ?
C10 N4 H4A 120.0 . . ?
C10 N4 H4B 120.0 . . ?
H4A N4 H4B 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
Mo1 N2 N1 Co1 9.3(4) 3_565 . . . ?
Mo1 N2 N1 C2 -173.6(3) 3_565 . . . ?
Mo1 N2 C1 N3 173.1(3) 3_565 . . . ?
Co1 N1 C2 N3 175.7(3) . . . . ?
O4 Mo3 O7 Mo1 -4.81(11) . . . 3_566 ?
O4 Mo3 O7 Mo2 95.15(14) . . . 3_566 ?
O4 Mo3 O8 Mo4 -15.2(4) . . . 3_566 ?
O4 Mo1 O11 Mo2 -86.19(15) 3_566 . . . ?
O4 Mo1 O12 Co1 -18.7(4) 3_566 . . . ?
O6 Mo3 O7 Mo1 -45.9(2) . . . 3_566 ?
O6 Mo3 O7 Mo1 -91.44(12) 3_566 . . 3_566 ?
O6 Mo3 O7 Mo2 8.52(11) 3_566 . . 3_566 ?
O6 Mo3 O7 Mo2 54.1(2) . . . 3_566 ?
O6 Mo3 O8 Mo4 -79.11(15) . . . 3_566 ?
O6 Mo3 O8 Mo4 -5.65(12) 3_566 . . 3_566 ?
O7 Mo3 O8 Mo4 64.52(16) . . . 3_566 ?
O7 Mo1 O11 Mo2 -16.74(13) 3_566 . . . ?
O7 Mo1 O12 Co1 -61.8(2) 3_566 . . . ?
O8 Mo3 O7 Mo1 -163.32(12) . . . 3_566 ?
O8 Mo3 O7 Mo2 -63.36(16) . . . 3_566 ?
O11 Mo1 O12 Co1 -136.8(2) . . . . ?
O12 Mo1 O11 Mo2 66.96(17) . . . . ?
O5 Mo3 O7 Mo1 88.11(15) . . . 3_566 ?
O5 Mo3 O7 Mo2 -171.94(14) . . . 3_566 ?
O5 Mo3 O8 Mo4 172.96(15) . . . 3_566 ?
N2 Mo1 O11 Mo2 -20.7(5) 3_565 . . . ?
N2 Mo1 O12 Co1 24.9(2) 3_565 . . . ?
N2 N1 C2 N3 -0.7(5) . . . . ?
O13 Mo1 O11 Mo2 175.55(15) . . . . ?
O13 Mo1 O12 Co1 117.3(2) . . . . ?
N1 N2 C1 N3 -0.2(5) . . . . ?
N3 C3 C4 C5 -159.2(5) . . . . ?
N3 C3 C4 C6 22.5(8) . . . . ?
C2 N3 C1 N2 -0.2(5) . . . . ?
C2 N3 C3 C4 70.8(6) . . . . ?
C1 N2 N1 Co1 -176.5(3) . . . . ?
C1 N2 N1 C2 0.5(4) . . . . ?
C1 N3 C2 N1 0.6(5) . . . . ?
C1 N3 C3 C4 -111.3(5) . . . . ?
C3 N3 C2 N1 178.9(4) . . . . ?
C3 N3 C1 N2 -178.5(4) . . . . ?
C3 C4 C5 C8 -176.6(6) . . . . ?
C3 C4 C6 C7 176.7(6) . . . . ?
C4 C5 C8 C9 -0.6(11) . . . . ?
C4 C5 C8 C10 179.7(6) . . . . ?
C4 C6 C7 C9 0.1(12) . . . . ?
C5 C4 C6 C7 -1.5(10) . . . . ?
C5 C8 C9 C7 -0.8(12) . . . . ?
C5 C8 C10 N4 -52.2(10) . . . . ?
C8 C9 C7 C6 1.1(12) . . . . ?
C6 C4 C5 C8 1.8(10) . . . . ?
C9 C8 C10 N4 128.1(8) . . . . ?
C10 C8 C9 C7 178.9(7) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.170 0.178 618 217 ' '

_platon_squeeze_void_probe_radius 1.20
_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_2_CCDC2
_audit_block_doi                 10.5517/ccdc.csd.cc291c80
_database_code_depnum_ccdc_archive 'CCDC 2116471'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_audit_creation_date             2021-10-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H12 Cu Mo4 N4 O13'
_chemical_formula_sum            'C10 H12 Cu Mo4 N4 O13'
_chemical_formula_weight         843.54
_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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'

_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                   7.3880(5)
_cell_length_b                   10.9847(7)
_cell_length_c                   12.6720(9)
_cell_angle_alpha                84.1610(10)
_cell_angle_beta                 80.9900(10)
_cell_angle_gamma                73.9560(10)
_cell_volume                     974.29(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1922
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.655
_exptl_absorpt_correction_T_max  0.6079
_exptl_absorpt_correction_T_min  0.5568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0513 before and 0.0283 after correction.
The Ratio of minimum to maximum transmission is 0.8237.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.875
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             802
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7253
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_min         1.630
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3429
_reflns_number_total             4819
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      0.981
_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)+(0.0324P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0765
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Others
 Fixed Sof: O2(0.5) O2A(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C3(H3a,H3b)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C2(H2), C9(H9), C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_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
Mo4 Mo -0.17826(6) 0.53068(4) 0.91184(3) 0.01353(10) Uani 1 1 d . . . . .
Mo2 Mo 0.05336(6) 0.79681(4) 1.07931(3) 0.01642(11) Uani 1 1 d . . . . .
Mo1 Mo 0.16641(6) 0.66413(4) 0.85124(3) 0.01564(11) Uani 1 1 d . . . . .
Mo3 Mo -0.29005(6) 0.66004(4) 1.13766(3) 0.01463(11) Uani 1 1 d . . . . .
Cu1 Cu 0.45356(11) 0.51348(7) 0.63161(6) 0.03098(19) Uani 1 1 d . . . . .
O4 O -0.1249(5) 0.7382(3) 1.1878(3) 0.0170(8) Uani 1 1 d . . . . .
O13 O -0.3143(5) 0.5219(3) 1.0555(3) 0.0145(7) Uani 1 1 d . . . . .
O3 O 0.2357(5) 0.7486(3) 0.9530(3) 0.0193(8) Uani 1 1 d . . . . .
O10 O 0.0624(5) 0.5226(3) 0.8192(3) 0.0144(7) Uani 1 1 d . . . . .
O12 O -0.2249(5) 0.3997(3) 0.8653(3) 0.0186(8) Uani 1 1 d . . . . .
O9 O -0.4272(5) 0.6367(3) 1.2559(3) 0.0216(8) Uani 1 1 d . . . . .
O7 O -0.0405(5) 0.6312(3) 0.9993(3) 0.0144(7) Uani 1 1 d . . . . .
O8 O -0.4267(5) 0.7873(3) 1.0720(3) 0.0206(8) Uani 1 1 d . . . . .
O5 O 0.3592(5) 0.6360(3) 0.7537(3) 0.0225(8) Uani 1 1 d . . . . .
O11 O -0.3172(5) 0.6595(3) 0.8532(3) 0.0231(9) Uani 1 1 d . . . . .
O6 O 0.0020(5) 0.7827(3) 0.7951(3) 0.0247(9) Uani 1 1 d . . . . .
O1 O 0.1594(6) 0.8705(3) 1.1527(3) 0.0261(9) Uani 1 1 d . . . . .
O2 O -0.108(3) 0.9115(19) 1.0162(15) 0.026(6) Uiso 0.5 1 d . . P A 1
N2 N 0.7582(7) 0.4288(4) 0.4583(3) 0.0240(10) Uani 1 1 d . . . . .
N1 N 0.7190(7) 0.4417(4) 0.5678(3) 0.0257(11) Uani 1 1 d . . . . .
N3 N 1.0112(7) 0.3298(4) 0.5319(4) 0.0257(11) Uani 1 1 d . . . . .
N4 N 1.3674(8) 0.0668(5) 0.1290(4) 0.0295(12) Uani 1 1 d . . . . .
H4A H 1.397(9) 0.091(6) 0.074(5) 0.035 Uiso 1 1 d . U . . .
H4B H 1.319(9) 0.006(6) 0.124(5) 0.035 Uiso 1 1 d . U . . .
C1 C 0.8721(8) 0.3815(5) 0.6094(5) 0.0300(14) Uani 1 1 d . . . . .
H1 H 0.883774 0.375244 0.681911 0.036 Uiso 1 1 calc R U . . .
C10 C 1.5074(8) 0.0489(5) 0.2043(4) 0.0278(13) Uani 1 1 d . . . . .
H10A H 1.562937 0.120225 0.195446 0.033 Uiso 1 1 calc R U . . .
H10B H 1.608532 -0.027675 0.189777 0.033 Uiso 1 1 calc R U . . .
C4 C 1.2655(8) 0.1367(5) 0.4824(4) 0.0255(13) Uani 1 1 d . . . . .
C5 C 1.3601(8) 0.1425(5) 0.3791(4) 0.0229(12) Uani 1 1 d . . . . .
H5 H 1.390423 0.217177 0.351241 0.027 Uiso 1 1 calc R U . . .
C2 C 0.9344(8) 0.3624(5) 0.4400(4) 0.0270(13) Uani 1 1 d . . . . .
H2 H 0.998604 0.340478 0.372574 0.032 Uiso 1 1 calc R U . . .
C3 C 1.2073(8) 0.2539(6) 0.5463(5) 0.0337(15) Uani 1 1 d . . . . .
H3A H 1.213493 0.228766 0.621525 0.040 Uiso 1 1 calc R U . . .
H3B H 1.295256 0.305663 0.523145 0.040 Uiso 1 1 calc R U . . .
C9 C 1.2199(9) 0.0265(6) 0.5232(5) 0.0343(15) Uani 1 1 d . . . . .
H9 H 1.154791 0.022178 0.591942 0.041 Uiso 1 1 calc R U . . .
C7 C 1.3633(9) -0.0720(5) 0.3597(5) 0.0308(14) Uani 1 1 d . . . . .
H7 H 1.394743 -0.142449 0.318837 0.037 Uiso 1 1 calc R U . . .
C6 C 1.4099(8) 0.0386(5) 0.3168(4) 0.0228(12) Uani 1 1 d . . . . .
C8 C 1.2712(9) -0.0779(6) 0.4618(5) 0.0367(15) Uani 1 1 d . . . . .
H8 H 1.242809 -0.152970 0.490218 0.044 Uiso 1 1 calc R U . . .
O2A O -0.119(3) 0.9153(17) 1.0274(15) 0.018(5) Uiso 0.5 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo4 Mo3 3.2137(6) . ?
Mo4 O13 1.944(3) . ?
Mo4 O10 1.956(3) . ?
Mo4 O12 1.746(3) . ?
Mo4 O7 2.169(3) . ?
Mo4 O7 2.370(3) 2_567 ?
Mo4 O11 1.683(4) . ?
Mo2 O4 1.939(3) . ?
Mo2 O3 1.939(3) . ?
Mo2 O12 2.284(3) 2_567 ?
Mo2 O7 2.473(3) . ?
Mo2 O1 1.693(4) . ?
Mo2 O2 1.70(2) . ?
Mo2 O2A 1.709(19) . ?
Mo1 O13 2.333(3) 2_567 ?
Mo1 O3 1.870(3) . ?
Mo1 O10 2.014(3) . ?
Mo1 O7 2.293(3) . ?
Mo1 O5 1.713(3) . ?
Mo1 O6 1.699(4) . ?
Mo3 O4 1.888(4) . ?
Mo3 O13 1.986(3) . ?
Mo3 O10 2.314(3) 2_567 ?
Mo3 O9 1.711(3) . ?
Mo3 O7 2.313(3) . ?
Mo3 O8 1.707(3) . ?
Cu1 O9 2.099(3) 2_567 ?
Cu1 O5 2.063(3) . ?
Cu1 N2 2.003(5) 2_666 ?
Cu1 N1 1.975(5) . ?
N2 N1 1.386(6) . ?
N2 C2 1.302(7) . ?
N1 C1 1.302(7) . ?
N3 C1 1.348(6) . ?
N3 C2 1.348(7) . ?
N3 C3 1.487(7) . ?
N4 H4A 0.74(6) . ?
N4 H4B 0.85(6) . ?
N4 C10 1.475(8) . ?
C1 H1 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C6 1.501(7) . ?
C4 C5 1.388(7) . ?
C4 C3 1.515(7) . ?
C4 C9 1.375(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(7) . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C9 H9 0.9300 . ?
C9 C8 1.384(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.389(8) . ?
C7 C8 1.368(8) . ?
C8 H8 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
O13 Mo4 Mo3 35.58(9) . . ?
O13 Mo4 O10 148.73(14) . . ?
O13 Mo4 O7 77.57(12) . 2_567 ?
O13 Mo4 O7 78.16(13) . . ?
O10 Mo4 Mo3 123.62(10) . . ?
O10 Mo4 O7 77.63(13) . . ?
O10 Mo4 O7 77.36(12) . 2_567 ?
O12 Mo4 Mo3 133.15(11) . . ?
O12 Mo4 O13 97.58(14) . . ?
O12 Mo4 O10 97.00(14) . . ?
O12 Mo4 O7 81.74(14) . 2_567 ?
O12 Mo4 O7 156.98(15) . . ?
O7 Mo4 Mo3 46.02(8) . . ?
O7 Mo4 Mo3 85.28(7) 2_567 . ?
O7 Mo4 O7 75.25(12) . 2_567 ?
O11 Mo4 Mo3 90.58(12) . . ?
O11 Mo4 O13 102.90(15) . . ?
O11 Mo4 O10 99.41(15) . . ?
O11 Mo4 O12 106.03(17) . . ?
O11 Mo4 O7 171.99(15) . 2_567 ?
O11 Mo4 O7 96.96(15) . . ?
O4 Mo2 O12 76.61(13) . 2_567 ?
O4 Mo2 O7 73.68(12) . . ?
O3 Mo2 O4 143.69(14) . . ?
O3 Mo2 O12 78.52(13) . 2_567 ?
O3 Mo2 O7 73.18(12) . . ?
O12 Mo2 O7 70.04(12) 2_567 . ?
O1 Mo2 O4 101.95(16) . . ?
O1 Mo2 O3 105.13(16) . . ?
O1 Mo2 O12 92.40(16) . 2_567 ?
O1 Mo2 O7 162.41(15) . . ?
O1 Mo2 O2 107.5(7) . . ?
O1 Mo2 O2A 105.2(6) . . ?
O2 Mo2 O4 97.9(7) . . ?
O2 Mo2 O3 96.6(7) . . ?
O2 Mo2 O12 160.1(7) . 2_567 ?
O2 Mo2 O7 90.1(7) . . ?
O2A Mo2 O4 93.9(7) . . ?
O2A Mo2 O3 101.8(6) . . ?
O2A Mo2 O7 92.2(6) . . ?
O3 Mo1 O13 85.60(14) . 2_567 ?
O3 Mo1 O10 148.31(14) . . ?
O3 Mo1 O7 78.86(13) . . ?
O10 Mo1 O13 71.27(12) . 2_567 ?
O10 Mo1 O7 73.65(12) . . ?
O7 Mo1 O13 72.10(11) . 2_567 ?
O5 Mo1 O13 88.55(15) . 2_567 ?
O5 Mo1 O3 104.43(16) . . ?
O5 Mo1 O10 96.53(15) . . ?
O5 Mo1 O7 160.19(15) . . ?
O6 Mo1 O13 163.07(15) . 2_567 ?
O6 Mo1 O3 101.92(17) . . ?
O6 Mo1 O10 95.64(16) . . ?
O6 Mo1 O7 94.27(14) . . ?
O6 Mo1 O5 103.94(17) . . ?
O4 Mo3 Mo4 120.97(10) . . ?
O4 Mo3 O13 146.93(14) . . ?
O4 Mo3 O10 82.26(13) . 2_567 ?
O4 Mo3 O7 78.55(13) . . ?
O13 Mo3 Mo4 34.72(9) . . ?
O13 Mo3 O10 72.17(13) . 2_567 ?
O13 Mo3 O7 73.93(12) . . ?
O10 Mo3 Mo4 79.30(8) 2_567 . ?
O9 Mo3 Mo4 135.41(12) . . ?
O9 Mo3 O4 99.45(16) . . ?
O9 Mo3 O13 100.74(15) . . ?
O9 Mo3 O10 89.15(14) . 2_567 ?
O9 Mo3 O7 161.25(15) . . ?
O7 Mo3 Mo4 42.43(8) . . ?
O7 Mo3 O10 72.11(11) . 2_567 ?
O8 Mo3 Mo4 86.49(12) . . ?
O8 Mo3 O4 100.20(16) . . ?
O8 Mo3 O13 99.36(16) . . ?
O8 Mo3 O10 164.57(14) . 2_567 ?
O8 Mo3 O9 105.33(17) . . ?
O8 Mo3 O7 93.34(14) . . ?
O5 Cu1 O9 88.71(14) . 2_567 ?
N2 Cu1 O9 114.12(17) 2_666 2_567 ?
N2 Cu1 O5 101.63(17) 2_666 . ?
N1 Cu1 O9 98.32(16) . 2_567 ?
N1 Cu1 O5 127.29(18) . . ?
N1 Cu1 N2 121.66(18) . 2_666 ?
Mo3 O4 Mo2 116.00(16) . . ?
Mo4 O13 Mo1 109.63(14) . 2_567 ?
Mo4 O13 Mo3 109.70(15) . . ?
Mo3 O13 Mo1 104.27(14) . 2_567 ?
Mo1 O3 Mo2 117.45(18) . . ?
Mo4 O10 Mo1 108.96(14) . . ?
Mo4 O10 Mo3 110.38(14) . 2_567 ?
Mo1 O10 Mo3 104.07(15) . 2_567 ?
Mo4 O12 Mo2 117.29(18) . 2_567 ?
Mo3 O9 Cu1 138.05(19) . 2_567 ?
Mo4 O7 Mo4 104.75(12) . 2_567 ?
Mo4 O7 Mo2 90.93(12) 2_567 . ?
Mo4 O7 Mo2 164.28(16) . . ?
Mo4 O7 Mo1 92.79(12) . . ?
Mo4 O7 Mo3 91.55(12) . . ?
Mo1 O7 Mo4 97.39(12) . 2_567 ?
Mo1 O7 Mo2 86.12(11) . . ?
Mo1 O7 Mo3 163.23(15) . . ?
Mo3 O7 Mo4 97.16(12) . 2_567 ?
Mo3 O7 Mo2 85.34(10) . . ?
Mo1 O5 Cu1 134.3(2) . . ?
N1 N2 Cu1 119.5(3) . 2_666 ?
C2 N2 Cu1 133.6(4) . 2_666 ?
C2 N2 N1 106.3(5) . . ?
N2 N1 Cu1 118.8(4) . . ?
C1 N1 Cu1 132.6(4) . . ?
C1 N1 N2 107.5(5) . . ?
C1 N3 C3 126.7(5) . . ?
C2 N3 C1 105.3(5) . . ?
C2 N3 C3 128.0(5) . . ?
H4A N4 H4B 109(6) . . ?
C10 N4 H4A 115(5) . . ?
C10 N4 H4B 118(4) . . ?
N1 C1 N3 110.0(5) . . ?
N1 C1 H1 125.0 . . ?
N3 C1 H1 125.0 . . ?
N4 C10 H10A 109.8 . . ?
N4 C10 H10B 109.8 . . ?
N4 C10 C6 109.2(5) . . ?
H10A C10 H10B 108.3 . . ?
C6 C10 H10A 109.8 . . ?
C6 C10 H10B 109.8 . . ?
C5 C4 C3 119.2(5) . . ?
C9 C4 C5 119.5(5) . . ?
C9 C4 C3 121.2(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.9(5) . . ?
C6 C5 H5 119.5 . . ?
N2 C2 N3 110.9(5) . . ?
N2 C2 H2 124.6 . . ?
N3 C2 H2 124.6 . . ?
N3 C3 C4 111.0(5) . . ?
N3 C3 H3A 109.4 . . ?
N3 C3 H3B 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C4 C9 H9 120.1 . . ?
C4 C9 C8 119.8(6) . . ?
C8 C9 H9 120.1 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C8 C7 C6 120.3(5) . . ?
C5 C6 C10 119.7(5) . . ?
C5 C6 C7 118.7(5) . . ?
C7 C6 C10 121.6(5) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 C9 120.8(6) . . ?
C7 C8 H8 119.6 . . ?

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
Mo4 Mo3 O4 Mo2 24.0(2) . . . . ?
Mo4 Mo3 O9 Cu1 52.6(4) . . . 2_567 ?
Mo3 Mo4 O12 Mo2 -76.2(2) . . . 2_567 ?
Cu1 N2 N1 Cu1 1.3(5) 2_666 . . . ?
Cu1 N2 N1 C1 171.0(4) 2_666 . . . ?
Cu1 N2 C2 N3 -169.1(4) 2_666 . . . ?
Cu1 N1 C1 N3 168.0(4) . . . . ?
O4 Mo3 O9 Cu1 -103.2(3) . . . 2_567 ?
O13 Mo4 O12 Mo2 -76.84(18) . . . 2_567 ?
O13 Mo1 O3 Mo2 -92.11(19) 2_567 . . . ?
O13 Mo1 O5 Cu1 76.2(3) 2_567 . . . ?
O13 Mo3 O4 Mo2 57.4(3) . . . . ?
O13 Mo3 O9 Cu1 50.5(3) . . . 2_567 ?
O3 Mo1 O5 Cu1 161.2(3) . . . . ?
O10 Mo4 O12 Mo2 75.42(18) . . . 2_567 ?
O10 Mo1 O3 Mo2 -49.7(4) . . . . ?
O10 Mo1 O5 Cu1 5.2(3) . . . . ?
O10 Mo3 O4 Mo2 96.56(18) 2_567 . . . ?
O10 Mo3 O9 Cu1 -21.2(3) 2_567 . . 2_567 ?
O9 Mo3 O4 Mo2 -175.61(18) . . . . ?
O7 Mo4 O12 Mo2 -0.65(15) 2_567 . . 2_567 ?
O7 Mo4 O12 Mo2 0.7(5) . . . 2_567 ?
O7 Mo1 O3 Mo2 -19.50(18) . . . . ?
O7 Mo1 O5 Cu1 64.0(6) . . . . ?
O7 Mo3 O4 Mo2 23.35(16) . . . . ?
O7 Mo3 O9 Cu1 -21.0(7) . . . 2_567 ?
O8 Mo3 O4 Mo2 -68.0(2) . . . . ?
O8 Mo3 O9 Cu1 153.4(3) . . . 2_567 ?
O5 Mo1 O3 Mo2 -179.46(19) . . . . ?
O11 Mo4 O12 Mo2 177.35(17) . . . 2_567 ?
O6 Mo1 O3 Mo2 72.6(2) . . . . ?
O6 Mo1 O5 Cu1 -92.3(3) . . . . ?
N2 N1 C1 N3 0.2(6) . . . . ?
N1 N2 C2 N3 0.9(6) . . . . ?
N4 C10 C6 C5 -101.3(6) . . . . ?
N4 C10 C6 C7 77.0(7) . . . . ?
C1 N3 C2 N2 -0.8(7) . . . . ?
C1 N3 C3 C4 134.8(6) . . . . ?
C4 C5 C6 C10 178.3(5) . . . . ?
C4 C5 C6 C7 0.1(8) . . . . ?
C4 C9 C8 C7 -1.5(10) . . . . ?
C5 C4 C3 N3 92.0(6) . . . . ?
C5 C4 C9 C8 1.0(9) . . . . ?
C2 N2 N1 Cu1 -170.4(4) . . . . ?
C2 N2 N1 C1 -0.7(6) . . . . ?
C2 N3 C1 N1 0.3(7) . . . . ?
C2 N3 C3 C4 -45.7(8) . . . . ?
C3 N3 C1 N1 179.9(5) . . . . ?
C3 N3 C2 N2 179.7(5) . . . . ?
C3 C4 C5 C6 -177.8(5) . . . . ?
C3 C4 C9 C8 178.4(6) . . . . ?
C9 C4 C5 C6 -0.3(8) . . . . ?
C9 C4 C3 N3 -85.4(7) . . . . ?
C6 C7 C8 C9 1.2(10) . . . . ?
C8 C7 C6 C10 -178.7(6) . . . . ?
C8 C7 C6 C5 -0.5(9) . . . . ?

_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_2_CCDC3
_audit_block_doi                 10.5517/ccdc.csd.cc28zkzt
_database_code_depnum_ccdc_archive 'CCDC 2114757'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2021-10-09 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
_audit_creation_date             2021-08-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O40 P W12, C60 H74 Cu6 N30 O48 P W12'
_chemical_formula_sum            'C60 H74 Cu6 N30 O88 P2 W24'
_chemical_formula_weight         7479.07
_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'
Cu Cu 0.3201 1.2651 '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'
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           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                   12.4291(9)
_cell_length_b                   12.7620(10)
_cell_length_c                   25.4693(19)
_cell_angle_alpha                78.479(2)
_cell_angle_beta                 89.827(2)
_cell_angle_gamma                76.701(2)
_cell_volume                     3848.5(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3461
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.6079
_shelx_estimated_absorpt_T_min   0.5568
_exptl_absorpt_coefficient_mu    18.773
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1164 before and 0.0367 after correction.
The Ratio of minimum to maximum transmission is 0.6617.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.227
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0933
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22269
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.067
_diffrn_reflns_theta_max         25.067
_diffrn_reflns_theta_min         0.817
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8498
_reflns_number_total             13648
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.257
_refine_diff_density_min         -2.749
_refine_diff_density_rms         0.333
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     995
_refine_ls_number_reflns         13648
_refine_ls_number_restraints     780
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0608
_refine_ls_restrained_S_all      1.040
_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)+(0.0704P)²+23.4274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1591
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
C5: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
Uanis(O30) \\sim Ueq, Uanis(P2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(P2) \\sim Ueq, Uanis(O32) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C24) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O17) \\sim Ueq, Uanis(O16) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(W10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Fixed Sof: W1(0.5) O30(0.5) O32(0.5) O27(0.5) O31(0.5) O17(0.5) O16(0.5)
 O19(0.5) O20(0.5) W13(0.5)
4.a Riding coordinates:
 O46(H46A), O46(H46B), C11(H11)
4.b Rotating group:
 O48(H48A,H48B)
4.c Ternary CH refined with riding coordinates:
 O47(H47)
4.d Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C24(H24A,H24B), C6(H6A,H6B), C13(H13A,H13B), C3(H3A,H3B)
4.e Aromatic/amide H refined with riding coordinates:
 C23(H23), C4(H4), C14(H14), C16(H16), C21(H21), C15(H15), C5(H5), C8(H8),
 C26(H26), C20(H20), C17(H17), C10(H10), C27(H27), C30(H30), C2(H2), C9(H9),
 C1(H1), C29(H29), C22(H22)
4.f X=CH2 refined with riding coordinates:
 O45(H45A,H45B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W9 W 0.32453(7) 0.69722(7) 0.56262(3) 0.0285(2) Uani 1 1 d . U . . .
W8 W 0.47013(8) 0.44001(7) 0.64108(3) 0.0315(2) Uani 1 1 d . U . . .
W4 W 0.78489(7) 0.44184(7) 0.97288(3) 0.0329(2) Uani 1 1 d . U . . .
W10 W 0.20921(7) 0.55373(8) 0.47966(3) 0.0357(2) Uani 1 1 d . U . . .
W3 W 0.59071(8) 0.63326(8) 0.87780(3) 0.0397(3) Uani 1 1 d . U . . .
W12 W 0.64602(8) 0.24577(7) 0.57854(4) 0.0385(2) Uani 1 1 d . U . . .
W1 W 0.3100(10) 0.7011(7) 0.9060(5) 0.0256(10) Uani 0.5 1 d . U P A 1
W11 W 0.35877(9) 0.29624(8) 0.55695(4) 0.0471(3) Uani 1 1 d . U . . .
W7 W 0.61734(9) 0.64132(8) 0.58306(4) 0.0445(3) Uani 1 1 d . U . . .
W6 W 0.31603(8) 0.40671(9) 0.92744(4) 0.0466(3) Uani 1 1 d . U . . .
W5 W 0.59570(9) 0.34571(9) 0.90037(4) 0.0524(3) Uani 1 1 d . U . . .
W2 W 0.49555(10) 0.78323(9) 0.97797(5) 0.0646(4) Uani 1 1 d . U . . .
Cu1 Cu 0.1189(2) 0.45847(19) 0.80834(9) 0.0281(6) Uani 1 1 d . . . . .
Cu3 Cu 0.0389(2) 0.4543(2) 0.67650(10) 0.0344(6) Uani 1 1 d . U . . .
Cu2 Cu -0.0463(2) 0.6788(2) 0.72997(10) 0.0329(6) Uani 1 1 d . U . . .
P1 P 0.500000 0.500000 1.000000 0.0189(15) Uani 1 2 d S U P A .
O47 O -0.0066(11) 0.5163(10) 0.7374(5) 0.026(3) Uani 1 1 d . U . . .
H47 H -0.072735 0.490732 0.749550 0.039 Uiso 1 1 calc R U . . .
N3 N 0.3264(13) 0.2275(14) 0.7382(6) 0.031(4) Uani 1 1 d . U . . .
O29 O 0.3287(11) 0.7785(12) 0.4932(5) 0.037(3) Uani 1 1 d . U . . .
N1 N 0.2085(13) 0.3505(13) 0.7678(6) 0.026(4) Uani 1 1 d . U . . .
N8 N -0.0521(14) 0.6931(13) 0.6516(6) 0.031(4) Uani 1 1 d . U . . .
N6 N 0.3180(14) -0.3357(14) 0.7383(7) 0.034(4) Uani 1 1 d . U . . .
N13 N 0.0210(12) 0.5778(13) 0.8418(6) 0.026(4) Uani 1 1 d . U . . .
O38 O 0.4574(13) 0.4138(13) 0.7070(5) 0.048(4) Uani 1 1 d . U . . .
O42 O 0.2889(15) 0.1965(15) 0.5875(7) 0.063(5) Uani 1 1 d . U . . .
N14 N -0.0529(13) 0.6603(14) 0.8089(6) 0.031(4) Uani 1 1 d . U . . .
O35 O 0.0696(13) 0.5811(14) 0.4694(6) 0.049(4) Uani 1 1 d . U . . .
N7 N -0.0194(13) 0.6018(12) 0.6289(6) 0.026(4) Uani 1 1 d . U . . .
O48 O 0.0833(13) 0.3904(14) 0.6141(6) 0.052(4) Uani 1 1 d . U . . .
H48A H 0.038299 0.350278 0.607996 0.077 Uiso 1 1 d R U . . .
H48B H 0.074839 0.441073 0.584614 0.077 Uiso 1 1 d R U . . .
O33 O 0.2423(13) 0.6761(14) 0.4321(6) 0.051(4) Uani 1 1 d . U . . .
N15 N -0.0783(14) 0.6788(12) 0.8920(6) 0.029(4) Uani 1 1 d . U . . .
N5 N 0.2035(13) -0.4292(13) 0.7725(6) 0.028(4) Uani 1 1 d . U . . .
N2 N 0.1687(13) 0.3418(13) 0.7182(6) 0.028(4) Uani 1 1 d . U . . .
N4 N 0.1427(13) -0.3400(14) 0.7362(7) 0.035(4) Uani 1 1 d . U . . .
O24 O 0.5751(13) 0.5306(13) 0.6352(7) 0.054(4) Uani 1 1 d . U . . .
C23 C 0.0024(16) 0.5917(15) 0.8909(8) 0.028(4) Uani 1 1 d . U . . .
H23 H 0.041373 0.545814 0.921269 0.033 Uiso 1 1 calc R U . . .
O23 O 0.6747(12) 0.7084(12) 0.6230(6) 0.045(4) Uani 1 1 d . U . . .
O14 O 0.7797(14) 0.5408(13) 1.0189(6) 0.055(4) Uani 1 1 d . U . . .
O22 O 0.6323(13) 0.6957(14) 0.8200(6) 0.056(5) Uani 1 1 d . U . . .
N10 N 0.0334(16) 0.3456(15) 0.8417(8) 0.045(4) Uani 1 1 d . U . . .
O13 O 0.7255(13) 0.5629(13) 0.9161(6) 0.051(4) Uani 1 1 d . U . . .
N9 N -0.0759(13) 0.7469(13) 0.5654(6) 0.028(3) Uani 1 1 d . U . . .
O46 O -0.0722(13) 0.8470(11) 0.7194(6) 0.051(4) Uani 1 1 d . . . . .
H46A H -0.030926 0.839950 0.733987 0.077 Uiso 1 1 d R U . . .
H46B H -0.135576 0.844490 0.723237 0.077 Uiso 1 1 d R U . . .
C7 C 0.4196(15) 0.0383(16) 0.7273(8) 0.025(4) Uani 1 1 d . U . . .
C4 C 0.3034(18) 0.2767(18) 0.7797(8) 0.036(5) Uani 1 1 d . U . . .
H4 H 0.346255 0.261709 0.811350 0.043 Uiso 1 1 calc R U . . .
O7 O 0.2917(13) 0.5554(13) 0.8930(7) 0.056(4) Uani 1 1 d . U . . .
C19 C -0.0543(15) 0.9119(16) 0.5046(7) 0.028(4) Uani 1 1 d . U . . .
O5 O 0.2205(14) 0.6676(12) 0.9658(6) 0.050(4) Uani 1 1 d . U . . .
O3 O 0.6280(14) 0.7233(16) 1.0215(8) 0.079(6) Uani 1 1 d . U . . .
O10 O 0.5850(14) 0.4960(15) 0.8644(7) 0.066(5) Uani 1 1 d . U . . .
C14 C 0.3064(18) -0.4215(17) 0.7732(9) 0.035(4) Uani 1 1 d . U . . .
H14 H 0.363094 -0.470246 0.795487 0.041 Uiso 1 1 calc R U . . .
O41 O 0.5083(13) 0.2147(13) 0.5718(7) 0.056(4) Uani 1 1 d . U . . .
O18 O 0.4385(13) 0.6735(15) 0.8662(7) 0.061(4) Uani 1 1 d . U . . .
O12 O 0.7293(15) 0.3533(14) 0.9337(7) 0.062(4) Uani 1 1 d . U . . .
C12 C 0.4167(18) -0.1815(17) 0.7220(8) 0.033(4) Uani 1 1 d . U . . .
O37 O 0.2215(12) 0.6301(13) 0.5357(6) 0.047(4) Uani 1 1 d . U . . .
N12 N -0.0361(18) 0.2245(16) 0.8950(8) 0.053(5) Uani 1 1 d . U . . .
O44 O 0.3631(17) 0.2755(14) 0.4844(7) 0.079(6) Uani 1 1 d . U . . .
O40 O 0.3782(12) 0.3636(12) 0.6178(6) 0.046(4) Uani 1 1 d . U . . .
O2 O 0.4182(14) 0.7642(17) 1.0416(8) 0.083(6) Uani 1 1 d . U . . .
C16 C -0.0341(16) 0.6372(16) 0.5773(8) 0.029(4) Uani 1 1 d . U . . .
H16 H -0.017990 0.592901 0.552063 0.035 Uiso 1 1 calc R U . . .
O34 O 0.2630(16) 0.4715(14) 0.4286(6) 0.073(5) Uani 1 1 d . U . . .
O36 O 0.2370(17) 0.4227(15) 0.5341(7) 0.081(5) Uani 1 1 d . U . . .
O21 O 0.5780(13) 0.7403(16) 0.9181(8) 0.068(4) Uani 1 1 d . U . . .
C18 C -0.1095(17) 0.8225(17) 0.5107(8) 0.032(4) Uani 1 1 d . U . . .
H18A H -0.089187 0.781556 0.482557 0.038 Uiso 1 1 calc R U . . .
H18B H -0.189098 0.851426 0.507958 0.038 Uiso 1 1 calc R U . . .
O15 O 0.9196(12) 0.4138(12) 0.9622(7) 0.054(5) Uani 1 1 d . U . . .
O26 O 0.3585(13) 0.5699(13) 0.6189(7) 0.056(4) Uani 1 1 d . U . . .
O39 O 0.5911(13) 0.3228(13) 0.6341(7) 0.053(4) Uani 1 1 d . U . . .
O43 O 0.7162(16) 0.1221(14) 0.6165(7) 0.074(6) Uani 1 1 d . U . . .
C24 C -0.1299(19) 0.7256(17) 0.9381(9) 0.038(5) Uani 1 1 d . U . . .
H24A H -0.208839 0.730012 0.936762 0.046 Uiso 1 1 calc R U . . .
H24B H -0.098395 0.677576 0.971605 0.046 Uiso 1 1 calc R U . . .
O45 O -0.2446(15) 0.698(2) 0.7268(8) 0.125(11) Uani 1 1 d . . . . .
H45A H -0.282448 0.706940 0.694110 0.187 Uiso 1 1 calc R U . . .
H45B H -0.283012 0.695671 0.758235 0.187 Uiso 1 1 calc R U . . .
O1 O 0.4917(16) 0.9298(16) 0.9654(9) 0.079(6) Uani 1 1 d . U . . .
O4 O 0.3613(13) 0.7869(15) 0.9367(7) 0.064(4) Uani 1 1 d . U . . .
C21 C -0.0540(17) 1.1018(17) 0.5100(9) 0.038(5) Uani 1 1 d . U . . .
H21 H -0.091080 1.168600 0.517791 0.045 Uiso 1 1 calc R U . . .
C15 C 0.2156(18) -0.2843(19) 0.7171(9) 0.040(5) Uani 1 1 d . U . . .
H15 H 0.199005 -0.218084 0.692239 0.048 Uiso 1 1 calc R U . . .
C5 C 0.2418(16) 0.2679(16) 0.7028(8) 0.029(4) Uani 1 1 d . U . . .
H5 H 0.236471 0.245096 0.670582 0.034 Uiso 1 1 calc R U . . .
C25 C -0.1103(17) 0.8374(18) 0.9357(9) 0.037(4) Uani 1 1 d . U . . .
C8 C 0.371(2) -0.025(2) 0.7659(9) 0.048(5) Uani 1 1 d . U . . .
H8 H 0.337750 0.004100 0.794242 0.058 Uiso 1 1 calc R U . . .
O28 O 0.2416(15) 0.7915(13) 0.5933(7) 0.065(5) Uani 1 1 d . U . . .
O8 O 0.2231(15) 0.3710(16) 0.8898(7) 0.069(5) Uani 1 1 d . U . . .
O6 O 0.2153(13) 0.7798(14) 0.8600(6) 0.057(4) Uani 1 1 d . U . . .
C26 C -0.1910(18) 0.9127(19) 0.9540(10) 0.044(5) Uani 1 1 d . U . . .
H26 H -0.256473 0.895293 0.966339 0.053 Uiso 1 1 calc R U . . .
C20 C -0.1095(17) 1.0167(17) 0.5134(8) 0.035(5) Uani 1 1 d . U . . .
H20 H -0.183828 1.029365 0.521489 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4316(16) 0.1471(17) 0.7321(10) 0.039(5) Uani 1 1 d . U . . .
H6A H 0.466717 0.177694 0.700542 0.047 Uiso 1 1 calc R U . . .
H6B H 0.480906 0.138804 0.762906 0.047 Uiso 1 1 calc R U . . .
O25 O 0.4612(13) 0.7205(12) 0.5768(7) 0.052(4) Uani 1 1 d . U . . .
C28 C -0.0794(19) 1.0463(19) 0.9367(9) 0.042(5) Uani 1 1 d . U . . .
C17 C -0.0822(17) 0.7779(18) 0.6114(8) 0.035(5) Uani 1 1 d . U . . .
H17 H -0.105168 0.850515 0.615196 0.042 Uiso 1 1 calc R U . . .
C11 C 0.4519(19) -0.1140(19) 0.6814(9) 0.044(5) Uani 1 1 d . U . . .
H11 H 0.482423 -0.160802 0.656491 0.053 Uiso 1 1 d R U . . .
C10 C 0.4588(18) -0.0060(17) 0.6828(8) 0.037(5) Uani 1 1 d . U . . .
H10 H 0.488733 0.035174 0.654663 0.045 Uiso 1 1 calc R U . . .
C13 C 0.4195(17) -0.2973(15) 0.7224(8) 0.031(4) Uani 1 1 d . U . . .
H13A H 0.480169 -0.342496 0.746606 0.037 Uiso 1 1 calc R U . . .
H13B H 0.436331 -0.310545 0.686766 0.037 Uiso 1 1 calc R U . . .
N11 N -0.0609(18) 0.338(2) 0.8158(9) 0.067(6) Uani 1 1 d . U . . .
C3 C -0.058(2) 0.1542(18) 0.9431(9) 0.047(6) Uani 1 1 d . U . . .
H3A H -0.122120 0.193776 0.958807 0.056 Uiso 1 1 calc R U . . .
H3B H 0.004354 0.139433 0.968337 0.056 Uiso 1 1 calc R U . . .
C27 C -0.172(2) 1.014(2) 0.9535(10) 0.050(5) Uani 1 1 d . U . . .
H27 H -0.227551 1.064867 0.965628 0.060 Uiso 1 1 calc R U . . .
C30 C -0.0170(18) 0.8688(19) 0.9178(9) 0.042(5) Uani 1 1 d . U . . .
H30 H 0.037220 0.819002 0.904303 0.051 Uiso 1 1 calc R U . . .
O9 O 0.4419(14) 0.3751(17) 0.8894(8) 0.080(5) Uani 1 1 d . U . . .
C2 C -0.106(2) 0.264(2) 0.8500(11) 0.069(6) Uani 1 1 d . U . . .
H2 H -0.171468 0.244846 0.843877 0.083 Uiso 1 1 calc R U . . .
C9 C 0.370(2) -0.136(2) 0.7627(10) 0.057(6) Uani 1 1 d . U . . .
H9 H 0.337026 -0.177176 0.789259 0.068 Uiso 1 1 calc R U . . .
C1 C 0.046(2) 0.2765(18) 0.8881(10) 0.045(5) Uani 1 1 d . U . . .
H1 H 0.103854 0.265386 0.912997 0.054 Uiso 1 1 calc R U . . .
C29 C 0.0003(19) 0.968(2) 0.9189(9) 0.047(5) Uani 1 1 d . U . . .
H29 H 0.066842 0.984019 0.907509 0.056 Uiso 1 1 calc R U . . .
C22 C -0.1122(17) 0.7206(16) 0.8418(9) 0.036(5) Uani 1 1 d . U . . .
H22 H -0.168924 0.782923 0.830478 0.043 Uiso 1 1 calc R U . . .
O11 O 0.6405(18) 0.2748(17) 0.8542(8) 0.089(7) Uani 1 1 d . U . . .
P2 P 0.500000 0.500000 0.500000 0.0139(13) Uani 1 2 d S U P . .
O30 O 0.598(2) 0.415(2) 0.5072(10) 0.024(5) Uani 0.5 1 d . U P . .
O32 O 0.4926(19) 0.5943(19) 0.4513(9) 0.019(5) Uani 0.5 1 d . U P . .
O27 O 0.476(2) 0.551(2) 0.5479(10) 0.026(6) Uani 0.5 1 d . U P . .
O31 O 0.396(2) 0.450(2) 0.4894(10) 0.030(6) Uani 0.5 1 d . U P . .
O17 O 0.415(2) 0.514(2) 1.0427(9) 0.021(5) Uani 0.5 1 d . U P . .
O16 O 0.6191(19) 0.472(2) 1.0224(9) 0.024(5) Uani 0.5 1 d . U P . .
O19 O 0.479(2) 0.609(2) 0.9560(10) 0.032(6) Uani 0.5 1 d . U P . .
O20 O 0.483(2) 0.404(2) 0.9715(10) 0.029(6) Uani 0.5 1 d . U P . .
W13 W 0.3017(9) 0.6821(7) 0.9050(5) 0.050(2) Uani 0.5 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W9 O29 1.869(13) . ?
W9 O37 1.894(16) . ?
W9 O26 1.905(15) . ?
W9 O28 1.709(14) . ?
W9 O25 1.839(15) . ?
W9 O27 2.41(2) . ?
W8 O38 1.661(13) . ?
W8 O24 1.920(16) . ?
W8 O40 1.832(15) . ?
W8 O26 1.889(16) . ?
W8 O39 1.898(15) . ?
W8 O32 2.50(2) 2_666 ?
W8 O27 2.52(3) . ?
W4 O14 1.879(17) . ?
W4 O13 1.901(15) . ?
W4 O5 1.888(15) 2_667 ?
W4 O12 1.888(18) . ?
W4 O15 1.663(14) . ?
W4 O17 2.43(2) 2_667 ?
W4 O16 2.41(2) . ?
W10 O35 1.700(15) . ?
W10 O33 1.901(16) . ?
W10 O37 1.907(16) . ?
W10 O34 1.860(15) . ?
W10 O36 1.910(17) . ?
W10 O31 2.38(2) . ?
W3 O22 1.670(14) . ?
W3 O13 1.879(14) . ?
W3 O10 1.87(2) . ?
W3 O18 1.851(16) . ?
W3 O21 1.844(19) . ?
W3 O17 2.48(2) 2_667 ?
W3 O19 2.43(3) . ?
W12 O29 1.927(14) 2_666 ?
W12 O33 1.876(16) 2_666 ?
W12 O41 1.859(16) . ?
W12 O39 1.918(14) . ?
W12 O43 1.718(16) . ?
W12 O30 2.49(2) . ?
W12 O32 2.34(2) 2_666 ?
W1 O7 2.015(18) . ?
W1 O5 1.921(19) . ?
W1 O18 1.89(2) . ?
W1 O4 1.70(2) . ?
W1 O6 1.662(19) . ?
W1 O19 2.39(3) . ?
W11 O42 1.757(17) . ?
W11 O41 1.907(16) . ?
W11 O44 1.918(18) . ?
W11 O40 1.957(15) . ?
W11 O36 1.934(17) . ?
W11 O31 2.47(2) . ?
W7 O24 1.903(15) . ?
W7 O23 1.705(16) . ?
W7 O44 1.877(17) 2_666 ?
W7 O34 1.885(15) 2_666 ?
W7 O25 1.962(16) . ?
W7 O31 2.39(3) 2_666 ?
W6 O14 1.928(15) 2_667 ?
W6 O7 1.879(16) . ?
W6 O3 1.882(18) 2_667 ?
W6 O8 1.698(19) . ?
W6 O9 1.845(17) . ?
W6 O16 2.46(3) 2_667 ?
W6 O20 2.35(3) . ?
W5 O10 1.928(18) . ?
W5 O12 1.898(18) . ?
W5 O2 1.862(18) 2_667 ?
W5 O9 1.872(18) . ?
W5 O11 1.643(16) . ?
W5 O17 2.50(2) 2_667 ?
W5 O20 2.42(2) . ?
W2 O3 1.90(2) . ?
W2 O2 1.884(18) . ?
W2 O21 1.935(17) . ?
W2 O1 1.82(2) . ?
W2 O4 1.961(19) . ?
W2 O19 2.45(3) . ?
W2 O20 2.43(3) 2_667 ?
Cu1 O47 2.280(13) . ?
Cu1 N1 2.014(15) . ?
Cu1 N13 2.046(15) . ?
Cu1 N5 2.039(17) 1_565 ?
Cu1 N10 2.034(17) . ?
Cu1 O8 2.377(18) . ?
Cu3 O47 1.906(12) . ?
Cu3 N7 2.001(15) . ?
Cu3 O48 1.949(14) . ?
Cu3 N2 2.032(16) . ?
Cu2 O47 1.987(12) . ?
Cu2 N8 1.968(16) . ?
Cu2 N14 1.981(16) . ?
Cu2 N4 2.308(17) 1_565 ?
Cu2 O46 2.059(14) . ?
Cu2 O45 2.421(18) . ?
P1 O17 1.52(2) 2_667 ?
P1 O17 1.52(2) . ?
P1 O16 1.52(2) . ?
P1 O16 1.52(2) 2_667 ?
P1 O19 1.57(2) 2_667 ?
P1 O19 1.57(2) . ?
P1 O20 1.60(3) 2_667 ?
P1 O20 1.60(3) . ?
O47 H47 0.9800 . ?
N3 C4 1.33(2) . ?
N3 C5 1.33(2) . ?
N3 C6 1.49(2) . ?
N1 N2 1.39(2) . ?
N1 C4 1.32(3) . ?
N8 N7 1.38(2) . ?
N8 C17 1.32(2) . ?
N6 C14 1.30(3) . ?
N6 C15 1.35(3) . ?
N6 C13 1.48(3) . ?
N13 N14 1.36(2) . ?
N13 C23 1.31(2) . ?
N14 C22 1.35(2) . ?
N7 C16 1.30(2) . ?
O48 H48A 0.8737 . ?
O48 H48B 0.8767 . ?
N15 C23 1.32(2) . ?
N15 C24 1.50(2) . ?
N15 C22 1.31(2) . ?
N5 N4 1.38(2) . ?
N5 C14 1.30(2) . ?
N2 C5 1.27(2) . ?
N4 C15 1.31(3) . ?
C23 H23 0.9300 . ?
N10 N11 1.38(3) . ?
N10 C1 1.31(3) . ?
N9 C16 1.35(2) . ?
N9 C18 1.52(2) . ?
N9 C17 1.31(3) . ?
O46 H46A 0.6129 . ?
O46 H46B 0.8002 . ?
C7 C8 1.38(3) . ?
C7 C6 1.46(3) . ?
C7 C10 1.40(3) . ?
C4 H4 0.9300 . ?
O7 W13 1.736(19) . ?
C19 C18 1.44(3) . ?
C19 C21 1.38(3) 2_576 ?
C19 C20 1.42(3) . ?
O5 W13 1.847(19) . ?
C14 H14 0.9300 . ?
O18 W13 1.96(2) . ?
C12 C11 1.35(3) . ?
C12 C13 1.47(3) . ?
C12 C9 1.35(3) . ?
N12 C3 1.43(3) . ?
N12 C2 1.38(3) . ?
N12 C1 1.33(3) . ?
C16 H16 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.49(3) . ?
O45 H45A 0.9300 . ?
O45 H45B 0.9300 . ?
O4 W13 1.97(2) . ?
C21 H21 0.9300 . ?
C21 C20 1.40(3) . ?
C15 H15 0.9300 . ?
C5 H5 0.9300 . ?
C25 C26 1.37(3) . ?
C25 C30 1.36(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.43(3) . ?
O6 W13 1.686(18) . ?
C26 H26 0.9300 . ?
C26 C27 1.36(3) . ?
C20 H20 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C28 C3 1.50(3) 1_565 ?
C28 C27 1.35(3) . ?
C28 C29 1.38(3) . ?
C17 H17 0.9300 . ?
C11 H11 0.9748 . ?
C11 C10 1.41(3) . ?
C10 H10 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
N11 C2 1.36(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C27 H27 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.33(3) . ?
C2 H2 0.9300 . ?
C9 H9 0.9300 . ?
C1 H1 0.9300 . ?
C29 H29 0.9300 . ?
C22 H22 0.9300 . ?
P2 O30 1.41(2) 2_666 ?
P2 O30 1.41(2) . ?
P2 O32 1.53(2) . ?
P2 O32 1.53(2) 2_666 ?
P2 O27 1.50(2) 2_666 ?
P2 O27 1.50(2) . ?
P2 O31 1.62(3) 2_666 ?
P2 O31 1.62(3) . ?
O30 O32 1.55(3) 2_666 ?
O30 O27 1.61(3) 2_666 ?
O30 O31 1.76(4) 2_666 ?
O32 O27 1.81(3) 2_666 ?
O17 O16 1.68(3) 2_667 ?
O17 O19 1.79(3) 2_667 ?
O17 O20 1.82(4) 2_667 ?
O16 O19 1.79(4) 2_667 ?
O16 O20 1.82(3) 2_667 ?
O16 W13 2.43(3) 2_667 ?
O19 W13 2.45(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O29 W9 O37 88.2(6) . . ?
O29 W9 O26 155.7(7) . . ?
O29 W9 O27 92.2(7) . . ?
O37 W9 O26 86.3(7) . . ?
O37 W9 O27 90.8(8) . . ?
O26 W9 O27 64.3(8) . . ?
O28 W9 O29 102.2(7) . . ?
O28 W9 O37 102.5(8) . . ?
O28 W9 O26 102.1(8) . . ?
O28 W9 O25 100.5(9) . . ?
O28 W9 O27 160.6(9) . . ?
O25 W9 O29 87.9(6) . . ?
O25 W9 O37 157.0(7) . . ?
O25 W9 O26 88.0(7) . . ?
O25 W9 O27 66.7(8) . . ?
O38 W8 O24 100.6(8) . . ?
O38 W8 O40 102.5(8) . . ?
O38 W8 O26 102.0(7) . . ?
O38 W8 O39 100.6(7) . . ?
O38 W8 O32 159.3(8) . 2_666 ?
O38 W8 O27 158.4(8) . . ?
O24 W8 O32 91.1(8) . 2_666 ?
O24 W8 O27 66.4(8) . . ?
O40 W8 O24 156.9(7) . . ?
O40 W8 O26 88.4(7) . . ?
O40 W8 O39 88.2(7) . . ?
O40 W8 O32 66.6(7) . 2_666 ?
O40 W8 O27 91.9(8) . . ?
O26 W8 O24 87.8(7) . . ?
O26 W8 O39 157.4(7) . . ?
O26 W8 O32 95.4(7) . 2_666 ?
O26 W8 O27 62.0(7) . . ?
O39 W8 O24 86.7(7) . . ?
O39 W8 O32 62.8(7) . 2_666 ?
O39 W8 O27 95.8(7) . . ?
O32 W8 O27 42.2(8) 2_666 . ?
O14 W4 O13 89.0(7) . . ?
O14 W4 O5 87.8(7) . 2_667 ?
O14 W4 O12 156.7(8) . . ?
O14 W4 O17 93.7(8) . 2_667 ?
O14 W4 O16 65.2(8) . . ?
O13 W4 O17 64.0(7) . 2_667 ?
O13 W4 O16 92.7(8) . . ?
O5 W4 O13 155.7(7) 2_667 . ?
O5 W4 O12 86.3(7) 2_667 . ?
O5 W4 O17 92.2(8) 2_667 2_667 ?
O5 W4 O16 64.1(7) 2_667 . ?
O12 W4 O13 87.2(7) . . ?
O12 W4 O17 64.0(8) . 2_667 ?
O12 W4 O16 91.9(9) . . ?
O15 W4 O14 99.8(8) . . ?
O15 W4 O13 103.3(7) . . ?
O15 W4 O5 101.0(7) . 2_667 ?
O15 W4 O12 103.4(8) . . ?
O15 W4 O17 161.4(8) . 2_667 ?
O15 W4 O16 158.1(9) . . ?
O16 W4 O17 40.5(8) . 2_667 ?
O35 W10 O33 100.7(7) . . ?
O35 W10 O37 101.3(7) . . ?
O35 W10 O34 103.6(8) . . ?
O35 W10 O36 102.0(9) . . ?
O35 W10 O31 158.2(9) . . ?
O33 W10 O37 86.6(6) . . ?
O33 W10 O36 157.2(8) . . ?
O33 W10 O31 94.1(8) . . ?
O37 W10 O36 86.6(8) . . ?
O37 W10 O31 95.5(8) . . ?
O34 W10 O33 86.8(7) . . ?
O34 W10 O37 155.0(8) . . ?
O34 W10 O36 90.2(7) . . ?
O34 W10 O31 61.0(9) . . ?
O36 W10 O31 64.9(8) . . ?
O22 W3 O13 102.4(7) . . ?
O22 W3 O10 102.8(8) . . ?
O22 W3 O18 101.4(8) . . ?
O22 W3 O21 101.3(9) . . ?
O22 W3 O17 159.1(8) . 2_667 ?
O22 W3 O19 158.2(8) . . ?
O13 W3 O17 63.1(8) . 2_667 ?
O13 W3 O19 94.3(8) . . ?
O10 W3 O13 87.1(7) . . ?
O10 W3 O17 63.4(7) . 2_667 ?
O10 W3 O19 91.9(9) . . ?
O18 W3 O13 156.2(8) . . ?
O18 W3 O10 87.3(8) . . ?
O18 W3 O17 93.9(8) . 2_667 ?
O18 W3 O19 62.8(8) . . ?
O21 W3 O13 87.4(7) . . ?
O21 W3 O10 155.9(8) . . ?
O21 W3 O18 88.3(7) . . ?
O21 W3 O17 93.3(8) . 2_667 ?
O21 W3 O19 65.1(9) . . ?
O19 W3 O17 42.7(8) . 2_667 ?
O29 W12 O30 65.5(7) 2_666 . ?
O29 W12 O32 92.6(7) 2_666 2_666 ?
O33 W12 O29 86.2(6) 2_666 2_666 ?
O33 W12 O39 89.3(6) 2_666 . ?
O33 W12 O30 66.1(8) 2_666 . ?
O33 W12 O32 92.1(8) 2_666 2_666 ?
O41 W12 O29 87.5(7) . 2_666 ?
O41 W12 O33 159.0(7) . 2_666 ?
O41 W12 O39 89.1(7) . . ?
O41 W12 O30 93.0(8) . . ?
O41 W12 O32 68.2(8) . 2_666 ?
O39 W12 O29 158.1(7) . 2_666 ?
O39 W12 O30 93.1(8) . . ?
O39 W12 O32 66.1(8) . 2_666 ?
O43 W12 O29 101.7(7) . 2_666 ?
O43 W12 O33 101.6(9) . 2_666 ?
O43 W12 O41 99.4(9) . . ?
O43 W12 O39 100.2(8) . . ?
O43 W12 O30 161.9(9) . . ?
O43 W12 O32 160.8(9) . 2_666 ?
O32 W12 O30 37.3(8) 2_666 . ?
O7 W1 O19 89.4(9) . . ?
O5 W1 O7 82.5(8) . . ?
O5 W1 O19 93.3(9) . . ?
O18 W1 O7 84.6(8) . . ?
O18 W1 O5 153.3(9) . . ?
O18 W1 O19 63.3(9) . . ?
O4 W1 O7 156.3(10) . . ?
O4 W1 O5 91.0(9) . . ?
O4 W1 O18 91.5(9) . . ?
O4 W1 O19 68.2(10) . . ?
O6 W1 O7 96.8(9) . . ?
O6 W1 O5 101.6(9) . . ?
O6 W1 O18 103.0(10) . . ?
O6 W1 O4 106.9(10) . . ?
O6 W1 O19 164.5(11) . . ?
O42 W11 O41 100.0(8) . . ?
O42 W11 O44 101.6(9) . . ?
O42 W11 O40 100.1(7) . . ?
O42 W11 O36 101.5(9) . . ?
O42 W11 O31 157.8(9) . . ?
O41 W11 O44 91.5(8) . . ?
O41 W11 O40 86.9(7) . . ?
O41 W11 O36 158.1(8) . . ?
O41 W11 O31 97.5(8) . . ?
O44 W11 O40 158.2(8) . . ?
O44 W11 O36 88.1(7) . . ?
O44 W11 O31 64.3(9) . . ?
O40 W11 O31 94.3(8) . . ?
O36 W11 O40 85.4(8) . . ?
O36 W11 O31 62.7(8) . . ?
O24 W7 O25 87.0(6) . . ?
O24 W7 O31 93.9(8) . 2_666 ?
O23 W7 O24 101.2(7) . . ?
O23 W7 O44 99.4(9) . 2_666 ?
O23 W7 O34 103.6(8) . 2_666 ?
O23 W7 O25 102.5(7) . . ?
O23 W7 O31 157.3(8) . 2_666 ?
O44 W7 O24 159.4(9) 2_666 . ?
O44 W7 O34 89.3(7) 2_666 2_666 ?
O44 W7 O25 88.6(7) 2_666 . ?
O44 W7 O31 66.5(9) 2_666 2_666 ?
O34 W7 O24 85.8(8) 2_666 . ?
O34 W7 O25 153.8(8) 2_666 . ?
O34 W7 O31 60.4(8) 2_666 2_666 ?
O25 W7 O31 95.0(8) . 2_666 ?
O14 W6 O16 63.5(7) 2_667 2_667 ?
O14 W6 O20 96.1(8) 2_667 . ?
O7 W6 O14 85.7(7) . 2_667 ?
O7 W6 O3 158.8(9) . 2_667 ?
O7 W6 O16 64.0(8) . 2_667 ?
O7 W6 O20 94.5(8) . . ?
O3 W6 O14 88.1(7) 2_667 2_667 ?
O3 W6 O16 95.2(9) 2_667 2_667 ?
O3 W6 O20 66.0(9) 2_667 . ?
O8 W6 O14 99.6(8) . 2_667 ?
O8 W6 O7 97.7(8) . . ?
O8 W6 O3 103.3(10) . 2_667 ?
O8 W6 O9 100.8(9) . . ?
O8 W6 O16 154.7(8) . 2_667 ?
O8 W6 O20 160.7(9) . . ?
O9 W6 O14 159.5(9) . 2_667 ?
O9 W6 O7 89.6(8) . . ?
O9 W6 O3 89.1(7) . 2_667 ?
O9 W6 O16 96.6(9) . 2_667 ?
O9 W6 O20 64.3(9) . . ?
O20 W6 O16 44.4(8) . 2_667 ?
O10 W5 O17 62.3(8) . 2_667 ?
O10 W5 O20 91.6(8) . . ?
O12 W5 O10 86.6(7) . . ?
O12 W5 O17 62.4(8) . 2_667 ?
O12 W5 O20 93.7(8) . . ?
O2 W5 O10 154.3(9) 2_667 . ?
O2 W5 O12 88.5(8) 2_667 . ?
O2 W5 O9 87.2(8) 2_667 . ?
O2 W5 O17 93.1(9) 2_667 2_667 ?
O2 W5 O20 63.5(9) 2_667 . ?
O9 W5 O10 86.7(8) . . ?
O9 W5 O12 155.1(9) . . ?
O9 W5 O17 93.4(9) . 2_667 ?
O9 W5 O20 62.5(9) . . ?
O11 W5 O10 103.6(10) . . ?
O11 W5 O12 102.5(10) . . ?
O11 W5 O2 102.2(10) . 2_667 ?
O11 W5 O9 102.4(10) . . ?
O11 W5 O17 158.4(10) . 2_667 ?
O11 W5 O20 158.3(11) . . ?
O20 W5 O17 43.3(9) . 2_667 ?
O3 W2 O21 87.9(7) . . ?
O3 W2 O4 158.7(9) . . ?
O3 W2 O19 95.8(9) . . ?
O3 W2 O20 64.0(9) . 2_667 ?
O2 W2 O3 87.2(8) . . ?
O2 W2 O21 156.9(9) . . ?
O2 W2 O4 89.4(8) . . ?
O2 W2 O19 94.5(9) . . ?
O2 W2 O20 63.0(8) . 2_667 ?
O21 W2 O4 87.1(7) . . ?
O21 W2 O19 63.6(8) . . ?
O21 W2 O20 94.7(8) . 2_667 ?
O1 W2 O3 101.4(9) . . ?
O1 W2 O2 102.1(9) . . ?
O1 W2 O21 101.0(9) . . ?
O1 W2 O4 99.8(8) . . ?
O1 W2 O19 156.6(9) . . ?
O1 W2 O20 158.3(9) . 2_667 ?
O4 W2 O19 63.6(8) . . ?
O4 W2 O20 95.8(8) . 2_667 ?
O20 W2 O19 45.1(8) 2_667 . ?
O47 Cu1 O8 167.0(6) . . ?
N1 Cu1 O47 88.3(5) . . ?
N1 Cu1 N13 173.9(6) . . ?
N1 Cu1 N5 88.3(6) . 1_565 ?
N1 Cu1 N10 90.5(7) . . ?
N1 Cu1 O8 92.4(6) . . ?
N13 Cu1 O47 86.2(5) . . ?
N13 Cu1 O8 93.6(6) . . ?
N5 Cu1 O47 89.0(6) 1_565 . ?
N5 Cu1 N13 89.1(6) 1_565 . ?
N5 Cu1 O8 104.0(6) 1_565 . ?
N10 Cu1 O47 89.5(7) . . ?
N10 Cu1 N13 91.9(7) . . ?
N10 Cu1 N5 178.2(7) . 1_565 ?
N10 Cu1 O8 77.5(7) . . ?
O47 Cu3 N7 89.5(6) . . ?
O47 Cu3 O48 179.2(7) . . ?
O47 Cu3 N2 92.8(6) . . ?
N7 Cu3 N2 148.9(7) . . ?
O48 Cu3 N7 90.5(7) . . ?
O48 Cu3 N2 87.6(6) . . ?
O47 Cu2 N4 84.2(6) . 1_565 ?
O47 Cu2 O46 174.4(6) . . ?
O47 Cu2 O45 95.8(8) . . ?
N8 Cu2 O47 88.6(6) . . ?
N8 Cu2 N14 175.0(7) . . ?
N8 Cu2 N4 94.3(7) . 1_565 ?
N8 Cu2 O46 89.4(6) . . ?
N8 Cu2 O45 87.7(7) . . ?
N14 Cu2 O47 90.0(6) . . ?
N14 Cu2 N4 90.4(6) . 1_565 ?
N14 Cu2 O46 92.4(7) . . ?
N14 Cu2 O45 87.6(6) . . ?
N4 Cu2 O45 178.0(6) 1_565 . ?
O46 Cu2 N4 90.7(6) . 1_565 ?
O46 Cu2 O45 89.4(9) . . ?
O17 P1 O17 180.0 2_667 . ?
O17 P1 O16 66.8(12) . 2_667 ?
O17 P1 O16 113.2(12) 2_667 2_667 ?
O17 P1 O16 113.2(12) . . ?
O17 P1 O16 66.8(12) 2_667 . ?
O17 P1 O19 70.8(13) 2_667 . ?
O17 P1 O19 109.2(13) 2_667 2_667 ?
O17 P1 O19 109.2(13) . . ?
O17 P1 O19 70.8(13) . 2_667 ?
O17 P1 O20 108.7(13) 2_667 2_667 ?
O17 P1 O20 108.7(13) . . ?
O17 P1 O20 71.3(13) 2_667 . ?
O17 P1 O20 71.3(13) . 2_667 ?
O16 P1 O16 180.0(19) 2_667 . ?
O16 P1 O19 109.2(14) 2_667 2_667 ?
O16 P1 O19 70.8(14) 2_667 . ?
O16 P1 O19 70.8(14) . 2_667 ?
O16 P1 O19 109.2(14) . . ?
O16 P1 O20 71.3(13) . 2_667 ?
O16 P1 O20 108.7(13) . . ?
O16 P1 O20 71.3(13) 2_667 . ?
O16 P1 O20 108.7(13) 2_667 2_667 ?
O19 P1 O19 180(2) . 2_667 ?
O19 P1 O20 72.5(14) 2_667 . ?
O19 P1 O20 107.5(14) . . ?
O19 P1 O20 107.5(14) 2_667 2_667 ?
O19 P1 O20 72.5(14) . 2_667 ?
O20 P1 O20 180.0 2_667 . ?
Cu1 O47 H47 106.2 . . ?
Cu3 O47 Cu1 114.1(6) . . ?
Cu3 O47 Cu2 119.8(6) . . ?
Cu3 O47 H47 106.2 . . ?
Cu2 O47 Cu1 103.3(6) . . ?
Cu2 O47 H47 106.2 . . ?
C4 N3 C6 125.6(19) . . ?
C5 N3 C4 107.2(17) . . ?
C5 N3 C6 127.1(18) . . ?
W9 O29 W12 139.2(8) . 2_666 ?
N2 N1 Cu1 120.0(12) . . ?
C4 N1 Cu1 132.3(14) . . ?
C4 N1 N2 107.6(15) . . ?
N7 N8 Cu2 120.7(12) . . ?
C17 N8 Cu2 133.1(15) . . ?
C17 N8 N7 106.1(16) . . ?
C14 N6 C15 106(2) . . ?
C14 N6 C13 129.8(18) . . ?
C15 N6 C13 124.2(18) . . ?
N14 N13 Cu1 118.1(12) . . ?
C23 N13 Cu1 134.8(13) . . ?
C23 N13 N14 106.7(15) . . ?
N13 N14 Cu2 120.5(11) . . ?
C22 N14 Cu2 133.8(13) . . ?
C22 N14 N13 105.4(15) . . ?
N8 N7 Cu3 119.3(12) . . ?
C16 N7 Cu3 134.4(14) . . ?
C16 N7 N8 106.2(15) . . ?
Cu3 O48 H48A 110.2 . . ?
Cu3 O48 H48B 111.6 . . ?
H48A O48 H48B 102.7 . . ?
W12 O33 W10 139.6(9) 2_666 . ?
C23 N15 C24 131.1(17) . . ?
C22 N15 C23 105.8(16) . . ?
C22 N15 C24 123.1(17) . . ?
N4 N5 Cu1 115.9(12) . 1_545 ?
C14 N5 Cu1 135.5(14) . 1_545 ?
C14 N5 N4 108.5(16) . . ?
N1 N2 Cu3 122.7(12) . . ?
C5 N2 Cu3 130.0(14) . . ?
C5 N2 N1 105.8(16) . . ?
N5 N4 Cu2 117.4(13) . 1_545 ?
C15 N4 Cu2 138.3(14) . 1_545 ?
C15 N4 N5 104.2(16) . . ?
W7 O24 W8 138.3(9) . . ?
N13 C23 N15 111.6(18) . . ?
N13 C23 H23 124.2 . . ?
N15 C23 H23 124.2 . . ?
W4 O14 W6 137.4(10) . 2_667 ?
N11 N10 Cu1 120.1(15) . . ?
C1 N10 Cu1 132.0(18) . . ?
C1 N10 N11 107.7(19) . . ?
W3 O13 W4 140.0(10) . . ?
C16 N9 C18 129.1(17) . . ?
C17 N9 C16 105.4(17) . . ?
C17 N9 C18 125.5(17) . . ?
Cu2 O46 H46A 88.4 . . ?
Cu2 O46 H46B 83.6 . . ?
H46A O46 H46B 136.8 . . ?
C8 C7 C6 122.0(19) . . ?
C8 C7 C10 117.4(19) . . ?
C10 C7 C6 120.6(18) . . ?
N3 C4 H4 126.2 . . ?
N1 C4 N3 107.7(18) . . ?
N1 C4 H4 126.2 . . ?
W6 O7 W1 140.9(10) . . ?
W13 O7 W6 141.0(11) . . ?
C21 C19 C18 121(2) 2_576 . ?
C21 C19 C20 117.6(19) 2_576 . ?
C20 C19 C18 121.2(18) . . ?
W4 O5 W1 141.8(9) 2_667 . ?
W6 O3 W2 135.4(12) 2_667 . ?
W3 O10 W5 141.7(9) . . ?
N6 C14 N5 110.2(19) . . ?
N6 C14 H14 124.9 . . ?
N5 C14 H14 124.9 . . ?
W12 O41 W11 136.9(9) . . ?
W3 O18 W1 139.0(11) . . ?
W3 O18 W13 141.2(11) . . ?
W4 O12 W5 140.6(10) . . ?
C11 C12 C13 124.0(19) . . ?
C11 C12 C9 116(2) . . ?
C9 C12 C13 119(2) . . ?
W9 O37 W10 138.6(8) . . ?
C2 N12 C3 126(2) . . ?
C1 N12 C3 127(2) . . ?
C1 N12 C2 107(2) . . ?
W7 O44 W11 136.2(11) 2_666 . ?
W8 O40 W11 139.4(8) . . ?
W5 O2 W2 140.1(11) 2_667 . ?
N7 C16 N9 110.8(18) . . ?
N7 C16 H16 124.6 . . ?
N9 C16 H16 124.6 . . ?
W10 O34 W7 141.4(10) . 2_666 ?
W10 O36 W11 136.6(10) . . ?
W3 O21 W2 138.1(10) . . ?
N9 C18 H18A 109.8 . . ?
N9 C18 H18B 109.8 . . ?
C19 C18 N9 109.2(16) . . ?
C19 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
W8 O26 W9 140.0(10) . . ?
W8 O39 W12 136.1(10) . . ?
N15 C24 H24A 109.6 . . ?
N15 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 N15 110.3(17) . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
Cu2 O45 H45A 120.0 . . ?
Cu2 O45 H45B 120.0 . . ?
H45A O45 H45B 120.0 . . ?
W1 O4 W2 138.0(10) . . ?
W2 O4 W13 136.6(10) . . ?
C19 C21 H21 119.4 2_576 . ?
C19 C21 C20 121(2) 2_576 . ?
C20 C21 H21 119.4 . . ?
N6 C15 H15 124.5 . . ?
N4 C15 N6 111(2) . . ?
N4 C15 H15 124.5 . . ?
N3 C5 H5 124.2 . . ?
N2 C5 N3 111.6(18) . . ?
N2 C5 H5 124.2 . . ?
C26 C25 C24 118(2) . . ?
C30 C25 C24 124.5(19) . . ?
C30 C25 C26 118(2) . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 121(2) . . ?
C9 C8 H8 119.7 . . ?
W6 O8 Cu1 134.0(10) . . ?
C25 C26 H26 121.1 . . ?
C27 C26 C25 118(2) . . ?
C27 C26 H26 121.1 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.1(19) . . ?
C21 C20 H20 119.4 . . ?
N3 C6 H6A 108.4 . . ?
N3 C6 H6B 108.4 . . ?
C7 C6 N3 115.4(17) . . ?
C7 C6 H6A 108.4 . . ?
C7 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
W9 O25 W7 139.2(9) . . ?
C27 C28 C3 122(2) . 1_565 ?
C27 C28 C29 115(2) . . ?
C29 C28 C3 122(2) . 1_565 ?
N8 C17 H17 124.3 . . ?
N9 C17 N8 111.4(19) . . ?
N9 C17 H17 124.3 . . ?
C12 C11 H11 104.8 . . ?
C12 C11 C10 124(2) . . ?
C10 C11 H11 130.0 . . ?
C7 C10 C11 118.7(19) . . ?
C7 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
N6 C13 H13A 108.0 . . ?
N6 C13 H13B 108.0 . . ?
C12 C13 N6 117.0(17) . . ?
C12 C13 H13A 108.0 . . ?
C12 C13 H13B 108.0 . . ?
H13A C13 H13B 107.3 . . ?
C2 N11 N10 107(2) . . ?
N12 C3 C28 116(2) . 1_545 ?
N12 C3 H3A 108.3 . . ?
N12 C3 H3B 108.3 . . ?
C28 C3 H3A 108.3 1_545 . ?
C28 C3 H3B 108.3 1_545 . ?
H3A C3 H3B 107.4 . . ?
C26 C27 H27 117.4 . . ?
C28 C27 C26 125(2) . . ?
C28 C27 H27 117.4 . . ?
C25 C30 H30 118.5 . . ?
C29 C30 C25 123(2) . . ?
C29 C30 H30 118.5 . . ?
W6 O9 W5 138.9(12) . . ?
N12 C2 H2 126.1 . . ?
N11 C2 N12 108(3) . . ?
N11 C2 H2 126.1 . . ?
C12 C9 C8 122(2) . . ?
C12 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
N10 C1 N12 111(2) . . ?
N10 C1 H1 124.4 . . ?
N12 C1 H1 124.4 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121(2) . . ?
C30 C29 H29 119.5 . . ?
N14 C22 H22 124.8 . . ?
N15 C22 N14 110.5(16) . . ?
N15 C22 H22 124.8 . . ?
O30 P2 O30 180.0 . 2_666 ?
O30 P2 O32 116.6(13) 2_666 2_666 ?
O30 P2 O32 63.4(13) 2_666 . ?
O30 P2 O32 116.6(13) . . ?
O30 P2 O32 63.4(13) . 2_666 ?
O30 P2 O27 67.0(13) . 2_666 ?
O30 P2 O27 113.0(13) 2_666 2_666 ?
O30 P2 O27 67.0(13) 2_666 . ?
O30 P2 O27 113.0(13) . . ?
O30 P2 O31 109.5(13) . . ?
O30 P2 O31 109.5(13) 2_666 2_666 ?
O30 P2 O31 70.5(13) 2_666 . ?
O30 P2 O31 70.5(13) . 2_666 ?
O32 P2 O32 180.0(13) . 2_666 ?
O32 P2 O31 103.1(12) 2_666 2_666 ?
O32 P2 O31 76.9(12) . 2_666 ?
O32 P2 O31 103.1(12) . . ?
O32 P2 O31 76.9(12) 2_666 . ?
O27 P2 O32 73.2(13) . 2_666 ?
O27 P2 O32 73.2(13) 2_666 . ?
O27 P2 O32 106.8(13) . . ?
O27 P2 O32 106.8(13) 2_666 2_666 ?
O27 P2 O27 180.0(8) 2_666 . ?
O27 P2 O31 107.0(14) 2_666 2_666 ?
O27 P2 O31 73.0(14) 2_666 . ?
O27 P2 O31 73.0(14) . 2_666 ?
O27 P2 O31 107.0(14) . . ?
O31 P2 O31 180.0 . 2_666 ?
P2 O30 W12 128.2(14) . . ?
P2 O30 O32 62.0(13) . 2_666 ?
P2 O30 O27 59.0(12) . 2_666 ?
P2 O30 O31 60.2(12) . 2_666 ?
O32 O30 W12 66.2(12) 2_666 . ?
O32 O30 O27 100.7(18) 2_666 2_666 ?
O32 O30 O31 96.2(18) 2_666 2_666 ?
O27 O30 W12 133.4(17) 2_666 . ?
O27 O30 O31 96.1(17) 2_666 2_666 ?
O31 O30 W12 128.6(15) 2_666 . ?
W12 O32 W8 93.9(8) 2_666 2_666 ?
P2 O32 W8 121.9(12) . 2_666 ?
P2 O32 W12 131.1(13) . 2_666 ?
P2 O32 O30 54.6(12) . 2_666 ?
P2 O32 O27 52.4(11) . 2_666 ?
O30 O32 W8 137.9(16) 2_666 2_666 ?
O30 O32 W12 76.5(13) 2_666 2_666 ?
O30 O32 O27 92.3(17) 2_666 2_666 ?
O27 O32 W8 69.5(11) 2_666 2_666 ?
O27 O32 W12 140.8(15) 2_666 2_666 ?
W9 O27 W8 92.6(8) . . ?
P2 O27 W9 130.2(14) . . ?
P2 O27 W8 122.6(13) . . ?
P2 O27 O30 54.1(12) . 2_666 ?
P2 O27 O32 54.3(11) . 2_666 ?
O30 O27 W9 76.1(12) 2_666 . ?
O30 O27 W8 137.4(17) 2_666 . ?
O30 O27 O32 94.4(17) 2_666 2_666 ?
O32 O27 W9 140.3(15) 2_666 . ?
O32 O27 W8 68.3(11) 2_666 . ?
W10 O31 W11 95.1(9) . . ?
W10 O31 W7 95.7(10) . 2_666 ?
W7 O31 W11 92.9(10) 2_666 . ?
P2 O31 W10 123.7(14) . . ?
P2 O31 W11 118.7(12) . . ?
P2 O31 W7 123.4(13) . 2_666 ?
P2 O31 O30 49.3(11) . 2_666 ?
O30 O31 W10 74.5(12) 2_666 . ?
O30 O31 W11 132.2(16) 2_666 . ?
O30 O31 W7 133.9(15) 2_666 2_666 ?
W4 O17 W3 92.5(8) 2_667 2_667 ?
W4 O17 W5 92.4(8) 2_667 2_667 ?
W3 O17 W5 91.9(8) 2_667 2_667 ?
P1 O17 W4 125.6(13) . 2_667 ?
P1 O17 W3 123.0(13) . 2_667 ?
P1 O17 W5 122.2(13) . 2_667 ?
P1 O17 O16 56.7(11) . 2_667 ?
P1 O17 O19 56.0(11) . 2_667 ?
P1 O17 O20 56.3(11) . 2_667 ?
O16 O17 W4 68.9(11) 2_667 2_667 ?
O16 O17 W3 132.1(16) 2_667 2_667 ?
O16 O17 W5 130.9(15) 2_667 2_667 ?
O16 O17 O19 93.4(16) 2_667 2_667 ?
O16 O17 O20 93.1(16) 2_667 2_667 ?
O19 O17 W4 133.0(16) 2_667 2_667 ?
O19 O17 W3 67.1(11) 2_667 2_667 ?
O19 O17 W5 128.3(15) 2_667 2_667 ?
O19 O17 O20 90.2(16) 2_667 2_667 ?
O20 O17 W4 132.2(14) 2_667 2_667 ?
O20 O17 W3 128.2(14) 2_667 2_667 ?
O20 O17 W5 65.9(11) 2_667 2_667 ?
W4 O16 W6 93.6(9) . 2_667 ?
W4 O16 W13 92.0(8) . 2_667 ?
P1 O16 W4 127.1(13) . . ?
P1 O16 W6 120.9(12) . 2_667 ?
P1 O16 O17 56.5(12) . 2_667 ?
P1 O16 O19 55.9(11) . 2_667 ?
P1 O16 O20 56.2(11) . 2_667 ?
P1 O16 W13 124.8(14) . 2_667 ?
O17 O16 W4 70.6(11) 2_667 . ?
O17 O16 W6 132.2(16) 2_667 2_667 ?
O17 O16 O19 93.2(17) 2_667 2_667 ?
O17 O16 O20 92.8(16) 2_667 2_667 ?
O17 O16 W13 135.2(16) 2_667 2_667 ?
O19 O16 W4 133.5(15) 2_667 . ?
O19 O16 W6 126.2(14) 2_667 2_667 ?
O19 O16 O20 90.1(16) 2_667 2_667 ?
O19 O16 W13 69.0(11) 2_667 2_667 ?
O20 O16 W4 132.5(15) 2_667 . ?
O20 O16 W6 64.7(11) 2_667 2_667 ?
O20 O16 W13 126.4(14) 2_667 2_667 ?
W3 O19 W2 92.6(9) . . ?
W3 O19 W13 94.7(9) . . ?
W1 O19 W3 93.2(9) . . ?
W1 O19 W2 89.8(9) . . ?
P1 O19 W3 123.5(14) . . ?
P1 O19 W1 126.9(15) . . ?
P1 O19 W2 121.3(14) . . ?
P1 O19 O17 53.3(11) . 2_667 ?
P1 O19 O16 53.4(11) . 2_667 ?
P1 O19 W13 121.3(15) . . ?
O17 O19 W3 70.2(11) 2_667 . ?
O17 O19 W1 137.1(17) 2_667 . ?
O17 O19 W2 128.9(16) 2_667 . ?
O17 O19 O16 90.3(16) 2_667 2_667 ?
O17 O19 W13 131.7(17) 2_667 . ?
O16 O19 W3 134.9(16) 2_667 . ?
O16 O19 W1 73.5(12) 2_667 . ?
O16 O19 W2 129.3(15) 2_667 . ?
O16 O19 W13 68.0(12) 2_667 . ?
W13 O19 W2 96.3(9) . . ?
W6 O20 W5 93.8(9) . . ?
W6 O20 W2 94.1(10) . 2_667 ?
W5 O20 W2 93.1(8) . 2_667 ?
P1 O20 W6 123.4(12) . . ?
P1 O20 W5 123.2(14) . . ?
P1 O20 W2 121.2(13) . 2_667 ?
P1 O20 O17 52.4(11) . 2_667 ?
P1 O20 O16 52.5(11) . 2_667 ?
O17 O20 W6 133.0(15) 2_667 . ?
O17 O20 W5 70.9(11) 2_667 . ?
O17 O20 W2 129.7(14) 2_667 2_667 ?
O17 O20 O16 88.7(16) 2_667 2_667 ?
O16 O20 W6 71.0(12) 2_667 . ?
O16 O20 W5 134.7(15) 2_667 . ?
O16 O20 W2 129.3(15) 2_667 2_667 ?
O7 W13 O5 92.8(9) . . ?
O7 W13 O18 90.6(9) . . ?
O7 W13 O4 157.4(10) . . ?
O7 W13 O16 66.2(9) . 2_667 ?
O7 W13 O19 94.3(10) . . ?
O5 W13 O18 154.4(10) . . ?
O5 W13 O4 85.3(9) . . ?
O5 W13 O16 64.0(8) . 2_667 ?
O5 W13 O19 93.2(9) . . ?
O18 W13 O4 81.9(8) . . ?
O18 W13 O16 94.5(9) . 2_667 ?
O18 W13 O19 61.2(8) . . ?
O4 W13 O16 93.1(9) . 2_667 ?
O4 W13 O19 63.5(9) . . ?
O6 W13 O7 107.4(10) . . ?
O6 W13 O5 103.7(9) . . ?
O6 W13 O18 99.4(9) . . ?
O6 W13 O4 94.9(9) . . ?
O6 W13 O16 164.8(10) . 2_667 ?
O6 W13 O19 151.5(10) . . ?
O16 W13 O19 43.0(9) 2_667 . ?

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
W4 O5 W13 O7 45.2(17) 2_667 . . . ?
W4 O5 W13 O18 -52(3) 2_667 . . . ?
W4 O5 W13 O4 -112.3(16) 2_667 . . . ?
W4 O5 W13 O6 153.9(15) 2_667 . . . ?
W4 O5 W13 O16 -16.5(14) 2_667 . . 2_667 ?
W4 O5 W13 O19 -49.2(17) 2_667 . . . ?
W6 O7 W13 O5 -52.0(17) . . . . ?
W6 O7 W13 O18 102.6(16) . . . . ?
W6 O7 W13 O4 32(4) . . . . ?
W6 O7 W13 O6 -157.3(14) . . . . ?
W6 O7 W13 O16 7.9(15) . . . 2_667 ?
W6 O7 W13 O19 41.4(17) . . . . ?
Cu1 N1 N2 Cu3 13.0(19) . . . . ?
Cu1 N1 N2 C5 -179.8(13) . . . . ?
Cu1 N1 C4 N3 -179.3(13) . . . . ?
Cu1 N13 N14 Cu2 -11.0(19) . . . . ?
Cu1 N13 N14 C22 174.7(13) . . . . ?
Cu1 N13 C23 N15 -173.4(14) . . . . ?
Cu1 N5 N4 Cu2 7.4(17) 1_545 . . 1_545 ?
Cu1 N5 N4 C15 -176.8(13) 1_545 . . . ?
Cu1 N5 C14 N6 173.9(14) 1_545 . . . ?
Cu1 N10 N11 C2 -173.8(17) . . . . ?
Cu1 N10 C1 N12 174.4(16) . . . . ?
Cu3 N7 C16 N9 -179.3(13) . . . . ?
Cu3 N2 C5 N3 165.9(13) . . . . ?
Cu2 N8 N7 Cu3 -2.0(19) . . . . ?
Cu2 N8 N7 C16 179.1(14) . . . . ?
Cu2 N8 C17 N9 -177.6(14) . . . . ?
Cu2 N14 C22 N15 -173.5(15) . . . . ?
Cu2 N4 C15 N6 176.1(14) 1_545 . . . ?
O29 W9 O37 W10 52.8(12) . . . . ?
O29 W9 O25 W7 -102.1(14) . . . . ?
O29 W12 O41 W11 -100.8(14) 2_666 . . . ?
N1 N2 C5 N3 0(2) . . . . ?
N8 N7 C16 N9 -1(2) . . . . ?
N13 N14 C22 N15 0(2) . . . . ?
O38 W8 O40 W11 -155.6(13) . . . . ?
O38 W8 O26 W9 152.9(15) . . . . ?
O38 W8 O39 W12 156.2(12) . . . . ?
N14 N13 C23 N15 -1(2) . . . . ?
O35 W10 O34 W7 -149.1(18) . . . 2_666 ?
N7 N8 C17 N9 3(2) . . . . ?
O33 W10 O34 W7 110.6(19) . . . 2_666 ?
O33 W12 O41 W11 -28(3) 2_666 . . . ?
N15 C24 C25 C26 147(2) . . . . ?
N15 C24 C25 C30 -35(3) . . . . ?
N5 N4 C15 N6 2(2) . . . . ?
N2 N1 C4 N3 3(2) . . . . ?
N4 N5 C14 N6 -3(2) . . . . ?
O24 W8 O40 W11 22(3) . . . . ?
O24 W8 O26 W9 52.5(15) . . . . ?
O24 W8 O39 W12 -103.7(13) . . . . ?
C23 N13 N14 Cu2 174.9(14) . . . . ?
C23 N13 N14 C22 1(2) . . . . ?
C23 N15 C24 C25 116(2) . . . . ?
C23 N15 C22 N14 0(2) . . . . ?
O14 W4 O12 W5 28(3) . . . . ?
O14 W6 O7 W1 58.5(15) 2_667 . . . ?
O14 W6 O7 W13 54.6(16) 2_667 . . . ?
O14 W6 O8 Cu1 98.6(13) 2_667 . . . ?
O14 W6 O9 W5 26(3) 2_667 . . . ?
O22 W3 O13 W4 -156.2(14) . . . . ?
O22 W3 O10 W5 153.6(15) . . . . ?
O22 W3 O18 W1 -149.6(16) . . . . ?
O22 W3 O18 W13 -162.2(16) . . . . ?
O22 W3 O21 W2 154.0(15) . . . . ?
N10 N11 C2 N12 -3(3) . . . . ?
O13 W4 O14 W6 99.6(13) . . . 2_667 ?
O13 W4 O12 W5 -53.3(15) . . . . ?
O13 W3 O10 W5 51.5(16) . . . . ?
O13 W3 O18 W1 31(3) . . . . ?
O13 W3 O18 W13 19(3) . . . . ?
O13 W3 O21 W2 -103.9(16) . . . . ?
C7 C8 C9 C12 0(4) . . . . ?
C4 N3 C5 N2 2(2) . . . . ?
C4 N3 C6 C7 120(2) . . . . ?
C4 N1 N2 Cu3 -169.4(13) . . . . ?
C4 N1 N2 C5 -2(2) . . . . ?
O7 W1 O18 W3 -106.6(16) . . . . ?
O7 W1 O4 W2 27(4) . . . . ?
O7 W6 O8 Cu1 11.7(14) . . . . ?
O7 W6 O9 W5 103.1(18) . . . . ?
C19 C21 C20 C19 3(3) 2_576 . . . ?
O5 W4 O14 W6 -56.3(13) 2_667 . . 2_667 ?
O5 W4 O12 W5 103.3(15) 2_667 . . . ?
O5 W1 O18 W3 -45(3) . . . . ?
O5 W1 O4 W2 100.0(15) . . . . ?
O3 W6 O7 W1 -15(3) 2_667 . . . ?
O3 W6 O7 W13 -19(3) 2_667 . . . ?
O3 W6 O8 Cu1 -171.0(12) 2_667 . . . ?
O3 W6 O9 W5 -55.8(19) 2_667 . . . ?
O3 W2 O2 W5 -56(2) . . . 2_667 ?
O10 W3 O13 W4 -53.8(15) . . . . ?
O10 W3 O18 W1 107.9(16) . . . . ?
O10 W3 O18 W13 95.3(17) . . . . ?
O10 W3 O21 W2 -27(3) . . . . ?
O10 W5 O12 W4 51.5(15) . . . . ?
O10 W5 O9 W6 -101.3(18) . . . . ?
C14 N6 C15 N4 -3(2) . . . . ?
C14 N6 C13 C12 -130(2) . . . . ?
C14 N5 N4 Cu2 -175.3(13) . . . 1_545 ?
C14 N5 N4 C15 0(2) . . . . ?
O18 W3 O13 W4 23(3) . . . . ?
O18 W3 O10 W5 -105.4(16) . . . . ?
O18 W3 O21 W2 52.8(16) . . . . ?
O18 W1 O4 W2 -53.5(16) . . . . ?
O12 W4 O14 W6 19(3) . . . 2_667 ?
O12 W5 O9 W6 -27(3) . . . . ?
C12 C11 C10 C7 -5(4) . . . . ?
O37 W9 O29 W12 -53.4(12) . . . 2_666 ?
O37 W9 O25 W7 -22(3) . . . . ?
O37 W10 O34 W7 36(3) . . . 2_666 ?
O40 W8 O26 W9 -104.7(15) . . . . ?
O40 W8 O39 W12 53.8(12) . . . . ?
O2 W5 O12 W4 -103.2(16) 2_667 . . . ?
O2 W5 O9 W6 53.6(19) 2_667 . . . ?
C16 N9 C18 C19 -127(2) . . . . ?
C16 N9 C17 N8 -3(2) . . . . ?
O36 W10 O34 W7 -47(2) . . . 2_666 ?
O21 W3 O13 W4 102.7(15) . . . . ?
O21 W3 O10 W5 -26(3) . . . . ?
O21 W3 O18 W1 -48.3(16) . . . . ?
O21 W3 O18 W13 -61.0(17) . . . . ?
O21 W2 O2 W5 22(4) . . . 2_667 ?
C18 N9 C16 N7 -177.8(17) . . . . ?
C18 N9 C17 N8 177.0(17) . . . . ?
C18 C19 C20 C21 176.8(19) . . . . ?
O15 W4 O14 W6 -157.1(12) . . . 2_667 ?
O15 W4 O12 W5 -156.3(14) . . . . ?
O26 W9 O29 W12 23(2) . . . 2_666 ?
O26 W9 O37 W10 -103.5(13) . . . . ?
O26 W9 O25 W7 54.0(14) . . . . ?
O26 W8 O40 W11 102.5(14) . . . . ?
O26 W8 O39 W12 -28(3) . . . . ?
O39 W8 O40 W11 -55.2(14) . . . . ?
O39 W8 O26 W9 -23(3) . . . . ?
O39 W12 O41 W11 57.5(14) . . . . ?
O43 W12 O41 W11 157.7(14) . . . . ?
C24 N15 C23 N13 178.5(19) . . . . ?
C24 N15 C22 N14 -178.3(18) . . . . ?
C24 C25 C26 C27 178(2) . . . . ?
C24 C25 C30 C29 -176(2) . . . . ?
O1 W2 O2 W5 -157.2(19) . . . 2_667 ?
O4 W1 O18 W3 49.9(17) . . . . ?
O4 W2 O2 W5 103(2) . . . 2_667 ?
C21 C19 C18 N9 80(2) 2_576 . . . ?
C21 C19 C20 C21 -3(3) 2_576 . . . ?
C15 N6 C14 N5 4(2) . . . . ?
C15 N6 C13 C12 51(3) . . . . ?
C5 N3 C4 N1 -4(2) . . . . ?
C5 N3 C6 C7 -64(3) . . . . ?
C25 C26 C27 C28 -1(4) . . . . ?
C25 C30 C29 C28 -3(4) . . . . ?
C8 C7 C6 N3 -57(3) . . . . ?
C8 C7 C10 C11 -4(3) . . . . ?
O28 W9 O29 W12 -155.8(13) . . . 2_666 ?
O28 W9 O37 W10 154.9(12) . . . . ?
O28 W9 O25 W7 155.9(13) . . . . ?
O8 W6 O7 W1 157.6(15) . . . . ?
O8 W6 O7 W13 153.7(16) . . . . ?
O8 W6 O9 W5 -159.2(18) . . . . ?
O6 W1 O18 W3 157.6(15) . . . . ?
O6 W1 O4 W2 -157.6(14) . . . . ?
C26 C25 C30 C29 2(4) . . . . ?
C20 C19 C18 N9 -100(2) . . . . ?
C6 N3 C4 N1 173.2(17) . . . . ?
C6 N3 C5 N2 -174.4(18) . . . . ?
C6 C7 C8 C9 -174(2) . . . . ?
C6 C7 C10 C11 176(2) . . . . ?
O25 W9 O29 W12 103.9(12) . . . 2_666 ?
O25 W9 O37 W10 -28(2) . . . . ?
C17 N8 N7 Cu3 177.7(13) . . . . ?
C17 N8 N7 C16 -1(2) . . . . ?
C17 N9 C16 N7 2(2) . . . . ?
C17 N9 C18 C19 53(3) . . . . ?
C11 C12 C13 N6 -133(2) . . . . ?
C11 C12 C9 C8 -8(4) . . . . ?
C10 C7 C8 C9 6(3) . . . . ?
C10 C7 C6 N3 123(2) . . . . ?
C13 N6 C14 N5 -175.8(18) . . . . ?
C13 N6 C15 N4 176.0(17) . . . . ?
C13 C12 C11 C10 -174(2) . . . . ?
C13 C12 C9 C8 176(2) . . . . ?
N11 N10 C1 N12 -1(3) . . . . ?
C3 N12 C2 N11 173(2) . . . . ?
C3 N12 C1 N10 -171(2) . . . . ?
C3 C28 C27 C26 -173(2) 1_565 . . . ?
C3 C28 C29 C30 174(2) 1_565 . . . ?
C27 C28 C29 C30 1(4) . . . . ?
C30 C25 C26 C27 0(3) . . . . ?
O9 W6 O7 W1 -101.6(16) . . . . ?
O9 W6 O7 W13 -105.5(17) . . . . ?
O9 W6 O8 Cu1 -79.4(14) . . . . ?
O9 W5 O12 W4 -23(3) . . . . ?
C2 N12 C3 C28 59(3) . . . 1_545 ?
C2 N12 C1 N10 -1(3) . . . . ?
C9 C12 C11 C10 10(4) . . . . ?
C9 C12 C13 N6 43(3) . . . . ?
C1 N10 N11 C2 2(3) . . . . ?
C1 N12 C3 C28 -132(3) . . . 1_545 ?
C1 N12 C2 N11 2(3) . . . . ?
C29 C28 C27 C26 0(4) . . . . ?
C22 N15 C23 N13 0(2) . . . . ?
C22 N15 C24 C25 -66(3) . . . . ?
O11 W5 O12 W4 154.7(16) . . . . ?
O11 W5 O9 W6 155.4(18) . . . . ?
O30 W12 O41 W11 -35.5(15) . . . . ?
O30 P2 O32 W8 50.9(19) . . . 2_666 ?
O30 P2 O32 W8 -129.1(19) 2_666 . . 2_666 ?
O30 P2 O32 W12 1.3(16) 2_666 . . 2_666 ?
O30 P2 O32 W12 -178.7(16) . . . 2_666 ?
O30 P2 O32 O30 180.002(5) . . . 2_666 ?
O30 P2 O32 O27 -127.5(17) 2_666 . . 2_666 ?
O30 P2 O32 O27 52.5(17) . . . 2_666 ?
O30 P2 O27 W9 0.2(16) 2_666 . . . ?
O30 P2 O27 W9 -179.8(16) . . . . ?
O30 P2 O27 W8 -52.1(19) . . . . ?
O30 P2 O27 W8 127.9(19) 2_666 . . . ?
O30 P2 O27 O30 180.000(10) . . . 2_666 ?
O30 P2 O27 O32 129.5(16) 2_666 . . 2_666 ?
O30 P2 O27 O32 -50.5(16) . . . 2_666 ?
O30 P2 O31 W10 176.3(14) . . . . ?
O30 P2 O31 W10 -3.7(14) 2_666 . . . ?
O30 P2 O31 W11 -122.7(17) 2_666 . . . ?
O30 P2 O31 W11 57.3(17) . . . . ?
O30 P2 O31 W7 121.9(17) 2_666 . . 2_666 ?
O30 P2 O31 W7 -58.1(17) . . . 2_666 ?
O30 P2 O31 O30 179.999(5) . . . 2_666 ?
O32 W8 O40 W11 5.9(12) 2_666 . . . ?
O32 W8 O26 W9 -38.4(16) 2_666 . . . ?
O32 W8 O39 W12 -10.7(11) 2_666 . . . ?
O32 W12 O41 W11 -7.0(13) 2_666 . . . ?
O32 P2 O30 W12 1.2(14) 2_666 . . . ?
O32 P2 O30 W12 -178.8(14) . . . . ?
O32 P2 O30 O32 179.999(7) . . . 2_666 ?
O32 P2 O30 O27 -55.7(17) . . . 2_666 ?
O32 P2 O30 O27 124.3(17) 2_666 . . 2_666 ?
O32 P2 O30 O31 63.5(16) . . . 2_666 ?
O32 P2 O30 O31 -116.5(16) 2_666 . . 2_666 ?
O32 P2 O27 W9 -129(2) 2_666 . . . ?
O32 P2 O27 W9 51(2) . . . . ?
O32 P2 O27 W8 -1.6(14) 2_666 . . . ?
O32 P2 O27 W8 178.4(14) . . . . ?
O32 P2 O27 O30 50.5(16) . . . 2_666 ?
O32 P2 O27 O30 -129.5(16) 2_666 . . 2_666 ?
O32 P2 O27 O32 180.002(8) . . . 2_666 ?
O32 P2 O31 W10 121.1(17) 2_666 . . . ?
O32 P2 O31 W10 -58.9(17) . . . . ?
O32 P2 O31 W11 -177.9(13) . . . . ?
O32 P2 O31 W11 2.1(13) 2_666 . . . ?
O32 P2 O31 W7 66.6(16) . . . 2_666 ?
O32 P2 O31 W7 -113.4(16) 2_666 . . 2_666 ?
O32 P2 O31 O30 -55.2(15) . . . 2_666 ?
O32 P2 O31 O30 124.8(15) 2_666 . . 2_666 ?
O27 W9 O29 W12 37.3(13) . . . 2_666 ?
O27 W9 O37 W10 -39.4(13) . . . . ?
O27 W9 O25 W7 -8.8(13) . . . . ?
O27 W8 O40 W11 40.6(14) . . . . ?
O27 W8 O26 W9 -11.7(13) . . . . ?
O27 W8 O39 W12 -37.9(13) . . . . ?
O27 P2 O30 W12 -123(2) 2_666 . . . ?
O27 P2 O30 W12 57(2) . . . . ?
O27 P2 O30 O32 -124.3(17) 2_666 . . 2_666 ?
O27 P2 O30 O32 55.7(17) . . . 2_666 ?
O27 P2 O30 O27 180.001(9) . . . 2_666 ?
O27 P2 O30 O31 119.2(16) 2_666 . . 2_666 ?
O27 P2 O30 O31 -60.8(16) . . . 2_666 ?
O27 P2 O32 W8 -1.6(14) 2_666 . . 2_666 ?
O27 P2 O32 W8 178.4(14) . . . 2_666 ?
O27 P2 O32 W12 129(2) 2_666 . . 2_666 ?
O27 P2 O32 W12 -51(2) . . . 2_666 ?
O27 P2 O32 O30 127.5(17) 2_666 . . 2_666 ?
O27 P2 O32 O30 -52.5(17) . . . 2_666 ?
O27 P2 O32 O27 179.999(7) . . . 2_666 ?
O27 P2 O31 W10 -126.5(18) 2_666 . . . ?
O27 P2 O31 W10 53.5(18) . . . . ?
O27 P2 O31 W11 114.5(16) 2_666 . . . ?
O27 P2 O31 W11 -65.5(16) . . . . ?
O27 P2 O31 W7 179.0(13) . . . 2_666 ?
O27 P2 O31 W7 -1.0(13) 2_666 . . 2_666 ?
O27 P2 O31 O30 -122.9(15) 2_666 . . 2_666 ?
O27 P2 O31 O30 57.1(15) . . . 2_666 ?
O31 W10 O34 W7 14.2(17) . . . 2_666 ?
O31 P2 O30 W12 118(2) 2_666 . . . ?
O31 P2 O30 W12 -62(2) . . . . ?
O31 P2 O30 O32 -63.5(16) . . . 2_666 ?
O31 P2 O30 O32 116.5(16) 2_666 . . 2_666 ?
O31 P2 O30 O27 -119.2(16) 2_666 . . 2_666 ?
O31 P2 O30 O27 60.8(16) . . . 2_666 ?
O31 P2 O30 O31 180.002(4) . . . 2_666 ?
O31 P2 O32 W8 -69.0(15) . . . 2_666 ?
O31 P2 O32 W8 111.0(15) 2_666 . . 2_666 ?
O31 P2 O32 W12 61.3(19) . . . 2_666 ?
O31 P2 O32 W12 -118.7(19) 2_666 . . 2_666 ?
O31 P2 O32 O30 -120.0(16) 2_666 . . 2_666 ?
O31 P2 O32 O30 60.0(16) . . . 2_666 ?
O31 P2 O32 O27 112.6(14) 2_666 . . 2_666 ?
O31 P2 O32 O27 -67.4(14) . . . 2_666 ?
O31 P2 O27 W9 -59(2) . . . . ?
O31 P2 O27 W9 121(2) 2_666 . . . ?
O31 P2 O27 W8 -111.5(16) 2_666 . . . ?
O31 P2 O27 W8 68.5(16) . . . . ?
O31 P2 O27 O30 -59.4(15) . . . 2_666 ?
O31 P2 O27 O30 120.6(15) 2_666 . . 2_666 ?
O31 P2 O27 O32 70.2(13) . . . 2_666 ?
O31 P2 O27 O32 -109.8(13) 2_666 . . 2_666 ?
O17 W4 O14 W6 35.8(13) 2_667 . . 2_667 ?
O17 W4 O12 W5 9.0(13) 2_667 . . . ?
O17 W3 O13 W4 7.7(13) 2_667 . . . ?
O17 W3 O10 W5 -9.7(14) 2_667 . . . ?
O17 W3 O18 W1 44.8(16) 2_667 . . . ?
O17 W3 O18 W13 32.2(17) 2_667 . . . ?
O17 W3 O21 W2 -41.0(16) 2_667 . . . ?
O17 W5 O12 W4 -8.9(13) 2_667 . . . ?
O17 W5 O9 W6 -39.3(19) 2_667 . . . ?
O17 P1 O16 W4 0.0(15) 2_667 . . . ?
O17 P1 O16 W4 -180.0(15) . . . . ?
O17 P1 O16 W6 -57.1(18) . . . 2_667 ?
O17 P1 O16 W6 122.9(18) 2_667 . . 2_667 ?
O17 P1 O16 O17 180.001(11) . . . 2_667 ?
O17 P1 O16 O19 58.1(16) . . . 2_667 ?
O17 P1 O16 O19 -121.9(16) 2_667 . . 2_667 ?
O17 P1 O16 O20 -59.0(16) . . . 2_667 ?
O17 P1 O16 O20 121.0(16) 2_667 . . 2_667 ?
O17 P1 O16 W13 54.8(19) . . . 2_667 ?
O17 P1 O16 W13 -125.2(19) 2_667 . . 2_667 ?
O17 P1 O19 W3 -179.9(15) . . . . ?
O17 P1 O19 W3 0.1(15) 2_667 . . . ?
O17 P1 O19 W1 126(2) 2_667 . . . ?
O17 P1 O19 W1 -54(2) . . . . ?
O17 P1 O19 W2 62.4(18) . . . . ?
O17 P1 O19 W2 -117.6(18) 2_667 . . . ?
O17 P1 O19 O17 179.999(12) . . . 2_667 ?
O17 P1 O19 O16 124.3(15) 2_667 . . 2_667 ?
O17 P1 O19 O16 -55.7(15) . . . 2_667 ?
O17 P1 O19 W13 -58.8(19) . . . . ?
O17 P1 O19 W13 121.2(19) 2_667 . . . ?
O17 P1 O20 W6 -121.6(18) 2_667 . . . ?
O17 P1 O20 W6 58.4(18) . . . . ?
O17 P1 O20 W5 -179.8(13) . . . . ?
O17 P1 O20 W5 0.2(13) 2_667 . . . ?
O17 P1 O20 W2 -61.6(16) . . . 2_667 ?
O17 P1 O20 W2 118.4(16) 2_667 . . 2_667 ?
O17 P1 O20 O17 180.000(2) . . . 2_667 ?
O17 P1 O20 O16 56.3(14) . . . 2_667 ?
O17 P1 O20 O16 -123.7(14) 2_667 . . 2_667 ?
O16 W4 O14 W6 6.1(12) . . . 2_667 ?
O16 W4 O12 W5 39.3(15) . . . . ?
O16 W6 O7 W1 -4.1(14) 2_667 . . . ?
O16 W6 O7 W13 -8.0(15) 2_667 . . . ?
O16 W6 O8 Cu1 53(3) 2_667 . . . ?
O16 W6 O9 W5 39.3(19) 2_667 . . . ?
O16 P1 O17 W4 -180.0(14) . . . 2_667 ?
O16 P1 O17 W4 0.0(14) 2_667 . . 2_667 ?
O16 P1 O17 W3 -58.0(19) . . . 2_667 ?
O16 P1 O17 W3 122.0(19) 2_667 . . 2_667 ?
O16 P1 O17 W5 -120.8(18) 2_667 . . 2_667 ?
O16 P1 O17 W5 59.2(18) . . . 2_667 ?
O16 P1 O17 O16 180.000(12) . . . 2_667 ?
O16 P1 O17 O19 121.9(17) 2_667 . . 2_667 ?
O16 P1 O17 O19 -58.1(17) . . . 2_667 ?
O16 P1 O17 O20 59.0(15) . . . 2_667 ?
O16 P1 O17 O20 -121.0(15) 2_667 . . 2_667 ?
O16 P1 O19 W3 -124(2) 2_667 . . . ?
O16 P1 O19 W3 56(2) . . . . ?
O16 P1 O19 W1 1.3(16) 2_667 . . . ?
O16 P1 O19 W1 -178.7(16) . . . . ?
O16 P1 O19 W2 118.1(17) 2_667 . . . ?
O16 P1 O19 W2 -61.9(17) . . . . ?
O16 P1 O19 O17 -124.3(15) 2_667 . . 2_667 ?
O16 P1 O19 O17 55.7(15) . . . 2_667 ?
O16 P1 O19 O16 179.998(1) . . . 2_667 ?
O16 P1 O19 W13 176.9(14) . . . . ?
O16 P1 O19 W13 -3.1(14) 2_667 . . . ?
O16 P1 O20 W6 2.1(14) 2_667 . . . ?
O16 P1 O20 W6 -177.9(14) . . . . ?
O16 P1 O20 W5 123.9(18) 2_667 . . . ?
O16 P1 O20 W5 -56.1(18) . . . . ?
O16 P1 O20 W2 62.1(17) . . . 2_667 ?
O16 P1 O20 W2 -117.9(17) 2_667 . . 2_667 ?
O16 P1 O20 O17 -56.3(14) . . . 2_667 ?
O16 P1 O20 O17 123.7(14) 2_667 . . 2_667 ?
O16 P1 O20 O16 180.002(12) . . . 2_667 ?
O19 W3 O13 W4 37.9(16) . . . . ?
O19 W3 O10 W5 -42.7(17) . . . . ?
O19 W3 O18 W1 14.5(15) . . . . ?
O19 W3 O18 W13 1.8(15) . . . . ?
O19 W3 O21 W2 -7.9(14) . . . . ?
O19 W1 O18 W3 -14.6(15) . . . . ?
O19 W1 O4 W2 6.9(14) . . . . ?
O19 W2 O2 W5 39(2) . . . 2_667 ?
O19 P1 O17 W4 -121.9(19) 2_667 . . 2_667 ?
O19 P1 O17 W4 58.1(19) . . . 2_667 ?
O19 P1 O17 W3 -179.9(15) . . . 2_667 ?
O19 P1 O17 W3 0.1(15) 2_667 . . 2_667 ?
O19 P1 O17 W5 -62.7(18) . . . 2_667 ?
O19 P1 O17 W5 117.3(18) 2_667 . . 2_667 ?
O19 P1 O17 O16 -121.9(17) 2_667 . . 2_667 ?
O19 P1 O17 O16 58.1(17) . . . 2_667 ?
O19 P1 O17 O19 180.000(13) . . . 2_667 ?
O19 P1 O17 O20 -62.9(16) . . . 2_667 ?
O19 P1 O17 O20 117.1(16) 2_667 . . 2_667 ?
O19 P1 O16 W4 -58(2) . . . . ?
O19 P1 O16 W4 122(2) 2_667 . . . ?
O19 P1 O16 W6 64.9(17) . . . 2_667 ?
O19 P1 O16 W6 -115.1(17) 2_667 . . 2_667 ?
O19 P1 O16 O17 -58.1(16) . . . 2_667 ?
O19 P1 O16 O17 121.9(16) 2_667 . . 2_667 ?
O19 P1 O16 O19 179.998(2) . . . 2_667 ?
O19 P1 O16 O20 62.9(15) . . . 2_667 ?
O19 P1 O16 O20 -117.1(15) 2_667 . . 2_667 ?
O19 P1 O16 W13 -3.3(15) 2_667 . . 2_667 ?
O19 P1 O16 W13 176.7(15) . . . 2_667 ?
O19 P1 O20 W6 120.3(19) 2_667 . . . ?
O19 P1 O20 W6 -59.7(18) . . . . ?
O19 P1 O20 W5 62.0(18) . . . . ?
O19 P1 O20 W5 -118.0(18) 2_667 . . . ?
O19 P1 O20 W2 -179.7(13) . . . 2_667 ?
O19 P1 O20 W2 0.3(13) 2_667 . . 2_667 ?
O19 P1 O20 O17 61.8(15) . . . 2_667 ?
O19 P1 O20 O17 -118.2(15) 2_667 . . 2_667 ?
O19 P1 O20 O16 -61.8(15) . . . 2_667 ?
O19 P1 O20 O16 118.2(15) 2_667 . . 2_667 ?
O20 W6 O7 W1 -37.4(16) . . . . ?
O20 W6 O7 W13 -41.3(17) . . . . ?
O20 W6 O8 Cu1 -117(3) . . . . ?
O20 W6 O9 W5 7.9(16) . . . . ?
O20 W5 O12 W4 -39.8(16) . . . . ?
O20 W5 O9 W6 -7.8(16) . . . . ?
O20 W2 O2 W5 6.0(17) 2_667 . . 2_667 ?
O20 P1 O17 W4 -59.0(18) . . . 2_667 ?
O20 P1 O17 W4 121.0(18) 2_667 . . 2_667 ?
O20 P1 O17 W3 63.0(17) . . . 2_667 ?
O20 P1 O17 W3 -117.0(17) 2_667 . . 2_667 ?
O20 P1 O17 W5 0.2(13) 2_667 . . 2_667 ?
O20 P1 O17 W5 -179.8(13) . . . 2_667 ?
O20 P1 O17 O16 121.0(16) 2_667 . . 2_667 ?
O20 P1 O17 O16 -59.0(16) . . . 2_667 ?
O20 P1 O17 O19 62.9(16) . . . 2_667 ?
O20 P1 O17 O19 -117.1(16) 2_667 . . 2_667 ?
O20 P1 O17 O20 180.002(2) . . . 2_667 ?
O20 P1 O16 W4 -121(2) 2_667 . . . ?
O20 P1 O16 W4 59(2) . . . . ?
O20 P1 O16 W6 -178.1(13) . . . 2_667 ?
O20 P1 O16 W6 2.0(13) 2_667 . . 2_667 ?
O20 P1 O16 O17 -121.0(16) 2_667 . . 2_667 ?
O20 P1 O16 O17 59.0(16) . . . 2_667 ?
O20 P1 O16 O19 -62.9(15) . . . 2_667 ?
O20 P1 O16 O19 117.1(15) 2_667 . . 2_667 ?
O20 P1 O16 O20 179.999(13) . . . 2_667 ?
O20 P1 O16 W13 113.8(18) 2_667 . . 2_667 ?
O20 P1 O16 W13 -66.2(18) . . . 2_667 ?
O20 P1 O19 W3 117.9(19) 2_667 . . . ?
O20 P1 O19 W3 -62.1(19) . . . . ?
O20 P1 O19 W1 63(2) . . . . ?
O20 P1 O19 W1 -117(2) 2_667 . . . ?
O20 P1 O19 W2 -179.7(13) . . . . ?
O20 P1 O19 W2 0.3(13) 2_667 . . . ?
O20 P1 O19 O17 -62.2(15) . . . 2_667 ?
O20 P1 O19 O17 117.8(15) 2_667 . . 2_667 ?
O20 P1 O19 O16 62.1(14) . . . 2_667 ?
O20 P1 O19 O16 -117.9(14) 2_667 . . 2_667 ?
O20 P1 O19 W13 59.0(18) . . . . ?
O20 P1 O19 W13 -121.0(18) 2_667 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.240 0.000 0.500 930.5 193.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
