# 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_11221_0m
_audit_block_doi                 10.5517/ccdc.csd.cc27sxml
_database_code_depnum_ccdc_archive 'CCDC 2079530'
_audit_update_record             
;
2021-11-30 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_audit_creation_date             2021-11-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(O40 Si W12), C52 H82 Cu N24 O40 Si W12, 8(H2 O)'
_chemical_formula_sum            'C52 H98 Cu N24 O128 Si3 W36'
_chemical_formula_weight         9873.95
_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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   14.767(3)
_cell_length_b                   16.296(3)
_cell_length_c                   18.365(3)
_cell_angle_alpha                71.143(4)
_cell_angle_beta                 87.189(4)
_cell_angle_gamma                84.839(4)
_cell_volume                     4164.5(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2069
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.361
_cell_measurement_theta_min      2.530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    24.997
_exptl_absorpt_correction_T_max  0.0289
_exptl_absorpt_correction_T_min  0.0069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1312 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.2388.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.937
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4337
_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  0.0635
_diffrn_reflns_av_unetI/netI     0.1500
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23558
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.373
_diffrn_reflns_theta_min         1.795
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9153
_reflns_number_total             17696
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         3.424
_refine_diff_density_min         -2.894
_refine_diff_density_rms         0.539
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1246
_refine_ls_number_reflns         17696
_refine_ls_number_restraints     519
_refine_ls_R_factor_all          0.1609
_refine_ls_R_factor_gt           0.0798
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1060P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1859
_refine_ls_wR_factor_ref         0.2351
_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) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(O63) \\sim Ueq, Uanis(O68) \\sim Ueq, Uanis(O31)
\\sim Ueq, Uanis(O65) \\sim Ueq, Uanis(O33) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O59) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O27) \\sim Ueq, Uanis(O29)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C20) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O11) \\sim Ueq, Uanis(O55) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O25) \\sim Ueq, Uanis(O25A) \\sim Ueq, Uanis(O51) \\sim Ueq, Uanis(O51A)
\\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(O67) \\sim Ueq,
Uanis(O67A) \\sim Ueq, Uanis(O13A) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O3)
\\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(O19A) \\sim Ueq, Uanis(O19) \\sim Ueq,
Uanis(O11A) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O43) \\sim Ueq, Uanis(O43A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O55A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O49) \\sim Ueq, Uanis(O49A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O45) \\sim Ueq, Uanis(O45A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17,
 C18, C19, C20, C21, C22, C23, C24, C25, C26, N1, N2, N3, N4, N5, N6, N7, N8,
 N9, N10, N11, N12, Cu1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O3(0.5) O3A(0.5) O5(0.5) O5A(0.5) O11(0.5) O11A(0.5) O13(0.5)
 O13A(0.5) O15(0.5) O19(0.5) O19A(0.5) O25(0.5) O25A(0.5) O27(0.5) O29(0.5)
 O43(0.5) O43A(0.5) O45(0.5) O45A(0.5) O49(0.5) O49A(0.5) O51(0.5) O51A(0.5)
 O55(0.5) O55A(0.5) O59(0.5) O67(0.5) O67A(0.5) O2(0.5) H2B(0.5) H2C(0.5)
 O33(0.5) H33A(0.5) H33B(0.5) O65(0.5) H65A(0.5) H65B(0.5) O68(0.5) H68A(0.5)
 H68B(0.5)
5.a Riding coordinates:
 O2(H2B,H2C), O31(H31A,H31B), O33(H33A,H33B), O63(H63A,H63B), O65(H65A,H65B),
 O68(H68A,H68B)
5.b Ternary CH refined with riding coordinates:
 N3(H3)
5.c Secondary CH2 refined with riding coordinates:
 N5(H5A,H5B), N9(H9A,H9B), C3(H3A,H3B), C4(H4A,H4B), C5(H5C,H5D), C7(H7A,H7B),
 C11(H11A,H11B), C13(H13A,H13B), C17(H17A,H17B), C19(H19A,H19B), C21(H21A,H21B),
  C22(H22A,H22B), C23(H23A,H23B), C26(H26A,H26B)
5.d Aromatic/amide H refined with riding coordinates:
 N2(H2), N11(H11), C1(H1), C2(H2A), C6(H6), C9(H9), C10(H10), C12(H12),
 C15(H15), C18(H18), C20(H20), C25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.12946(9) 0.26077(10) 0.20182(9) 0.0445(4) Uani 1 1 d . . . . .
W4 W 0.22346(10) 0.07335(10) 0.03600(8) 0.0447(4) Uani 1 1 d . . . . .
W5 W 0.30631(9) 0.40396(9) 0.09950(8) 0.0417(3) Uani 1 1 d . . . . .
W6 W 0.18177(10) 0.28953(11) -0.00393(8) 0.0460(4) Uani 1 1 d . . . . .
W8 W 0.50575(9) 0.31825(9) 0.05023(7) 0.0370(3) Uani 1 1 d . . . . .
W9 W 0.38159(9) 0.20788(10) -0.05656(8) 0.0419(3) Uani 1 1 d . . . . .
W10 W 0.49722(9) 0.05570(9) 0.27948(8) 0.0399(3) Uani 1 1 d . . . . .
W11 W 0.16519(9) 0.04420(10) 0.24059(8) 0.0436(4) Uani 1 1 d . . . . .
W12 W 0.45308(9) 0.29308(10) 0.23660(8) 0.0394(3) Uani 1 1 d . . . . .
W14 W 0.27673(9) 0.14670(10) 0.33696(8) 0.0423(4) Uani 1 1 d . . . . .
W16 W 0.54388(9) 0.08006(10) 0.09275(8) 0.0409(3) Uani 1 1 d . . . . .
W18 W 0.38566(9) -0.05135(10) 0.18763(9) 0.0427(3) Uani 1 1 d . . . . .
Si1 Si 0.3372(5) 0.1765(5) 0.1415(4) 0.0253(17) Uani 1 1 d . . . . .
O1 O 0.2748(14) -0.0243(14) 0.2382(11) 0.036(5) Uani 1 1 d . . . . .
O4 O 0.3030(14) 0.1173(14) -0.0511(13) 0.041(5) Uani 1 1 d . . . . .
O6 O 0.2035(14) 0.055(2) 0.3342(13) 0.059(8) Uani 1 1 d . . . . .
O8 O 0.1727(15) 0.2292(14) 0.3050(12) 0.040(5) Uani 1 1 d . . . . .
O10 O 0.5816(14) 0.0526(15) 0.1996(12) 0.040(5) Uani 1 1 d . . . . .
O12 O 0.5098(15) 0.3275(14) 0.2988(12) 0.040(5) Uani 1 1 d . . . . .
O14 O 0.2512(14) 0.3680(14) 0.0241(12) 0.041(6) Uani 1 1 d . . . . .
O16 O 0.4396(16) 0.2887(15) -0.0215(11) 0.044(6) Uani 1 1 d . . . . .
O17 O 0.6458(17) 0.0588(18) 0.0514(15) 0.057(7) Uani 1 1 d . . . . .
O18 O 0.5378(14) 0.3250(16) 0.1467(13) 0.044(6) Uani 1 1 d . . . . .
O20 O 0.2166(15) 0.3475(14) 0.1679(12) 0.042(5) Uani 1 1 d . . . . .
O21 O 0.0305(15) 0.3223(18) 0.2055(14) 0.057(7) Uani 1 1 d . . . . .
O22 O 0.1645(15) 0.0095(17) 0.0029(15) 0.057(7) Uani 1 1 d . . . . .
O23 O 0.3831(15) 0.2677(15) 0.1358(12) 0.041(6) Uani 1 1 d . . . . .
O24 O 0.3797(14) 0.3954(12) 0.1886(11) 0.033(5) Uani 1 1 d . . . . .
O26 O 0.1492(15) 0.1826(16) -0.0088(13) 0.048(6) Uani 1 1 d . . . . .
O28 O 0.1264(13) 0.2682(13) 0.0947(13) 0.038(5) Uani 1 1 d . . . . .
O30 O 0.4550(15) -0.0513(15) 0.2708(11) 0.044(6) Uani 1 1 d . . . . .
O32 O 0.3525(12) 0.2400(13) 0.2965(13) 0.040(6) Uani 1 1 d . . . . .
O34 O 0.3837(12) 0.0727(13) 0.3274(11) 0.034(5) Uani 1 1 d . . . . .
O36 O 0.5539(15) 0.2028(13) 0.0824(11) 0.038(5) Uani 1 1 d . . . . .
O37 O 0.4139(13) 0.0952(13) 0.1660(12) 0.037(5) Uani 1 1 d . . . . .
O38 O 0.5946(17) 0.3660(18) -0.0054(14) 0.058(7) Uani 1 1 d . . . . .
O39 O 0.1043(16) 0.362(2) -0.0608(14) 0.065(8) Uani 1 1 d . . . . .
O40 O 0.2742(17) 0.2866(16) -0.0796(13) 0.052(7) Uani 1 1 d . . . . .
O41 O 0.4284(19) 0.2273(19) -0.1465(15) 0.063(8) Uani 1 1 d . . . . .
O42 O 0.0896(18) -0.0323(19) 0.2753(16) 0.066(8) Uani 1 1 d . . . . .
O44 O 0.2962(13) 0.1874(14) 0.0587(11) 0.042(6) Uani 1 1 d . . . . .
O46 O 0.2740(16) 0.1301(18) 0.4346(13) 0.055(7) Uani 1 1 d . . . . .
O47 O 0.2570(13) 0.1604(14) 0.2079(12) 0.037(5) Uani 1 1 d . . . . .
O48 O 0.4150(16) 0.4142(14) 0.0400(12) 0.049(6) Uani 1 1 d . . . . .
O50 O 0.3164(15) -0.0069(16) 0.0971(11) 0.049(6) Uani 1 1 d . . . . .
O52 O 0.4923(16) -0.0294(15) 0.1246(12) 0.043(6) Uani 1 1 d . . . . .
O54 O 0.0836(13) 0.1472(18) 0.2272(15) 0.055(7) Uani 1 1 d . . . . .
O56 O 0.5057(14) 0.1751(14) 0.2577(13) 0.040(5) Uani 1 1 d . . . . .
O60 O 0.4663(15) 0.1216(14) 0.0066(12) 0.041(5) Uani 1 1 d . . . . .
O61 O 0.3824(16) -0.1607(15) 0.2067(14) 0.050(6) Uani 1 1 d . . . . .
O62 O 0.2647(15) 0.5113(17) 0.0727(12) 0.051(6) Uani 1 1 d . . . . .
O64 O 0.5648(17) 0.0166(17) 0.3585(15) 0.057(7) Uani 1 1 d . . . . .
O66 O 0.1639(16) 0.0639(16) 0.1332(14) 0.050(6) Uani 1 1 d . . . . .
W2 W 0.76726(8) 0.47758(10) 0.48701(9) 0.0453(4) Uani 1 1 d . . . . .
W3 W 0.89067(9) 0.33972(10) 0.64573(8) 0.0455(4) Uani 1 1 d . . . . .
W7 W 0.92699(10) 0.41167(11) 0.36357(9) 0.0487(4) Uani 1 1 d . . . . .
W13 W 1.12321(9) 0.36501(11) 0.66112(8) 0.0467(4) Uani 1 1 d . . . . .
W15 W 1.05390(9) 0.27762(10) 0.52187(10) 0.0492(4) Uani 1 1 d . . . . .
W17 W 0.83965(9) 0.56253(12) 0.62655(9) 0.0506(4) Uani 1 1 d . . . . .
Cu1 Cu 0.500000 0.500000 0.500000 0.0374(13) Uani 1 2 d S . P . .
Si2 Si 1.000000 0.500000 0.500000 0.029(3) Uani 1 2 d S . P . .
O3 O 0.743(4) 0.541(4) 0.563(3) 0.053(14) Uani 0.5 1 d . U P A 1
O3A O 0.780(4) 0.542(4) 0.543(3) 0.055(14) Uani 0.5 1 d . U P A 2
O5 O 1.127(3) 0.270(3) 0.613(3) 0.036(10) Uani 0.5 1 d . U P A 1
O5A O 1.119(3) 0.316(3) 0.589(3) 0.039(11) Uani 0.5 1 d . U P A 2
O7 O 0.840(2) 0.265(2) 0.7157(17) 0.084(10) Uani 1 1 d . . . . .
O9 O 1.0778(16) 0.1681(18) 0.5388(18) 0.067(8) Uani 1 1 d . . . . .
O11 O 1.038(3) 0.444(3) 0.343(3) 0.041(10) Uani 0.5 1 d . U P A 1
O11A O 1.053(3) 0.413(3) 0.321(2) 0.034(10) Uani 0.5 1 d . U P A 2
O13 O 0.778(3) 0.375(3) 0.582(3) 0.042(11) Uani 0.5 1 d . U P A 1
O13A O 0.819(3) 0.384(3) 0.561(2) 0.034(10) Uani 0.5 1 d . U P A 2
O15 O 1.014(3) 0.404(3) 0.561(2) 0.038(10) Uani 0.5 1 d . U P A .
O19 O 0.801(4) 0.412(3) 0.412(3) 0.047(13) Uani 0.5 1 d . U P A 1
O19A O 0.835(3) 0.421(3) 0.430(3) 0.042(12) Uani 0.5 1 d . U P A 2
O25 O 1.007(5) 0.318(5) 0.710(4) 0.070(19) Uani 0.5 1 d . U P A 1
O25A O 1.005(3) 0.348(3) 0.682(3) 0.038(12) Uani 0.5 1 d . U P A 2
O27 O 0.917(2) 0.504(2) 0.439(2) 0.024(8) Uani 0.5 1 d . U P A .
O29 O 1.097(3) 0.522(3) 0.455(2) 0.029(9) Uani 0.5 1 d . U P A .
O35 O 0.6548(13) 0.4613(18) 0.4870(15) 0.055(7) Uani 1 1 d . . . . .
O43 O 0.913(3) 0.526(3) 0.324(2) 0.027(9) Uani 0.5 1 d . U P A 1
O43A O 0.886(4) 0.532(4) 0.299(4) 0.064(18) Uani 0.5 1 d . U P A 2
O45 O 0.852(3) 0.687(3) 0.566(3) 0.046(12) Uani 0.5 1 d . U P A 1
O45A O 0.865(3) 0.653(3) 0.546(2) 0.034(10) Uani 0.5 1 d . U P A 2
O49 O 0.834(3) 0.438(3) 0.686(2) 0.036(10) Uani 0.5 1 d . U P A 1
O49A O 0.874(3) 0.449(3) 0.663(3) 0.041(11) Uani 0.5 1 d . U P A 2
O51 O 1.233(3) 0.413(3) 0.610(2) 0.034(10) Uani 0.5 1 d . U P A 1
O51A O 1.199(3) 0.427(3) 0.576(2) 0.030(9) Uani 0.5 1 d . U P A 2
O53 O 0.761(2) 0.590(2) 0.6912(19) 0.093(11) Uani 1 1 d . . . . .
O55 O 0.960(3) 0.322(3) 0.450(2) 0.032(9) Uani 0.5 1 d . U P A 1
O55A O 0.969(3) 0.291(4) 0.433(3) 0.049(13) Uani 0.5 1 d . U P A 2
O57 O 1.1805(18) 0.299(3) 0.7357(18) 0.106(14) Uani 1 1 d . . . . .
O58 O 0.8891(19) 0.367(2) 0.3029(16) 0.067(8) Uani 1 1 d . . . . .
O59 O 0.971(3) 0.574(3) 0.549(2) 0.042(11) Uani 0.5 1 d . U P A .
O67 O 0.949(3) 0.253(4) 0.599(3) 0.046(13) Uani 0.5 1 d . U P A 1
O67A O 0.951(3) 0.292(3) 0.578(3) 0.032(10) Uani 0.5 1 d . U P A 2
N1 N 0.4849(16) 0.5282(17) 0.3875(14) 0.034(5) Uani 1 1 d . . . . .
N2 N 0.745(2) 0.487(2) 0.1266(17) 0.064(9) Uani 1 1 d . . . . .
H2 H 0.789330 0.475929 0.098220 0.077 Uiso 1 1 calc R U . . .
N3 N 0.269(2) 0.663(3) 0.1210(17) 0.066(8) Uani 1 1 d . . . . .
H3 H 0.293518 0.634678 0.083641 0.080 Uiso 1 1 calc R U . . .
N4 N 0.4524(17) 0.2514(16) 0.5054(14) 0.035(5) Uani 1 1 d . . . . .
N5 N 0.124(3) 0.787(3) 0.038(3) 0.119(16) Uani 1 1 d . . . . .
H5A H 0.107730 0.807181 0.076681 0.143 Uiso 1 1 calc R U . . .
H5B H 0.089531 0.814107 -0.002016 0.143 Uiso 1 1 calc R U . . .
N6 N 0.4250(17) 0.3325(18) 0.5826(15) 0.039(5) Uani 1 1 d . . . . .
N7 N 0.457(2) 0.579(2) 0.2641(16) 0.054(8) Uani 1 1 d . . . . .
N8 N 0.4750(17) 0.3758(18) 0.5147(15) 0.038(5) Uani 1 1 d . . . . .
N9 N 0.827(3) 0.177(4) 0.468(3) 0.132(17) Uani 1 1 d . . . . .
H9A H 0.843138 0.122727 0.469094 0.158 Uiso 1 1 calc R U . . .
H9B H 0.875862 0.206990 0.458222 0.158 Uiso 1 1 calc R U . . .
N10 N 0.5608(17) 0.5051(17) 0.3454(14) 0.035(5) Uani 1 1 d . . . . .
N11 N 0.248(2) 0.090(2) 0.7353(17) 0.051(7) Uani 1 1 d . . . . .
H11 H 0.210813 0.059581 0.768274 0.061 Uiso 1 1 calc R U . . .
N12 N 0.6317(19) 0.170(2) 0.4978(17) 0.048(6) Uani 1 1 d . . . . .
C1 C 0.243(2) 0.098(3) 0.662(2) 0.054(9) Uani 1 1 d . . . . .
H1 H 0.203689 0.064224 0.648395 0.064 Uiso 1 1 calc R U . . .
C2 C 0.700(3) 0.530(3) 0.232(2) 0.075(13) Uani 1 1 d . . . . .
H2A H 0.713335 0.542542 0.275787 0.091 Uiso 1 1 calc R U . . .
C3 C 0.167(3) 0.642(4) 0.135(3) 0.104(17) Uani 1 1 d . . . . .
H3A H 0.161996 0.579889 0.148196 0.125 Uiso 1 1 calc R U . . .
H3B H 0.140446 0.661300 0.176277 0.125 Uiso 1 1 calc R U . . .
C4 C 0.467(2) 0.172(2) 0.479(2) 0.046(7) Uani 1 1 d . . . . .
H4A H 0.470991 0.189521 0.423564 0.055 Uiso 1 1 calc R U . . .
H4B H 0.415674 0.136228 0.496249 0.055 Uiso 1 1 calc R U . . .
C5 C 0.118(3) 0.688(3) 0.063(2) 0.084(12) Uani 1 1 d . . . . .
H5C H 0.054983 0.675850 0.069549 0.101 Uiso 1 1 calc R U . . .
H5D H 0.144214 0.666974 0.021846 0.101 Uiso 1 1 calc R U . . .
C6 C 0.293(2) 0.152(3) 0.606(2) 0.052(8) Uani 1 1 d . . . . .
H6 H 0.282799 0.161128 0.554444 0.062 Uiso 1 1 calc R U . . .
C7 C 0.321(3) 0.614(3) 0.199(2) 0.067(11) Uani 1 1 d . . . . .
H7A H 0.291792 0.631612 0.240487 0.080 Uiso 1 1 calc R U . . .
H7B H 0.318715 0.551837 0.211547 0.080 Uiso 1 1 calc R U . . .
C8 C 0.414(2) 0.256(2) 0.576(2) 0.047(7) Uani 1 1 d . . . . .
C9 C 0.767(3) 0.513(3) 0.185(2) 0.062(10) Uani 1 1 d . . . . .
H9 H 0.827368 0.518650 0.192718 0.075 Uiso 1 1 calc R U . . .
C10 C 0.488(2) 0.325(2) 0.4731(18) 0.040(7) Uani 1 1 d . . . . .
H10 H 0.519571 0.339813 0.426055 0.048 Uiso 1 1 calc R U . . .
C11 C 0.753(3) 0.221(4) 0.403(3) 0.12(2) Uani 1 1 d . . . . .
H11A H 0.735240 0.280535 0.401538 0.147 Uiso 1 1 calc R U . . .
H11B H 0.777915 0.222699 0.352723 0.147 Uiso 1 1 calc R U . . .
C12 C 0.424(2) 0.571(3) 0.3368(18) 0.053(9) Uani 1 1 d . . . . .
H12 H 0.366786 0.592329 0.348537 0.064 Uiso 1 1 calc R U . . .
C13 C 0.416(2) 0.635(3) 0.1918(19) 0.059(10) Uani 1 1 d . . . . .
H13A H 0.420343 0.695570 0.185220 0.071 Uiso 1 1 calc R U . . .
H13B H 0.445775 0.621406 0.148171 0.071 Uiso 1 1 calc R U . . .
C14 C 0.541(2) 0.538(2) 0.2724(17) 0.035(6) Uani 1 1 d . . . . .
C15 C 0.660(2) 0.478(2) 0.1072(19) 0.045(6) Uani 1 1 d . U . . .
H15 H 0.650037 0.458301 0.066144 0.054 Uiso 1 1 calc R U . . .
C16 C 0.358(2) 0.194(2) 0.6284(18) 0.039(6) Uani 1 1 d . . . . .
C17 C 0.556(2) 0.119(2) 0.514(2) 0.047(7) Uani 1 1 d . . . . .
H17A H 0.547646 0.095694 0.569876 0.056 Uiso 1 1 calc R U . . .
H17B H 0.568134 0.070868 0.494747 0.056 Uiso 1 1 calc R U . . .
C18 C 0.366(2) 0.185(2) 0.7069(19) 0.046(8) Uani 1 1 d . . . . .
H18 H 0.407504 0.215823 0.722419 0.056 Uiso 1 1 calc R U . . .
C19 C 0.668(2) 0.167(4) 0.422(2) 0.078(13) Uani 1 1 d . . . . .
H19A H 0.622024 0.192299 0.382634 0.093 Uiso 1 1 calc R U . . .
H19B H 0.684424 0.107727 0.423520 0.093 Uiso 1 1 calc R U . . .
C20 C 0.584(2) 0.500(2) 0.1562(17) 0.039(6) Uani 1 1 d . U . . .
H20 H 0.523536 0.495180 0.147656 0.046 Uiso 1 1 calc R U . . .
C21 C 0.225(3) 0.798(4) 0.017(3) 0.088(14) Uani 1 1 d . . . . .
H21A H 0.243393 0.772019 -0.023118 0.106 Uiso 1 1 calc R U . . .
H21B H 0.236041 0.858895 -0.002438 0.106 Uiso 1 1 calc R U . . .
C22 C 0.700(3) 0.133(3) 0.555(3) 0.072(10) Uani 1 1 d . . . . .
H22A H 0.716322 0.073292 0.557071 0.087 Uiso 1 1 calc R U . . .
H22B H 0.673092 0.131074 0.605159 0.087 Uiso 1 1 calc R U . . .
C23 C 0.781(4) 0.178(3) 0.544(3) 0.097(13) Uani 1 1 d . . . . .
H23A H 0.822522 0.150412 0.585468 0.116 Uiso 1 1 calc R U . . .
H23B H 0.766277 0.237917 0.542321 0.116 Uiso 1 1 calc R U . . .
C24 C 0.610(2) 0.527(2) 0.2139(17) 0.040(6) Uani 1 1 d . . . . .
C25 C 0.312(2) 0.131(2) 0.7591(19) 0.040(7) Uani 1 1 d . . . . .
H25 H 0.317834 0.121587 0.811413 0.048 Uiso 1 1 calc R U . . .
C26 C 0.278(3) 0.755(3) 0.085(2) 0.077(11) Uani 1 1 d . . . . .
H26A H 0.341315 0.762871 0.071856 0.092 Uiso 1 1 calc R U . . .
H26B H 0.260345 0.783547 0.122823 0.092 Uiso 1 1 calc R U . . .
O2 O 0.136(4) 0.000(4) 0.845(3) 0.085(18) Uani 0.5 1 d . U P . .
H2B H 0.099121 0.036336 0.854750 0.127 Uiso 0.5 1 d R U P . .
H2C H 0.163181 -0.026644 0.886310 0.127 Uiso 0.5 1 d R U P . .
O31 O 0.892(3) 0.441(3) 0.057(2) 0.118(13) Uani 1 1 d . U . . .
H31A H 0.944272 0.450418 0.071839 0.177 Uiso 1 1 d R U . . .
H31B H 0.894991 0.486168 0.015029 0.177 Uiso 1 1 d R U . . .
O33 O 0.723(5) 0.188(5) 0.211(4) 0.10(2) Uani 0.5 1 d . U P . .
H33A H 0.711502 0.152101 0.184544 0.157 Uiso 0.5 1 d R U P . .
H33B H 0.669762 0.201121 0.227694 0.157 Uiso 0.5 1 d R U P . .
O63 O 0.047(3) 0.848(3) -0.101(3) 0.156(18) Uani 1 1 d . U . . .
H63A H -0.005444 0.823828 -0.089009 0.234 Uiso 1 1 d R U . . .
H63B H 0.033056 0.893337 -0.140919 0.234 Uiso 1 1 d R U . . .
O65 O 0.896(6) 0.015(5) 0.491(5) 0.12(3) Uani 0.5 1 d . U P . .
H65A H 0.900306 -0.039398 0.489590 0.185 Uiso 0.5 1 d R U P . .
H65B H 0.945606 0.036932 0.468940 0.185 Uiso 0.5 1 d R U P . .
O68 O 0.049(4) 0.499(4) 0.116(3) 0.072(16) Uani 0.5 1 d . U P . .
H68A H 0.013479 0.543226 0.116223 0.108 Uiso 0.5 1 d R U P . .
H68B H 0.076529 0.515636 0.072223 0.108 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O8 1.92(2) . ?
W1 O20 1.93(2) . ?
W1 O21 1.71(2) . ?
W1 O28 1.94(2) . ?
W1 O47 2.36(2) . ?
W1 O54 1.93(3) . ?
W4 O4 1.92(2) . ?
W4 O22 1.68(3) . ?
W4 O26 1.96(2) . ?
W4 O44 2.39(2) . ?
W4 O50 1.93(2) . ?
W4 O66 1.92(2) . ?
W5 O14 1.91(2) . ?
W5 O20 1.87(2) . ?
W5 O23 2.31(2) . ?
W5 O24 1.97(2) . ?
W5 O48 1.89(2) . ?
W5 O62 1.72(3) . ?
W6 O14 1.92(2) . ?
W6 O26 1.88(2) . ?
W6 O28 1.89(2) . ?
W6 O39 1.69(3) . ?
W6 O40 1.91(2) . ?
W6 O44 2.323(19) . ?
W8 O16 1.88(2) . ?
W8 O18 1.90(2) . ?
W8 O23 2.36(2) . ?
W8 O36 1.86(2) . ?
W8 O38 1.70(2) . ?
W8 O48 1.93(2) . ?
W9 O4 1.93(2) . ?
W9 O16 1.92(2) . ?
W9 O40 1.92(2) . ?
W9 O41 1.70(2) . ?
W9 O44 2.354(19) . ?
W9 O60 1.91(2) . ?
W10 O10 1.89(2) . ?
W10 O30 1.96(2) . ?
W10 O34 1.895(18) . ?
W10 O37 2.348(19) . ?
W10 O56 1.87(2) . ?
W10 O64 1.71(2) . ?
W11 O1 1.89(2) . ?
W11 O6 1.90(2) . ?
W11 O42 1.70(3) . ?
W11 O47 2.33(2) . ?
W11 O54 1.93(2) . ?
W11 O66 1.89(2) . ?
W12 O12 1.71(2) . ?
W12 O18 1.98(2) . ?
W12 O23 2.33(2) . ?
W12 O24 1.88(2) . ?
W12 O32 1.902(18) . ?
W12 O56 1.93(2) . ?
W14 O6 1.93(3) . ?
W14 O8 1.93(2) . ?
W14 O32 1.901(19) . ?
W14 O34 1.936(19) . ?
W14 O46 1.72(2) . ?
W14 O47 2.34(2) . ?
W16 O10 1.96(2) . ?
W16 O17 1.71(2) . ?
W16 O36 1.97(2) . ?
W16 O37 2.33(2) . ?
W16 O52 1.91(2) . ?
W16 O60 1.90(2) . ?
W18 O1 1.929(19) . ?
W18 O30 1.88(2) . ?
W18 O37 2.36(2) . ?
W18 O50 1.90(2) . ?
W18 O52 1.90(2) . ?
W18 O61 1.71(2) . ?
Si1 O23 1.66(2) . ?
Si1 O37 1.62(2) . ?
Si1 O44 1.61(2) . ?
Si1 O47 1.633(19) . ?
W2 O3 1.99(6) . ?
W2 O3A 1.72(6) . ?
W2 O13 1.99(5) . ?
W2 O13A 1.83(4) . ?
W2 O19 2.02(5) . ?
W2 O19A 1.82(5) . ?
W2 O27 2.36(3) . ?
W2 O29 2.32(4) 2_766 ?
W2 O35 1.705(19) . ?
W2 O51 2.07(4) 2_766 ?
W2 O51A 1.71(4) 2_766 ?
W3 O7 1.66(3) . ?
W3 O13 2.01(5) . ?
W3 O13A 1.83(4) . ?
W3 O15 2.41(4) . ?
W3 O25 2.08(7) . ?
W3 O25A 1.87(5) . ?
W3 O29 2.42(4) 2_766 ?
W3 O49 2.07(4) . ?
W3 O49A 1.90(5) . ?
W3 O67 1.99(5) . ?
W3 O67A 1.83(4) . ?
W7 O11 1.75(5) . ?
W7 O11A 1.98(4) . ?
W7 O19 2.02(5) . ?
W7 O19A 1.81(5) . ?
W7 O27 2.35(4) . ?
W7 O43 1.77(4) . ?
W7 O43A 1.99(7) . ?
W7 O55 1.83(4) . ?
W7 O55A 2.03(5) . ?
W7 O58 1.65(3) . ?
W7 O59 2.33(5) 2_766 ?
W13 O5 2.01(5) . ?
W13 O5A 1.76(4) . ?
W13 O15 2.40(4) . ?
W13 O25 1.99(7) . ?
W13 O25A 1.80(5) . ?
W13 O27 2.37(4) 2_766 ?
W13 O43 1.91(4) 2_766 ?
W13 O43A 2.03(6) 2_766 ?
W13 O51 1.93(4) . ?
W13 O51A 1.92(4) . ?
W13 O57 1.66(3) . ?
W15 O5 1.99(4) . ?
W15 O5A 1.89(5) . ?
W15 O9 1.72(3) . ?
W15 O15 2.41(4) . ?
W15 O45 2.04(5) 2_766 ?
W15 O45A 1.86(4) 2_766 ?
W15 O55 1.89(4) . ?
W15 O55A 2.05(5) . ?
W15 O59 2.35(5) 2_766 ?
W15 O67 2.02(5) . ?
W15 O67A 1.84(4) . ?
W17 O3 2.02(6) . ?
W17 O3A 1.93(6) . ?
W17 O11 1.90(5) 2_766 ?
W17 O11A 2.04(4) 2_766 ?
W17 O29 2.45(4) 2_766 ?
W17 O45 2.00(5) . ?
W17 O45A 1.77(4) . ?
W17 O49 1.98(4) . ?
W17 O49A 1.79(5) . ?
W17 O53 1.75(2) . ?
W17 O59 2.33(4) . ?
Cu1 O35 2.338(19) 2_666 ?
Cu1 O35 2.337(19) . ?
Cu1 N1 1.99(2) . ?
Cu1 N1 1.99(2) 2_666 ?
Cu1 N8 2.02(3) 2_666 ?
Cu1 N8 2.02(3) . ?
Si2 O15 1.61(4) 2_766 ?
Si2 O15 1.61(4) . ?
Si2 O27 1.69(4) . ?
Si2 O27 1.69(4) 2_766 ?
Si2 O29 1.62(4) . ?
Si2 O29 1.62(4) 2_766 ?
Si2 O59 1.74(4) . ?
Si2 O59 1.74(4) 2_766 ?
N1 N10 1.42(3) . ?
N1 C12 1.31(4) . ?
N2 H2 0.8600 . ?
N2 C9 1.32(5) . ?
N2 C15 1.36(4) . ?
N3 H3 0.9800 . ?
N3 C3 1.56(5) . ?
N3 C7 1.59(5) . ?
N3 C26 1.44(6) . ?
N4 C4 1.51(4) . ?
N4 C8 1.41(4) . ?
N4 C10 1.31(4) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 C5 1.53(6) . ?
N5 C21 1.53(6) . ?
N6 N8 1.43(3) . ?
N6 C8 1.31(4) . ?
N7 C12 1.37(4) . ?
N7 C13 1.47(4) . ?
N7 C14 1.34(4) . ?
N8 C10 1.29(4) . ?
N9 H9A 0.8900 . ?
N9 H9B 0.8900 . ?
N9 C11 1.60(7) . ?
N9 C23 1.52(7) . ?
N10 C14 1.31(4) . ?
N11 H11 0.8600 . ?
N11 C1 1.31(4) . ?
N11 C25 1.36(4) . ?
N12 C17 1.41(4) . ?
N12 C19 1.48(4) . ?
N12 C22 1.44(5) . ?
C1 H1 0.9300 . ?
C1 C6 1.36(5) . ?
C2 H2A 0.9300 . ?
C2 C9 1.36(5) . ?
C2 C24 1.39(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C5 1.48(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C17 1.55(5) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C6 H6 0.9300 . ?
C6 C16 1.37(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C13 1.45(5) . ?
C8 C16 1.45(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C19 1.56(6) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C24 1.48(4) . ?
C15 H15 0.9300 . ?
C15 C20 1.50(4) . ?
C16 C18 1.41(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C25 1.36(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20 0.9300 . ?
C20 C24 1.36(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C26 1.45(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.44(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
O2 H2B 0.8269 . ?
O2 H2C 0.8434 . ?
O31 H31A 0.8672 . ?
O31 H31B 0.8808 . ?
O33 H33A 0.8939 . ?
O33 H33B 0.8731 . ?
O63 H63A 0.8874 . ?
O63 H63B 0.8731 . ?
O65 H65A 0.8894 . ?
O65 H65B 0.8706 . ?
O68 H68A 0.8502 . ?
O68 H68B 0.8500 . ?

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 W1 O20 89.9(9) . . ?
O8 W1 O28 159.2(8) . . ?
O8 W1 O47 74.3(8) . . ?
O8 W1 O54 89.0(10) . . ?
O20 W1 O28 85.4(9) . . ?
O20 W1 O47 84.7(8) . . ?
O20 W1 O54 157.4(9) . . ?
O21 W1 O8 102.8(10) . . ?
O21 W1 O20 102.2(12) . . ?
O21 W1 O28 98.0(10) . . ?
O21 W1 O47 172.6(11) . . ?
O21 W1 O54 100.0(12) . . ?
O28 W1 O47 85.1(8) . . ?
O54 W1 O28 87.7(9) . . ?
O54 W1 O47 73.3(8) . . ?
O4 W4 O26 84.7(9) . . ?
O4 W4 O44 73.9(8) . . ?
O4 W4 O50 94.3(8) . . ?
O22 W4 O4 99.5(11) . . ?
O22 W4 O26 97.7(11) . . ?
O22 W4 O44 167.8(10) . . ?
O22 W4 O50 103.4(12) . . ?
O22 W4 O66 102.3(11) . . ?
O26 W4 O44 71.8(8) . . ?
O50 W4 O26 158.8(10) . . ?
O50 W4 O44 87.5(9) . . ?
O66 W4 O4 157.9(9) . . ?
O66 W4 O26 88.5(10) . . ?
O66 W4 O44 84.0(8) . . ?
O66 W4 O50 84.7(10) . . ?
O14 W5 O23 85.8(8) . . ?
O14 W5 O24 158.7(8) . . ?
O20 W5 O14 86.3(9) . . ?
O20 W5 O23 83.7(8) . . ?
O20 W5 O24 88.5(9) . . ?
O20 W5 O48 157.0(9) . . ?
O24 W5 O23 73.1(8) . . ?
O48 W5 O14 88.8(10) . . ?
O48 W5 O23 73.6(8) . . ?
O48 W5 O24 87.9(9) . . ?
O62 W5 O14 100.0(10) . . ?
O62 W5 O20 103.0(10) . . ?
O62 W5 O23 171.4(9) . . ?
O62 W5 O24 101.3(10) . . ?
O62 W5 O48 100.0(10) . . ?
O14 W6 O44 83.0(8) . . ?
O26 W6 O14 157.6(9) . . ?
O26 W6 O28 91.1(9) . . ?
O26 W6 O40 87.6(10) . . ?
O26 W6 O44 74.7(9) . . ?
O28 W6 O14 85.5(9) . . ?
O28 W6 O40 158.3(9) . . ?
O28 W6 O44 85.4(8) . . ?
O39 W6 O14 99.7(12) . . ?
O39 W6 O26 102.6(12) . . ?
O39 W6 O28 102.1(10) . . ?
O39 W6 O40 99.3(11) . . ?
O39 W6 O44 172.2(10) . . ?
O40 W6 O14 87.5(10) . . ?
O40 W6 O44 73.4(8) . . ?
O16 W8 O18 158.4(9) . . ?
O16 W8 O23 84.9(8) . . ?
O16 W8 O48 87.2(11) . . ?
O18 W8 O23 73.8(8) . . ?
O18 W8 O48 89.6(10) . . ?
O36 W8 O16 86.7(10) . . ?
O36 W8 O18 88.0(10) . . ?
O36 W8 O23 85.7(8) . . ?
O36 W8 O48 156.8(9) . . ?
O38 W8 O16 101.6(11) . . ?
O38 W8 O18 100.0(11) . . ?
O38 W8 O23 171.8(10) . . ?
O38 W8 O36 99.7(12) . . ?
O38 W8 O48 103.4(12) . . ?
O48 W8 O23 71.5(9) . . ?
O4 W9 O44 74.4(9) . . ?
O16 W9 O4 157.2(9) . . ?
O16 W9 O40 90.2(10) . . ?
O16 W9 O44 83.0(9) . . ?
O40 W9 O4 86.3(10) . . ?
O40 W9 O44 72.5(9) . . ?
O41 W9 O4 101.6(11) . . ?
O41 W9 O16 101.2(11) . . ?
O41 W9 O40 100.1(13) . . ?
O41 W9 O44 171.6(11) . . ?
O41 W9 O60 103.1(12) . . ?
O60 W9 O4 89.0(9) . . ?
O60 W9 O16 85.4(10) . . ?
O60 W9 O40 156.8(9) . . ?
O60 W9 O44 84.4(7) . . ?
O10 W10 O30 86.6(9) . . ?
O10 W10 O34 158.4(9) . . ?
O10 W10 O37 73.5(8) . . ?
O30 W10 O37 72.9(8) . . ?
O34 W10 O30 87.8(9) . . ?
O34 W10 O37 84.9(8) . . ?
O56 W10 O10 91.4(9) . . ?
O56 W10 O30 158.0(9) . . ?
O56 W10 O34 86.1(9) . . ?
O56 W10 O37 85.6(9) . . ?
O64 W10 O10 101.3(11) . . ?
O64 W10 O30 102.0(11) . . ?
O64 W10 O34 100.3(10) . . ?
O64 W10 O37 172.8(10) . . ?
O64 W10 O56 99.8(11) . . ?
O1 W11 O6 88.1(9) . . ?
O1 W11 O47 85.0(8) . . ?
O1 W11 O54 158.8(9) . . ?
O1 W11 O66 85.2(9) . . ?
O6 W11 O47 72.8(10) . . ?
O6 W11 O54 88.8(11) . . ?
O42 W11 O1 102.1(12) . . ?
O42 W11 O6 100.3(12) . . ?
O42 W11 O47 170.1(11) . . ?
O42 W11 O54 99.1(12) . . ?
O42 W11 O66 102.5(12) . . ?
O54 W11 O47 74.1(8) . . ?
O66 W11 O6 157.0(10) . . ?
O66 W11 O47 84.8(9) . . ?
O66 W11 O54 89.5(11) . . ?
O12 W12 O18 99.3(10) . . ?
O12 W12 O23 170.2(9) . . ?
O12 W12 O24 99.8(10) . . ?
O12 W12 O32 103.7(10) . . ?
O12 W12 O56 101.7(10) . . ?
O18 W12 O23 73.2(8) . . ?
O24 W12 O18 88.5(9) . . ?
O24 W12 O23 74.0(8) . . ?
O24 W12 O32 91.5(8) . . ?
O24 W12 O56 158.4(9) . . ?
O32 W12 O18 156.6(10) . . ?
O32 W12 O23 84.3(9) . . ?
O32 W12 O56 84.5(8) . . ?
O56 W12 O18 86.9(9) . . ?
O56 W12 O23 84.5(9) . . ?
O6 W14 O34 88.3(10) . . ?
O6 W14 O47 72.2(8) . . ?
O8 W14 O6 89.1(10) . . ?
O8 W14 O34 158.2(8) . . ?
O8 W14 O47 74.7(8) . . ?
O32 W14 O6 156.5(10) . . ?
O32 W14 O8 88.4(9) . . ?
O32 W14 O34 85.4(8) . . ?
O32 W14 O47 84.6(9) . . ?
O34 W14 O47 83.9(8) . . ?
O46 W14 O6 99.8(10) . . ?
O46 W14 O8 100.9(11) . . ?
O46 W14 O32 103.7(11) . . ?
O46 W14 O34 100.9(11) . . ?
O46 W14 O47 170.6(9) . . ?
O10 W16 O36 86.8(9) . . ?
O10 W16 O37 72.7(7) . . ?
O17 W16 O10 99.6(10) . . ?
O17 W16 O36 99.4(11) . . ?
O17 W16 O37 171.5(10) . . ?
O17 W16 O52 103.2(11) . . ?
O17 W16 O60 102.3(10) . . ?
O36 W16 O37 83.8(8) . . ?
O52 W16 O10 87.1(9) . . ?
O52 W16 O36 157.2(8) . . ?
O52 W16 O37 73.4(8) . . ?
O60 W16 O10 157.9(8) . . ?
O60 W16 O36 86.6(9) . . ?
O60 W16 O37 85.6(7) . . ?
O60 W16 O52 90.9(10) . . ?
O1 W18 O37 85.2(8) . . ?
O30 W18 O1 91.2(9) . . ?
O30 W18 O37 73.9(8) . . ?
O30 W18 O50 158.8(10) . . ?
O30 W18 O52 88.2(9) . . ?
O50 W18 O1 84.2(9) . . ?
O50 W18 O37 85.1(9) . . ?
O50 W18 O52 88.3(10) . . ?
O52 W18 O1 157.3(9) . . ?
O52 W18 O37 72.8(8) . . ?
O61 W18 O1 101.1(10) . . ?
O61 W18 O30 99.8(11) . . ?
O61 W18 O37 171.3(9) . . ?
O61 W18 O50 101.4(12) . . ?
O61 W18 O52 101.3(11) . . ?
O37 Si1 O23 109.8(12) . . ?
O37 Si1 O47 108.7(12) . . ?
O44 Si1 O23 108.2(12) . . ?
O44 Si1 O37 110.9(11) . . ?
O44 Si1 O47 110.8(11) . . ?
O47 Si1 O23 108.4(11) . . ?
W11 O1 W18 152.0(12) . . ?
W4 O4 W9 121.3(11) . . ?
W11 O6 W14 122.7(13) . . ?
W1 O8 W14 120.4(10) . . ?
W10 O10 W16 121.8(11) . . ?
W5 O14 W6 151.3(12) . . ?
W8 O16 W9 153.0(13) . . ?
W8 O18 W12 121.0(11) . . ?
W5 O20 W1 152.1(12) . . ?
W5 O23 W8 91.9(8) . . ?
W5 O23 W12 92.3(8) . . ?
W12 O23 W8 91.9(8) . . ?
Si1 O23 W5 124.6(12) . . ?
Si1 O23 W8 121.8(10) . . ?
Si1 O23 W12 124.9(12) . . ?
W12 O24 W5 120.6(9) . . ?
W6 O26 W4 122.4(12) . . ?
W6 O28 W1 151.4(11) . . ?
W18 O30 W10 122.1(11) . . ?
W14 O32 W12 153.0(12) . . ?
W10 O34 W14 150.5(10) . . ?
W8 O36 W16 149.9(13) . . ?
W10 O37 W18 91.0(7) . . ?
W16 O37 W10 92.0(6) . . ?
W16 O37 W18 90.8(7) . . ?
Si1 O37 W10 123.9(12) . . ?
Si1 O37 W16 124.6(11) . . ?
Si1 O37 W18 124.6(11) . . ?
W6 O40 W9 122.4(12) . . ?
W6 O44 W4 91.2(8) . . ?
W6 O44 W9 91.7(7) . . ?
W9 O44 W4 90.2(8) . . ?
Si1 O44 W4 121.7(11) . . ?
Si1 O44 W6 126.4(12) . . ?
Si1 O44 W9 125.4(11) . . ?
W11 O47 W1 91.6(6) . . ?
W11 O47 W14 92.2(7) . . ?
W14 O47 W1 90.6(7) . . ?
Si1 O47 W1 122.7(12) . . ?
Si1 O47 W11 124.5(12) . . ?
Si1 O47 W14 125.3(11) . . ?
W5 O48 W8 123.0(12) . . ?
W18 O50 W4 151.3(14) . . ?
W18 O52 W16 123.0(11) . . ?
W11 O54 W1 121.0(10) . . ?
W10 O56 W12 152.5(12) . . ?
W16 O60 W9 151.2(12) . . ?
W11 O66 W4 152.2(14) . . ?
O3 W2 O13 82(2) . . ?
O3 W2 O19 176(2) . . ?
O3 W2 O27 106.4(19) . . ?
O3 W2 O29 72.2(19) . 2_766 ?
O3 W2 O51 97(2) . 2_766 ?
O3A W2 O13A 90(2) . . ?
O3A W2 O19A 140(3) . . ?
O3A W2 O27 88(2) . . ?
O13 W2 O19 96(2) . . ?
O13 W2 O27 106.6(17) . . ?
O13 W2 O29 71.4(17) . 2_766 ?
O13 W2 O51 175.1(19) . 2_766 ?
O13A W2 O27 86.0(16) . . ?
O19 W2 O27 70.4(18) . . ?
O19 W2 O29 104.0(19) . 2_766 ?
O19 W2 O51 84.2(19) . 2_766 ?
O19A W2 O13A 78(2) . . ?
O19A W2 O27 53.7(19) . . ?
O29 W2 O27 46.7(12) 2_766 . ?
O35 W2 O3 90.8(18) . . ?
O35 W2 O3A 109(2) . . ?
O35 W2 O13 87.7(17) . . ?
O35 W2 O13A 106.6(17) . . ?
O35 W2 O19 92.8(18) . . ?
O35 W2 O19A 111.3(19) . . ?
O35 W2 O27 158.7(12) . . ?
O35 W2 O29 154.3(13) . 2_766 ?
O35 W2 O51 97.1(15) . 2_766 ?
O35 W2 O51A 116.3(17) . 2_766 ?
O51 W2 O27 69.1(15) 2_766 . ?
O51 W2 O29 103.8(15) 2_766 2_766 ?
O51A W2 O3A 75(2) 2_766 . ?
O51A W2 O13A 137(2) 2_766 . ?
O51A W2 O19A 88(2) 2_766 . ?
O51A W2 O27 53.8(16) 2_766 . ?
O7 W3 O13 93.1(18) . . ?
O7 W3 O13A 111.6(18) . . ?
O7 W3 O15 157.0(16) . . ?
O7 W3 O25 91(2) . . ?
O7 W3 O25A 106.6(19) . . ?
O7 W3 O29 156.5(15) . 2_766 ?
O7 W3 O49 91.4(17) . . ?
O7 W3 O49A 110.0(19) . . ?
O7 W3 O67 94(2) . . ?
O7 W3 O67A 111(2) . . ?
O13 W3 O15 105.9(17) . . ?
O13 W3 O25 174(2) . . ?
O13 W3 O29 68.8(17) . 2_766 ?
O13 W3 O49 80.8(18) . . ?
O13A W3 O15 85.8(17) . . ?
O13A W3 O25A 142(2) . . ?
O13A W3 O49A 89(2) . . ?
O15 W3 O29 46.5(13) . 2_766 ?
O25 W3 O15 72(2) . . ?
O25 W3 O29 106(2) . 2_766 ?
O25A W3 O15 57.2(19) . . ?
O25A W3 O49A 79(2) . . ?
O49 W3 O15 104.3(16) . . ?
O49 W3 O25 94(2) . . ?
O49 W3 O29 71.6(15) . 2_766 ?
O49A W3 O15 84.2(18) . . ?
O67 W3 O13 98(2) . . ?
O67 W3 O15 71.2(19) . . ?
O67 W3 O25 86(2) . . ?
O67 W3 O29 103.5(18) . 2_766 ?
O67 W3 O49 175(2) . . ?
O67A W3 O13A 78.4(19) . . ?
O67A W3 O15 55.9(18) . . ?
O67A W3 O25A 87(2) . . ?
O67A W3 O49A 139(2) . . ?
O11 W7 O19 155(2) . . ?
O11 W7 O27 84.4(19) . . ?
O11 W7 O43 75(2) . . ?
O11 W7 O55 94(2) . . ?
O11 W7 O59 53.7(18) . 2_766 ?
O11A W7 O27 106.7(16) . . ?
O11A W7 O43A 96(2) . . ?
O11A W7 O55A 84.5(19) . . ?
O19 W7 O27 70.6(18) . . ?
O19 W7 O59 107.5(19) . 2_766 ?
O19A W7 O11A 158(2) . . ?
O19A W7 O27 54.1(19) . . ?
O19A W7 O43A 87(2) . . ?
O19A W7 O55A 92(2) . . ?
O43 W7 O19 90(2) . . ?
O43 W7 O27 57.1(16) . . ?
O43 W7 O55 144(2) . . ?
O43 W7 O59 89.4(19) . 2_766 ?
O43A W7 O27 71(2) . . ?
O43A W7 O55A 178(2) . . ?
O55 W7 O19 87(2) . . ?
O55 W7 O27 87.8(17) . . ?
O55 W7 O59 57.6(18) . 2_766 ?
O55A W7 O27 107.4(17) . . ?
O58 W7 O11 114.1(19) . . ?
O58 W7 O11A 93.5(16) . . ?
O58 W7 O19 89.5(19) . . ?
O58 W7 O19A 108(2) . . ?
O58 W7 O27 154.9(13) . . ?
O58 W7 O43 109.4(18) . . ?
O58 W7 O43A 93(2) . . ?
O58 W7 O55 106.7(19) . . ?
O58 W7 O55A 89.0(19) . . ?
O58 W7 O59 155.0(15) . 2_766 ?
O59 W7 O27 50.0(14) 2_766 . ?
O5 W13 O15 70.7(17) . . ?
O5 W13 O27 105.3(16) . 2_766 ?
O5 W13 O43A 175(2) . 2_766 ?
O5A W13 O15 54.5(18) . . ?
O5A W13 O25A 88(2) . . ?
O5A W13 O51A 73(2) . . ?
O25 W13 O5 85(2) . . ?
O25 W13 O15 73(2) . . ?
O25 W13 O27 107(2) . 2_766 ?
O25 W13 O43A 96(3) . 2_766 ?
O25A W13 O15 58.1(19) . . ?
O25A W13 O51A 138(2) . . ?
O27 W13 O15 46.6(14) 2_766 . ?
O43 W13 O5 157.8(19) 2_766 . ?
O43 W13 O15 87.1(17) 2_766 . ?
O43 W13 O25 90(2) 2_766 . ?
O43 W13 O27 55.5(15) 2_766 2_766 ?
O43 W13 O43A 17.1(19) 2_766 2_766 ?
O43 W13 O51 89.1(18) 2_766 . ?
O43A W13 O15 104(2) 2_766 . ?
O51 W13 O5 95.1(18) . . ?
O51 W13 O15 104.5(16) . . ?
O51 W13 O25 178(2) . . ?
O51 W13 O27 71.2(16) . 2_766 ?
O51 W13 O43A 84(2) . 2_766 ?
O51A W13 O15 81.1(16) . . ?
O57 W13 O5 91(2) . . ?
O57 W13 O5A 110(2) . . ?
O57 W13 O15 156.0(18) . . ?
O57 W13 O25 90(2) . . ?
O57 W13 O25A 107(2) . . ?
O57 W13 O27 157.3(17) . 2_766 ?
O57 W13 O43 111(2) . 2_766 ?
O57 W13 O43A 95(2) . 2_766 ?
O57 W13 O51 92.0(17) . . ?
O57 W13 O51A 114.2(16) . . ?
O5 W15 O15 70.6(17) . . ?
O5 W15 O45 101.7(18) . 2_766 ?
O5 W15 O59 107.0(18) . 2_766 ?
O5 W15 O67 84.2(19) . . ?
O5A W15 O15 53.2(18) . . ?
O5A W15 O55A 156(2) . . ?
O9 W15 O5 89.9(17) . . ?
O9 W15 O5A 110.7(18) . . ?
O9 W15 O15 153.5(14) . . ?
O9 W15 O45 94.2(17) . 2_766 ?
O9 W15 O45A 114.0(17) . 2_766 ?
O9 W15 O55 111.1(17) . . ?
O9 W15 O55A 93.4(18) . . ?
O9 W15 O59 158.2(15) . 2_766 ?
O9 W15 O67 90.2(18) . . ?
O9 W15 O67A 107.6(17) . . ?
O45 W15 O15 106.9(18) 2_766 . ?
O45 W15 O59 69.4(18) 2_766 2_766 ?
O45A W15 O5A 79(2) 2_766 . ?
O45A W15 O15 85.4(18) 2_766 . ?
O45A W15 O55A 90.2(19) 2_766 . ?
O55 W15 O5 155.5(19) . . ?
O55 W15 O15 85.4(18) . . ?
O55 W15 O45 89.5(18) . 2_766 ?
O55 W15 O59 56.6(18) . 2_766 ?
O55 W15 O67 83(2) . . ?
O55A W15 O15 104.9(19) . . ?
O59 W15 O15 48.2(15) 2_766 . ?
O67 W15 O15 70.7(18) . . ?
O67 W15 O45 173(2) . 2_766 ?
O67 W15 O59 104.8(19) . 2_766 ?
O67A W15 O5A 87.6(19) . . ?
O67A W15 O15 55.8(18) . . ?
O67A W15 O55A 87(2) . . ?
O3 W17 O11A 173(2) . 2_766 ?
O3 W17 O29 68.7(18) . 2_766 ?
O3 W17 O59 104.6(19) . . ?
O3A W17 O59 86(2) . . ?
O11 W17 O3 153(2) 2_766 . ?
O11 W17 O11A 21.8(15) 2_766 2_766 ?
O11 W17 O29 84.3(18) 2_766 2_766 ?
O11 W17 O45 88(2) 2_766 . ?
O11 W17 O49 89.2(19) 2_766 . ?
O11 W17 O59 52.5(18) 2_766 . ?
O11A W17 O59 68.5(16) 2_766 . ?
O45 W17 O3 98(2) . . ?
O45 W17 O11A 79.5(19) . 2_766 ?
O45 W17 O29 106.3(17) . 2_766 ?
O45 W17 O59 70.4(18) . . ?
O45A W17 O3A 77(2) . . ?
O45A W17 O49A 138(2) . . ?
O45A W17 O59 54.1(18) . . ?
O49 W17 O3 84(2) . . ?
O49 W17 O11A 98.4(18) . 2_766 ?
O49 W17 O29 72.3(15) . 2_766 ?
O49 W17 O45 177(2) . . ?
O49 W17 O59 107.0(17) . . ?
O49A W17 O3A 89(2) . . ?
O49A W17 O59 86.0(19) . . ?
O53 W17 O3 94(2) . . ?
O53 W17 O3A 112(2) . . ?
O53 W17 O11 112.3(19) . 2_766 ?
O53 W17 O11A 92.4(17) . 2_766 ?
O53 W17 O29 155.9(14) . 2_766 ?
O53 W17 O45 92.1(18) . . ?
O53 W17 O45A 112.5(19) . . ?
O53 W17 O49 90.0(17) . . ?
O53 W17 O49A 109.4(19) . . ?
O53 W17 O59 155.8(16) . . ?
O59 W17 O29 48.3(14) . 2_766 ?
O35 Cu1 O35 180.0 . 2_666 ?
N1 Cu1 O35 90.5(10) . . ?
N1 Cu1 O35 89.5(10) 2_666 . ?
N1 Cu1 O35 90.5(10) 2_666 2_666 ?
N1 Cu1 O35 89.5(10) . 2_666 ?
N1 Cu1 N1 180.0 2_666 . ?
N1 Cu1 N8 90.6(11) . 2_666 ?
N1 Cu1 N8 89.4(11) . . ?
N1 Cu1 N8 90.6(11) 2_666 . ?
N1 Cu1 N8 89.4(11) 2_666 2_666 ?
N8 Cu1 O35 91.3(10) 2_666 . ?
N8 Cu1 O35 88.7(10) 2_666 2_666 ?
N8 Cu1 O35 88.7(10) . . ?
N8 Cu1 O35 91.3(10) . 2_666 ?
N8 Cu1 N8 180.0 2_666 . ?
O15 Si2 O15 180(3) 2_766 . ?
O15 Si2 O27 110(2) . . ?
O15 Si2 O27 70(2) 2_766 . ?
O15 Si2 O27 70(2) . 2_766 ?
O15 Si2 O27 110(2) 2_766 2_766 ?
O15 Si2 O29 72(2) 2_766 . ?
O15 Si2 O29 72(2) . 2_766 ?
O15 Si2 O29 108(2) . . ?
O15 Si2 O29 108(2) 2_766 2_766 ?
O15 Si2 O59 109(2) 2_766 2_766 ?
O15 Si2 O59 109(2) . . ?
O15 Si2 O59 71(2) . 2_766 ?
O15 Si2 O59 71(2) 2_766 . ?
O27 Si2 O27 180(3) 2_766 . ?
O27 Si2 O59 109.6(19) 2_766 2_766 ?
O27 Si2 O59 109.6(19) . . ?
O27 Si2 O59 70.4(19) 2_766 . ?
O27 Si2 O59 70.4(19) . 2_766 ?
O29 Si2 O27 68.2(18) . 2_766 ?
O29 Si2 O27 68.2(18) 2_766 . ?
O29 Si2 O27 111.8(18) . . ?
O29 Si2 O27 111.8(18) 2_766 2_766 ?
O29 Si2 O29 180.0 . 2_766 ?
O29 Si2 O59 71(2) 2_766 . ?
O29 Si2 O59 109(2) 2_766 2_766 ?
O29 Si2 O59 109(2) . . ?
O29 Si2 O59 71(2) . 2_766 ?
O59 Si2 O59 180(3) . 2_766 ?
W2 O3 W17 124(3) . . ?
W2 O3A W17 150(3) . . ?
W15 O5 W13 124(2) . . ?
W13 O5A W15 152(3) . . ?
W7 O11 W17 149(3) . 2_766 ?
W7 O11A W17 123(2) . 2_766 ?
W2 O13 W3 123(2) . . ?
W2 O13A W3 149(3) . . ?
W3 O15 W15 94.3(15) . . ?
W13 O15 W3 94.5(14) . . ?
W13 O15 W15 94.6(15) . . ?
Si2 O15 W3 121(2) . . ?
Si2 O15 W13 123(2) . . ?
Si2 O15 W15 122(2) . . ?
W2 O19 W7 122(3) . . ?
W7 O19A W2 153(3) . . ?
W13 O25 W3 120(3) . . ?
W13 O25A W3 149(3) . . ?
W2 O27 W13 96.3(13) . 2_766 ?
W7 O27 W2 97.1(14) . . ?
W7 O27 W13 97.1(13) . 2_766 ?
Si2 O27 W2 119.7(17) . . ?
Si2 O27 W7 120.6(18) . . ?
Si2 O27 W13 120.6(19) . 2_766 ?
W2 O29 W3 96.0(14) 2_766 2_766 ?
W2 O29 W17 95.3(13) 2_766 2_766 ?
W3 O29 W17 93.3(12) 2_766 2_766 ?
Si2 O29 W2 125(2) . 2_766 ?
Si2 O29 W3 119.8(19) . 2_766 ?
Si2 O29 W17 120(2) . 2_766 ?
W2 O35 Cu1 153.0(14) . . ?
W7 O43 W13 148(2) . 2_766 ?
W7 O43A W13 123(3) . 2_766 ?
W17 O45 W15 121(3) . 2_766 ?
W17 O45A W15 152(3) . 2_766 ?
W17 O49 W3 122(2) . . ?
W17 O49A W3 148(3) . . ?
W13 O51 W2 123(2) . 2_766 ?
W2 O51A W13 151(2) 2_766 . ?
W7 O55 W15 143(3) . . ?
W7 O55A W15 119(3) . . ?
W7 O59 W15 97.7(17) 2_766 2_766 ?
W7 O59 W17 98.3(16) 2_766 . ?
W17 O59 W15 97.5(16) . 2_766 ?
Si2 O59 W7 119(2) . 2_766 ?
Si2 O59 W15 119(2) . 2_766 ?
Si2 O59 W17 121(2) . . ?
W3 O67 W15 124(3) . . ?
W3 O67A W15 150(3) . . ?
N10 N1 Cu1 116.6(18) . . ?
C12 N1 Cu1 137(2) . . ?
C12 N1 N10 106(2) . . ?
C9 N2 H2 116.6 . . ?
C9 N2 C15 127(3) . . ?
C15 N2 H2 116.6 . . ?
C3 N3 H3 106.0 . . ?
C3 N3 C7 108(3) . . ?
C7 N3 H3 106.0 . . ?
C26 N3 H3 106.0 . . ?
C26 N3 C3 112(4) . . ?
C26 N3 C7 118(3) . . ?
C8 N4 C4 128(3) . . ?
C10 N4 C4 126(3) . . ?
C10 N4 C8 105(3) . . ?
H5A N5 H5B 109.0 . . ?
C5 N5 H5A 111.1 . . ?
C5 N5 H5B 111.1 . . ?
C5 N5 C21 103(4) . . ?
C21 N5 H5A 111.1 . . ?
C21 N5 H5B 111.1 . . ?
C8 N6 N8 104(2) . . ?
C12 N7 C13 127(3) . . ?
C14 N7 C12 106(3) . . ?
C14 N7 C13 127(3) . . ?
N6 N8 Cu1 116.5(19) . . ?
C10 N8 Cu1 134(2) . . ?
C10 N8 N6 109(3) . . ?
H9A N9 H9B 108.7 . . ?
C11 N9 H9A 110.5 . . ?
C11 N9 H9B 110.5 . . ?
C23 N9 H9A 110.5 . . ?
C23 N9 H9B 110.5 . . ?
C23 N9 C11 106(4) . . ?
C14 N10 N1 107(3) . . ?
C1 N11 H11 119.8 . . ?
C1 N11 C25 120(3) . . ?
C25 N11 H11 119.8 . . ?
C17 N12 C19 106(3) . . ?
C17 N12 C22 110(3) . . ?
C22 N12 C19 110(3) . . ?
N11 C1 H1 118.5 . . ?
N11 C1 C6 123(4) . . ?
C6 C1 H1 118.5 . . ?
C9 C2 H2A 120.6 . . ?
C9 C2 C24 119(4) . . ?
C24 C2 H2A 120.6 . . ?
N3 C3 H3A 110.1 . . ?
N3 C3 H3B 110.1 . . ?
H3A C3 H3B 108.5 . . ?
C5 C3 N3 108(4) . . ?
C5 C3 H3A 110.1 . . ?
C5 C3 H3B 110.1 . . ?
N4 C4 H4A 110.0 . . ?
N4 C4 H4B 110.0 . . ?
N4 C4 C17 108(3) . . ?
H4A C4 H4B 108.4 . . ?
C17 C4 H4A 110.0 . . ?
C17 C4 H4B 110.0 . . ?
N5 C5 H5C 109.1 . . ?
N5 C5 H5D 109.1 . . ?
C3 C5 N5 112(4) . . ?
C3 C5 H5C 109.1 . . ?
C3 C5 H5D 109.1 . . ?
H5C C5 H5D 107.9 . . ?
C1 C6 H6 121.2 . . ?
C1 C6 C16 118(3) . . ?
C16 C6 H6 121.2 . . ?
N3 C7 H7A 109.4 . . ?
N3 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C13 C7 N3 111(3) . . ?
C13 C7 H7A 109.4 . . ?
C13 C7 H7B 109.4 . . ?
N4 C8 C16 126(3) . . ?
N6 C8 N4 110(3) . . ?
N6 C8 C16 123(3) . . ?
N2 C9 C2 119(4) . . ?
N2 C9 H9 120.6 . . ?
C2 C9 H9 120.6 . . ?
N4 C10 H10 124.2 . . ?
N8 C10 N4 112(3) . . ?
N8 C10 H10 124.2 . . ?
N9 C11 H11A 109.9 . . ?
N9 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C19 C11 N9 109(4) . . ?
C19 C11 H11A 109.9 . . ?
C19 C11 H11B 109.9 . . ?
N1 C12 N7 110(3) . . ?
N1 C12 H12 124.9 . . ?
N7 C12 H12 124.9 . . ?
N7 C13 H13A 110.8 . . ?
N7 C13 H13B 110.8 . . ?
C7 C13 N7 105(3) . . ?
C7 C13 H13A 110.8 . . ?
C7 C13 H13B 110.8 . . ?
H13A C13 H13B 108.8 . . ?
N7 C14 C24 131(3) . . ?
N10 C14 N7 111(3) . . ?
N10 C14 C24 119(3) . . ?
N2 C15 H15 122.1 . . ?
N2 C15 C20 116(3) . . ?
C20 C15 H15 122.1 . . ?
C6 C16 C8 125(3) . . ?
C6 C16 C18 120(3) . . ?
C18 C16 C8 115(3) . . ?
N12 C17 C4 113(3) . . ?
N12 C17 H17A 109.0 . . ?
N12 C17 H17B 109.0 . . ?
C4 C17 H17A 109.0 . . ?
C4 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C16 C18 H18 121.1 . . ?
C25 C18 C16 118(3) . . ?
C25 C18 H18 121.1 . . ?
N12 C19 C11 107(4) . . ?
N12 C19 H19A 110.4 . . ?
N12 C19 H19B 110.4 . . ?
C11 C19 H19A 110.4 . . ?
C11 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
C15 C20 H20 122.4 . . ?
C24 C20 C15 115(3) . . ?
C24 C20 H20 122.4 . . ?
N5 C21 H21A 110.1 . . ?
N5 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
C26 C21 N5 108(4) . . ?
C26 C21 H21A 110.1 . . ?
C26 C21 H21B 110.1 . . ?
N12 C22 H22A 108.5 . . ?
N12 C22 H22B 108.5 . . ?
N12 C22 C23 115(4) . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
N9 C23 H23A 109.9 . . ?
N9 C23 H23B 109.9 . . ?
C22 C23 N9 109(4) . . ?
C22 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C2 C24 C14 115(3) . . ?
C20 C24 C2 124(3) . . ?
C20 C24 C14 119(3) . . ?
N11 C25 C18 120(3) . . ?
N11 C25 H25 119.8 . . ?
C18 C25 H25 119.8 . . ?
N3 C26 C21 117(4) . . ?
N3 C26 H26A 108.1 . . ?
N3 C26 H26B 108.1 . . ?
C21 C26 H26A 108.1 . . ?
C21 C26 H26B 108.1 . . ?
H26A C26 H26B 107.3 . . ?
H2B O2 H2C 106.0 . . ?
H31A O31 H31B 91.3 . . ?
H33A O33 H33B 103.2 . . ?
H63A O63 H63B 102.3 . . ?
H65A O65 H65B 105.3 . . ?
H68A O68 H68B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 W11 O66 W4 -27(3) . . . . ?
O1 W18 O30 W10 -85.2(13) . . . . ?
O1 W18 O50 W4 35(3) . . . . ?
O1 W18 O52 W16 16(3) . . . . ?
O6 W11 O1 W18 -127(3) . . . . ?
O6 W11 O66 W4 46(5) . . . . ?
O10 W10 O34 W14 -57(4) . . . . ?
O10 W10 O56 W12 130(3) . . . . ?
O12 W12 O24 W5 172.4(11) . . . . ?
O14 W5 O20 W1 25(3) . . . . ?
O14 W5 O48 W8 -87.5(15) . . . . ?
O14 W6 O26 W4 -4(3) . . . . ?
O14 W6 O28 W1 -29(2) . . . . ?
O16 W8 O18 W12 -12(4) . . . . ?
O16 W8 O36 W16 -25(2) . . . . ?
O18 W8 O16 W9 -50(5) . . . . ?
O18 W8 O36 W16 134(2) . . . . ?
O18 W12 O24 W5 73.2(12) . . . . ?
O20 W5 O48 W8 -10(4) . . . . ?
O23 W5 O20 W1 -61(3) . . . . ?
O23 W5 O48 W8 -1.5(13) . . . . ?
O23 W8 O16 W9 -60(3) . . . . ?
O23 W8 O18 W12 -2.2(12) . . . . ?
O23 W8 O36 W16 60(2) . . . . ?
O23 W12 O24 W5 0.3(10) . . . . ?
O23 Si1 O37 W10 58.2(16) . . . . ?
O23 Si1 O37 W16 -62.8(15) . . . . ?
O23 Si1 O37 W18 177.5(11) . . . . ?
O23 Si1 O44 W4 179.5(11) . . . . ?
O23 Si1 O44 W6 -61.5(16) . . . . ?
O23 Si1 O44 W9 63.2(16) . . . . ?
O23 Si1 O47 W1 59.7(16) . . . . ?
O23 Si1 O47 W11 178.5(13) . . . . ?
O23 Si1 O47 W14 -58.5(17) . . . . ?
O24 W5 O20 W1 -134(3) . . . . ?
O24 W5 O48 W8 71.4(15) . . . . ?
O26 W6 O28 W1 128(2) . . . . ?
O28 W6 O26 W4 -84.9(14) . . . . ?
O30 W10 O10 W16 72.7(13) . . . . ?
O30 W10 O34 W14 -132(3) . . . . ?
O30 W10 O56 W12 45(4) . . . . ?
O30 W18 O50 W4 -43(4) . . . . ?
O30 W18 O52 W16 -72.6(15) . . . . ?
O32 W12 O24 W5 -83.4(12) . . . . ?
O34 W10 O10 W16 -2(3) . . . . ?
O34 W10 O56 W12 -29(3) . . . . ?
O36 W8 O16 W9 26(3) . . . . ?
O36 W8 O18 W12 -88.3(14) . . . . ?
O37 W10 O10 W16 -0.5(11) . . . . ?
O37 W10 O34 W14 -59(2) . . . . ?
O37 W10 O56 W12 56(3) . . . . ?
O37 W18 O30 W10 -0.5(11) . . . . ?
O37 W18 O50 W4 -51(3) . . . . ?
O37 W18 O52 W16 1.1(12) . . . . ?
O37 Si1 O23 W5 178.0(11) . . . . ?
O37 Si1 O23 W8 59.7(16) . . . . ?
O37 Si1 O23 W12 -59.1(16) . . . . ?
O37 Si1 O44 W4 59.0(14) . . . . ?
O37 Si1 O44 W6 178.0(12) . . . . ?
O37 Si1 O44 W9 -57.3(17) . . . . ?
O37 Si1 O47 W1 178.9(12) . . . . ?
O37 Si1 O47 W11 -62.2(16) . . . . ?
O37 Si1 O47 W14 60.8(16) . . . . ?
O38 W8 O16 W9 126(3) . . . . ?
O38 W8 O18 W12 172.2(15) . . . . ?
O38 W8 O36 W16 -126(2) . . . . ?
O39 W6 O26 W4 172.5(13) . . . . ?
O39 W6 O28 W1 -128(3) . . . . ?
O40 W6 O26 W4 73.5(14) . . . . ?
O40 W6 O28 W1 42(4) . . . . ?
O42 W11 O1 W18 133(3) . . . . ?
O42 W11 O66 W4 -129(3) . . . . ?
O44 W6 O26 W4 0.0(12) . . . . ?
O44 W6 O28 W1 54(2) . . . . ?
O44 Si1 O23 W5 56.8(14) . . . . ?
O44 Si1 O23 W8 -61.5(16) . . . . ?
O44 Si1 O23 W12 179.7(12) . . . . ?
O44 Si1 O37 W10 177.7(12) . . . . ?
O44 Si1 O37 W16 56.8(16) . . . . ?
O44 Si1 O37 W18 -62.9(16) . . . . ?
O44 Si1 O47 W1 -59.0(16) . . . . ?
O44 Si1 O47 W11 59.8(17) . . . . ?
O44 Si1 O47 W14 -177.1(12) . . . . ?
O47 W11 O1 W18 -54(3) . . . . ?
O47 W11 O66 W4 58(3) . . . . ?
O47 Si1 O23 W5 -63.4(15) . . . . ?
O47 Si1 O23 W8 178.3(12) . . . . ?
O47 Si1 O23 W12 59.5(17) . . . . ?
O47 Si1 O37 W10 -60.2(16) . . . . ?
O47 Si1 O37 W16 178.8(12) . . . . ?
O47 Si1 O37 W18 59.1(16) . . . . ?
O47 Si1 O44 W4 -61.8(14) . . . . ?
O47 Si1 O44 W6 57.2(17) . . . . ?
O47 Si1 O44 W9 -178.1(12) . . . . ?
O48 W5 O20 W1 -53(4) . . . . ?
O48 W8 O16 W9 -131(3) . . . . ?
O48 W8 O18 W12 68.7(14) . . . . ?
O48 W8 O36 W16 50(4) . . . . ?
O50 W18 O30 W10 -8(3) . . . . ?
O50 W18 O52 W16 86.5(15) . . . . ?
O52 W18 O30 W10 72.1(13) . . . . ?
O52 W18 O50 W4 -124(3) . . . . ?
O54 W11 O1 W18 -45(4) . . . . ?
O54 W11 O66 W4 132(3) . . . . ?
O56 W10 O10 W16 -85.4(14) . . . . ?
O56 W10 O34 W14 27(3) . . . . ?
O56 W12 O24 W5 -5(3) . . . . ?
O61 W18 O30 W10 173.3(13) . . . . ?
O61 W18 O50 W4 135(3) . . . . ?
O61 W18 O52 W16 -172.2(14) . . . . ?
O62 W5 O20 W1 125(3) . . . . ?
O62 W5 O48 W8 172.6(15) . . . . ?
O64 W10 O10 W16 174.3(14) . . . . ?
O64 W10 O34 W14 126(3) . . . . ?
O64 W10 O56 W12 -129(3) . . . . ?
O66 W11 O1 W18 31(3) . . . . ?
Cu1 N1 N10 C14 -172(2) . . . . ?
Cu1 N1 C12 N7 171(2) . . . . ?
Cu1 N8 C10 N4 -174(2) . . . . ?
O3 W2 O35 Cu1 29(4) . . . . ?
O3A W2 O13A W3 -20(5) . . . . ?
O3A W2 O19A W7 -39(9) . . . . ?
O3A W2 O35 Cu1 24(4) . . . . ?
O3A W17 O45A W15 -119(6) . . . 2_766 ?
O3A W17 O49A W3 15(5) . . . . ?
O5 W15 O55 W7 79(6) . . . . ?
O5A W13 O25A W3 -32(6) . . . . ?
O5A W15 O67A W3 19(6) . . . . ?
O7 W3 O13A W2 130(5) . . . . ?
O7 W3 O25A W13 145(6) . . . . ?
O7 W3 O49A W17 -129(5) . . . . ?
O7 W3 O67A W15 -132(5) . . . . ?
O9 W15 O5A W13 -121(6) . . . . ?
O9 W15 O55 W7 -133(4) . . . . ?
O9 W15 O67A W3 130(5) . . . . ?
O11 W7 O43 W13 -113(5) . . . 2_766 ?
O11 W7 O55 W15 16(5) . . . . ?
O11A W7 O19A W2 52(10) . . . . ?
O11A W17 O45A W15 41(6) 2_766 . . 2_766 ?
O11A W17 O49A W3 -139(5) 2_766 . . . ?
O13 W2 O35 Cu1 112(4) . . . . ?
O13A W2 O3A W17 20(7) . . . . ?
O13A W2 O19A W7 -115(7) . . . . ?
O13A W2 O35 Cu1 120(4) . . . . ?
O13A W3 O25A W13 -33(8) . . . . ?
O13A W3 O49A W17 -16(5) . . . . ?
O13A W3 O67A W15 120(6) . . . . ?
O15 W3 O13A W2 -66(5) . . . . ?
O15 W3 O25A W13 -16(5) . . . . ?
O15 W3 O49A W17 70(5) . . . . ?
O15 W3 O67A W15 27(5) . . . . ?
O15 W13 O5A W15 -35(5) . . . . ?
O15 W13 O25A W3 16(5) . . . . ?
O15 W15 O5A W13 35(5) . . . . ?
O15 W15 O55 W7 68(4) . . . . ?
O15 W15 O67A W3 -27(5) . . . . ?
O15 Si2 O27 W2 -118(3) 2_766 . . . ?
O15 Si2 O27 W2 62(3) . . . . ?
O15 Si2 O27 W7 122(2) 2_766 . . . ?
O15 Si2 O27 W7 -58(2) . . . . ?
O15 Si2 O27 W13 -179(2) . . . 2_766 ?
O15 Si2 O27 W13 1(2) 2_766 . . 2_766 ?
O15 Si2 O29 W2 -58(3) . . . 2_766 ?
O15 Si2 O29 W2 122(3) 2_766 . . 2_766 ?
O15 Si2 O29 W3 -1(2) 2_766 . . 2_766 ?
O15 Si2 O29 W3 179(2) . . . 2_766 ?
O15 Si2 O29 W17 65(3) . . . 2_766 ?
O15 Si2 O29 W17 -115(3) 2_766 . . 2_766 ?
O15 Si2 O59 W7 -119(3) 2_766 . . 2_766 ?
O15 Si2 O59 W7 61(3) . . . 2_766 ?
O15 Si2 O59 W15 0(2) 2_766 . . 2_766 ?
O15 Si2 O59 W15 180(2) . . . 2_766 ?
O15 Si2 O59 W17 -60(3) . . . . ?
O15 Si2 O59 W17 120(3) 2_766 . . . ?
O19 W2 O35 Cu1 -152(4) . . . . ?
O19 W7 O11 W17 79(8) . . . 2_766 ?
O19 W7 O43 W13 47(5) . . . 2_766 ?
O19 W7 O55 W15 -139(5) . . . . ?
O19A W2 O3A W17 -51(9) . . . . ?
O19A W2 O13A W3 122(5) . . . . ?
O19A W2 O35 Cu1 -156(3) . . . . ?
O25A W3 O13A W2 -52(7) . . . . ?
O25A W3 O49A W17 128(6) . . . . ?
O25A W3 O67A W15 -25(6) . . . . ?
O25A W13 O5A W15 17(6) . . . . ?
O27 W2 O3A W17 -66(7) . . . . ?
O27 W2 O13A W3 68(5) . . . . ?
O27 W2 O19A W7 -21(6) . . . . ?
O27 W2 O35 Cu1 -115(4) . . . . ?
O27 W7 O11 W17 76(6) . . . 2_766 ?
O27 W7 O19A W2 21(6) . . . . ?
O27 W7 O43 W13 -20(4) . . . 2_766 ?
O27 W7 O55 W15 -69(4) . . . . ?
O27 W13 O5A W15 -74(6) 2_766 . . . ?
O27 W13 O25A W3 52(6) 2_766 . . . ?
O27 Si2 O15 W3 121(3) 2_766 . . . ?
O27 Si2 O15 W3 -59(3) . . . . ?
O27 Si2 O15 W13 -179(2) . . . . ?
O27 Si2 O15 W13 1(2) 2_766 . . . ?
O27 Si2 O15 W15 60(3) . . . . ?
O27 Si2 O15 W15 -120(3) 2_766 . . . ?
O27 Si2 O29 W2 1(2) 2_766 . . 2_766 ?
O27 Si2 O29 W2 -179(2) . . . 2_766 ?
O27 Si2 O29 W3 -122(3) 2_766 . . 2_766 ?
O27 Si2 O29 W3 58(3) . . . 2_766 ?
O27 Si2 O29 W17 -56(3) . . . 2_766 ?
O27 Si2 O29 W17 124(3) 2_766 . . 2_766 ?
O27 Si2 O59 W7 2(2) 2_766 . . 2_766 ?
O27 Si2 O59 W7 -178(2) . . . 2_766 ?
O27 Si2 O59 W15 120(3) 2_766 . . 2_766 ?
O27 Si2 O59 W15 -60(3) . . . 2_766 ?
O27 Si2 O59 W17 60(3) . . . . ?
O27 Si2 O59 W17 -120(3) 2_766 . . . ?
O29 W2 O3A W17 -28(6) 2_766 . . . ?
O29 W2 O13A W3 29(4) 2_766 . . . ?
O29 W2 O19A W7 -58(7) 2_766 . . . ?
O29 W2 O35 Cu1 77(5) 2_766 . . . ?
O29 W3 O13A W2 -29(4) 2_766 . . . ?
O29 W3 O25A W13 -51(6) 2_766 . . . ?
O29 W3 O49A W17 30(5) 2_766 . . . ?
O29 W3 O67A W15 66(6) 2_766 . . . ?
O29 W17 O45A W15 -66(6) 2_766 . . 2_766 ?
O29 W17 O49A W3 -29(4) 2_766 . . . ?
O29 Si2 O15 W3 179(2) . . . . ?
O29 Si2 O15 W3 -1(2) 2_766 . . . ?
O29 Si2 O15 W13 -122(3) 2_766 . . . ?
O29 Si2 O15 W13 58(3) . . . . ?
O29 Si2 O15 W15 -63(3) . . . . ?
O29 Si2 O15 W15 117(3) 2_766 . . . ?
O29 Si2 O27 W2 1(2) 2_766 . . . ?
O29 Si2 O27 W2 -179(2) . . . . ?
O29 Si2 O27 W7 -119(3) 2_766 . . . ?
O29 Si2 O27 W7 61(3) . . . . ?
O29 Si2 O27 W13 -60(2) . . . 2_766 ?
O29 Si2 O27 W13 120(2) 2_766 . . 2_766 ?
O29 Si2 O59 W7 -56(3) . . . 2_766 ?
O29 Si2 O59 W7 124(3) 2_766 . . 2_766 ?
O29 Si2 O59 W15 63(3) . . . 2_766 ?
O29 Si2 O59 W15 -117(3) 2_766 . . 2_766 ?
O29 Si2 O59 W17 -177(2) . . . . ?
O29 Si2 O59 W17 3(2) 2_766 . . . ?
O35 W2 O3A W17 128(6) . . . . ?
O35 W2 O13A W3 -129(5) . . . . ?
O35 W2 O19A W7 142(6) . . . . ?
O43 W7 O11 W17 133(6) . . . 2_766 ?
O43 W7 O55 W15 -54(6) . . . . ?
O43A W7 O19A W2 -47(7) . . . . ?
O43A W13 O5A W15 -75(8) 2_766 . . . ?
O43A W13 O25A W3 122(6) 2_766 . . . ?
O45 W15 O55 W7 -39(5) 2_766 . . . ?
O45A W15 O5A W13 127(7) 2_766 . . . ?
O45A W15 O67A W3 -51(7) 2_766 . . . ?
O45A W17 O49A W3 -54(7) . . . . ?
O49A W3 O13A W2 19(5) . . . . ?
O49A W3 O25A W13 -107(6) . . . . ?
O49A W3 O67A W15 44(7) . . . . ?
O49A W17 O45A W15 -45(8) . . . 2_766 ?
O51 W2 O35 Cu1 -67(4) 2_766 . . . ?
O51A W2 O3A W17 -119(7) 2_766 . . . ?
O51A W2 O13A W3 49(6) 2_766 . . . ?
O51A W2 O19A W7 25(7) 2_766 . . . ?
O51A W2 O35 Cu1 -58(4) 2_766 . . . ?
O51A W13 O5A W15 -126(7) . . . . ?
O51A W13 O25A W3 29(8) . . . . ?
O53 W17 O45A W15 132(6) . . . 2_766 ?
O53 W17 O49A W3 129(5) . . . . ?
O55 W7 O11 W17 -12(6) . . . 2_766 ?
O55 W7 O43 W13 -37(7) . . . 2_766 ?
O55A W7 O19A W2 131(7) . . . . ?
O55A W15 O5A W13 63(9) . . . . ?
O55A W15 O67A W3 -137(6) . . . . ?
O57 W13 O5A W15 124(6) . . . . ?
O57 W13 O25A W3 -143(6) . . . . ?
O58 W7 O11 W17 -122(6) . . . 2_766 ?
O58 W7 O19A W2 -139(7) . . . . ?
O58 W7 O43 W13 136(5) . . . 2_766 ?
O58 W7 O55 W15 132(4) . . . . ?
O59 W7 O11 W17 33(5) 2_766 . . 2_766 ?
O59 W7 O19A W2 59(7) 2_766 . . . ?
O59 W7 O43 W13 -61(5) 2_766 . . 2_766 ?
O59 W7 O55 W15 -26(4) 2_766 . . . ?
O59 W15 O5A W13 74(6) 2_766 . . . ?
O59 W15 O55 W7 26(4) 2_766 . . . ?
O59 W15 O67A W3 -66(6) 2_766 . . . ?
O59 W17 O45A W15 -25(5) . . . 2_766 ?
O59 W17 O49A W3 -71(5) . . . . ?
O59 Si2 O15 W3 -119(3) 2_766 . . . ?
O59 Si2 O15 W3 61(3) . . . . ?
O59 Si2 O15 W13 -59(3) . . . . ?
O59 Si2 O15 W13 121(3) 2_766 . . . ?
O59 Si2 O15 W15 180(2) . . . . ?
O59 Si2 O15 W15 0(2) 2_766 . . . ?
O59 Si2 O27 W2 122(3) 2_766 . . . ?
O59 Si2 O27 W2 -58(3) . . . . ?
O59 Si2 O27 W7 2(2) 2_766 . . . ?
O59 Si2 O27 W7 -178(2) . . . . ?
O59 Si2 O27 W13 -119(2) 2_766 . . 2_766 ?
O59 Si2 O27 W13 61(2) . . . 2_766 ?
O59 Si2 O29 W2 60(3) . . . 2_766 ?
O59 Si2 O29 W2 -120(3) 2_766 . . 2_766 ?
O59 Si2 O29 W3 -64(3) . . . 2_766 ?
O59 Si2 O29 W3 116(3) 2_766 . . 2_766 ?
O59 Si2 O29 W17 -177(2) . . . 2_766 ?
O59 Si2 O29 W17 3(2) 2_766 . . 2_766 ?
O67 W15 O55 W7 139(5) . . . . ?
O67A W3 O13A W2 -122(5) . . . . ?
O67A W3 O25A W13 34(6) . . . . ?
O67A W3 O49A W17 56(7) . . . . ?
O67A W15 O5A W13 -13(6) . . . . ?
N1 N10 C14 N7 -2(4) . . . . ?
N1 N10 C14 C24 178(3) . . . . ?
N2 C15 C20 C24 0(4) . . . . ?
N3 C3 C5 N5 -59(6) . . . . ?
N3 C7 C13 N7 -175(3) . . . . ?
N4 C4 C17 N12 -54(4) . . . . ?
N4 C8 C16 C6 -39(6) . . . . ?
N4 C8 C16 C18 149(4) . . . . ?
N5 C21 C26 N3 59(6) . . . . ?
N6 N8 C10 N4 0(4) . . . . ?
N6 C8 C16 C6 130(4) . . . . ?
N6 C8 C16 C18 -42(5) . . . . ?
N7 C14 C24 C2 144(4) . . . . ?
N7 C14 C24 C20 -48(5) . . . . ?
N8 N6 C8 N4 -2(4) . . . . ?
N8 N6 C8 C16 -173(3) . . . . ?
N9 C11 C19 N12 61(6) . . . . ?
N10 N1 C12 N7 -2(4) . . . . ?
N10 C14 C24 C2 -36(5) . . . . ?
N10 C14 C24 C20 132(3) . . . . ?
N11 C1 C6 C16 7(6) . . . . ?
N12 C22 C23 N9 -61(6) . . . . ?
C1 N11 C25 C18 5(5) . . . . ?
C1 C6 C16 C8 -177(4) . . . . ?
C1 C6 C16 C18 -6(5) . . . . ?
C3 N3 C7 C13 -177(4) . . . . ?
C3 N3 C26 C21 -50(6) . . . . ?
C4 N4 C8 N6 171(3) . . . . ?
C4 N4 C8 C16 -18(5) . . . . ?
C4 N4 C10 N8 -170(3) . . . . ?
C5 N5 C21 C26 -63(5) . . . . ?
C6 C16 C18 C25 4(5) . . . . ?
C7 N3 C3 C5 179(4) . . . . ?
C7 N3 C26 C21 -177(4) . . . . ?
C8 N4 C4 C17 -82(4) . . . . ?
C8 N4 C10 N8 -1(4) . . . . ?
C8 N6 N8 Cu1 177(2) . . . . ?
C8 N6 N8 C10 1(4) . . . . ?
C8 C16 C18 C25 176(3) . . . . ?
C9 N2 C15 C20 1(6) . . . . ?
C9 C2 C24 C14 175(4) . . . . ?
C9 C2 C24 C20 7(7) . . . . ?
C10 N4 C4 C17 84(4) . . . . ?
C10 N4 C8 N6 2(4) . . . . ?
C10 N4 C8 C16 173(4) . . . . ?
C11 N9 C23 C22 58(6) . . . . ?
C12 N1 N10 C14 2(4) . . . . ?
C12 N7 C13 C7 -50(6) . . . . ?
C12 N7 C14 N10 1(4) . . . . ?
C12 N7 C14 C24 -179(3) . . . . ?
C13 N7 C12 N1 -169(4) . . . . ?
C13 N7 C14 N10 171(4) . . . . ?
C13 N7 C14 C24 -9(6) . . . . ?
C14 N7 C12 N1 1(4) . . . . ?
C14 N7 C13 C7 142(4) . . . . ?
C15 N2 C9 C2 1(7) . . . . ?
C15 C20 C24 C2 -5(5) . . . . ?
C15 C20 C24 C14 -171(3) . . . . ?
C16 C18 C25 N11 -4(5) . . . . ?
C17 N12 C19 C11 -179(4) . . . . ?
C17 N12 C22 C23 179(4) . . . . ?
C19 N12 C17 C4 -86(4) . . . . ?
C19 N12 C22 C23 63(5) . . . . ?
C21 N5 C5 C3 68(5) . . . . ?
C22 N12 C17 C4 155(3) . . . . ?
C22 N12 C19 C11 -60(5) . . . . ?
C23 N9 C11 C19 -60(6) . . . . ?
C24 C2 C9 N2 -6(7) . . . . ?
C25 N11 C1 C6 -7(6) . . . . ?
C26 N3 C3 C5 48(6) . . . . ?
C26 N3 C7 C13 -49(5) . . . . ?


_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
_audit_block_doi                 10.5517/ccdc.csd.cc27wp2x
_database_code_depnum_ccdc_archive 'CCDC 2082179'
_audit_update_record             
;
2021-11-30 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_audit_creation_date             2021-11-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H62 Co Mo24 N24 O80 Si2, 2(H2 O)'
_chemical_formula_sum            'C52 H66 Co Mo24 N24 O82 Si2'
_chemical_formula_weight         4756.95
_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'
Si Si 0.0817 0.0704 '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                   12.1279(15)
_cell_length_b                   21.743(3)
_cell_length_c                   21.136(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.364(2)
_cell_angle_gamma                90
_cell_volume                     5444.1(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.954
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1056 before and 0.0448 after correction.
The Ratio of minimum to maximum transmission is 0.6721.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.902
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4530
_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  0.0418
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38100
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.253
_diffrn_reflns_theta_min         1.719
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11218
_reflns_number_total             13408
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.053
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     890
_refine_ls_number_reflns         13408
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0345
_refine_ls_restrained_S_all      1.105
_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)+(0.0083P)²+16.0830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0705
_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 N(H) groups, All O(H,H) groups
2. Restrained distances
 H41A-O41 = O41-H41B
 0.85 with sigma of 0.02
 H12-N12 = H10-N10
 0.85 with sigma of 0.02
 N6-H6 = N6A-H6A
 0.85 with sigma of 0.02
3. Rigid body (RIGU) restrains
 N5, N6, C11, C13, C25, C13A, N6A, C11A, C25A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C13A)=Sof(H13A)=Sof(N6A)=Sof(H6A)=Sof(C11A)=Sof(H11A)=Sof(C25A)=Sof(H25A)=
 1-FVAR(1)
 Sof(N6)=Sof(H6)=Sof(C11)=Sof(H11)=Sof(C13)=Sof(H13)=Sof(C25)=Sof(H25)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C11(H11), C12(H12A), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C23(H23), C24(H24), C25(H25),
  C13A(H13A), C11A(H11A), C25A(H25A)
;
_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
Mo1 Mo 0.37847(3) 0.47511(2) 0.21612(2) 0.01527(8) Uani 1 1 d . . . . .
Mo2 Mo 0.49400(3) 0.34647(2) 0.17329(2) 0.01603(8) Uani 1 1 d . . . . .
Mo3 Mo 0.27112(3) 0.41047(2) 0.07294(2) 0.01783(8) Uani 1 1 d . . . . .
Mo4 Mo 0.07572(3) 0.27792(2) 0.06535(2) 0.01973(8) Uani 1 1 d . . . . .
Mo5 Mo 0.31554(3) 0.20711(2) 0.13739(2) 0.01891(8) Uani 1 1 d . . . . .
Mo6 Mo 0.00635(3) 0.42726(2) 0.13225(2) 0.01779(8) Uani 1 1 d . . . . .
Mo7 Mo 0.08581(3) 0.19648(2) 0.19998(2) 0.01835(8) Uani 1 1 d . . . . .
Mo8 Mo -0.04034(3) 0.33820(2) 0.25279(2) 0.01720(8) Uani 1 1 d . . . . .
Mo9 Mo 0.20930(3) 0.26537(2) 0.36078(2) 0.01650(8) Uani 1 1 d . . . . .
Mo10 Mo 0.12147(3) 0.46345(2) 0.28540(2) 0.01529(8) Uani 1 1 d . . . . .
Mo11 Mo 0.44759(3) 0.24817(2) 0.30780(2) 0.01684(8) Uani 1 1 d . . . . .
Mo12 Mo 0.38314(3) 0.38485(2) 0.36625(2) 0.01354(7) Uani 1 1 d . . . . .
Co1 Co 0.500000 0.500000 0.500000 0.01390(16) Uani 1 2 d S . P . .
Si1 Si 0.22886(9) 0.33675(5) 0.21465(5) 0.0125(2) Uani 1 1 d . . . . .
O1 O 0.4389(3) 0.43046(14) 0.43013(14) 0.0192(6) Uani 1 1 d . . . . .
O2 O 0.1299(3) 0.44112(14) 0.10037(15) 0.0220(7) Uani 1 1 d . . . . .
O3 O 0.4855(2) 0.32206(13) 0.36911(14) 0.0176(6) Uani 1 1 d . . . . .
O4 O 0.2920(3) 0.32635(14) 0.40852(14) 0.0187(6) Uani 1 1 d . . . . .
O5 O 0.2328(3) 0.42462(13) 0.34179(14) 0.0173(6) Uani 1 1 d . . . . .
O6 O 0.4494(3) 0.54055(14) 0.23907(16) 0.0251(7) Uani 1 1 d . . . . .
O7 O 0.5117(2) 0.42604(13) 0.20188(14) 0.0166(6) Uani 1 1 d . . . . .
O8 O 0.3337(3) 0.48409(14) 0.12899(15) 0.0212(7) Uani 1 1 d . . . . .
O9 O 0.2451(2) 0.48862(13) 0.24014(14) 0.0170(6) Uani 1 1 d . . . . .
O10 O 0.2536(3) 0.44645(17) 0.00094(16) 0.0326(8) Uani 1 1 d . . . . .
O11 O 0.4157(3) 0.38198(14) 0.08567(15) 0.0210(7) Uani 1 1 d . . . . .
O12 O 0.4205(2) 0.42915(13) 0.30191(14) 0.0166(6) Uani 1 1 d . . . . .
O13 O 0.1933(3) 0.34021(14) 0.05290(15) 0.0221(7) Uani 1 1 d . . . . .
O14 O 0.3125(2) 0.37815(13) 0.18131(13) 0.0145(6) Uani 1 1 d . . . . .
O15 O 0.0017(3) 0.26857(16) -0.01064(16) 0.0296(8) Uani 1 1 d . . . A 1
O16 O 0.2073(3) 0.22100(14) 0.06448(15) 0.0236(7) Uani 1 1 d . . . . .
O17 O 0.0149(3) 0.21693(14) 0.10727(16) 0.0236(7) Uani 1 1 d . . . . .
O18 O 0.0051(3) 0.34374(14) 0.09266(15) 0.0223(7) Uani 1 1 d . . . . .
O19 O 0.1904(2) 0.27606(13) 0.17118(14) 0.0154(6) Uani 1 1 d . . . . .
O20 O 0.0004(3) 0.13749(15) 0.20789(18) 0.0319(8) Uani 1 1 d . . . B 1
O21 O -0.0185(3) 0.26646(13) 0.21467(15) 0.0193(6) Uani 1 1 d . . . . .
O22 O 0.1569(3) 0.20952(13) 0.28317(15) 0.0200(6) Uani 1 1 d . . . . .
O23 O 0.1990(3) 0.15728(13) 0.17064(15) 0.0220(7) Uani 1 1 d . . . . .
O24 O 0.1732(3) 0.22034(15) 0.41716(16) 0.0281(8) Uani 1 1 d . . . C 2
O25 O 0.2950(2) 0.31655(12) 0.28677(13) 0.0133(6) Uani 1 1 d . . . . .
O26 O 0.6197(3) 0.33347(15) 0.15475(16) 0.0250(7) Uani 1 1 d . . . . .
O27 O 0.4082(3) 0.27198(14) 0.13403(15) 0.0215(7) Uani 1 1 d . . . . .
O28 O 0.5074(3) 0.30774(13) 0.25018(15) 0.0196(6) Uani 1 1 d . . . . .
O29 O 0.3876(3) 0.14763(15) 0.11606(18) 0.0317(8) Uani 1 1 d . . . . .
O30 O 0.5665(3) 0.20820(15) 0.33669(17) 0.0292(8) Uani 1 1 d . . . . .
O31 O 0.3854(3) 0.20836(14) 0.23419(15) 0.0215(7) Uani 1 1 d . . . . .
O32 O 0.3552(3) 0.22106(13) 0.35950(15) 0.0200(6) Uani 1 1 d . . . . .
O33 O -0.1545(3) 0.32455(15) 0.28422(17) 0.0272(7) Uani 1 1 d . . . . .
O34 O 0.0005(3) 0.41878(14) 0.29969(15) 0.0195(6) Uani 1 1 d . . . . .
O35 O 0.0800(3) 0.30853(14) 0.32806(15) 0.0203(6) Uani 1 1 d . . . . .
O36 O -0.0997(3) 0.38359(14) 0.18077(15) 0.0223(7) Uani 1 1 d . . . . .
O37 O -0.0971(3) 0.45987(16) 0.07621(17) 0.0291(8) Uani 1 1 d . . . . .
O38 O 0.0282(3) 0.48464(14) 0.19731(15) 0.0201(6) Uani 1 1 d . . . . .
O39 O 0.1174(2) 0.37676(13) 0.21927(13) 0.0145(6) Uani 1 1 d . . . . .
O40 O 0.1081(3) 0.52879(14) 0.32541(16) 0.0260(7) Uani 1 1 d . . . D 2
N1 N 0.5950(3) 0.42903(17) 0.55632(18) 0.0209(8) Uani 1 1 d . . . . .
N2 N 0.6020(4) 0.37640(18) 0.52145(19) 0.0266(9) Uani 1 1 d . . . . .
N3 N 0.6567(4) 0.35521(18) 0.62453(19) 0.0265(9) Uani 1 1 d . . . . .
N4 N 0.6275(4) 0.1451(2) 0.5037(2) 0.0374(11) Uani 1 1 d . . . . .
N5 N 0.8621(4) 0.35825(19) 0.8511(2) 0.0307(9) Uani 1 1 d . . . . .
N6 N 0.913(2) 0.4176(8) 0.9347(8) 0.039(5) Uani 0.47(5) 1 d D . P E 1
H6 H 0.905(14) 0.446(5) 0.961(5) 0.059 Uiso 0.47(5) 1 d D U P E 1
N7 N 0.7309(3) 0.54330(18) 0.49050(19) 0.0224(8) Uani 1 1 d . . . . .
N8 N 0.6371(3) 0.51412(17) 0.45548(18) 0.0203(8) Uani 1 1 d . . . . .
N9 N 0.7595(3) 0.52103(17) 0.39383(18) 0.0187(7) Uani 1 1 d . . . . .
N10 N 1.1174(4) 0.6254(2) 0.5298(2) 0.0341(10) Uani 1 1 d D . . . .
H10 H 1.183(3) 0.636(3) 0.550(3) 0.051 Uiso 1 1 d D U . . .
N11 N 0.6960(3) 0.52259(19) 0.15792(19) 0.0256(9) Uani 1 1 d . . . . .
N12 N 0.5936(5) 0.4745(2) 0.0793(2) 0.0395(12) Uani 1 1 d D . . . .
H12 H 0.578(6) 0.444(2) 0.054(3) 0.059 Uiso 1 1 d D U . . .
C1 C 0.5375(5) 0.1818(2) 0.4905(2) 0.0323(12) Uani 1 1 d . . . . .
H1 H 0.469686 0.165330 0.467791 0.039 Uiso 1 1 calc R U . . .
C2 C 0.5393(4) 0.2428(2) 0.5085(2) 0.0259(10) Uani 1 1 d . . . . .
H2 H 0.474531 0.266772 0.497572 0.031 Uiso 1 1 calc R U . . .
C3 C 0.7237(5) 0.1703(2) 0.5356(3) 0.0362(13) Uani 1 1 d . . . . .
H3 H 0.787996 0.145804 0.544175 0.043 Uiso 1 1 calc R U . . .
C4 C 0.7336(4) 0.2306(2) 0.5567(3) 0.0294(11) Uani 1 1 d . . . . .
H4 H 0.802342 0.245830 0.579542 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6388(4) 0.2676(2) 0.5430(2) 0.0234(10) Uani 1 1 d . . . . .
C6 C 0.6365(4) 0.3324(2) 0.5624(2) 0.0220(9) Uani 1 1 d . . . . .
C7 C 0.6282(5) 0.4151(2) 0.6172(2) 0.0273(11) Uani 1 1 d . . . . .
H7 H 0.631740 0.442678 0.651181 0.033 Uiso 1 1 calc R U . . .
C8 C 0.6929(7) 0.3200(3) 0.6845(3) 0.054(2) Uani 1 1 d . . . . .
H8A H 0.744096 0.287778 0.677292 0.064 Uiso 1 1 calc R U . . .
H8B H 0.627534 0.300605 0.695491 0.064 Uiso 1 1 calc R U . . .
C9 C 0.7500(4) 0.3587(2) 0.7397(2) 0.0268(10) Uani 1 1 d . . . . .
H9A H 0.694924 0.385359 0.752885 0.032 Uiso 1 1 calc R U . . .
H9B H 0.805840 0.384488 0.725945 0.032 Uiso 1 1 calc R U . . .
C10 C 0.8070(5) 0.3200(2) 0.7965(2) 0.0289(11) Uani 1 1 d . . . . .
H10A H 0.751345 0.293865 0.809877 0.035 Uiso 1 1 calc R U . . .
H10B H 0.862757 0.293704 0.783403 0.035 Uiso 1 1 calc R U . . .
C11 C 0.827(3) 0.3930(17) 0.8967(19) 0.049(6) Uani 0.47(5) 1 d . . P E 1
H11 H 0.752757 0.398177 0.899917 0.059 Uiso 0.47(5) 1 calc R U P E 1
C12 C 0.5450(5) 0.5309(3) 0.0816(3) 0.0460(16) Uani 1 1 d . . . . .
H12A H 0.478993 0.545178 0.054734 0.055 Uiso 1 1 calc R U . . .
C13 C 0.978(2) 0.3697(16) 0.8590(12) 0.034(4) Uani 0.47(5) 1 d . . P E 1
H13 H 1.022048 0.356067 0.831017 0.041 Uiso 0.47(5) 1 calc R U P E 1
C14 C 1.0284(5) 0.6385(2) 0.5553(3) 0.0333(12) Uani 1 1 d . . . . .
H14 H 1.036749 0.664340 0.591077 0.040 Uiso 1 1 calc R U . . .
C15 C 0.9257(4) 0.6140(2) 0.5292(2) 0.0267(10) Uani 1 1 d . . . . .
H15 H 0.863908 0.622972 0.547074 0.032 Uiso 1 1 calc R U . . .
C16 C 1.0080(4) 0.5640(2) 0.4496(2) 0.0261(10) Uani 1 1 d . . . . .
H16 H 1.002265 0.538920 0.413406 0.031 Uiso 1 1 calc R U . . .
C17 C 1.1095(4) 0.5898(3) 0.4780(3) 0.0332(12) Uani 1 1 d . . . . .
H17 H 1.172870 0.582451 0.461033 0.040 Uiso 1 1 calc R U . . .
C18 C 0.8028(4) 0.5472(2) 0.4526(2) 0.0196(9) Uani 1 1 d . . . . .
C19 C 0.6561(4) 0.5016(2) 0.3984(2) 0.0206(9) Uani 1 1 d . . . . .
H19 H 0.605142 0.481979 0.365464 0.025 Uiso 1 1 calc R U . . .
C20 C 0.8102(4) 0.5174(2) 0.3368(2) 0.0231(10) Uani 1 1 d . . . . .
H20A H 0.852696 0.479386 0.338367 0.028 Uiso 1 1 calc R U . . .
H20B H 0.862269 0.551338 0.337528 0.028 Uiso 1 1 calc R U . . .
C21 C 0.7217(4) 0.5195(3) 0.2747(2) 0.0323(12) Uani 1 1 d . . . . .
H21A H 0.667878 0.551942 0.277118 0.039 Uiso 1 1 calc R U . . .
H21B H 0.681227 0.480734 0.268362 0.039 Uiso 1 1 calc R U . . .
C22 C 0.7775(5) 0.5313(3) 0.2185(2) 0.0349(12) Uani 1 1 d . . . . .
H22A H 0.806523 0.572996 0.220834 0.042 Uiso 1 1 calc R U . . .
H22B H 0.840357 0.503236 0.220576 0.042 Uiso 1 1 calc R U . . .
C23 C 0.6109(5) 0.5617(3) 0.1301(3) 0.0401(14) Uani 1 1 d . . . . .
H23 H 0.600916 0.601969 0.142585 0.048 Uiso 1 1 calc R U . . .
C24 C 0.6820(5) 0.4702(2) 0.1262(2) 0.0316(11) Uani 1 1 d . . . . .
H24 H 0.727886 0.435678 0.135755 0.038 Uiso 1 1 calc R U . . .
C25 C 1.014(3) 0.4016(16) 0.9105(13) 0.045(5) Uani 0.47(5) 1 d . . P E 1
H25 H 1.088064 0.412267 0.928576 0.054 Uiso 0.47(5) 1 calc R U P E 1
C26 C 0.9133(4) 0.5755(2) 0.4753(2) 0.0197(9) Uani 1 1 d . . . . .
O41 O 1.2920(4) 0.6502(4) 0.6228(3) 0.101(3) Uani 1 1 d D . . . .
H41A H 1.286(11) 0.655(6) 0.662(2) 0.151 Uiso 1 1 d D U . . .
H41B H 1.360(4) 0.658(5) 0.621(6) 0.151 Uiso 1 1 d D U . . .
C13A C 0.970(2) 0.3712(16) 0.8754(15) 0.044(5) Uani 0.53(5) 1 d . . P E 2
H13A H 1.029764 0.355301 0.859191 0.053 Uiso 0.53(5) 1 calc R U P E 2
N6A N 0.9829(17) 0.4079(10) 0.9233(11) 0.047(5) Uani 0.53(5) 1 d D . P E 2
H6A H 1.014(12) 0.430(5) 0.956(4) 0.070 Uiso 0.53(5) 1 d D U P E 2
C11A C 0.800(2) 0.3810(12) 0.8919(12) 0.038(4) Uani 0.53(5) 1 d . . P E 2
H11A H 0.723173 0.375422 0.887852 0.045 Uiso 0.53(5) 1 calc R U P E 2
C25A C 0.866(3) 0.4118(10) 0.9375(11) 0.045(5) Uani 0.53(5) 1 d . . P E 2
H25A H 0.845226 0.432105 0.971898 0.054 Uiso 0.53(5) 1 calc R U P E 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
Mo1 O6 1.679(3) . ?
Mo1 O7 2.012(3) . ?
Mo1 O8 1.816(3) . ?
Mo1 O9 1.820(3) . ?
Mo1 O12 2.037(3) . ?
Mo1 O14 2.318(3) . ?
Mo2 O7 1.830(3) . ?
Mo2 O11 2.043(3) . ?
Mo2 O14 2.347(3) . ?
Mo2 O26 1.677(3) . ?
Mo2 O27 2.006(3) . ?
Mo2 O28 1.807(3) . ?
Mo3 O2 2.034(3) . ?
Mo3 O8 2.039(3) . ?
Mo3 O10 1.684(3) . ?
Mo3 O11 1.825(3) . ?
Mo3 O13 1.798(3) . ?
Mo3 O14 2.345(3) . ?
Mo4 O13 2.025(3) . ?
Mo4 O15 1.676(3) . ?
Mo4 O16 2.022(3) . ?
Mo4 O17 1.835(3) . ?
Mo4 O18 1.824(3) . ?
Mo4 O19 2.368(3) . ?
Mo5 O16 1.823(3) . ?
Mo5 O19 2.351(3) . ?
Mo5 O23 2.022(3) . ?
Mo5 O27 1.815(3) . ?
Mo5 O29 1.675(3) . ?
Mo5 O31 2.040(3) . ?
Mo6 O2 1.795(3) . ?
Mo6 O18 1.998(3) . ?
Mo6 O36 2.042(3) . ?
Mo6 O37 1.687(3) . ?
Mo6 O38 1.833(3) . ?
Mo6 O39 2.311(3) . ?
Mo7 O17 2.014(3) . ?
Mo7 O19 2.303(3) . ?
Mo7 O20 1.679(3) . ?
Mo7 O21 2.045(3) . ?
Mo7 O22 1.807(3) . ?
Mo7 O23 1.833(3) . ?
Mo8 O21 1.801(3) . ?
Mo8 O33 1.686(3) . ?
Mo8 O34 2.022(3) . ?
Mo8 O35 2.021(3) . ?
Mo8 O36 1.828(3) . ?
Mo8 O39 2.333(3) . ?
Mo9 O4 1.830(3) . ?
Mo9 O22 2.031(3) . ?
Mo9 O24 1.671(3) . ?
Mo9 O25 2.337(3) . ?
Mo9 O32 2.020(3) . ?
Mo9 O35 1.831(3) . ?
Mo10 O5 1.807(3) . ?
Mo10 O9 2.019(3) . ?
Mo10 O34 1.838(3) . ?
Mo10 O38 2.014(3) . ?
Mo10 O39 2.341(3) . ?
Mo10 O40 1.679(3) . ?
Mo11 O3 2.053(3) . ?
Mo11 O25 2.341(3) . ?
Mo11 O28 2.016(3) . ?
Mo11 O30 1.683(3) . ?
Mo11 O31 1.799(3) . ?
Mo11 O32 1.822(3) . ?
Mo12 O1 1.695(3) . ?
Mo12 O3 1.837(3) . ?
Mo12 O4 2.015(3) . ?
Mo12 O5 1.984(3) . ?
Mo12 O12 1.802(3) . ?
Mo12 O25 2.324(3) . ?
Co1 O1 2.132(3) 3_666 ?
Co1 O1 2.132(3) . ?
Co1 N1 2.130(4) 3_666 ?
Co1 N1 2.130(4) . ?
Co1 N8 2.102(4) . ?
Co1 N8 2.102(4) 3_666 ?
Si1 O14 1.625(3) . ?
Si1 O19 1.619(3) . ?
Si1 O25 1.624(3) . ?
Si1 O39 1.628(3) . ?
N1 N2 1.373(5) . ?
N1 C7 1.300(6) . ?
N2 C6 1.298(6) . ?
N3 C6 1.376(6) . ?
N3 C7 1.347(6) . ?
N3 C8 1.464(6) . ?
N4 C1 1.333(7) . ?
N4 C3 1.334(7) . ?
N5 C10 1.463(6) . ?
N5 C11 1.36(3) . ?
N5 C13 1.40(3) . ?
N5 C13A 1.33(3) . ?
N5 C11A 1.35(2) . ?
N6 H6 0.85(2) . ?
N6 C11 1.28(3) . ?
N6 C25 1.46(3) . ?
N7 N8 1.373(5) . ?
N7 C18 1.307(6) . ?
N8 C19 1.303(6) . ?
N9 C18 1.365(5) . ?
N9 C19 1.346(6) . ?
N9 C20 1.469(6) . ?
N10 H10 0.85(2) . ?
N10 C14 1.337(7) . ?
N10 C17 1.326(7) . ?
N11 C22 1.453(6) . ?
N11 C23 1.369(7) . ?
N11 C24 1.315(6) . ?
N12 H12 0.85(2) . ?
N12 C12 1.367(8) . ?
N12 C24 1.299(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.379(7) . ?
C2 H2 0.9300 . ?
C2 C5 1.380(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(7) . ?
C5 C6 1.468(6) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.483(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.507(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9300 . ?
C12 C23 1.336(8) . ?
C13 H13 0.9300 . ?
C13 C25 1.29(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.357(7) . ?
C15 H15 0.9300 . ?
C15 C26 1.395(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.369(7) . ?
C16 C26 1.394(6) . ?
C17 H17 0.9300 . ?
C18 C26 1.459(6) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.507(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.510(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
O41 H41A 0.85(2) . ?
O41 H41B 0.85(2) . ?
C13A H13A 0.9300 . ?
C13A N6A 1.27(2) . ?
N6A H6A 0.85(2) . ?
N6A C25A 1.51(3) . ?
C11A H11A 0.9300 . ?
C11A C25A 1.30(2) . ?
C25A H25A 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
O6 Mo1 O7 96.57(14) . . ?
O6 Mo1 O8 103.02(15) . . ?
O6 Mo1 O9 102.33(15) . . ?
O6 Mo1 O12 98.26(14) . . ?
O6 Mo1 O14 169.32(14) . . ?
O7 Mo1 O12 79.47(12) . . ?
O7 Mo1 O14 72.77(11) . . ?
O8 Mo1 O7 88.90(13) . . ?
O8 Mo1 O9 100.06(14) . . ?
O8 Mo1 O12 156.78(13) . . ?
O8 Mo1 O14 76.57(12) . . ?
O9 Mo1 O7 156.56(12) . . ?
O9 Mo1 O12 84.18(12) . . ?
O9 Mo1 O14 88.19(12) . . ?
O12 Mo1 O14 80.79(11) . . ?
O7 Mo2 O11 86.60(13) . . ?
O7 Mo2 O14 75.16(11) . . ?
O7 Mo2 O27 156.00(13) . . ?
O11 Mo2 O14 72.16(11) . . ?
O26 Mo2 O7 100.87(14) . . ?
O26 Mo2 O11 96.95(15) . . ?
O26 Mo2 O14 168.45(13) . . ?
O26 Mo2 O27 100.60(14) . . ?
O26 Mo2 O28 102.76(15) . . ?
O27 Mo2 O11 80.27(12) . . ?
O27 Mo2 O14 81.69(11) . . ?
O28 Mo2 O7 99.32(13) . . ?
O28 Mo2 O11 157.87(13) . . ?
O28 Mo2 O14 88.66(12) . . ?
O28 Mo2 O27 86.25(13) . . ?
O2 Mo3 O8 78.95(13) . . ?
O2 Mo3 O14 80.62(11) . . ?
O8 Mo3 O14 72.10(11) . . ?
O10 Mo3 O2 98.89(16) . . ?
O10 Mo3 O8 96.86(15) . . ?
O10 Mo3 O11 102.83(17) . . ?
O10 Mo3 O13 102.93(16) . . ?
O10 Mo3 O14 168.88(15) . . ?
O11 Mo3 O2 155.56(13) . . ?
O11 Mo3 O8 87.40(13) . . ?
O11 Mo3 O14 75.90(12) . . ?
O13 Mo3 O2 85.08(14) . . ?
O13 Mo3 O8 156.25(14) . . ?
O13 Mo3 O11 100.70(14) . . ?
O13 Mo3 O14 88.13(12) . . ?
O13 Mo4 O19 81.18(11) . . ?
O15 Mo4 O13 101.79(15) . . ?
O15 Mo4 O16 100.29(16) . . ?
O15 Mo4 O17 100.77(16) . . ?
O15 Mo4 O18 101.94(16) . . ?
O15 Mo4 O19 171.43(14) . . ?
O16 Mo4 O13 80.16(13) . . ?
O16 Mo4 O19 72.14(11) . . ?
O17 Mo4 O13 155.97(13) . . ?
O17 Mo4 O16 87.78(14) . . ?
O17 Mo4 O19 75.33(12) . . ?
O18 Mo4 O13 84.73(14) . . ?
O18 Mo4 O16 155.23(13) . . ?
O18 Mo4 O17 98.61(15) . . ?
O18 Mo4 O19 86.28(12) . . ?
O16 Mo5 O19 75.87(12) . . ?
O16 Mo5 O23 87.25(14) . . ?
O16 Mo5 O31 156.17(14) . . ?
O23 Mo5 O19 72.02(11) . . ?
O23 Mo5 O31 80.20(13) . . ?
O27 Mo5 O16 100.26(14) . . ?
O27 Mo5 O19 87.82(12) . . ?
O27 Mo5 O23 156.19(13) . . ?
O27 Mo5 O31 84.33(13) . . ?
O29 Mo5 O16 102.89(16) . . ?
O29 Mo5 O19 169.03(15) . . ?
O29 Mo5 O23 97.09(16) . . ?
O29 Mo5 O27 103.09(16) . . ?
O29 Mo5 O31 98.73(15) . . ?
O31 Mo5 O19 81.00(11) . . ?
O2 Mo6 O18 85.85(14) . . ?
O2 Mo6 O36 158.81(13) . . ?
O2 Mo6 O38 99.74(14) . . ?
O2 Mo6 O39 89.28(12) . . ?
O18 Mo6 O36 80.71(13) . . ?
O18 Mo6 O39 81.52(11) . . ?
O36 Mo6 O39 72.65(11) . . ?
O37 Mo6 O2 102.78(16) . . ?
O37 Mo6 O18 98.63(15) . . ?
O37 Mo6 O36 95.41(15) . . ?
O37 Mo6 O38 101.94(15) . . ?
O37 Mo6 O39 167.92(15) . . ?
O38 Mo6 O18 156.85(13) . . ?
O38 Mo6 O36 86.86(13) . . ?
O38 Mo6 O39 76.15(12) . . ?
O17 Mo7 O19 73.82(11) . . ?
O17 Mo7 O21 80.47(13) . . ?
O20 Mo7 O17 96.99(15) . . ?
O20 Mo7 O19 170.57(14) . . ?
O20 Mo7 O21 97.97(15) . . ?
O20 Mo7 O22 101.47(16) . . ?
O20 Mo7 O23 101.59(16) . . ?
O21 Mo7 O19 82.80(11) . . ?
O22 Mo7 O17 158.04(13) . . ?
O22 Mo7 O19 87.96(12) . . ?
O22 Mo7 O21 85.26(13) . . ?
O22 Mo7 O23 99.56(14) . . ?
O23 Mo7 O17 88.17(14) . . ?
O23 Mo7 O19 76.42(12) . . ?
O23 Mo7 O21 158.43(13) . . ?
O21 Mo8 O34 157.80(13) . . ?
O21 Mo8 O35 85.70(13) . . ?
O21 Mo8 O36 99.47(14) . . ?
O21 Mo8 O39 88.09(12) . . ?
O33 Mo8 O21 103.64(15) . . ?
O33 Mo8 O34 95.44(15) . . ?
O33 Mo8 O35 98.60(15) . . ?
O33 Mo8 O36 102.31(16) . . ?
O33 Mo8 O39 168.26(13) . . ?
O34 Mo8 O39 72.96(11) . . ?
O35 Mo8 O34 80.26(12) . . ?
O35 Mo8 O39 81.53(11) . . ?
O36 Mo8 O34 87.24(13) . . ?
O36 Mo8 O35 156.54(13) . . ?
O36 Mo8 O39 75.83(12) . . ?
O4 Mo9 O22 156.72(13) . . ?
O4 Mo9 O25 75.78(12) . . ?
O4 Mo9 O32 88.55(13) . . ?
O4 Mo9 O35 99.25(13) . . ?
O22 Mo9 O25 81.43(11) . . ?
O24 Mo9 O4 103.16(15) . . ?
O24 Mo9 O22 98.11(15) . . ?
O24 Mo9 O25 167.98(14) . . ?
O24 Mo9 O32 95.40(15) . . ?
O24 Mo9 O35 103.63(16) . . ?
O32 Mo9 O22 80.06(12) . . ?
O32 Mo9 O25 72.65(11) . . ?
O35 Mo9 O22 84.66(13) . . ?
O35 Mo9 O25 88.31(12) . . ?
O35 Mo9 O32 157.07(13) . . ?
O5 Mo10 O9 85.04(13) . . ?
O5 Mo10 O34 98.89(13) . . ?
O5 Mo10 O38 155.35(13) . . ?
O5 Mo10 O39 86.27(11) . . ?
O9 Mo10 O39 81.85(11) . . ?
O34 Mo10 O9 157.09(13) . . ?
O34 Mo10 O38 87.86(13) . . ?
O34 Mo10 O39 75.94(12) . . ?
O38 Mo10 O9 80.05(12) . . ?
O38 Mo10 O39 72.32(11) . . ?
O40 Mo10 O5 101.66(15) . . ?
O40 Mo10 O9 99.83(15) . . ?
O40 Mo10 O34 101.42(15) . . ?
O40 Mo10 O38 100.16(14) . . ?
O40 Mo10 O39 171.99(14) . . ?
O3 Mo11 O25 71.58(10) . . ?
O28 Mo11 O3 79.50(12) . . ?
O28 Mo11 O25 81.33(11) . . ?
O30 Mo11 O3 96.69(14) . . ?
O30 Mo11 O25 168.03(14) . . ?
O30 Mo11 O28 99.20(15) . . ?
O30 Mo11 O31 103.50(16) . . ?
O30 Mo11 O32 101.81(16) . . ?
O31 Mo11 O3 156.63(13) . . ?
O31 Mo11 O25 88.48(12) . . ?
O31 Mo11 O28 85.70(13) . . ?
O31 Mo11 O32 99.52(14) . . ?
O32 Mo11 O3 87.58(13) . . ?
O32 Mo11 O25 75.92(12) . . ?
O32 Mo11 O28 156.46(13) . . ?
O1 Mo12 O3 104.90(14) . . ?
O1 Mo12 O4 100.33(14) . . ?
O1 Mo12 O5 98.05(13) . . ?
O1 Mo12 O12 99.59(14) . . ?
O1 Mo12 O25 173.21(13) . . ?
O3 Mo12 O4 86.98(13) . . ?
O3 Mo12 O5 155.38(12) . . ?
O3 Mo12 O25 75.64(11) . . ?
O4 Mo12 O25 72.90(11) . . ?
O5 Mo12 O4 80.19(12) . . ?
O5 Mo12 O25 80.51(11) . . ?
O12 Mo12 O3 98.34(13) . . ?
O12 Mo12 O4 157.28(12) . . ?
O12 Mo12 O5 86.31(13) . . ?
O12 Mo12 O25 86.97(12) . . ?
O1 Co1 O1 180.0 . 3_666 ?
N1 Co1 O1 93.46(13) . 3_666 ?
N1 Co1 O1 93.46(13) 3_666 . ?
N1 Co1 O1 86.54(13) 3_666 3_666 ?
N1 Co1 O1 86.54(13) . . ?
N1 Co1 N1 180.00(13) 3_666 . ?
N8 Co1 O1 89.11(13) . . ?
N8 Co1 O1 90.89(13) . 3_666 ?
N8 Co1 O1 90.89(13) 3_666 . ?
N8 Co1 O1 89.12(13) 3_666 3_666 ?
N8 Co1 N1 88.32(15) . . ?
N8 Co1 N1 91.68(15) 3_666 . ?
N8 Co1 N1 88.32(15) 3_666 3_666 ?
N8 Co1 N1 91.68(15) . 3_666 ?
N8 Co1 N8 180.00(16) 3_666 . ?
O14 Si1 O39 109.48(15) . . ?
O19 Si1 O14 109.66(16) . . ?
O19 Si1 O25 109.69(15) . . ?
O19 Si1 O39 109.10(16) . . ?
O25 Si1 O14 109.17(16) . . ?
O25 Si1 O39 109.73(15) . . ?
Mo12 O1 Co1 170.66(18) . . ?
Mo6 O2 Mo3 150.84(18) . . ?
Mo12 O3 Mo11 120.15(15) . . ?
Mo9 O4 Mo12 120.05(15) . . ?
Mo10 O5 Mo12 152.92(18) . . ?
Mo2 O7 Mo1 120.66(15) . . ?
Mo1 O8 Mo3 119.89(15) . . ?
Mo1 O9 Mo10 152.00(16) . . ?
Mo3 O11 Mo2 120.48(16) . . ?
Mo12 O12 Mo1 151.50(17) . . ?
Mo3 O13 Mo4 152.44(19) . . ?
Mo1 O14 Mo2 91.41(10) . . ?
Mo1 O14 Mo3 91.41(10) . . ?
Mo3 O14 Mo2 91.45(10) . . ?
Si1 O14 Mo1 124.82(15) . . ?
Si1 O14 Mo2 123.43(15) . . ?
Si1 O14 Mo3 124.50(15) . . ?
Mo5 O16 Mo4 121.37(16) . . ?
Mo4 O17 Mo7 119.84(16) . . ?
Mo4 O18 Mo6 152.06(18) . . ?
Mo5 O19 Mo4 90.62(10) . . ?
Mo7 O19 Mo4 91.00(10) . . ?
Mo7 O19 Mo5 91.67(10) . . ?
Si1 O19 Mo4 124.19(16) . . ?
Si1 O19 Mo5 124.45(16) . . ?
Si1 O19 Mo7 124.80(16) . . ?
Mo8 O21 Mo7 150.17(17) . . ?
Mo7 O22 Mo9 151.80(17) . . ?
Mo7 O23 Mo5 119.88(15) . . ?
Mo9 O25 Mo11 90.99(10) . . ?
Mo12 O25 Mo9 91.26(10) . . ?
Mo12 O25 Mo11 92.62(10) . . ?
Si1 O25 Mo9 123.81(15) . . ?
Si1 O25 Mo11 124.15(15) . . ?
Si1 O25 Mo12 124.34(15) . . ?
Mo5 O27 Mo2 151.90(18) . . ?
Mo2 O28 Mo11 150.26(18) . . ?
Mo11 O31 Mo5 151.76(18) . . ?
Mo11 O32 Mo9 120.43(15) . . ?
Mo10 O34 Mo8 119.85(16) . . ?
Mo9 O35 Mo8 151.26(18) . . ?
Mo8 O36 Mo6 119.43(16) . . ?
Mo6 O38 Mo10 120.00(15) . . ?
Mo6 O39 Mo8 92.09(10) . . ?
Mo6 O39 Mo10 91.54(10) . . ?
Mo8 O39 Mo10 91.25(10) . . ?
Si1 O39 Mo6 123.78(16) . . ?
Si1 O39 Mo8 124.86(15) . . ?
Si1 O39 Mo10 123.67(15) . . ?
N2 N1 Co1 113.1(3) . . ?
C7 N1 Co1 137.6(3) . . ?
C7 N1 N2 107.2(4) . . ?
C6 N2 N1 107.7(4) . . ?
C6 N3 C8 126.6(4) . . ?
C7 N3 C6 104.5(4) . . ?
C7 N3 C8 128.8(4) . . ?
C1 N4 C3 116.6(5) . . ?
C11 N5 C10 135.8(16) . . ?
C11 N5 C13 105.7(17) . . ?
C13 N5 C10 118.2(11) . . ?
C13A N5 C10 132.1(14) . . ?
C13A N5 C11A 108.1(14) . . ?
C11A N5 C10 119.3(11) . . ?
C11 N6 H6 121(10) . . ?
C11 N6 C25 107.8(18) . . ?
C25 N6 H6 129(10) . . ?
C18 N7 N8 106.5(4) . . ?
N7 N8 Co1 118.0(3) . . ?
C19 N8 Co1 134.2(3) . . ?
C19 N8 N7 107.8(4) . . ?
C18 N9 C20 128.5(4) . . ?
C19 N9 C18 104.4(4) . . ?
C19 N9 C20 127.1(4) . . ?
C14 N10 H10 120(5) . . ?
C17 N10 H10 118(5) . . ?
C17 N10 C14 122.3(4) . . ?
C23 N11 C22 127.3(5) . . ?
C24 N11 C22 123.5(5) . . ?
C24 N11 C23 108.4(4) . . ?
C12 N12 H12 133(5) . . ?
C24 N12 H12 117(5) . . ?
C24 N12 C12 109.2(5) . . ?
N4 C1 H1 118.2 . . ?
N4 C1 C2 123.6(5) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C5 118.9(5) . . ?
C5 C2 H2 120.6 . . ?
N4 C3 H3 118.0 . . ?
N4 C3 C4 124.1(5) . . ?
C4 C3 H3 118.0 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.3(5) . . ?
C5 C4 H4 120.9 . . ?
C2 C5 C4 118.5(4) . . ?
C2 C5 C6 117.1(4) . . ?
C4 C5 C6 124.4(5) . . ?
N2 C6 N3 109.7(4) . . ?
N2 C6 C5 122.9(4) . . ?
N3 C6 C5 127.0(4) . . ?
N1 C7 N3 110.9(4) . . ?
N1 C7 H7 124.5 . . ?
N3 C7 H7 124.5 . . ?
N3 C8 H8A 109.0 . . ?
N3 C8 H8B 109.0 . . ?
N3 C8 C9 112.8(4) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C8 C9 C10 111.6(4) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
N5 C10 C9 111.4(4) . . ?
N5 C10 H10A 109.3 . . ?
N5 C10 H10B 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N5 C11 H11 124.9 . . ?
N6 C11 N5 110(2) . . ?
N6 C11 H11 124.9 . . ?
N12 C12 H12A 126.7 . . ?
C23 C12 N12 106.6(5) . . ?
C23 C12 H12A 126.7 . . ?
N5 C13 H13 124.8 . . ?
C25 C13 N5 110.4(18) . . ?
C25 C13 H13 124.8 . . ?
N10 C14 H14 119.9 . . ?
N10 C14 C15 120.1(5) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C26 119.8(5) . . ?
C26 C15 H15 120.1 . . ?
C17 C16 H16 120.2 . . ?
C17 C16 C26 119.6(5) . . ?
C26 C16 H16 120.2 . . ?
N10 C17 C16 120.1(5) . . ?
N10 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
N7 C18 N9 110.7(4) . . ?
N7 C18 C26 120.8(4) . . ?
N9 C18 C26 128.5(4) . . ?
N8 C19 N9 110.6(4) . . ?
N8 C19 H19 124.7 . . ?
N9 C19 H19 124.7 . . ?
N9 C20 H20A 109.3 . . ?
N9 C20 H20B 109.3 . . ?
N9 C20 C21 111.6(4) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C20 C21 H21A 109.8 . . ?
C20 C21 H21B 109.8 . . ?
C20 C21 C22 109.5(4) . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
N11 C22 C21 109.6(4) . . ?
N11 C22 H22A 109.7 . . ?
N11 C22 H22B 109.7 . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
N11 C23 H23 126.5 . . ?
C12 C23 N11 106.9(5) . . ?
C12 C23 H23 126.5 . . ?
N11 C24 H24 125.6 . . ?
N12 C24 N11 108.8(5) . . ?
N12 C24 H24 125.6 . . ?
N6 C25 H25 127.3 . . ?
C13 C25 N6 105(2) . . ?
C13 C25 H25 127.3 . . ?
C15 C26 C18 117.0(4) . . ?
C16 C26 C15 118.1(4) . . ?
C16 C26 C18 124.8(4) . . ?
H41A O41 H41B 108(10) . . ?
N5 C13A H13A 123.8 . . ?
N6A C13A N5 112(2) . . ?
N6A C13A H13A 123.8 . . ?
C13A N6A H6A 161(10) . . ?
C13A N6A C25A 103.6(16) . . ?
C25A N6A H6A 94(10) . . ?
N5 C11A H11A 125.4 . . ?
C25A C11A N5 109.2(17) . . ?
C25A C11A H11A 125.4 . . ?
N6A C25A H25A 127.0 . . ?
C11A C25A N6A 105.9(17) . . ?
C11A C25A H25A 127.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N6 H6 O37 0.85(2) 2.45(10) 3.157(17) 140(13) 1_656 yes
N10 H10 O41 0.85(2) 1.83(4) 2.618(7) 153(6) . yes
N12 H12 N4 0.85(2) 2.35(4) 3.124(7) 152(7) 4_565 yes
O41 H41A O33 0.85(2) 2.19(8) 2.889(7) 139(11) 3_666 yes
O41 H41B O3 0.85(2) 1.89(3) 2.735(6) 170(12) 3_766 yes

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
Co1 N1 N2 C6 -164.8(3) . . . . ?
Co1 N1 C7 N3 160.9(4) . . . . ?
Co1 N8 C19 N9 179.5(3) . . . . ?
O1 Mo12 O3 Mo11 172.54(17) . . . . ?
O1 Mo12 O12 Mo1 -123.0(3) . . . . ?
O2 Mo3 O11 Mo2 17.5(4) . . . . ?
O2 Mo3 O13 Mo4 -29.4(4) . . . . ?
O2 Mo6 O38 Mo10 -86.77(19) . . . . ?
O3 Mo11 O31 Mo5 19.8(7) . . . . ?
O3 Mo11 O32 Mo9 70.90(17) . . . . ?
O3 Mo12 O12 Mo1 130.2(3) . . . . ?
O4 Mo9 O35 Mo8 126.2(4) . . . . ?
O4 Mo12 O3 Mo11 72.65(17) . . . . ?
O4 Mo12 O12 Mo1 27.9(6) . . . . ?
O5 Mo10 O34 Mo8 -84.08(18) . . . . ?
O5 Mo12 O3 Mo11 14.3(4) . . . . ?
O5 Mo12 O12 Mo1 -25.5(3) . . . . ?
O6 Mo1 O8 Mo3 167.43(19) . . . . ?
O6 Mo1 O9 Mo10 -129.3(4) . . . . ?
O7 Mo1 O8 Mo3 70.94(18) . . . . ?
O7 Mo1 O9 Mo10 13.7(6) . . . . ?
O7 Mo2 O28 Mo11 127.7(3) . . . . ?
O8 Mo1 O9 Mo10 124.8(4) . . . . ?
O8 Mo3 O11 Mo2 73.14(18) . . . . ?
O8 Mo3 O13 Mo4 18.3(7) . . . . ?
O9 Mo1 O8 Mo3 -87.28(19) . . . . ?
O9 Mo10 O5 Mo12 -23.5(4) . . . . ?
O9 Mo10 O34 Mo8 14.3(4) . . . . ?
O10 Mo3 O11 Mo2 169.59(19) . . . . ?
O10 Mo3 O13 Mo4 -127.4(4) . . . . ?
O11 Mo2 O7 Mo1 71.90(18) . . . . ?
O11 Mo2 O28 Mo11 23.5(6) . . . . ?
O11 Mo3 O13 Mo4 126.6(4) . . . . ?
O12 Mo1 O8 Mo3 11.5(5) . . . . ?
O12 Mo1 O9 Mo10 -32.1(4) . . . . ?
O12 Mo12 O3 Mo11 -85.15(18) . . . . ?
O13 Mo3 O11 Mo2 -84.36(19) . . . . ?
O13 Mo4 O17 Mo7 11.6(5) . . . . ?
O13 Mo4 O18 Mo6 -27.2(4) . . . . ?
O14 Mo1 O8 Mo3 -1.60(16) . . . . ?
O14 Mo1 O9 Mo10 48.8(4) . . . . ?
O14 Mo2 O7 Mo1 -0.53(15) . . . . ?
O14 Mo2 O28 Mo11 52.9(3) . . . . ?
O14 Mo3 O11 Mo2 0.95(15) . . . . ?
O14 Mo3 O13 Mo4 51.3(4) . . . . ?
O14 Si1 O19 Mo4 -66.3(2) . . . . ?
O14 Si1 O19 Mo5 52.5(2) . . . . ?
O14 Si1 O19 Mo7 173.85(16) . . . . ?
O14 Si1 O25 Mo9 173.27(15) . . . . ?
O14 Si1 O25 Mo11 -68.1(2) . . . . ?
O14 Si1 O25 Mo12 54.0(2) . . . . ?
O14 Si1 O39 Mo6 52.0(2) . . . . ?
O14 Si1 O39 Mo8 173.32(16) . . . . ?
O14 Si1 O39 Mo10 -66.9(2) . . . . ?
O15 Mo4 O17 Mo7 171.2(2) . . . . ?
O15 Mo4 O18 Mo6 -128.2(4) . . . . ?
O16 Mo4 O17 Mo7 71.14(19) . . . . ?
O16 Mo4 O18 Mo6 25.2(6) . . . . ?
O16 Mo5 O27 Mo2 126.3(4) . . . . ?
O17 Mo4 O18 Mo6 128.8(4) . . . . ?
O17 Mo7 O22 Mo9 17.2(7) . . . . ?
O17 Mo7 O23 Mo5 72.82(18) . . . . ?
O18 Mo4 O17 Mo7 -84.8(2) . . . . ?
O18 Mo6 O2 Mo3 -29.7(4) . . . . ?
O18 Mo6 O38 Mo10 15.6(5) . . . . ?
O19 Mo4 O17 Mo7 -0.97(16) . . . . ?
O19 Mo4 O18 Mo6 54.2(4) . . . . ?
O19 Mo5 O16 Mo4 -0.01(16) . . . . ?
O19 Mo5 O27 Mo2 51.1(4) . . . . ?
O19 Mo7 O22 Mo9 50.7(4) . . . . ?
O19 Mo7 O23 Mo5 -0.98(15) . . . . ?
O19 Si1 O14 Mo1 173.12(16) . . . . ?
O19 Si1 O14 Mo2 -67.2(2) . . . . ?
O19 Si1 O14 Mo3 52.2(2) . . . . ?
O19 Si1 O25 Mo9 -66.6(2) . . . . ?
O19 Si1 O25 Mo11 52.1(2) . . . . ?
O19 Si1 O25 Mo12 174.13(16) . . . . ?
O19 Si1 O39 Mo6 -68.0(2) . . . . ?
O19 Si1 O39 Mo8 53.3(2) . . . . ?
O19 Si1 O39 Mo10 173.05(16) . . . . ?
O20 Mo7 O22 Mo9 -129.4(4) . . . . ?
O20 Mo7 O23 Mo5 169.58(19) . . . . ?
O21 Mo7 O22 Mo9 -32.3(4) . . . . ?
O21 Mo7 O23 Mo5 14.9(5) . . . . ?
O21 Mo8 O36 Mo6 -85.23(19) . . . . ?
O22 Mo7 O23 Mo5 -86.51(19) . . . . ?
O22 Mo9 O4 Mo12 12.4(4) . . . . ?
O22 Mo9 O35 Mo8 -30.7(4) . . . . ?
O23 Mo5 O16 Mo4 72.14(19) . . . . ?
O23 Mo5 O27 Mo2 19.5(6) . . . . ?
O23 Mo7 O22 Mo9 126.5(4) . . . . ?
O24 Mo9 O4 Mo12 167.89(19) . . . . ?
O24 Mo9 O35 Mo8 -127.8(4) . . . . ?
O25 Mo9 O4 Mo12 0.22(15) . . . . ?
O25 Mo9 O35 Mo8 50.9(4) . . . . ?
O25 Mo11 O31 Mo5 50.6(4) . . . . ?
O25 Mo11 O32 Mo9 -0.71(15) . . . . ?
O25 Mo12 O3 Mo11 -0.47(15) . . . . ?
O25 Mo12 O12 Mo1 55.2(3) . . . . ?
O25 Si1 O14 Mo1 -66.7(2) . . . . ?
O25 Si1 O14 Mo2 53.0(2) . . . . ?
O25 Si1 O14 Mo3 172.35(16) . . . . ?
O25 Si1 O19 Mo4 173.85(16) . . . . ?
O25 Si1 O19 Mo5 -67.3(2) . . . . ?
O25 Si1 O19 Mo7 54.0(2) . . . . ?
O25 Si1 O39 Mo6 171.83(16) . . . . ?
O25 Si1 O39 Mo8 -66.9(2) . . . . ?
O25 Si1 O39 Mo10 52.9(2) . . . . ?
O26 Mo2 O7 Mo1 168.34(18) . . . . ?
O26 Mo2 O28 Mo11 -128.9(4) . . . . ?
O27 Mo2 O7 Mo1 15.2(4) . . . . ?
O27 Mo2 O28 Mo11 -28.8(4) . . . . ?
O27 Mo5 O16 Mo4 -85.1(2) . . . . ?
O28 Mo2 O7 Mo1 -86.63(19) . . . . ?
O28 Mo11 O31 Mo5 -30.8(4) . . . . ?
O28 Mo11 O32 Mo9 14.5(4) . . . . ?
O29 Mo5 O16 Mo4 168.8(2) . . . . ?
O29 Mo5 O27 Mo2 -127.7(4) . . . . ?
O30 Mo11 O31 Mo5 -129.3(4) . . . . ?
O30 Mo11 O32 Mo9 167.23(18) . . . . ?
O31 Mo5 O16 Mo4 14.2(5) . . . . ?
O31 Mo5 O27 Mo2 -30.0(4) . . . . ?
O31 Mo11 O32 Mo9 -86.70(19) . . . . ?
O32 Mo9 O4 Mo12 72.68(18) . . . . ?
O32 Mo9 O35 Mo8 17.6(6) . . . . ?
O32 Mo11 O31 Mo5 126.1(4) . . . . ?
O33 Mo8 O21 Mo7 -130.1(4) . . . . ?
O33 Mo8 O36 Mo6 168.45(18) . . . . ?
O34 Mo8 O21 Mo7 18.4(6) . . . . ?
O34 Mo8 O36 Mo6 73.47(18) . . . . ?
O34 Mo10 O5 Mo12 133.7(4) . . . . ?
O35 Mo8 O21 Mo7 -32.3(4) . . . . ?
O35 Mo8 O36 Mo6 15.9(4) . . . . ?
O35 Mo9 O4 Mo12 -85.65(19) . . . . ?
O36 Mo6 O2 Mo3 20.9(7) . . . . ?
O36 Mo6 O38 Mo10 72.95(18) . . . . ?
O36 Mo8 O21 Mo7 124.6(4) . . . . ?
O37 Mo6 O2 Mo3 -127.6(4) . . . . ?
O37 Mo6 O38 Mo10 167.82(19) . . . . ?
O38 Mo6 O2 Mo3 127.7(4) . . . . ?
O38 Mo10 O5 Mo12 29.2(6) . . . . ?
O38 Mo10 O34 Mo8 72.09(17) . . . . ?
O39 Mo6 O2 Mo3 51.9(4) . . . . ?
O39 Mo6 O38 Mo10 0.05(16) . . . . ?
O39 Mo8 O21 Mo7 49.3(4) . . . . ?
O39 Mo8 O36 Mo6 0.36(15) . . . . ?
O39 Mo10 O5 Mo12 58.6(4) . . . . ?
O39 Mo10 O34 Mo8 -0.22(15) . . . . ?
O39 Si1 O14 Mo1 53.5(2) . . . . ?
O39 Si1 O14 Mo2 173.12(15) . . . . ?
O39 Si1 O14 Mo3 -67.5(2) . . . . ?
O39 Si1 O19 Mo4 53.6(2) . . . . ?
O39 Si1 O19 Mo5 172.43(16) . . . . ?
O39 Si1 O19 Mo7 -66.2(2) . . . . ?
O39 Si1 O25 Mo9 53.3(2) . . . . ?
O39 Si1 O25 Mo11 171.94(16) . . . . ?
O39 Si1 O25 Mo12 -66.0(2) . . . . ?
O40 Mo10 O5 Mo12 -122.6(4) . . . . ?
O40 Mo10 O34 Mo8 172.03(18) . . . . ?
N1 N2 C6 N3 -2.1(6) . . . . ?
N1 N2 C6 C5 171.2(4) . . . . ?
N2 N1 C7 N3 -0.2(6) . . . . ?
N3 C8 C9 C10 -168.4(5) . . . . ?
N4 C1 C2 C5 -1.0(8) . . . . ?
N4 C3 C4 C5 -1.3(8) . . . . ?
N5 C13 C25 N6 -6(3) . . . . ?
N5 C13A N6A C25A 9(3) . . . . ?
N5 C11A C25A N6A 0(2) . . . . ?
N7 N8 C19 N9 0.3(5) . . . . ?
N7 C18 C26 C15 -19.4(6) . . . . ?
N7 C18 C26 C16 156.8(5) . . . . ?
N8 N7 C18 N9 -0.5(5) . . . . ?
N8 N7 C18 C26 -179.3(4) . . . . ?
N9 C18 C26 C15 162.1(5) . . . . ?
N9 C18 C26 C16 -21.7(7) . . . . ?
N9 C20 C21 C22 166.2(4) . . . . ?
N10 C14 C15 C26 -0.3(8) . . . . ?
N12 C12 C23 N11 -2.2(7) . . . . ?
C1 N4 C3 C4 1.9(8) . . . . ?
C1 C2 C5 C4 1.6(7) . . . . ?
C1 C2 C5 C6 -178.8(5) . . . . ?
C2 C5 C6 N2 -54.6(7) . . . . ?
C2 C5 C6 N3 117.5(6) . . . . ?
C3 N4 C1 C2 -0.8(8) . . . . ?
C3 C4 C5 C2 -0.6(7) . . . . ?
C3 C4 C5 C6 179.9(5) . . . . ?
C4 C5 C6 N2 124.9(6) . . . . ?
C4 C5 C6 N3 -63.0(8) . . . . ?
C6 N3 C7 N1 -1.0(6) . . . . ?
C6 N3 C8 C9 157.0(5) . . . . ?
C7 N1 N2 C6 1.4(6) . . . . ?
C7 N3 C6 N2 1.9(6) . . . . ?
C7 N3 C6 C5 -171.1(5) . . . . ?
C7 N3 C8 C9 -28.0(10) . . . . ?
C8 N3 C6 N2 177.8(6) . . . . ?
C8 N3 C6 C5 4.9(9) . . . . ?
C8 N3 C7 N1 -176.8(6) . . . . ?
C8 C9 C10 N5 -179.3(5) . . . . ?
C10 N5 C11 N6 179.7(11) . . . . ?
C10 N5 C13 C25 -177.3(19) . . . . ?
C10 N5 C13A N6A 178.8(13) . . . . ?
C10 N5 C11A C25A 178.1(14) . . . . ?
C11 N5 C10 C9 75(2) . . . . ?
C11 N5 C13 C25 8(3) . . . . ?
C11 N6 C25 C13 1(3) . . . . ?
C12 N12 C24 N11 -2.4(6) . . . . ?
C13 N5 C10 C9 -97.0(16) . . . . ?
C13 N5 C11 N6 -7(3) . . . . ?
C14 N10 C17 C16 -1.4(8) . . . . ?
C14 C15 C26 C16 -0.8(7) . . . . ?
C14 C15 C26 C18 175.6(5) . . . . ?
C17 N10 C14 C15 1.5(8) . . . . ?
C17 C16 C26 C15 0.9(7) . . . . ?
C17 C16 C26 C18 -175.2(5) . . . . ?
C18 N7 N8 Co1 -179.2(3) . . . . ?
C18 N7 N8 C19 0.1(5) . . . . ?
C18 N9 C19 N8 -0.6(5) . . . . ?
C18 N9 C20 C21 -147.5(5) . . . . ?
C19 N9 C18 N7 0.7(5) . . . . ?
C19 N9 C18 C26 179.3(4) . . . . ?
C19 N9 C20 C21 28.9(6) . . . . ?
C20 N9 C18 N7 177.7(4) . . . . ?
C20 N9 C18 C26 -3.6(8) . . . . ?
C20 N9 C19 N8 -177.7(4) . . . . ?
C20 C21 C22 N11 169.9(4) . . . . ?
C22 N11 C23 C12 -169.1(5) . . . . ?
C22 N11 C24 N12 171.4(5) . . . . ?
C23 N11 C22 C21 75.8(7) . . . . ?
C23 N11 C24 N12 0.9(6) . . . . ?
C24 N11 C22 C21 -92.8(6) . . . . ?
C24 N11 C23 C12 0.9(7) . . . . ?
C24 N12 C12 C23 2.9(7) . . . . ?
C25 N6 C11 N5 4(3) . . . . ?
C26 C16 C17 N10 0.2(8) . . . . ?
C13A N5 C10 C9 -106(2) . . . . ?
C13A N5 C11A C25A 5(3) . . . . ?
C13A N6A C25A C11A -6(2) . . . . ?
C11A N5 C10 C9 83.1(16) . . . . ?
C11A N5 C13A N6A -9(3) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc27whbz
_database_code_depnum_ccdc_archive 'CCDC 2082001'
_audit_update_record             
;
2021-11-30 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_audit_creation_date             2021-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H40 Co3 Mo6 N12 O30 Te, 2(H2 O)'
_chemical_formula_sum            'C26 H44 Co3 Mo6 N12 O32 Te'
_chemical_formula_weight         1916.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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                   13.7397(9)
_cell_length_b                   10.2909(7)
_cell_length_c                   17.8945(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.2350(10)
_cell_angle_gamma                90
_cell_volume                     2441.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4489
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.178
_exptl_absorpt_correction_T_max  0.621
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0615 before and 0.0317 after correction.
The Ratio of minimum to maximum transmission is 0.8371.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.608
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1850
_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  0.0417
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17439
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.349
_diffrn_reflns_theta_min         1.536
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_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                4774
_reflns_number_total             6075
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6075
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.015
_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)+(0.0273P)²+0.1559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0661
_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,H) groups
2. Restrained distances
 H1WA-O1W = O1W-H1WB
 0.85 with sigma of 0.02
 H2WB-O2W = O2W-H2WA
 0.85 with sigma of 0.02
 H3WA-O3W = O3W-H3WB
 0.85 with sigma of 0.02
 H4WB-O4W = O4W-H4WA
 0.85 with sigma of 0.02
 H1WA-H1WB = H4WA-H4WB = H3WA-H3WB = H2WA-H2WB
 1.45 with sigma of 0.02
 H1WA_$1-H2WB
 2.2 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13)
;
_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 1.000000 1.000000 0.500000 0.00986(7) Uani 1 2 d S . P . .
Mo1 Mo 0.81076(2) 0.98825(3) 0.34368(2) 0.01285(7) Uani 1 1 d . . . . .
Mo2 Mo 0.76611(2) 0.96797(3) 0.51359(2) 0.01221(7) Uani 1 1 d . . . . .
Mo3 Mo 0.95473(2) 0.97578(3) 0.67049(2) 0.01334(7) Uani 1 1 d . . . . .
Co1 Co 0.75524(4) 0.76717(5) 0.16580(3) 0.01629(11) Uani 1 1 d . . . . .
Co2 Co 0.000000 0.000000 0.000000 0.01900(16) Uani 1 2 d S . P . .
O1 O 0.79124(18) 0.8703(3) 0.27236(13) 0.0215(6) Uani 1 1 d . . . . .
O1W O 0.8410(2) 0.9114(3) 0.13537(17) 0.0304(7) Uani 1 1 d D . . . .
H1WA H 0.9048(16) 0.892(4) 0.153(2) 0.046 Uiso 1 1 d D U . . .
H1WB H 0.834(3) 0.995(2) 0.145(3) 0.046 Uiso 1 1 d D U . . .
O2 O 0.71511(18) 1.0971(3) 0.31369(14) 0.0225(6) Uani 1 1 d . . . . .
O2W O -0.0073(2) 0.1490(3) -0.08298(16) 0.0287(6) Uani 1 1 d D . . . .
H2WA H 0.019(3) 0.219(3) -0.065(2) 0.043 Uiso 1 1 d D U . . .
H2WB H -0.0490(17) 0.147(4) -0.1265(13) 0.043 Uiso 1 1 d D U . . .
O3 O 0.75995(17) 0.8868(2) 0.41572(12) 0.0150(5) Uani 1 1 d . . . . .
O3W O 0.0141(2) 0.1375(3) 0.09154(17) 0.0305(7) Uani 1 1 d D . . . .
H3WA H 0.024(3) 0.217(2) 0.081(2) 0.046 Uiso 1 1 d D U . . .
H3WB H -0.029(3) 0.129(4) 0.117(2) 0.046 Uiso 1 1 d D U . . .
O4 O 0.96716(16) 0.9043(2) 0.40394(12) 0.0118(5) Uani 1 1 d . . . . .
O5 O 1.06899(16) 1.1193(2) 0.44945(12) 0.0130(5) Uani 1 1 d . . . . .
O6 O 0.86978(16) 1.0814(2) 0.46005(12) 0.0120(5) Uani 1 1 d . . . . .
O7 O 0.72954(18) 0.8340(2) 0.55906(13) 0.0179(5) Uani 1 1 d . . . . .
O8 O 0.66290(19) 1.0651(3) 0.48650(14) 0.0226(6) Uani 1 1 d . . . . .
O9 O 0.83734(17) 1.0616(2) 0.60490(13) 0.0157(5) Uani 1 1 d . . . . .
O10 O 1.08807(17) 0.9056(2) 0.68730(13) 0.0170(5) Uani 1 1 d . . . . .
O11 O 0.97233(19) 1.0824(3) 0.74621(14) 0.0245(6) Uani 1 1 d . . . . .
O12 O 0.89399(18) 0.8428(3) 0.69657(14) 0.0205(6) Uani 1 1 d . . . . .
N1 N 0.6842(2) 0.6188(3) 0.20567(17) 0.0210(7) Uani 1 1 d . . . . .
N2 N 0.5758(2) 0.4631(3) 0.20929(18) 0.0217(7) Uani 1 1 d . . . . .
N3 N 0.5478(2) 0.0771(3) 0.10836(17) 0.0203(7) Uani 1 1 d . . . . .
N4 N 0.6303(2) -0.1066(3) 0.12616(17) 0.0200(7) Uani 1 1 d . . . . .
N5 N 0.5292(2) -0.1347(3) 0.09694(17) 0.0212(7) Uani 1 1 d . . . . .
N6 N 0.1587(2) -0.0122(3) 0.02509(18) 0.0208(7) Uani 1 1 d . . . . .
C1 C 0.7298(3) 0.5279(4) 0.2599(2) 0.0261(9) Uani 1 1 d . . . . .
H1 H 0.796006 0.532242 0.290360 0.031 Uiso 1 1 calc R U . . .
C2 C 0.5912(3) 0.5759(4) 0.1764(2) 0.0224(8) Uani 1 1 d . . . . .
H2 H 0.542775 0.618279 0.137943 0.027 Uiso 1 1 calc R U . . .
C3 C 0.6641(3) 0.4314(4) 0.2624(2) 0.0266(9) Uani 1 1 d . . . . .
H3 H 0.676327 0.358174 0.293949 0.032 Uiso 1 1 calc R U . . .
C4 C 0.4804(3) 0.3937(4) 0.1943(2) 0.0252(9) Uani 1 1 d . . . . .
H4A H 0.434741 0.427529 0.147422 0.030 Uiso 1 1 calc R U . . .
H4B H 0.450106 0.408302 0.236755 0.030 Uiso 1 1 calc R U . . .
C5 C 0.4944(3) 0.2489(4) 0.1850(2) 0.0251(9) Uani 1 1 d . . . . .
H5A H 0.430405 0.205147 0.179690 0.030 Uiso 1 1 calc R U . . .
H5B H 0.541743 0.215682 0.231222 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5334(3) 0.2186(4) 0.1145(2) 0.0234(8) Uani 1 1 d . . . . .
H6A H 0.485549 0.249770 0.067981 0.028 Uiso 1 1 calc R U . . .
H6B H 0.597030 0.262978 0.119239 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6382(3) 0.0199(4) 0.1321(2) 0.0221(8) Uani 1 1 d . . . . .
H7 H 0.698678 0.064357 0.150459 0.027 Uiso 1 1 calc R U . . .
C8 C 0.4803(3) -0.0235(3) 0.08689(19) 0.0171(8) Uani 1 1 d . . . . .
C9 C 0.3696(3) -0.0157(4) 0.0611(2) 0.0175(7) Uani 1 1 d . . . . .
C10 C 0.3142(3) -0.1301(4) 0.0473(2) 0.0244(8) Uani 1 1 d . . . . .
H10 H 0.347015 -0.209736 0.049935 0.029 Uiso 1 1 calc R U . . .
C11 C 0.2106(3) -0.1251(4) 0.0297(2) 0.0254(9) Uani 1 1 d . . . . .
H11 H 0.174627 -0.202603 0.020571 0.030 Uiso 1 1 calc R U . . .
C12 C 0.2123(3) 0.0978(4) 0.0360(2) 0.0247(9) Uani 1 1 d . . . . .
H12 H 0.178004 0.176515 0.032181 0.030 Uiso 1 1 calc R U . . .
C13 C 0.3159(3) 0.0998(4) 0.0528(2) 0.0233(8) Uani 1 1 d . . . . .
H13 H 0.349924 0.178742 0.058518 0.028 Uiso 1 1 calc R U . . .
O4W O 0.8455(2) 0.1837(3) 0.15985(16) 0.0348(7) Uani 1 1 d D . . . .
H4WA H 0.870(3) 0.185(4) 0.2078(11) 0.052 Uiso 1 1 d D U . . .
H4WB H 0.827(3) 0.252(3) 0.136(2) 0.052 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O4 1.929(2) 3_776 ?
Te1 O4 1.929(2) . ?
Te1 O5 1.917(2) . ?
Te1 O5 1.917(2) 3_776 ?
Te1 O6 1.934(2) 3_776 ?
Te1 O6 1.934(2) . ?
Mo1 O1 1.730(2) . ?
Mo1 O2 1.703(2) . ?
Mo1 O3 1.927(2) . ?
Mo1 O4 2.304(2) . ?
Mo1 O6 2.242(2) . ?
Mo1 O10 1.959(2) 3_776 ?
Mo2 O3 1.922(2) . ?
Mo2 O5 2.364(2) 3_776 ?
Mo2 O6 2.242(2) . ?
Mo2 O7 1.741(2) . ?
Mo2 O8 1.698(3) . ?
Mo2 O9 1.927(2) . ?
Mo3 O4 2.281(2) 3_776 ?
Mo3 O5 2.303(2) 3_776 ?
Mo3 O9 1.940(2) . ?
Mo3 O10 1.918(2) . ?
Mo3 O11 1.711(3) . ?
Mo3 O12 1.730(2) . ?
Co1 O1 2.124(2) . ?
Co1 O1W 2.056(3) . ?
Co1 O7 2.122(2) 4_575 ?
Co1 O12 2.160(2) 4_575 ?
Co1 N1 2.039(3) . ?
Co1 N4 2.121(3) 1_565 ?
Co2 O2W 2.119(3) . ?
Co2 O2W 2.119(3) 3 ?
Co2 O3W 2.135(3) 3 ?
Co2 O3W 2.135(3) . ?
Co2 N6 2.111(3) . ?
Co2 N6 2.111(3) 3 ?
O1W H1WA 0.874(17) . ?
O1W H1WB 0.884(18) . ?
O2W H2WA 0.834(18) . ?
O2W H2WB 0.837(18) . ?
O3W H3WA 0.864(18) . ?
O3W H3WB 0.838(18) . ?
N1 C1 1.375(5) . ?
N1 C2 1.324(4) . ?
N2 C2 1.343(5) . ?
N2 C3 1.370(5) . ?
N2 C4 1.454(5) . ?
N3 C6 1.478(5) . ?
N3 C7 1.338(5) . ?
N3 C8 1.375(4) . ?
N4 N5 1.379(4) . ?
N4 C7 1.309(5) . ?
N5 C8 1.316(5) . ?
N6 C11 1.354(5) . ?
N6 C12 1.337(5) . ?
C1 H1 0.9300 . ?
C1 C3 1.351(5) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.517(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.527(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9300 . ?
C8 C9 1.472(5) . ?
C9 C10 1.388(5) . ?
C9 C13 1.386(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.375(5) . ?
C13 H13 0.9300 . ?
O4W H4WA 0.836(18) . ?
O4W H4WB 0.830(18) . ?

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 Te1 O4 180.0 . 3_776 ?
O4 Te1 O6 94.89(9) . 3_776 ?
O4 Te1 O6 94.89(9) 3_776 . ?
O4 Te1 O6 85.11(9) 3_776 3_776 ?
O4 Te1 O6 85.11(9) . . ?
O5 Te1 O4 86.30(10) 3_776 3_776 ?
O5 Te1 O4 93.70(10) . 3_776 ?
O5 Te1 O4 93.70(10) 3_776 . ?
O5 Te1 O4 86.30(9) . . ?
O5 Te1 O5 180.0 . 3_776 ?
O5 Te1 O6 85.85(9) . 3_776 ?
O5 Te1 O6 94.15(9) . . ?
O5 Te1 O6 94.15(9) 3_776 3_776 ?
O5 Te1 O6 85.85(9) 3_776 . ?
O6 Te1 O6 180.0 3_776 . ?
O1 Mo1 O3 95.75(11) . . ?
O1 Mo1 O4 91.53(10) . . ?
O1 Mo1 O6 158.94(10) . . ?
O1 Mo1 O10 99.58(11) . 3_776 ?
O2 Mo1 O1 105.78(12) . . ?
O2 Mo1 O3 100.49(11) . . ?
O2 Mo1 O4 160.37(11) . . ?
O2 Mo1 O6 94.14(10) . . ?
O2 Mo1 O10 95.18(11) . 3_776 ?
O3 Mo1 O4 86.61(9) . . ?
O3 Mo1 O6 73.52(9) . . ?
O3 Mo1 O10 154.19(9) . 3_776 ?
O6 Mo1 O4 70.15(8) . . ?
O10 Mo1 O4 72.41(9) 3_776 . ?
O10 Mo1 O6 85.08(9) 3_776 . ?
O3 Mo2 O5 84.22(9) . 3_776 ?
O3 Mo2 O6 73.60(9) . . ?
O3 Mo2 O9 151.72(10) . . ?
O6 Mo2 O5 69.36(8) . 3_776 ?
O7 Mo2 O3 97.62(10) . . ?
O7 Mo2 O5 86.65(10) . 3_776 ?
O7 Mo2 O6 154.94(10) . . ?
O7 Mo2 O9 98.29(10) . . ?
O8 Mo2 O3 99.34(11) . . ?
O8 Mo2 O5 166.02(11) . 3_776 ?
O8 Mo2 O6 98.52(10) . . ?
O8 Mo2 O7 106.13(12) . . ?
O8 Mo2 O9 98.50(11) . . ?
O9 Mo2 O5 73.55(9) . 3_776 ?
O9 Mo2 O6 82.19(9) . . ?
O4 Mo3 O5 70.04(8) 3_776 3_776 ?
O9 Mo3 O4 81.05(9) . 3_776 ?
O9 Mo3 O5 74.80(9) . 3_776 ?
O10 Mo3 O4 73.66(9) . 3_776 ?
O10 Mo3 O5 83.20(9) . 3_776 ?
O10 Mo3 O9 150.95(9) . . ?
O11 Mo3 O4 97.18(11) . 3_776 ?
O11 Mo3 O5 165.18(11) . 3_776 ?
O11 Mo3 O9 96.28(11) . . ?
O11 Mo3 O10 100.77(11) . . ?
O11 Mo3 O12 105.77(12) . . ?
O12 Mo3 O4 156.97(10) . 3_776 ?
O12 Mo3 O5 87.43(10) . 3_776 ?
O12 Mo3 O9 98.05(11) . . ?
O12 Mo3 O10 99.70(11) . . ?
O1 Co1 O12 92.93(10) . 4_575 ?
O1W Co1 O1 82.10(11) . . ?
O1W Co1 O7 95.00(11) . 4_575 ?
O1W Co1 O12 85.23(11) . 4_575 ?
O1W Co1 N4 86.52(12) . 1_565 ?
O7 Co1 O1 176.12(9) 4_575 . ?
O7 Co1 O12 84.24(9) 4_575 4_575 ?
N1 Co1 O1 94.59(11) . . ?
N1 Co1 O1W 173.55(13) . . ?
N1 Co1 O7 88.05(11) . 4_575 ?
N1 Co1 O12 89.44(11) . 4_575 ?
N1 Co1 N4 98.95(12) . 1_565 ?
N4 Co1 O1 88.36(11) 1_565 . ?
N4 Co1 O7 94.05(10) 1_565 4_575 ?
N4 Co1 O12 171.39(11) 1_565 4_575 ?
O2W Co2 O2W 180.0 3 . ?
O2W Co2 O3W 92.06(11) . . ?
O2W Co2 O3W 87.94(11) . 3 ?
O2W Co2 O3W 92.06(11) 3 3 ?
O2W Co2 O3W 87.94(11) 3 . ?
O3W Co2 O3W 180.0 3 . ?
N6 Co2 O2W 87.23(12) 3 . ?
N6 Co2 O2W 92.77(12) . . ?
N6 Co2 O2W 92.77(12) 3 3 ?
N6 Co2 O2W 87.23(12) . 3 ?
N6 Co2 O3W 90.23(12) 3 . ?
N6 Co2 O3W 89.77(12) 3 3 ?
N6 Co2 O3W 89.78(12) . . ?
N6 Co2 O3W 90.23(12) . 3 ?
N6 Co2 N6 180.0 3 . ?
Mo1 O1 Co1 165.25(16) . . ?
Co1 O1W H1WA 109(3) . . ?
Co1 O1W H1WB 123(3) . . ?
H1WA O1W H1WB 108(3) . . ?
Co2 O2W H2WA 115(3) . . ?
Co2 O2W H2WB 122(3) . . ?
H2WA O2W H2WB 120(3) . . ?
Mo2 O3 Mo1 115.92(12) . . ?
Co2 O3W H3WA 116(3) . . ?
Co2 O3W H3WB 114(3) . . ?
H3WA O3W H3WB 114(3) . . ?
Te1 O4 Mo1 101.33(9) . . ?
Te1 O4 Mo3 102.01(10) . 3_776 ?
Mo3 O4 Mo1 92.74(8) 3_776 . ?
Te1 O5 Mo2 100.44(9) . 3_776 ?
Te1 O5 Mo3 101.62(10) . 3_776 ?
Mo3 O5 Mo2 89.42(8) 3_776 3_776 ?
Te1 O6 Mo1 103.41(9) . . ?
Te1 O6 Mo2 104.27(10) . . ?
Mo1 O6 Mo2 93.38(8) . . ?
Mo2 O7 Co1 144.00(13) . 4_576 ?
Mo2 O9 Mo3 116.22(12) . . ?
Mo3 O10 Mo1 117.74(12) . 3_776 ?
Mo3 O12 Co1 143.29(14) . 4_576 ?
C1 N1 Co1 125.8(3) . . ?
C2 N1 Co1 127.8(3) . . ?
C2 N1 C1 105.5(3) . . ?
C2 N2 C3 107.3(3) . . ?
C2 N2 C4 125.5(3) . . ?
C3 N2 C4 127.0(3) . . ?
C7 N3 C6 122.7(3) . . ?
C7 N3 C8 105.0(3) . . ?
C8 N3 C6 132.0(3) . . ?
N5 N4 Co1 130.1(2) . 1_545 ?
C7 N4 Co1 122.7(3) . 1_545 ?
C7 N4 N5 107.0(3) . . ?
C8 N5 N4 107.2(3) . . ?
C11 N6 Co2 124.2(3) . . ?
C12 N6 Co2 118.6(3) . . ?
C12 N6 C11 117.2(3) . . ?
N1 C1 H1 125.1 . . ?
C3 C1 N1 109.8(3) . . ?
C3 C1 H1 125.1 . . ?
N1 C2 N2 111.2(3) . . ?
N1 C2 H2 124.4 . . ?
N2 C2 H2 124.4 . . ?
N2 C3 H3 126.9 . . ?
C1 C3 N2 106.3(4) . . ?
C1 C3 H3 126.9 . . ?
N2 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
N2 C4 C5 111.6(3) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C4 C5 C6 111.9(3) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
N3 C6 C5 110.2(3) . . ?
N3 C6 H6A 109.6 . . ?
N3 C6 H6B 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N3 C7 H7 124.4 . . ?
N4 C7 N3 111.2(3) . . ?
N4 C7 H7 124.4 . . ?
N3 C8 C9 127.8(3) . . ?
N5 C8 N3 109.5(3) . . ?
N5 C8 C9 122.6(3) . . ?
C10 C9 C8 118.9(3) . . ?
C13 C9 C8 123.9(3) . . ?
C13 C9 C10 117.2(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
N6 C11 C10 122.9(4) . . ?
N6 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
N6 C12 H12 118.6 . . ?
N6 C12 C13 122.9(4) . . ?
C13 C12 H12 118.6 . . ?
C9 C13 H13 119.9 . . ?
C12 C13 C9 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
H4WA O4W H4WB 120(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA O2W 0.874(17) 2.16(3) 2.759(4) 126(3) 3_665 yes
O1W H1WA O11 0.874(17) 2.14(3) 2.866(4) 140(3) 3_776 yes
O1W H1WB O4W 0.884(18) 1.96(2) 2.834(4) 168(4) 1_565 yes
O2W H2WA O5 0.834(18) 1.79(2) 2.608(4) 166(4) 4_475 yes
O3W H3WA O4 0.864(18) 1.94(3) 2.756(4) 156(4) 2_645 yes
O3W H3WB O4W 0.838(18) 2.14(3) 2.928(4) 156(4) 1_455 yes
O4W H4WA O10 0.836(18) 2.04(2) 2.801(4) 151(4) 3_766 yes
O4W H4WB O9 0.830(18) 2.01(3) 2.792(4) 157(4) 4_575 yes

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
Co1 N1 C1 C3 -169.1(3) . . . . ?
Co1 N1 C2 N2 169.2(2) . . . . ?
Co1 N4 N5 C8 174.5(2) 1_545 . . . ?
Co1 N4 C7 N3 -175.3(2) 1_545 . . . ?
Co2 N6 C11 C10 -179.0(3) . . . . ?
Co2 N6 C12 C13 179.9(3) . . . . ?
O2 Mo1 O1 Co1 37.1(6) . . . . ?
O3 Mo1 O1 Co1 139.7(5) . . . . ?
O3 Mo2 O7 Co1 141.7(2) . . . 4_576 ?
O4 Mo1 O1 Co1 -133.5(5) . . . . ?
O4 Mo3 O12 Co1 -69.0(4) 3_776 . . 4_576 ?
O5 Mo2 O7 Co1 58.0(2) 3_776 . . 4_576 ?
O5 Mo3 O12 Co1 -57.2(2) 3_776 . . 4_576 ?
O6 Mo1 O1 Co1 -162.4(4) . . . . ?
O6 Mo2 O7 Co1 74.4(3) . . . 4_576 ?
O8 Mo2 O7 Co1 -116.3(2) . . . 4_576 ?
O9 Mo2 O7 Co1 -14.9(2) . . . 4_576 ?
O9 Mo3 O12 Co1 17.0(2) . . . 4_576 ?
O10 Mo1 O1 Co1 -61.1(6) 3_776 . . . ?
O10 Mo3 O12 Co1 -139.9(2) . . . 4_576 ?
O11 Mo3 O12 Co1 115.9(2) . . . 4_576 ?
N1 C1 C3 N2 -0.4(5) . . . . ?
N2 C4 C5 C6 -63.9(4) . . . . ?
N3 C8 C9 C10 -175.3(3) . . . . ?
N3 C8 C9 C13 1.6(6) . . . . ?
N4 N5 C8 N3 0.6(4) . . . . ?
N4 N5 C8 C9 -176.0(3) . . . . ?
N5 N4 C7 N3 0.0(4) . . . . ?
N5 C8 C9 C10 0.5(5) . . . . ?
N5 C8 C9 C13 177.5(4) . . . . ?
N6 C12 C13 C9 -1.8(6) . . . . ?
C1 N1 C2 N2 0.1(4) . . . . ?
C2 N1 C1 C3 0.2(4) . . . . ?
C2 N2 C3 C1 0.5(4) . . . . ?
C2 N2 C4 C5 136.4(4) . . . . ?
C3 N2 C2 N1 -0.4(4) . . . . ?
C3 N2 C4 C5 -48.2(5) . . . . ?
C4 N2 C2 N1 175.8(3) . . . . ?
C4 N2 C3 C1 -175.6(3) . . . . ?
C4 C5 C6 N3 179.0(3) . . . . ?
C6 N3 C7 N4 175.1(3) . . . . ?
C6 N3 C8 N5 -174.6(3) . . . . ?
C6 N3 C8 C9 1.7(6) . . . . ?
C7 N3 C6 C5 -100.1(4) . . . . ?
C7 N3 C8 N5 -0.6(4) . . . . ?
C7 N3 C8 C9 175.7(3) . . . . ?
C7 N4 N5 C8 -0.3(4) . . . . ?
C8 N3 C6 C5 73.0(5) . . . . ?
C8 N3 C7 N4 0.4(4) . . . . ?
C8 C9 C10 C11 174.3(3) . . . . ?
C8 C9 C13 C12 -173.3(3) . . . . ?
C9 C10 C11 N6 -0.1(6) . . . . ?
C10 C9 C13 C12 3.7(6) . . . . ?
C11 N6 C12 C13 -1.2(6) . . . . ?
C12 N6 C11 C10 2.1(6) . . . . ?
C13 C9 C10 C11 -2.8(6) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_CCDC2
_audit_block_doi                 10.5517/ccdc.csd.cc280xv2
_database_code_depnum_ccdc_archive 'CCDC 2086264'
_audit_update_record             
;
2021-11-30 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_audit_creation_date             2021-11-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H70 Cu5 Mo22 N24 O83 P2, 6(H2 O)'
_chemical_formula_sum            'C52 H82 Cu5 Mo22 N24 O89 P2'
_chemical_formula_weight         4957.73
_chemical_absolute_configuration ad
_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'
P P 0.1023 0.0942 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   23.2769(7)
_cell_length_b                   13.9736(4)
_cell_length_c                   19.3429(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6291.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.277
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.075
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0850 before and 0.0363 after correction.
The Ratio of minimum to maximum transmission is 0.7711.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.617
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4746
_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  0.0440
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45825
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.480
_diffrn_reflns_theta_min         1.700
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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         0.816
_reflns_Friedel_fraction_full    0.888
_reflns_Friedel_fraction_max     0.863
_reflns_number_gt                12576
_reflns_number_total             14836
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.703
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.178
_refine_ls_abs_structure_details 
;
 Flack x determined using 4905 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         14836
_refine_ls_number_restraints     199
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0673P)²+2.3720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1173
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N11A-C25A
 2.4 with sigma of 0.02
 N5A-C25A = C25A-N11A
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O47) \\sim Ueq, Uanis(O45) \\sim Ueq, Uanis(O46) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O46) \\sim Ueq, Uanis(O45) \\sim Ueq, Uanis(O47) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(N5) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C11A) \\sim Ueq,
Uanis(N5A) \\sim Ueq, Uanis(C23A) \\sim Ueq, Uanis(N11A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C25A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Rigid body (RIGU) restrains
 N5, N5A, N11, N11A, C3, C3A, C11, C11A, C21, C23, C23A, C25, C25A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cu3, O45, O46, O47
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(H21C)=Sof(H21D)=Sof(C25A)=Sof(H25A)=
 Sof(N5A)=Sof(C23A)=Sof(H23A)=Sof(C3A)=Sof(H3AA)=Sof(N11A)=1-FVAR(1)
 Sof(N5)=Sof(C23)=Sof(H23)=Sof(C3)=Sof(H3A)=Sof(N11)=Sof(C25)=Sof(H25)=
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H21A)=Sof(H21B)=FVAR(1)
 Fixed Sof: Cu3(0.5) O45(0.5) H45A(0.5) H45B(0.5) O46(0.5) H46A(0.5) H46B(0.5)
 O47(0.5) H47A(0.5) H47B(0.5)
6.a Riding coordinates:
 O30(H30A,H30B), O45(H45A,H45B), O46(H46A,H46B), O47(H47A,H47B), O41(H41A,
 H41B), O43(H43A,H43B), O44(H44A,H44B)
6.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C11A(H11C,H11D), C13(H13A,H13B), C14(H14A,H14B),
 C20(H20A,H20B), C21(H21A,H21B), C21(H21C,H21D)
6.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C23(H23), C3(H3A), C25(H25), N9(H9), C2(H2), C5(H5), C6(H6), C7(H7),
 C10(H10), C12(H12), C15(H15), C17(H17), C18(H18), C19(H19), C22(H22), C24(H24),
  C25A(H25A), C23A(H23A), C3A(H3AA), C26(H26)
6.d Fitted pentagon refined as free rotating group:
 N5(C23,C3,N11,C25), C25A(N5A,C23A,C3A,N11A)
;
_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
Mo1 Mo 0.38657(4) 0.76330(6) 0.46674(5) 0.0240(2) Uani 1 1 d . . . . .
Mo2 Mo 0.63873(5) 0.80952(8) 0.37317(6) 0.0331(2) Uani 1 1 d . . . . .
Mo3 Mo 0.58145(5) 0.59345(7) 0.64033(6) 0.0304(2) Uani 1 1 d . . . . .
Mo4 Mo 0.54149(4) 0.63052(7) 0.32720(5) 0.0263(2) Uani 1 1 d . . . . .
Mo5 Mo 0.62357(5) 0.92059(8) 0.54685(7) 0.0399(3) Uani 1 1 d . . . . .
Mo6 Mo 0.49684(4) 0.86116(7) 0.34497(5) 0.0274(2) Uani 1 1 d . . . . .
Mo7 Mo 0.48094(5) 0.96282(7) 0.52176(6) 0.0330(3) Uani 1 1 d . . . . .
Mo8 Mo 0.42517(4) 0.63360(7) 0.60734(5) 0.0265(2) Uani 1 1 d . . . . .
Mo9 Mo 0.68359(4) 0.67355(8) 0.52768(6) 0.0331(2) Uani 1 1 d . . . . .
Mo10 Mo 0.52425(5) 0.83410(7) 0.66210(6) 0.0310(2) Uani 1 1 d . . . . .
Mo11 Mo 0.58772(4) 0.49435(7) 0.47693(6) 0.0285(2) Uani 1 1 d . . . . .
Cu1 Cu 0.29951(6) 0.58718(10) 0.40959(7) 0.0243(3) Uani 1 1 d . . . . .
Cu2 Cu 0.44129(6) 0.54764(9) 0.45293(7) 0.0222(3) Uani 1 1 d . . . . .
Cu3 Cu 0.6494(2) 0.1609(4) 0.3169(3) 0.0766(14) Uani 0.5 1 d . . P . .
P1 P 0.53382(12) 0.72942(19) 0.49577(15) 0.0184(5) Uani 1 1 d . . . . .
O1 O 0.3752(3) 0.6376(5) 0.4368(4) 0.0210(15) Uani 1 1 d . . . . .
O2 O 0.6752(4) 0.7273(7) 0.4339(5) 0.039(2) Uani 1 1 d . . . . .
O3 O 0.5946(4) 0.9093(6) 0.6355(5) 0.040(2) Uani 1 1 d . . . . .
O4 O 0.5126(3) 0.4819(5) 0.4779(4) 0.0267(17) Uani 1 1 d . . . . .
O5 O 0.4838(4) 0.9440(6) 0.6186(5) 0.037(2) Uani 1 1 d . . . . .
O6 O 0.5020(3) 0.5886(5) 0.6325(4) 0.0267(17) Uani 1 1 d . . . . .
O7 O 0.5393(3) 0.8225(5) 0.5383(4) 0.0250(17) Uani 1 1 d . . . . .
O8 O 0.4219(4) 0.8752(5) 0.5119(4) 0.0283(18) Uani 1 1 d . . . . .
O9 O 0.4472(4) 1.0701(5) 0.5169(5) 0.037(2) Uani 1 1 d . . . . .
O10 O 0.4282(3) 0.8002(5) 0.3894(4) 0.0248(16) Uani 1 1 d . . . . .
O11 O 0.3859(4) 0.6026(7) 0.6781(5) 0.038(2) Uani 1 1 d . . . . .
O12 O 0.4636(3) 0.7584(5) 0.6467(4) 0.0292(18) Uani 1 1 d . . . . .
O13 O 0.4653(4) 0.9296(6) 0.2858(5) 0.035(2) Uani 1 1 d . . . . .
O14 O 0.5916(4) 0.4901(6) 0.5790(5) 0.0317(19) Uani 1 1 d . . . . .
O15 O 0.6637(4) 0.8036(6) 0.5542(5) 0.038(2) Uani 1 1 d . . . . .
O16 O 0.5749(3) 0.8853(6) 0.3286(5) 0.035(2) Uani 1 1 d . . . . .
O17 O 0.5475(4) 0.5652(6) 0.2543(5) 0.038(2) Uani 1 1 d . . . . .
O18 O 0.6138(4) 0.7097(6) 0.3162(5) 0.035(2) Uani 1 1 d . . . . .
O19 O 0.6943(4) 0.8589(7) 0.3281(6) 0.048(2) Uani 1 1 d . . . . .
O20 O 0.4791(3) 0.5845(5) 0.3662(4) 0.0235(15) Uani 1 1 d . . . . .
O21 O 0.5940(4) 0.5418(7) 0.7164(5) 0.044(2) Uani 1 1 d . . . . .
O22 O 0.4145(3) 0.5378(5) 0.5507(4) 0.0278(17) Uani 1 1 d . . . . .
O23 O 0.4950(4) 0.9396(5) 0.4229(5) 0.033(2) Uani 1 1 d . . . . .
O24 O 0.6292(4) 0.8965(6) 0.4475(5) 0.037(2) Uani 1 1 d . . . . .
O25 O 0.5462(3) 0.7490(5) 0.4186(4) 0.0257(17) Uani 1 1 d . . . . .
O26 O 0.5726(4) 0.7262(6) 0.6665(5) 0.0334(19) Uani 1 1 d . . . . .
O27 O 0.6113(4) 0.3819(6) 0.4587(6) 0.043(2) Uani 1 1 d . . . . .
O28 O 0.3742(3) 0.7191(5) 0.5635(4) 0.0250(16) Uani 1 1 d . . . . .
O29 O 0.7561(4) 0.6762(7) 0.5357(6) 0.046(2) Uani 1 1 d . . . . .
O30 O 0.2225(4) 0.5423(8) 0.3799(5) 0.053(3) Uani 1 1 d . . . . .
H30A H 0.192887 0.543811 0.407534 0.079 Uiso 1 1 d R U . . .
H30B H 0.213677 0.506751 0.345924 0.079 Uiso 1 1 d R U . . .
O31 O 0.5035(4) 0.7443(5) 0.2940(4) 0.0289(18) Uani 1 1 d . . . . .
O32 O 0.6691(3) 0.5561(6) 0.4896(5) 0.0334(19) Uani 1 1 d . . . . .
O33 O 0.3204(3) 0.8098(6) 0.4514(5) 0.035(2) Uani 1 1 d . . . . .
O34 O 0.6613(4) 0.6304(6) 0.6157(5) 0.037(2) Uani 1 1 d . . . . .
O35 O 0.5190(4) 0.8663(6) 0.7467(5) 0.042(2) Uani 1 1 d . . . . .
O36 O 0.5597(4) 1.0037(5) 0.5246(5) 0.037(2) Uani 1 1 d . . . . .
O37 O 0.5768(3) 0.6546(5) 0.5226(4) 0.0258(16) Uani 1 1 d . . . . .
O38 O 0.4722(3) 0.6912(5) 0.5047(4) 0.0215(15) Uani 1 1 d . . . . .
O39 O 0.6764(4) 1.0025(8) 0.5580(7) 0.059(3) Uani 1 1 d . . . . .
O40 O 0.5888(3) 0.5563(6) 0.3906(5) 0.0324(19) Uani 1 1 d . . . . .
O45 O 0.6114(9) 0.0536(13) 0.2671(14) 0.057(5) Uani 0.5 1 d . U P A .
H45A H 0.603249 0.008302 0.294693 0.085 Uiso 0.5 1 d R U P . .
H45B H 0.579039 0.072642 0.252013 0.085 Uiso 0.5 1 d R U P . .
O46 O 0.6552(12) 0.0955(19) 0.4086(16) 0.080(6) Uani 0.5 1 d . U P A 1
H46A H 0.678674 0.042740 0.409059 0.120 Uiso 0.5 1 d R U P A 1
H46B H 0.620984 0.068250 0.423659 0.120 Uiso 0.5 1 d R U P A 1
O47 O 0.6777(7) 0.2512(14) 0.2753(13) 0.053(5) Uani 0.5 1 d . U P A .
H47A H 0.678946 0.309653 0.287198 0.080 Uiso 0.5 1 d R U P . .
H47B H 0.660746 0.247973 0.237078 0.080 Uiso 0.5 1 d R U P . .
N1 N 0.1396(4) 0.6626(7) 0.7187(5) 0.0236(19) Uani 1 1 d . . . . .
N2 N 0.5711(5) 0.2370(11) 0.3457(9) 0.061(4) Uani 1 1 d . . . . .
N3 N 0.2214(4) 0.6152(8) 0.7604(5) 0.032(2) Uani 1 1 d . . . . .
H3 H 0.256730 0.597789 0.763850 0.038 Uiso 1 1 calc R U . . .
N4 N 0.2681(4) 0.6039(7) 0.5042(5) 0.026(2) Uani 1 1 d . . . . .
N5 N 0.3203(7) -0.0128(10) 0.3268(8) 0.041(4) Uani 0.66(3) 1 d G U P B 1
C23 C 0.3341(8) -0.0061(13) 0.2554(9) 0.059(6) Uani 0.66(3) 1 d G U P B 1
H23 H 0.366832 0.022291 0.236883 0.071 Uiso 0.66(3) 1 calc R U P B 1
C3 C 0.2892(11) -0.0503(17) 0.2173(9) 0.081(8) Uani 0.66(3) 1 d G U P B 1
H3A H 0.287380 -0.056003 0.169488 0.098 Uiso 0.66(3) 1 calc R U P B 1
N11 N 0.2477(9) -0.0843(17) 0.2652(13) 0.107(9) Uani 0.66(3) 1 d G U P B 1
C25 C 0.2669(8) -0.0611(15) 0.3328(11) 0.078(7) Uani 0.66(3) 1 d G U P B 1
H25 H 0.247870 -0.075160 0.373809 0.093 Uiso 0.66(3) 1 calc R U P B 1
N6 N 0.3544(4) 0.2943(7) 0.3738(6) 0.032(2) Uani 1 1 d . . . . .
N7 N -0.0183(6) 0.7644(9) 0.6123(7) 0.050(3) Uani 1 1 d . . . . .
N8 N 0.1829(4) 0.6259(7) 0.8135(5) 0.026(2) Uani 1 1 d . . . . .
N9 N -0.1067(7) 0.7624(13) 0.6439(9) 0.074(5) Uani 1 1 d . . . . .
H9 H -0.139270 0.779218 0.661003 0.089 Uiso 1 1 calc R U . . .
N10 N 0.3921(4) 0.4301(7) 0.4072(6) 0.032(2) Uani 1 1 d . . . . .
N12 N 0.3335(5) 0.4389(7) 0.4074(6) 0.033(2) Uani 1 1 d . . . . .
C1 C 0.4628(5) 0.3071(8) 0.3733(7) 0.030(2) Uani 1 1 d . . . . .
C2 C -0.0941(11) 0.6761(17) 0.6092(13) 0.086(7) Uani 1 1 d . . . . .
H2 H -0.119679 0.626167 0.601284 0.104 Uiso 1 1 calc R U . . .
C4 C 0.2197(5) 0.6299(9) 0.6347(6) 0.029(2) Uani 1 1 d . . . . .
C5 C -0.0570(7) 0.8137(13) 0.6449(9) 0.054(4) Uani 1 1 d . . . . .
H5 H -0.051782 0.873336 0.665281 0.065 Uiso 1 1 calc R U . . .
C6 C 0.2553(5) 0.5533(9) 0.6206(6) 0.032(3) Uani 1 1 d . . . . .
H6 H 0.262494 0.507642 0.654439 0.038 Uiso 1 1 calc R U . . .
C7 C 0.5537(6) 0.3190(13) 0.3183(9) 0.052(4) Uani 1 1 d . . . . .
H7 H 0.578985 0.353850 0.290941 0.062 Uiso 1 1 calc R U . . .
C8 C 0.4048(5) 0.3437(8) 0.3859(6) 0.029(2) Uani 1 1 d . . . . .
C9 C 0.0396(6) 0.7966(14) 0.5960(11) 0.065(6) Uani 1 1 d . . . . .
H9A H 0.038262 0.863187 0.581906 0.078 Uiso 1 1 calc R U . . .
H9B H 0.054331 0.759519 0.557543 0.078 Uiso 1 1 calc R U . . .
C10 C 0.4984(6) 0.3542(9) 0.3294(7) 0.038(3) Uani 1 1 d . . . . .
H10 H 0.486117 0.409397 0.306928 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3520(11) 0.0257(15) 0.3847(15) 0.043(5) Uani 0.66(3) 1 d . U P B 1
H11A H 0.392478 0.025992 0.372809 0.051 Uiso 0.66(3) 1 calc R U P B 1
H11B H 0.347156 -0.017188 0.423658 0.051 Uiso 0.66(3) 1 calc R U P B 1
C11A C 0.336(2) 0.028(4) 0.418(4) 0.054(9) Uani 0.34(3) 1 d . U P B 2
H11C H 0.319436 0.011448 0.462529 0.064 Uiso 0.34(3) 1 calc R U P B 2
H11D H 0.374445 0.002928 0.415064 0.064 Uiso 0.34(3) 1 calc R U P B 2
C12 C 0.2068(6) 0.6931(10) 0.5815(7) 0.036(3) Uani 1 1 d . . . . .
H12 H 0.181883 0.744074 0.589051 0.044 Uiso 1 1 calc R U . . .
C13 C 0.0814(6) 0.7860(9) 0.6595(8) 0.040(3) Uani 1 1 d . . . . .
H13A H 0.117237 0.818840 0.650023 0.048 Uiso 1 1 calc R U . . .
H13B H 0.064182 0.814534 0.700263 0.048 Uiso 1 1 calc R U . . .
C14 C 0.0925(5) 0.6824(8) 0.6718(6) 0.027(2) Uani 1 1 d . . . . .
H14A H 0.057814 0.653555 0.690303 0.032 Uiso 1 1 calc R U . . .
H14B H 0.100500 0.651984 0.627793 0.032 Uiso 1 1 calc R U . . .
C15 C 0.4816(6) 0.2252(11) 0.4043(9) 0.051(4) Uani 1 1 d . . . . .
H15 H 0.458148 0.193342 0.435659 0.062 Uiso 1 1 calc R U . . .
C16 C 0.1938(5) 0.6367(8) 0.7034(6) 0.026(2) Uani 1 1 d . . . . .
C17 C 0.5367(7) 0.1889(14) 0.3887(9) 0.060(5) Uani 1 1 d . . . . .
H17 H 0.549052 0.131692 0.408253 0.071 Uiso 1 1 calc R U . . .
C18 C 0.1344(4) 0.6542(8) 0.7879(6) 0.025(2) Uani 1 1 d . . . . .
H18 H 0.101299 0.666758 0.813136 0.030 Uiso 1 1 calc R U . . .
C19 C -0.0413(8) 0.6782(13) 0.5906(10) 0.062(5) Uani 1 1 d . . . . .
H19 H -0.021861 0.630361 0.566646 0.074 Uiso 1 1 calc R U . . .
C20 C 0.3491(6) 0.1963(9) 0.3483(8) 0.043(3) Uani 1 1 d . . . . .
H20A H 0.384753 0.177182 0.326377 0.051 Uiso 1 1 calc R U . . .
H20B H 0.318823 0.193345 0.313825 0.051 Uiso 1 1 calc R U . . .
C21 C 0.3351(7) 0.1269(10) 0.4077(10) 0.052(4) Uani 1 1 d . . . . .
H21A H 0.356434 0.144686 0.448857 0.063 Uiso 0.66(3) 1 calc R U P B 1
H21B H 0.294421 0.129288 0.418414 0.063 Uiso 0.66(3) 1 calc R U P B 1
H21C H 0.358898 0.150472 0.445222 0.063 Uiso 0.34(3) 1 calc R U P B 2
H21D H 0.296173 0.144504 0.420280 0.063 Uiso 0.34(3) 1 calc R U P B 2
C22 C 0.2314(5) 0.6795(9) 0.5169(7) 0.035(3) Uani 1 1 d . . . . .
H22 H 0.223059 0.722223 0.481472 0.041 Uiso 1 1 calc R U . . .
C24 C 0.2802(5) 0.5447(8) 0.5558(6) 0.026(2) Uani 1 1 d . . . . .
H24 H 0.306293 0.495446 0.548262 0.031 Uiso 1 1 calc R U . . .
C25A C 0.2426(15) -0.045(3) 0.3736(15) 0.068(11) Uani 0.34(3) 1 d DG U P B 2
H25A H 0.223817 -0.041657 0.415962 0.081 Uiso 0.34(3) 1 calc R U P B 2
N5A N 0.2984(14) -0.010(2) 0.3589(19) 0.060(9) Uani 0.34(3) 1 d DG U P B 2
C23A C 0.3107(13) -0.029(3) 0.288(2) 0.063(10) Uani 0.34(3) 1 d G U P B 2
H23A H 0.344427 -0.013642 0.265217 0.075 Uiso 0.34(3) 1 calc R U P B 2
C3A C 0.2625(15) -0.077(3) 0.2595(16) 0.062(11) Uani 0.34(3) 1 d G U P B 2
H3AA H 0.259091 -0.098168 0.214144 0.074 Uiso 0.34(3) 1 calc R U P B 2
N11A N 0.2204(12) -0.087(2) 0.3122(18) 0.052(10) Uani 0.34(3) 1 d DG U P B 2
C26 C 0.3123(5) 0.3557(9) 0.3878(7) 0.035(3) Uani 1 1 d . . . . .
H26 H 0.273301 0.341805 0.384337 0.042 Uiso 1 1 calc R U . . .
O41 O 0.1851(6) 0.4454(10) 0.2673(7) 0.077(4) Uani 1 1 d . . . . .
H41A H 0.164179 0.395351 0.281888 0.116 Uiso 1 1 d R U . . .
H41B H 0.161819 0.489041 0.247868 0.116 Uiso 1 1 d R U . . .
O43 O -0.2060(8) 0.8415(14) 0.6813(12) 0.129(7) Uani 1 1 d . . . . .
H43A H -0.210915 0.862343 0.724311 0.193 Uiso 1 1 d R U . . .
H43B H -0.239975 0.821514 0.667251 0.193 Uiso 1 1 d R U . . .
O44 O 0.7268(7) 0.6874(14) 0.7281(10) 0.128(7) Uani 1 1 d . . . . .
H44A H 0.709933 0.672298 0.690709 0.192 Uiso 1 1 d R U . . .
H44B H 0.758893 0.658488 0.726159 0.192 Uiso 1 1 d 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
Mo1 O1 1.869(7) . ?
Mo1 O8 1.970(7) . ?
Mo1 O10 1.856(8) . ?
Mo1 O28 1.992(8) . ?
Mo1 O33 1.698(8) . ?
Mo1 O38 2.350(8) . ?
Mo2 O2 1.850(9) . ?
Mo2 O16 2.019(9) . ?
Mo2 O18 1.869(9) . ?
Mo2 O19 1.707(9) . ?
Mo2 O24 1.895(10) . ?
Mo2 O25 2.474(8) . ?
Mo3 O6 1.856(8) . ?
Mo3 O14 1.884(9) . ?
Mo3 O21 1.664(10) . ?
Mo3 O26 1.934(8) . ?
Mo3 O34 1.986(9) . ?
Mo3 O37 2.435(8) . ?
Mo4 O17 1.685(9) . ?
Mo4 O18 2.025(8) . ?
Mo4 O20 1.758(7) . ?
Mo4 O25 2.424(8) . ?
Mo4 O31 1.930(8) . ?
Mo4 O40 1.947(9) . ?
Mo5 O3 1.850(11) . ?
Mo5 O7 2.398(7) . ?
Mo5 O15 1.887(9) . ?
Mo5 O24 1.956(10) . ?
Mo5 O36 1.935(9) . ?
Mo5 O39 1.693(9) . ?
Mo6 O10 2.003(8) . ?
Mo6 O13 1.663(8) . ?
Mo6 O16 1.874(8) . ?
Mo6 O23 1.863(9) . ?
Mo6 O25 2.409(8) . ?
Mo6 O31 1.914(8) . ?
Mo7 O5 1.893(10) . ?
Mo7 O7 2.407(7) . ?
Mo7 O8 1.852(8) . ?
Mo7 O9 1.695(8) . ?
Mo7 O23 1.968(10) . ?
Mo7 O36 1.921(9) . ?
Mo8 O6 1.958(8) . ?
Mo8 O11 1.701(9) . ?
Mo8 O12 2.102(8) . ?
Mo8 O22 1.747(8) . ?
Mo8 O28 1.885(8) . ?
Mo8 O38 2.406(8) . ?
Mo9 O2 1.973(10) . ?
Mo9 O15 1.945(9) . ?
Mo9 O29 1.695(9) . ?
Mo9 O32 1.830(9) . ?
Mo9 O34 1.879(10) . ?
Mo9 O37 2.503(8) . ?
Mo10 O3 2.012(10) . ?
Mo10 O5 1.988(9) . ?
Mo10 O7 2.425(9) . ?
Mo10 O12 1.790(8) . ?
Mo10 O26 1.883(8) . ?
Mo10 O35 1.702(10) . ?
Mo11 O4 1.758(7) . ?
Mo11 O14 1.977(9) . ?
Mo11 O27 1.702(9) . ?
Mo11 O32 2.095(8) . ?
Mo11 O37 2.420(7) . ?
Mo11 O40 1.881(9) . ?
Cu1 O1 1.968(7) . ?
Cu1 O30 1.984(9) . ?
Cu1 N4 1.984(9) . ?
Cu1 N8 1.979(9) 4_554 ?
Cu1 N12 2.218(11) . ?
Cu2 O1 2.011(7) . ?
Cu2 O4 1.957(7) . ?
Cu2 O20 1.964(8) . ?
Cu2 O22 1.997(9) . ?
Cu2 O38 2.355(7) . ?
Cu2 N10 2.189(10) . ?
Cu3 O45 1.99(2) . ?
Cu3 O46 2.00(3) . ?
Cu3 O47 1.64(2) . ?
Cu3 H47B 1.9838 . ?
Cu3 N2 2.183(15) . ?
Cu3 N11A 1.95(10) 3 ?
P1 O7 1.545(8) . ?
P1 O25 1.546(9) . ?
P1 O37 1.537(8) . ?
P1 O38 1.540(8) . ?
O30 H30A 0.8716 . ?
O30 H30B 0.8494 . ?
O45 H45A 0.8502 . ?
O45 H45B 0.8499 . ?
O46 H46A 0.9181 . ?
O46 H46B 0.9301 . ?
O47 H47A 0.8494 . ?
O47 H47B 0.8391 . ?
N1 C14 1.450(14) . ?
N1 C16 1.345(14) . ?
N1 C18 1.349(14) . ?
N2 C7 1.33(2) . ?
N2 C17 1.34(2) . ?
N3 H3 0.8600 . ?
N3 N8 1.371(13) . ?
N3 C16 1.311(15) . ?
N4 C22 1.381(15) . ?
N4 C24 1.327(15) . ?
N5 C23 1.4200 . ?
N5 C25 1.4200 . ?
N5 C11 1.44(3) . ?
C23 H23 0.9300 . ?
C23 C3 1.4200 . ?
C3 H3A 0.9300 . ?
C3 N11 1.4200 . ?
N11 C25 1.4200 . ?
C25 H25 0.9300 . ?
N6 C8 1.382(15) . ?
N6 C20 1.462(15) . ?
N6 C26 1.330(16) . ?
N7 C5 1.30(2) . ?
N7 C9 1.45(2) . ?
N7 C19 1.38(2) . ?
N8 C18 1.294(14) . ?
N9 H9 0.8600 . ?
N9 C2 1.41(3) . ?
N9 C5 1.36(2) . ?
N10 N12 1.370(15) . ?
N10 C8 1.309(15) . ?
N12 C26 1.319(16) . ?
C1 C8 1.465(17) . ?
C1 C10 1.356(17) . ?
C1 C15 1.364(19) . ?
C2 H2 0.9300 . ?
C2 C19 1.28(3) . ?
C4 C6 1.380(17) . ?
C4 C12 1.390(17) . ?
C4 C16 1.463(16) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C24 1.385(16) . ?
C7 H7 0.9300 . ?
C7 C10 1.39(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C13 1.57(2) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C21 1.53(3) . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C21 1.39(5) . ?
C11A N5A 1.53(6) . ?
C12 H12 0.9300 . ?
C12 C22 1.387(17) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.490(16) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15 0.9300 . ?
C15 C17 1.41(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.54(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C21 H21D 0.9700 . ?
C22 H22 0.9300 . ?
C24 H24 0.9300 . ?
C25A H25A 0.9300 . ?
C25A N5A 1.4200 . ?
C25A N11A 1.4200 . ?
N5A C23A 1.4200 . ?
C23A H23A 0.9300 . ?
C23A C3A 1.4200 . ?
C3A H3AA 0.9300 . ?
C3A N11A 1.4200 . ?
C26 H26 0.9300 . ?
O41 H41A 0.8973 . ?
O41 H41B 0.8986 . ?
O43 H43A 0.8897 . ?
O43 H43B 0.8813 . ?
O44 H44A 0.8500 . ?
O44 H44B 0.8494 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O8 160.5(3) . . ?
O1 Mo1 O28 88.8(3) . . ?
O1 Mo1 O38 79.3(3) . . ?
O8 Mo1 O28 83.7(3) . . ?
O8 Mo1 O38 81.3(3) . . ?
O10 Mo1 O1 94.9(3) . . ?
O10 Mo1 O8 85.3(3) . . ?
O10 Mo1 O28 156.8(3) . . ?
O10 Mo1 O38 85.9(3) . . ?
O28 Mo1 O38 72.3(3) . . ?
O33 Mo1 O1 100.2(4) . . ?
O33 Mo1 O8 98.8(4) . . ?
O33 Mo1 O10 103.1(4) . . ?
O33 Mo1 O28 98.8(4) . . ?
O33 Mo1 O38 171.0(4) . . ?
O2 Mo2 O16 159.3(4) . . ?
O2 Mo2 O18 93.1(4) . . ?
O2 Mo2 O24 88.3(4) . . ?
O2 Mo2 O25 87.8(3) . . ?
O16 Mo2 O25 72.0(3) . . ?
O18 Mo2 O16 84.9(4) . . ?
O18 Mo2 O24 152.7(4) . . ?
O18 Mo2 O25 71.6(3) . . ?
O19 Mo2 O2 103.2(5) . . ?
O19 Mo2 O16 97.4(4) . . ?
O19 Mo2 O18 103.7(5) . . ?
O19 Mo2 O24 102.5(5) . . ?
O19 Mo2 O25 168.4(4) . . ?
O24 Mo2 O16 84.4(4) . . ?
O24 Mo2 O25 81.3(3) . . ?
O6 Mo3 O14 92.6(4) . . ?
O6 Mo3 O26 87.1(3) . . ?
O6 Mo3 O34 157.1(4) . . ?
O6 Mo3 O37 83.8(3) . . ?
O14 Mo3 O26 156.0(4) . . ?
O14 Mo3 O34 86.1(4) . . ?
O14 Mo3 O37 71.7(3) . . ?
O21 Mo3 O6 103.4(4) . . ?
O21 Mo3 O14 101.7(4) . . ?
O21 Mo3 O26 101.7(5) . . ?
O21 Mo3 O34 99.3(4) . . ?
O21 Mo3 O37 170.7(4) . . ?
O26 Mo3 O34 85.0(4) . . ?
O26 Mo3 O37 84.5(3) . . ?
O34 Mo3 O37 74.1(3) . . ?
O17 Mo4 O18 98.0(4) . . ?
O17 Mo4 O20 103.2(4) . . ?
O17 Mo4 O25 167.4(4) . . ?
O17 Mo4 O31 101.9(4) . . ?
O17 Mo4 O40 101.0(4) . . ?
O18 Mo4 O25 70.4(3) . . ?
O20 Mo4 O18 158.6(4) . . ?
O20 Mo4 O25 88.6(3) . . ?
O20 Mo4 O31 93.8(3) . . ?
O20 Mo4 O40 90.1(4) . . ?
O31 Mo4 O18 84.0(3) . . ?
O31 Mo4 O25 72.6(3) . . ?
O31 Mo4 O40 155.2(4) . . ?
O40 Mo4 O18 83.5(4) . . ?
O40 Mo4 O25 83.0(3) . . ?
O3 Mo5 O7 73.5(3) . . ?
O3 Mo5 O15 92.1(4) . . ?
O3 Mo5 O24 157.1(4) . . ?
O3 Mo5 O36 88.7(4) . . ?
O15 Mo5 O7 85.1(3) . . ?
O15 Mo5 O24 83.8(4) . . ?
O15 Mo5 O36 156.4(3) . . ?
O24 Mo5 O7 83.6(3) . . ?
O36 Mo5 O7 72.5(3) . . ?
O36 Mo5 O24 86.4(4) . . ?
O39 Mo5 O3 101.8(5) . . ?
O39 Mo5 O7 171.3(4) . . ?
O39 Mo5 O15 102.5(5) . . ?
O39 Mo5 O24 101.1(5) . . ?
O39 Mo5 O36 100.4(5) . . ?
O10 Mo6 O25 81.4(3) . . ?
O13 Mo6 O10 100.8(4) . . ?
O13 Mo6 O16 102.0(4) . . ?
O13 Mo6 O23 102.0(4) . . ?
O13 Mo6 O25 172.6(4) . . ?
O13 Mo6 O31 99.9(4) . . ?
O16 Mo6 O10 157.2(4) . . ?
O16 Mo6 O25 75.8(3) . . ?
O16 Mo6 O31 89.3(4) . . ?
O23 Mo6 O10 83.4(3) . . ?
O23 Mo6 O16 93.1(4) . . ?
O23 Mo6 O25 85.2(3) . . ?
O23 Mo6 O31 157.0(3) . . ?
O31 Mo6 O10 85.6(3) . . ?
O31 Mo6 O25 73.2(3) . . ?
O5 Mo7 O7 74.6(3) . . ?
O5 Mo7 O23 159.0(3) . . ?
O5 Mo7 O36 88.8(4) . . ?
O8 Mo7 O5 92.1(4) . . ?
O8 Mo7 O7 84.0(3) . . ?
O8 Mo7 O23 85.0(4) . . ?
O8 Mo7 O36 155.3(3) . . ?
O9 Mo7 O5 101.2(4) . . ?
O9 Mo7 O7 171.6(3) . . ?
O9 Mo7 O8 103.6(4) . . ?
O9 Mo7 O23 99.7(4) . . ?
O9 Mo7 O36 100.4(4) . . ?
O23 Mo7 O7 84.3(3) . . ?
O36 Mo7 O7 72.5(3) . . ?
O36 Mo7 O23 85.3(4) . . ?
O6 Mo8 O12 77.8(3) . . ?
O6 Mo8 O38 84.1(3) . . ?
O11 Mo8 O6 102.1(4) . . ?
O11 Mo8 O12 98.5(4) . . ?
O11 Mo8 O22 103.5(4) . . ?
O11 Mo8 O28 100.6(4) . . ?
O11 Mo8 O38 173.3(4) . . ?
O12 Mo8 O38 80.1(3) . . ?
O22 Mo8 O6 92.3(3) . . ?
O22 Mo8 O12 157.4(4) . . ?
O22 Mo8 O28 96.6(3) . . ?
O22 Mo8 O38 78.7(3) . . ?
O28 Mo8 O6 152.9(3) . . ?
O28 Mo8 O12 84.5(3) . . ?
O28 Mo8 O38 72.7(3) . . ?
O2 Mo9 O37 84.6(3) . . ?
O15 Mo9 O2 82.1(4) . . ?
O15 Mo9 O37 82.7(3) . . ?
O29 Mo9 O2 100.0(5) . . ?
O29 Mo9 O15 101.1(4) . . ?
O29 Mo9 O32 103.9(4) . . ?
O29 Mo9 O34 101.5(5) . . ?
O29 Mo9 O37 174.3(4) . . ?
O32 Mo9 O2 87.3(4) . . ?
O32 Mo9 O15 154.2(4) . . ?
O32 Mo9 O34 91.5(4) . . ?
O32 Mo9 O37 72.9(3) . . ?
O34 Mo9 O2 158.1(4) . . ?
O34 Mo9 O15 89.7(4) . . ?
O34 Mo9 O37 74.1(3) . . ?
O3 Mo10 O7 70.4(3) . . ?
O5 Mo10 O3 82.8(4) . . ?
O5 Mo10 O7 72.7(3) . . ?
O12 Mo10 O3 155.3(4) . . ?
O12 Mo10 O5 90.7(4) . . ?
O12 Mo10 O7 84.9(3) . . ?
O12 Mo10 O26 90.3(4) . . ?
O26 Mo10 O3 86.8(4) . . ?
O26 Mo10 O5 157.0(4) . . ?
O26 Mo10 O7 84.5(3) . . ?
O35 Mo10 O3 99.5(4) . . ?
O35 Mo10 O5 99.7(4) . . ?
O35 Mo10 O7 167.8(4) . . ?
O35 Mo10 O12 105.1(4) . . ?
O35 Mo10 O26 102.2(4) . . ?
O4 Mo11 O14 91.8(4) . . ?
O4 Mo11 O32 159.8(3) . . ?
O4 Mo11 O37 89.0(3) . . ?
O4 Mo11 O40 93.9(4) . . ?
O14 Mo11 O32 81.6(4) . . ?
O14 Mo11 O37 70.6(3) . . ?
O27 Mo11 O4 103.3(4) . . ?
O27 Mo11 O14 99.5(4) . . ?
O27 Mo11 O32 96.5(4) . . ?
O27 Mo11 O37 164.6(4) . . ?
O27 Mo11 O40 103.7(5) . . ?
O32 Mo11 O37 70.8(3) . . ?
O40 Mo11 O14 154.1(4) . . ?
O40 Mo11 O32 84.4(4) . . ?
O40 Mo11 O37 84.2(3) . . ?
O1 Cu1 O30 177.3(4) . . ?
O1 Cu1 N4 92.3(4) . . ?
O1 Cu1 N8 88.2(3) . 4_554 ?
O1 Cu1 N12 91.2(3) . . ?
O30 Cu1 N12 91.2(4) . . ?
N4 Cu1 O30 88.4(4) . . ?
N4 Cu1 N12 105.0(4) . . ?
N8 Cu1 O30 90.1(4) 4_554 . ?
N8 Cu1 N4 155.5(4) 4_554 . ?
N8 Cu1 N12 99.4(4) 4_554 . ?
O1 Cu2 O38 76.5(3) . . ?
O1 Cu2 N10 90.3(3) . . ?
O4 Cu2 O1 168.6(3) . . ?
O4 Cu2 O20 87.3(3) . . ?
O4 Cu2 O22 89.9(3) . . ?
O4 Cu2 O38 92.1(3) . . ?
O4 Cu2 N10 101.0(4) . . ?
O20 Cu2 O1 92.7(3) . . ?
O20 Cu2 O22 165.4(3) . . ?
O20 Cu2 O38 90.2(3) . . ?
O20 Cu2 N10 94.9(4) . . ?
O22 Cu2 O1 87.2(3) . . ?
O22 Cu2 O38 75.6(3) . . ?
O22 Cu2 N10 99.6(4) . . ?
N10 Cu2 O38 166.1(3) . . ?
O45 Cu3 O46 96.6(11) . . ?
O45 Cu3 H47B 98.2 . . ?
O45 Cu3 N2 96.8(8) . . ?
O46 Cu3 H47B 164.2 . . ?
O46 Cu3 N2 93.0(10) . . ?
O47 Cu3 O45 121.4(12) . . ?
O47 Cu3 O46 139.7(13) . . ?
O47 Cu3 H47B 24.5 . . ?
O47 Cu3 N2 95.0(8) . . ?
O47 Cu3 N11A 93(7) . 3 ?
N2 Cu3 H47B 90.6 . . ?
N11A Cu3 O45 87(7) 3 . ?
N11A Cu3 H47B 100.2 3 . ?
N11A Cu3 N2 168(7) 3 . ?
O7 P1 O25 110.5(5) . . ?
O37 P1 O7 109.8(4) . . ?
O37 P1 O25 109.0(5) . . ?
O37 P1 O38 109.4(4) . . ?
O38 P1 O7 108.0(4) . . ?
O38 P1 O25 110.1(4) . . ?
Mo1 O1 Cu1 123.1(4) . . ?
Mo1 O1 Cu2 115.5(4) . . ?
Cu1 O1 Cu2 120.2(4) . . ?
Mo2 O2 Mo9 150.0(6) . . ?
Mo5 O3 Mo10 125.3(4) . . ?
Mo11 O4 Cu2 142.6(4) . . ?
Mo7 O5 Mo10 122.9(4) . . ?
Mo3 O6 Mo8 156.8(5) . . ?
Mo5 O7 Mo7 90.3(2) . . ?
Mo5 O7 Mo10 90.7(3) . . ?
Mo7 O7 Mo10 89.7(3) . . ?
P1 O7 Mo5 125.9(5) . . ?
P1 O7 Mo7 124.6(4) . . ?
P1 O7 Mo10 124.8(4) . . ?
Mo7 O8 Mo1 151.7(5) . . ?
Mo1 O10 Mo6 151.7(4) . . ?
Mo10 O12 Mo8 152.4(5) . . ?
Mo3 O14 Mo11 126.9(4) . . ?
Mo5 O15 Mo9 155.1(5) . . ?
Mo6 O16 Mo2 123.1(4) . . ?
Mo2 O18 Mo4 127.2(5) . . ?
Mo4 O20 Cu2 146.4(5) . . ?
Mo8 O22 Cu2 119.8(4) . . ?
Mo6 O23 Mo7 152.5(4) . . ?
Mo2 O24 Mo5 149.7(5) . . ?
Mo4 O25 Mo2 90.8(3) . . ?
Mo6 O25 Mo2 89.0(3) . . ?
Mo6 O25 Mo4 89.5(3) . . ?
P1 O25 Mo2 124.5(4) . . ?
P1 O25 Mo4 125.1(4) . . ?
P1 O25 Mo6 126.6(4) . . ?
Mo10 O26 Mo3 145.1(5) . . ?
Mo8 O28 Mo1 121.9(4) . . ?
Cu1 O30 H30A 122.0 . . ?
Cu1 O30 H30B 128.8 . . ?
H30A O30 H30B 107.3 . . ?
Mo6 O31 Mo4 124.6(4) . . ?
Mo9 O32 Mo11 125.7(4) . . ?
Mo9 O34 Mo3 124.0(4) . . ?
Mo7 O36 Mo5 124.1(4) . . ?
Mo3 O37 Mo9 87.5(2) . . ?
Mo11 O37 Mo3 90.7(3) . . ?
Mo11 O37 Mo9 90.4(2) . . ?
P1 O37 Mo3 125.7(5) . . ?
P1 O37 Mo9 126.0(4) . . ?
P1 O37 Mo11 125.1(4) . . ?
Mo1 O38 Mo8 90.9(3) . . ?
Mo1 O38 Cu2 88.5(3) . . ?
Cu2 O38 Mo8 85.8(2) . . ?
P1 O38 Mo1 127.3(4) . . ?
P1 O38 Mo8 129.2(4) . . ?
P1 O38 Cu2 122.1(4) . . ?
Mo11 O40 Mo4 142.8(5) . . ?
Cu3 O45 H45A 110.8 . . ?
Cu3 O45 H45B 108.9 . . ?
H45A O45 H45B 104.5 . . ?
Cu3 O46 H46A 114.6 . . ?
Cu3 O46 H46B 114.1 . . ?
H46A O46 H46B 100.2 . . ?
Cu3 O47 H47A 128.4 . . ?
Cu3 O47 H47B 101.7 . . ?
H47A O47 H47B 107.8 . . ?
C16 N1 C14 128.6(10) . . ?
C16 N1 C18 106.1(9) . . ?
C18 N1 C14 124.7(9) . . ?
C7 N2 Cu3 125.1(11) . . ?
C7 N2 C17 120.0(14) . . ?
C17 N2 Cu3 114.4(11) . . ?
N8 N3 H3 126.8 . . ?
C16 N3 H3 126.8 . . ?
C16 N3 N8 106.5(9) . . ?
C22 N4 Cu1 118.9(8) . . ?
C24 N4 Cu1 122.9(8) . . ?
C24 N4 C22 118.3(10) . . ?
C23 N5 C11 127.9(16) . . ?
C25 N5 C23 108.0 . . ?
C25 N5 C11 124.1(16) . . ?
N5 C23 H23 126.0 . . ?
C3 C23 N5 108.0 . . ?
C3 C23 H23 126.0 . . ?
C23 C3 H3A 126.0 . . ?
C23 C3 N11 108.0 . . ?
N11 C3 H3A 126.0 . . ?
C3 N11 C25 108.0 . . ?
N5 C25 H25 126.0 . . ?
N11 C25 N5 108.0 . . ?
N11 C25 H25 126.0 . . ?
C8 N6 C20 126.6(10) . . ?
C26 N6 C8 105.7(10) . . ?
C26 N6 C20 127.6(11) . . ?
C5 N7 C9 125.8(16) . . ?
C5 N7 C19 109.9(16) . . ?
C19 N7 C9 124.2(16) . . ?
N3 N8 Cu1 122.5(7) . 4 ?
C18 N8 Cu1 128.6(8) . 4 ?
C18 N8 N3 108.5(9) . . ?
C2 N9 H9 126.9 . . ?
C5 N9 H9 126.9 . . ?
C5 N9 C2 106.3(17) . . ?
N12 N10 Cu2 116.9(7) . . ?
C8 N10 Cu2 134.5(9) . . ?
C8 N10 N12 108.0(9) . . ?
N10 N12 Cu1 116.0(7) . . ?
C26 N12 Cu1 134.1(9) . . ?
C26 N12 N10 107.0(10) . . ?
C10 C1 C8 119.9(12) . . ?
C10 C1 C15 119.1(12) . . ?
C15 C1 C8 120.9(12) . . ?
N9 C2 H2 125.9 . . ?
C19 C2 N9 108(2) . . ?
C19 C2 H2 125.9 . . ?
C6 C4 C12 118.4(11) . . ?
C6 C4 C16 118.5(11) . . ?
C12 C4 C16 122.9(11) . . ?
N7 C5 N9 107.7(17) . . ?
N7 C5 H5 126.2 . . ?
N9 C5 H5 126.2 . . ?
C4 C6 H6 120.1 . . ?
C4 C6 C24 119.8(11) . . ?
C24 C6 H6 120.1 . . ?
N2 C7 H7 119.1 . . ?
N2 C7 C10 121.8(14) . . ?
C10 C7 H7 119.1 . . ?
N6 C8 C1 125.5(10) . . ?
N10 C8 N6 108.7(10) . . ?
N10 C8 C1 125.6(11) . . ?
N7 C9 H9A 109.2 . . ?
N7 C9 H9B 109.2 . . ?
N7 C9 C13 112.0(13) . . ?
H9A C9 H9B 107.9 . . ?
C13 C9 H9A 109.2 . . ?
C13 C9 H9B 109.2 . . ?
C1 C10 C7 119.2(13) . . ?
C1 C10 H10 120.4 . . ?
C7 C10 H10 120.4 . . ?
N5 C11 H11A 108.3 . . ?
N5 C11 H11B 108.3 . . ?
N5 C11 C21 116.0(17) . . ?
H11A C11 H11B 107.4 . . ?
C21 C11 H11A 108.3 . . ?
C21 C11 H11B 108.3 . . ?
H11C C11A H11D 109.1 . . ?
C21 C11A H11C 111.1 . . ?
C21 C11A H11D 111.1 . . ?
C21 C11A N5A 103(4) . . ?
N5A C11A H11C 111.1 . . ?
N5A C11A H11D 111.1 . . ?
C4 C12 H12 120.3 . . ?
C22 C12 C4 119.3(12) . . ?
C22 C12 H12 120.3 . . ?
C9 C13 H13A 109.9 . . ?
C9 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 C9 108.9(12) . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
N1 C14 C13 114.7(10) . . ?
N1 C14 H14A 108.6 . . ?
N1 C14 H14B 108.6 . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C1 C15 H15 120.1 . . ?
C1 C15 C17 119.9(14) . . ?
C17 C15 H15 120.1 . . ?
N1 C16 C4 127.1(10) . . ?
N3 C16 N1 109.7(10) . . ?
N3 C16 C4 123.2(10) . . ?
N2 C17 C15 119.8(15) . . ?
N2 C17 H17 120.1 . . ?
C15 C17 H17 120.1 . . ?
N1 C18 H18 125.4 . . ?
N8 C18 N1 109.2(9) . . ?
N8 C18 H18 125.4 . . ?
N7 C19 H19 126.1 . . ?
C2 C19 N7 107.8(18) . . ?
C2 C19 H19 126.1 . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
N6 C20 C21 110.8(13) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C11 C21 C20 108.0(17) . . ?
C11 C21 H21A 110.1 . . ?
C11 C21 H21B 110.1 . . ?
C11A C21 C20 137(3) . . ?
C11A C21 H21C 103.0 . . ?
C11A C21 H21D 103.0 . . ?
C20 C21 H21A 110.1 . . ?
C20 C21 H21B 110.1 . . ?
C20 C21 H21C 103.0 . . ?
C20 C21 H21D 103.0 . . ?
H21A C21 H21B 108.4 . . ?
H21C C21 H21D 105.1 . . ?
N4 C22 C12 121.4(12) . . ?
N4 C22 H22 119.3 . . ?
C12 C22 H22 119.3 . . ?
N4 C24 C6 122.5(11) . . ?
N4 C24 H24 118.7 . . ?
C6 C24 H24 118.7 . . ?
N5A C25A H25A 126.0 . . ?
N5A C25A N11A 108.0 . . ?
N11A C25A H25A 126.0 . . ?
C25A N5A C11A 119(3) . . ?
C25A N5A C23A 108.0 . . ?
C23A N5A C11A 132(3) . . ?
N5A C23A H23A 126.0 . . ?
C3A C23A N5A 108.0 . . ?
C3A C23A H23A 126.0 . . ?
C23A C3A H3AA 126.0 . . ?
C23A C3A N11A 108.0 . . ?
N11A C3A H3AA 126.0 . . ?
C25A N11A C3A 108.0 . . ?
N6 C26 H26 124.7 . . ?
N12 C26 N6 110.5(11) . . ?
N12 C26 H26 124.7 . . ?
H41A O41 H41B 109.5 . . ?
H43A O43 H43B 106.0 . . ?
H44A O44 H44B 104.5 . . ?

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
Cu1 N4 C22 C12 178.0(10) . . . . ?
Cu1 N4 C24 C6 -175.8(9) . . . . ?
Cu1 N8 C18 N1 -172.7(8) 4 . . . ?
Cu1 N12 C26 N6 158.2(10) . . . . ?
Cu2 N10 N12 Cu1 25.9(11) . . . . ?
Cu2 N10 N12 C26 -170.5(9) . . . . ?
Cu2 N10 C8 N6 168.7(9) . . . . ?
Cu2 N10 C8 C1 -15(2) . . . . ?
Cu3 N2 C7 C10 167.6(11) . . . . ?
Cu3 N2 C17 C15 -172.1(14) . . . . ?
O1 Mo1 O10 Mo6 -130.1(9) . . . . ?
O2 Mo2 O18 Mo4 85.9(6) . . . . ?
O2 Mo2 O24 Mo5 -24.0(10) . . . . ?
O2 Mo9 O32 Mo11 -89.1(6) . . . . ?
O2 Mo9 O34 Mo3 19.5(14) . . . . ?
O3 Mo5 O15 Mo9 121.4(13) . . . . ?
O3 Mo10 O12 Mo8 52.5(15) . . . . ?
O3 Mo10 O26 Mo3 -133.5(10) . . . . ?
O4 Mo11 O40 Mo4 22.4(8) . . . . ?
O5 Mo7 O8 Mo1 -130.9(10) . . . . ?
O5 Mo10 O12 Mo8 126.5(11) . . . . ?
O5 Mo10 O26 Mo3 -70.6(15) . . . . ?
O6 Mo3 O14 Mo11 79.0(6) . . . . ?
O6 Mo8 O22 Cu2 -86.9(5) . . . . ?
O6 Mo8 O28 Mo1 45.9(9) . . . . ?
O7 Mo5 O3 Mo10 0.6(5) . . . . ?
O7 Mo5 O15 Mo9 48.1(13) . . . . ?
O7 Mo7 O5 Mo10 -2.4(5) . . . . ?
O7 Mo7 O8 Mo1 -56.7(10) . . . . ?
O7 Mo10 O12 Mo8 53.9(10) . . . . ?
O7 Mo10 O26 Mo3 -62.9(9) . . . . ?
O7 P1 O25 Mo2 61.4(6) . . . . ?
O7 P1 O25 Mo4 -178.3(4) . . . . ?
O7 P1 O25 Mo6 -57.6(6) . . . . ?
O7 P1 O37 Mo3 58.0(6) . . . . ?
O7 P1 O37 Mo9 -59.0(7) . . . . ?
O7 P1 O37 Mo11 179.5(5) . . . . ?
O7 P1 O38 Mo1 65.7(6) . . . . ?
O7 P1 O38 Mo8 -64.6(6) . . . . ?
O7 P1 O38 Cu2 -178.3(4) . . . . ?
O8 Mo1 O1 Cu1 158.7(8) . . . . ?
O8 Mo1 O1 Cu2 -8.7(13) . . . . ?
O8 Mo1 O10 Mo6 30.4(9) . . . . ?
O8 Mo7 O5 Mo10 80.7(5) . . . . ?
O9 Mo7 O5 Mo10 -175.0(5) . . . . ?
O9 Mo7 O8 Mo1 127.0(10) . . . . ?
O10 Mo1 O1 Cu1 -111.4(5) . . . . ?
O10 Mo1 O1 Cu2 81.2(4) . . . . ?
O10 Mo6 O16 Mo2 6.5(13) . . . . ?
O10 Mo6 O23 Mo7 34.8(11) . . . . ?
O11 Mo8 O22 Cu2 170.1(5) . . . . ?
O11 Mo8 O28 Mo1 -167.4(5) . . . . ?
O12 Mo8 O22 Cu2 -24.1(11) . . . . ?
O12 Mo8 O28 Mo1 94.9(5) . . . . ?
O12 Mo10 O26 Mo3 21.9(10) . . . . ?
O13 Mo6 O16 Mo2 -170.4(6) . . . . ?
O13 Mo6 O23 Mo7 134.4(11) . . . . ?
O14 Mo3 O6 Mo8 -114.3(12) . . . . ?
O14 Mo11 O4 Cu2 116.8(8) . . . . ?
O14 Mo11 O40 Mo4 -79.9(11) . . . . ?
O15 Mo5 O3 Mo10 -83.6(6) . . . . ?
O15 Mo9 O32 Mo11 -23.3(13) . . . . ?
O15 Mo9 O34 Mo3 87.2(6) . . . . ?
O16 Mo2 O2 Mo9 -35.2(18) . . . . ?
O16 Mo2 O18 Mo4 -73.4(6) . . . . ?
O16 Mo2 O24 Mo5 136.6(10) . . . . ?
O16 Mo6 O23 Mo7 -122.6(11) . . . . ?
O17 Mo4 O20 Cu2 141.1(8) . . . . ?
O18 Mo2 O2 Mo9 -119.0(10) . . . . ?
O18 Mo2 O24 Mo5 69.4(14) . . . . ?
O18 Mo4 O20 Cu2 -32.6(15) . . . . ?
O19 Mo2 O2 Mo9 136.2(10) . . . . ?
O19 Mo2 O18 Mo4 -169.8(6) . . . . ?
O19 Mo2 O24 Mo5 -127.1(10) . . . . ?
O21 Mo3 O6 Mo8 143.1(12) . . . . ?
O21 Mo3 O14 Mo11 -176.8(6) . . . . ?
O22 Mo8 O28 Mo1 -62.3(5) . . . . ?
O23 Mo6 O16 Mo2 86.7(6) . . . . ?
O23 Mo7 O5 Mo10 -0.9(14) . . . . ?
O23 Mo7 O8 Mo1 28.2(10) . . . . ?
O24 Mo2 O2 Mo9 33.8(10) . . . . ?
O24 Mo2 O18 Mo4 -6.3(12) . . . . ?
O24 Mo5 O3 Mo10 -4.7(14) . . . . ?
O24 Mo5 O15 Mo9 -36.0(13) . . . . ?
O25 Mo2 O2 Mo9 -47.6(10) . . . . ?
O25 Mo2 O18 Mo4 -0.8(5) . . . . ?
O25 Mo2 O24 Mo5 64.1(9) . . . . ?
O25 Mo4 O20 Cu2 -43.3(8) . . . . ?
O25 Mo6 O16 Mo2 2.4(5) . . . . ?
O25 Mo6 O23 Mo7 -47.1(11) . . . . ?
O25 P1 O7 Mo5 -58.8(6) . . . . ?
O25 P1 O7 Mo7 61.6(6) . . . . ?
O25 P1 O7 Mo10 179.8(4) . . . . ?
O25 P1 O37 Mo3 179.2(4) . . . . ?
O25 P1 O37 Mo9 62.2(6) . . . . ?
O25 P1 O37 Mo11 -59.3(6) . . . . ?
O25 P1 O38 Mo1 -55.1(6) . . . . ?
O25 P1 O38 Mo8 174.6(4) . . . . ?
O25 P1 O38 Cu2 61.0(6) . . . . ?
O26 Mo3 O6 Mo8 41.7(12) . . . . ?
O26 Mo3 O14 Mo11 -9.8(13) . . . . ?
O26 Mo10 O12 Mo8 -30.5(11) . . . . ?
O27 Mo11 O4 Cu2 -143.0(8) . . . . ?
O27 Mo11 O40 Mo4 127.1(8) . . . . ?
O28 Mo1 O1 Cu1 91.5(5) . . . . ?
O28 Mo1 O1 Cu2 -75.9(4) . . . . ?
O28 Mo1 O10 Mo6 -31.5(15) . . . . ?
O28 Mo8 O22 Cu2 67.5(5) . . . . ?
O29 Mo9 O32 Mo11 171.2(6) . . . . ?
O29 Mo9 O34 Mo3 -171.5(6) . . . . ?
O31 Mo4 O20 Cu2 -115.8(8) . . . . ?
O31 Mo6 O16 Mo2 -70.4(6) . . . . ?
O31 Mo6 O23 Mo7 -27.1(18) . . . . ?
O32 Mo9 O34 Mo3 -67.0(6) . . . . ?
O32 Mo11 O4 Cu2 46.4(16) . . . . ?
O32 Mo11 O40 Mo4 -137.5(8) . . . . ?
O33 Mo1 O1 Cu1 -7.2(6) . . . . ?
O33 Mo1 O1 Cu2 -174.6(4) . . . . ?
O33 Mo1 O10 Mo6 128.3(9) . . . . ?
O34 Mo3 O6 Mo8 -28.3(19) . . . . ?
O34 Mo3 O14 Mo11 -78.2(6) . . . . ?
O34 Mo9 O32 Mo11 69.0(6) . . . . ?
O35 Mo10 O12 Mo8 -133.3(10) . . . . ?
O35 Mo10 O26 Mo3 127.5(10) . . . . ?
O36 Mo5 O3 Mo10 72.8(6) . . . . ?
O36 Mo5 O15 Mo9 30(2) . . . . ?
O36 Mo7 O5 Mo10 -74.6(5) . . . . ?
O36 Mo7 O8 Mo1 -39.1(16) . . . . ?
O37 Mo3 O6 Mo8 -43.1(12) . . . . ?
O37 Mo3 O14 Mo11 -3.6(5) . . . . ?
O37 Mo9 O32 Mo11 -3.9(5) . . . . ?
O37 Mo9 O34 Mo3 4.7(4) . . . . ?
O37 Mo11 O4 Cu2 46.2(8) . . . . ?
O37 Mo11 O40 Mo4 -66.3(8) . . . . ?
O37 P1 O7 Mo5 61.4(7) . . . . ?
O37 P1 O7 Mo7 -178.1(5) . . . . ?
O37 P1 O7 Mo10 -60.0(6) . . . . ?
O37 P1 O25 Mo2 -59.4(6) . . . . ?
O37 P1 O25 Mo4 60.9(6) . . . . ?
O37 P1 O25 Mo6 -178.4(4) . . . . ?
O37 P1 O38 Mo1 -174.8(5) . . . . ?
O37 P1 O38 Mo8 54.9(6) . . . . ?
O37 P1 O38 Cu2 -58.7(6) . . . . ?
O38 Mo1 O1 Cu1 163.7(5) . . . . ?
O38 Mo1 O1 Cu2 -3.6(4) . . . . ?
O38 Mo1 O10 Mo6 -51.2(9) . . . . ?
O38 Mo8 O22 Cu2 -3.4(4) . . . . ?
O38 Mo8 O28 Mo1 13.6(4) . . . . ?
O38 P1 O7 Mo5 -179.3(5) . . . . ?
O38 P1 O7 Mo7 -58.9(6) . . . . ?
O38 P1 O7 Mo10 59.3(6) . . . . ?
O38 P1 O25 Mo2 -179.3(4) . . . . ?
O38 P1 O25 Mo4 -59.1(6) . . . . ?
O38 P1 O25 Mo6 61.6(6) . . . . ?
O38 P1 O37 Mo3 -60.4(6) . . . . ?
O38 P1 O37 Mo9 -177.4(5) . . . . ?
O38 P1 O37 Mo11 61.2(6) . . . . ?
O39 Mo5 O3 Mo10 173.1(6) . . . . ?
O39 Mo5 O15 Mo9 -136.0(13) . . . . ?
O40 Mo4 O20 Cu2 39.7(8) . . . . ?
O40 Mo11 O4 Cu2 -38.0(8) . . . . ?
N2 C7 C10 C1 5(2) . . . . ?
N3 N8 C18 N1 0.1(13) . . . . ?
N5 C23 C3 N11 0.0 . . . . ?
N5 C11 C21 C20 -64(2) . . . . ?
C23 N5 C25 N11 0.0 . . . . ?
C23 N5 C11 C21 91(2) . . . . ?
C23 C3 N11 C25 0.0 . . . . ?
C3 N11 C25 N5 0.0 . . . . ?
C25 N5 C23 C3 0.0 . . . . ?
C25 N5 C11 C21 -86(2) . . . . ?
N6 C20 C21 C11 -159.2(13) . . . . ?
N6 C20 C21 C11A -165(4) . . . . ?
N7 C9 C13 C14 70.3(18) . . . . ?
N8 N3 C16 N1 1.3(13) . . . . ?
N8 N3 C16 C4 -177.2(11) . . . . ?
N9 C2 C19 N7 0(2) . . . . ?
N10 N12 C26 N6 -1.2(15) . . . . ?
N12 N10 C8 N6 -1.6(14) . . . . ?
N12 N10 C8 C1 175.1(12) . . . . ?
C1 C15 C17 N2 3(3) . . . . ?
C2 N9 C5 N7 2(2) . . . . ?
C4 C6 C24 N4 -4.9(18) . . . . ?
C4 C12 C22 N4 1(2) . . . . ?
C5 N7 C9 C13 81.0(18) . . . . ?
C5 N7 C19 C2 1(2) . . . . ?
C5 N9 C2 C19 -1(2) . . . . ?
C6 C4 C12 C22 -2.3(19) . . . . ?
C6 C4 C16 N1 -138.7(13) . . . . ?
C6 C4 C16 N3 39.6(18) . . . . ?
C7 N2 C17 C15 1(3) . . . . ?
C8 N6 C20 C21 101.9(15) . . . . ?
C8 N6 C26 N12 0.2(15) . . . . ?
C8 N10 N12 Cu1 -161.9(8) . . . . ?
C8 N10 N12 C26 1.7(14) . . . . ?
C8 C1 C10 C7 179.5(12) . . . . ?
C8 C1 C15 C17 177.0(15) . . . . ?
C9 N7 C5 N9 174.2(14) . . . . ?
C9 N7 C19 C2 -174.9(16) . . . . ?
C9 C13 C14 N1 167.3(11) . . . . ?
C10 C1 C8 N6 121.1(14) . . . . ?
C10 C1 C8 N10 -55.1(19) . . . . ?
C10 C1 C15 C17 -2(2) . . . . ?
C11 N5 C23 C3 -177.1(19) . . . . ?
C11 N5 C25 N11 177.2(18) . . . . ?
C11A N5A C23A C3A 171(4) . . . . ?
C12 C4 C6 C24 4.3(18) . . . . ?
C12 C4 C16 N1 36(2) . . . . ?
C12 C4 C16 N3 -145.3(13) . . . . ?
C14 N1 C16 N3 -173.0(11) . . . . ?
C14 N1 C16 C4 5(2) . . . . ?
C14 N1 C18 N8 172.9(10) . . . . ?
C15 C1 C8 N6 -57.9(19) . . . . ?
C15 C1 C8 N10 125.8(16) . . . . ?
C15 C1 C10 C7 -1(2) . . . . ?
C16 N1 C14 C13 -100.4(14) . . . . ?
C16 N1 C18 N8 0.7(13) . . . . ?
C16 N3 N8 Cu1 172.5(8) . . . 4 ?
C16 N3 N8 C18 -0.9(13) . . . . ?
C16 C4 C6 C24 179.7(11) . . . . ?
C16 C4 C12 C22 -177.4(12) . . . . ?
C17 N2 C7 C10 -4(3) . . . . ?
C18 N1 C14 C13 89.2(14) . . . . ?
C18 N1 C16 N3 -1.2(13) . . . . ?
C18 N1 C16 C4 177.2(11) . . . . ?
C19 N7 C5 N9 -1.5(18) . . . . ?
C19 N7 C9 C13 -103.9(19) . . . . ?
C20 N6 C8 N10 178.7(13) . . . . ?
C20 N6 C8 C1 2(2) . . . . ?
C20 N6 C26 N12 -177.6(13) . . . . ?
C21 C11A N5A C25A -107(4) . . . . ?
C21 C11A N5A C23A 82(5) . . . . ?
C22 N4 C24 C6 3.1(17) . . . . ?
C24 N4 C22 C12 -1.0(18) . . . . ?
C25A N5A C23A C3A 0.0 . . . . ?
N5A C11A C21 C20 -54(5) . . . . ?
N5A C25A N11A Cu3 170(3) . . . 3_455 ?
N5A C25A N11A C3A 0.0 . . . . ?
N5A C23A C3A N11A 0.0 . . . . ?
C23A C3A N11A Cu3 -169(3) . . . 3_455 ?
C23A C3A N11A C25A 0.0 . . . . ?
N11A C25A N5A C11A -172(4) . . . . ?
N11A C25A N5A C23A 0.0 . . . . ?
C26 N6 C8 N10 0.9(14) . . . . ?
C26 N6 C8 C1 -175.9(12) . . . . ?
C26 N6 C20 C21 -80.7(17) . . . . ?

_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.cc288v8p
_database_code_depnum_ccdc_archive 'CCDC 2093872'
_audit_update_record             
;
2021-11-30 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_audit_creation_date             2021-11-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(Cr0.5 H3 Mo3 O12), C12 H18 Cu N7 O2, 5(H2 O)'
_chemical_formula_sum            'C12 H34 Cr Cu Mo6 N7 O31'
_chemical_formula_weight         1463.64
_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'
Cr Cr 0.3209 0.6236 '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                   12.2348(7)
_cell_length_b                   13.5570(8)
_cell_length_c                   13.8907(8)
_cell_angle_alpha                110.6770(10)
_cell_angle_beta                 110.3810(10)
_cell_angle_gamma                98.3070(10)
_cell_volume                     1924.40(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4002
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.813
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0397 before and 0.0270 after correction.
The Ratio of minimum to maximum transmission is 0.8988.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.526
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_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  0.0195
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14247
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.348
_diffrn_reflns_theta_min         1.686
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_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                6914
_reflns_number_total             9516
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.125
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         9516
_refine_ls_number_restraints     176
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.007
_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)+(0.0328P)²+3.3526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0860
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All N(H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 H1-O1 = H8A-O8 = H4-O4 = H16-O16 = H12A-O12 = H6A-O6
 0.85 with sigma of 0.02
 C5A-N5A = N5A-C9A
 1.45 with sigma of 0.02
 H5-N5 = H5A-N5A
 0.85 with sigma of 0.02
 H5A-O29
 2.35 with sigma of 0.02
 H7B-O7 = O7-H7A
 0.85 with sigma of 0.02
 H7A-O25_$1
 2.2 with sigma of 0.02
 H5-H29B
 2.2 with sigma of 0.02
 H5-H29A
 2.2 with sigma of 0.02
 H26A-O26 = O26-H26B
 0.85 with sigma of 0.02
 H20A-O20 = O20-H20B
 0.85 with sigma of 0.02
 H13B-O13 = O13-H13A
 0.85 with sigma of 0.02
 H29B-O29 = O29-H29A
 0.85 with sigma of 0.02
 H27B-O27 = O27-H27A
 0.85 with sigma of 0.02
 H27B-H27A
 1.45 with sigma of 0.02
 C5A-C2A = C2A-N3A
 1.45 with sigma of 0.02
 H13A-H27B
 2.2 with sigma of 0.02
 H15D-O15A = O15A-H15C
 0.85 with sigma of 0.02
 H15A-O15 = O15-H15B
 0.85 with sigma of 0.02
 H6A_$2-H13B
 2.2 with sigma of 0.02
 H15A-H15B = H15D-H15C
 1.45 with sigma of 0.02
 H15D-O25_$3
 2.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N5) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C2A) \\sim Ueq, Uanis(N5A) \\sim Ueq, Uanis(C5A) \\sim Ueq,
Uanis(C9A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N3, N3A, N5, N5A, C2, C2A, C5, C5A, C7, C9, C9A, C11, C11A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(N3A)=Sof(N5A)=Sof(H5A)=Sof(C2A)=Sof(H2A)=Sof(C5A)=Sof(H5AA)=Sof(H7AA)=
 Sof(H7AB)=Sof(C9A)=Sof(H9A)=Sof(C11A)=Sof(H11C)=Sof(H11D)=1-FVAR(1)
 Sof(N3)=Sof(N5)=Sof(H5)=Sof(C2)=Sof(H2)=Sof(C5)=Sof(H5B)=Sof(H7BC)=Sof(H7BD)=
 Sof(C9)=Sof(H9)=Sof(C11)=Sof(H11A)=Sof(H11B)=FVAR(1)
 Sof(O15A)=Sof(H15C)=Sof(H15D)=1-FVAR(2)
 Sof(O15)=Sof(H15A)=Sof(H15B)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C7(H7BC,H7BD), C7(H7AA,H7AB), C11(H11A,H11B), C11A(H11C,H11D)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C2A(H2A), C5(H5B), C5A(H5AA), C6(H6), C8(H8), C9(H9), C9A(H9A),
 C10(H10), C12(H12)
;
_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
Mo1 Mo -0.20349(3) 0.61037(3) 0.07498(3) 0.02573(10) Uani 1 1 d . . . . .
Mo4 Mo -0.28881(4) 0.55191(3) 0.25572(3) 0.02519(10) Uani 1 1 d . . . . .
Mo6 Mo -0.41564(4) 0.56255(3) -0.17965(3) 0.02782(11) Uani 1 1 d . . . . .
Cr1 Cr -0.500000 0.500000 0.000000 0.0162(2) Uani 1 2 d S . P . .
O1 O -0.3609(3) 0.6244(2) 0.1288(3) 0.0203(7) Uani 1 1 d D . . . .
H1 H -0.372(5) 0.685(2) 0.154(4) 0.030 Uiso 1 1 d D U . . .
O2 O -0.2504(4) 0.4595(3) 0.3080(3) 0.0461(10) Uani 1 1 d . . . . .
O4 O -0.6191(3) 0.5257(2) 0.0651(3) 0.0214(7) Uani 1 1 d D . . . .
H4 H -0.626(5) 0.588(2) 0.098(4) 0.032 Uiso 1 1 d D U . . .
O8 O -0.4536(3) 0.4216(2) 0.0955(3) 0.0210(7) Uani 1 1 d D . . . .
H8A H -0.445(5) 0.359(2) 0.069(4) 0.031 Uiso 1 1 d D U . . .
O9 O -0.1087(3) 0.7357(3) 0.1846(3) 0.0423(10) Uani 1 1 d . . . . .
O10 O -0.2080(3) 0.5217(3) 0.1560(3) 0.0290(8) Uani 1 1 d . . . . .
O11 O -0.4494(4) 0.6616(3) -0.2243(3) 0.0512(12) Uani 1 1 d . . . . .
O14 O -0.5632(3) 0.4391(3) -0.2769(3) 0.0271(7) Uani 1 1 d . . . . .
O18 O -0.2915(3) 0.6673(3) -0.0283(3) 0.0297(8) Uani 1 1 d . . . . .
O21 O -0.3236(4) 0.5118(3) -0.2383(3) 0.0519(12) Uani 1 1 d . . . . .
O30 O -0.1954(3) 0.6796(3) 0.3606(3) 0.0415(10) Uani 1 1 d . . . . .
O31 O -0.1156(3) 0.5551(3) 0.0117(3) 0.0427(10) Uani 1 1 d . . . . .
Mo2 Mo -0.09244(4) 0.93726(4) -0.32269(3) 0.02692(10) Uani 1 1 d . . . . .
Mo3 Mo 0.15606(4) 0.88074(4) -0.34781(3) 0.02823(10) Uani 1 1 d . . . . .
Mo5 Mo 0.24215(4) 0.93658(4) -0.53033(4) 0.03133(11) Uani 1 1 d . . . . .
Cr2 Cr 0.000000 1.000000 -0.500000 0.0185(2) Uani 1 2 d S . P . .
O3 O 0.3892(3) 0.9893(4) -0.4277(3) 0.0489(11) Uani 1 1 d . . . . .
O5 O 0.3051(3) 0.9428(3) -0.2466(3) 0.0424(10) Uani 1 1 d . . . . .
O6 O -0.1703(3) 0.9747(3) -0.5989(3) 0.0240(7) Uani 1 1 d D . . . .
H6A H -0.204(4) 0.909(2) -0.645(3) 0.036 Uiso 1 1 d D U . . .
O12 O -0.0326(3) 0.8722(3) -0.4666(3) 0.0235(7) Uani 1 1 d D . . . .
H12A H -0.075(4) 0.810(3) -0.522(3) 0.035 Uiso 1 1 d D U . . .
O16 O 0.0433(3) 0.9248(2) -0.6253(2) 0.0222(7) Uani 1 1 d D . . . .
H16 H -0.007(4) 0.864(3) -0.680(3) 0.033 Uiso 1 1 d D U . . .
O17 O -0.1034(3) 1.0226(3) -0.2041(3) 0.0371(9) Uani 1 1 d . . . . .
O19 O -0.1421(4) 0.8070(3) -0.3374(3) 0.0418(10) Uani 1 1 d . . . . .
O22 O -0.2384(3) 0.9330(3) -0.4410(3) 0.0306(8) Uani 1 1 d . . . . .
O23 O 0.1128(4) 0.7564(3) -0.3484(3) 0.0480(10) Uani 1 1 d . . . . .
O24 O 0.0836(3) 0.9663(3) -0.2563(3) 0.0308(8) Uani 1 1 d . . . . .
O25 O 0.2459(4) 0.8498(4) -0.6518(3) 0.0542(11) Uani 1 1 d . . . . .
O28 O 0.1751(3) 0.8312(3) -0.4874(3) 0.0332(8) Uani 1 1 d . . . . .
Cu1 Cu -0.18188(5) 0.96247(5) -0.05797(5) 0.02420(13) Uani 1 1 d . . . . .
O20 O -0.2438(3) 0.8896(3) 0.0401(3) 0.0301(8) Uani 1 1 d D . . . .
H20A H -0.199(4) 0.928(4) 0.109(2) 0.045 Uiso 1 1 d D U . . .
H20B H -0.258(5) 0.8208(18) 0.019(5) 0.045 Uiso 1 1 d D U . . .
O26 O -0.3245(3) 0.8574(3) -0.1997(3) 0.0351(9) Uani 1 1 d D . . . .
H26A H -0.357(5) 0.882(5) -0.246(4) 0.053 Uiso 1 1 d D U . . .
H26B H -0.381(4) 0.806(4) -0.208(5) 0.053 Uiso 1 1 d D U . . .
N1 N 0.0442(3) 0.8973(3) -0.0500(3) 0.0196(8) Uani 1 1 d . . . . .
N2 N 0.3840(4) 0.7673(4) -0.0474(4) 0.0375(11) Uani 1 1 d . . . . .
N3 N -0.1956(8) 0.3901(6) -0.4216(8) 0.046(2) Uani 0.607(6) 1 d . . P A 1
N3A N -0.2425(11) 0.4884(11) -0.4465(9) 0.046(3) Uani 0.393(6) 1 d D . P A -2
N4 N -0.0810(3) 0.8647(3) -0.0881(3) 0.0206(8) Uani 1 1 d . . . . .
N5 N -0.3713(9) 0.3070(7) -0.4460(9) 0.055(2) Uani 0.607(6) 1 d D U P A 1
H5 H -0.404(7) 0.274(8) -0.416(8) 0.083 Uiso 0.607(6) 1 d D U P A 1
N5A N -0.4095(15) 0.3606(17) -0.4951(15) 0.069(5) Uani 0.393(6) 1 d D U P A -2
H5A H -0.449(16) 0.340(9) -0.462(15) 0.103 Uiso 0.393(6) 1 d D U P A -2
N6 N -0.0227(3) 0.7182(3) -0.1496(3) 0.0286(9) Uani 1 1 d . . . . .
N7 N 0.2763(3) 0.9287(3) 0.0210(4) 0.0283(9) Uani 1 1 d . . . . .
C1 C 0.0777(4) 0.8092(4) -0.0871(4) 0.0233(10) Uani 1 1 d . . . . .
C2 C -0.2821(14) 0.3823(11) -0.5221(12) 0.072(4) Uani 0.607(6) 1 d . U P A 1
H2 H -0.269324 0.407185 -0.572784 0.086 Uiso 0.607(6) 1 calc R U P A 1
C2A C -0.3325(13) 0.5497(15) -0.4667(13) 0.063(4) Uani 0.393(6) 1 d D U P A -2
H2A H -0.326614 0.621331 -0.459529 0.076 Uiso 0.393(6) 1 calc R U P A -2
C3 C -0.0327(5) 0.5977(4) -0.2011(5) 0.0380(13) Uani 1 1 d . . . . .
H3A H 0.032841 0.583733 -0.148804 0.046 Uiso 1 1 calc R U . . .
H3B H -0.109873 0.554009 -0.211966 0.046 Uiso 1 1 calc R U . . .
C4 C 0.2086(4) 0.8223(4) -0.0521(4) 0.0247(10) Uani 1 1 d . . . . .
C5 C -0.3866(14) 0.3314(13) -0.5293(13) 0.073(4) Uani 0.607(6) 1 d . U P A 1
H5B H -0.462573 0.315265 -0.588120 0.088 Uiso 0.607(6) 1 calc R U P A 1
C5A C -0.4334(16) 0.4545(15) -0.5019(15) 0.067(4) Uani 0.393(6) 1 d D U P A -2
H5AA H -0.513510 0.456935 -0.528893 0.081 Uiso 0.393(6) 1 calc R U P A -2
C6 C -0.1169(4) 0.7566(4) -0.1481(4) 0.0278(11) Uani 1 1 d . . . . .
H6 H -0.198030 0.712330 -0.185085 0.033 Uiso 1 1 calc R U . . .
C7 C -0.0256(6) 0.5625(5) -0.3121(5) 0.0528(16) Uani 1 1 d . . . . .
H7BC H -0.075560 0.594430 -0.356292 0.063 Uiso 0.607(6) 1 calc R U P A 1
H7BD H 0.058380 0.591902 -0.298177 0.063 Uiso 0.607(6) 1 calc R U P A 1
H7AA H 0.048993 0.613067 -0.297975 0.063 Uiso 0.393(6) 1 calc R U P A -2
H7AB H -0.012297 0.490665 -0.329296 0.063 Uiso 0.393(6) 1 calc R U P A -2
C8 C 0.2628(5) 0.7424(4) -0.0835(5) 0.0383(13) Uani 1 1 d . . . . .
H8 H 0.214097 0.669407 -0.130919 0.046 Uiso 1 1 calc R U . . .
C9 C -0.2563(10) 0.3437(7) -0.3800(9) 0.048(2) Uani 0.607(6) 1 d . U P A 1
H9 H -0.221000 0.337936 -0.311917 0.057 Uiso 0.607(6) 1 calc R U P A 1
C9A C -0.2791(17) 0.3885(18) -0.4589(19) 0.065(5) Uani 0.393(6) 1 d D U P A -2
H9A H -0.230612 0.343320 -0.446665 0.079 Uiso 0.393(6) 1 calc R U P A -2
C10 C 0.3971(4) 0.9529(4) 0.0555(5) 0.0346(12) Uani 1 1 d . . . . .
H10 H 0.446722 1.025388 0.104404 0.042 Uiso 1 1 calc R U . . .
C11 C -0.0665(10) 0.4409(8) -0.3801(10) 0.065(4) Uani 0.607(6) 1 d . . P A 1
H11A H -0.046512 0.424479 -0.444700 0.078 Uiso 0.607(6) 1 calc R U P A 1
H11B H -0.021455 0.408350 -0.333557 0.078 Uiso 0.607(6) 1 calc R U P A 1
C11A C -0.1125(14) 0.5531(15) -0.4099(15) 0.053(4) Uani 0.393(6) 1 d . . P A -2
H11C H -0.089326 0.519008 -0.470843 0.064 Uiso 0.393(6) 1 calc R U P A -2
H11D H -0.111484 0.627175 -0.402377 0.064 Uiso 0.393(6) 1 calc R U P A -2
C12 C 0.4499(5) 0.8720(4) 0.0198(5) 0.0353(12) Uani 1 1 d . . . . .
H12 H 0.534208 0.891760 0.043829 0.042 Uiso 1 1 calc R U . . .
O7 O -0.8875(5) 0.7269(4) 0.0897(4) 0.0663(14) Uani 1 1 d D . . . .
H7A H -0.871(5) 0.765(6) 0.1607(14) 0.099 Uiso 1 1 d D U . . .
H7B H -0.932(7) 0.669(4) 0.084(7) 0.099 Uiso 1 1 d D U . . .
O13 O -0.3898(4) 0.8229(4) 0.2198(4) 0.0607(13) Uani 1 1 d D . . . .
H13A H -0.460(4) 0.817(7) 0.219(7) 0.091 Uiso 1 1 d D U . . .
H13B H -0.379(5) 0.885(3) 0.219(6) 0.091 Uiso 1 1 d D U . . .
O15 O -0.4158(17) 0.925(3) -0.347(3) 0.105(11) Uani 0.66(5) 1 d D . P B 1
H15A H -0.357(9) 0.933(14) -0.365(13) 0.158 Uiso 0.66(5) 1 d D U P B 1
H15B H -0.470(10) 0.956(13) -0.366(15) 0.158 Uiso 0.66(5) 1 d D U P B 1
O15A O -0.3860(19) 1.003(4) -0.282(3) 0.071(9) Uani 0.34(5) 1 d D . P B 2
H15C H -0.463(5) 0.99(2) -0.31(2) 0.106 Uiso 0.34(5) 1 d D U P B 2
H15D H -0.344(15) 1.054(10) -0.288(11) 0.106 Uiso 0.34(5) 1 d D U P B 2
O27 O -0.6464(5) 0.7234(5) 0.1713(5) 0.0792(16) Uani 1 1 d D . . . .
H27A H -0.724(2) 0.704(8) 0.139(5) 0.119 Uiso 1 1 d D U . . .
H27B H -0.611(4) 0.733(8) 0.240(3) 0.119 Uiso 1 1 d D U . . .
O29 O -0.5476(5) 0.2377(4) -0.3927(5) 0.0895(19) Uani 1 1 d D . . . .
H29A H -0.599(5) 0.206(8) -0.462(3) 0.134 Uiso 1 1 d D U . . .
H29B H -0.549(8) 0.304(3) -0.360(8) 0.134 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 2.304(3) . ?
Mo1 O4 2.295(3) 2_465 ?
Mo1 O9 1.710(3) . ?
Mo1 O10 1.921(4) . ?
Mo1 O18 1.939(4) . ?
Mo1 O31 1.708(3) . ?
Mo4 O1 2.290(3) . ?
Mo4 O2 1.701(4) . ?
Mo4 O8 2.282(3) . ?
Mo4 O10 1.933(3) . ?
Mo4 O14 1.946(3) 2_465 ?
Mo4 O30 1.707(3) . ?
Mo6 O4 2.272(3) 2_465 ?
Mo6 O8 2.279(3) 2_465 ?
Mo6 O11 1.712(4) . ?
Mo6 O14 1.928(3) . ?
Mo6 O18 1.946(3) . ?
Mo6 O21 1.694(4) . ?
Cr1 O1 1.965(3) 2_465 ?
Cr1 O1 1.965(3) . ?
Cr1 O4 1.976(3) 2_465 ?
Cr1 O4 1.976(3) . ?
Cr1 O8 1.965(3) . ?
Cr1 O8 1.965(3) 2_465 ?
O1 H1 0.822(19) . ?
O4 H4 0.835(19) . ?
O8 H8A 0.839(19) . ?
Mo2 O12 2.296(3) . ?
Mo2 O16 2.305(3) 2_574 ?
Mo2 O17 1.710(3) . ?
Mo2 O19 1.697(4) . ?
Mo2 O22 1.937(3) . ?
Mo2 O24 1.939(3) . ?
Mo3 O5 1.716(4) . ?
Mo3 O6 2.331(3) 2_574 ?
Mo3 O12 2.280(3) . ?
Mo3 O23 1.688(4) . ?
Mo3 O24 1.946(3) . ?
Mo3 O28 1.925(3) . ?
Mo5 O3 1.704(4) . ?
Mo5 O6 2.307(3) 2_574 ?
Mo5 O16 2.277(3) . ?
Mo5 O22 1.948(4) 2_574 ?
Mo5 O25 1.704(4) . ?
Mo5 O28 1.916(4) . ?
Cr2 O6 1.953(3) 2_574 ?
Cr2 O6 1.953(3) . ?
Cr2 O12 1.968(3) 2_574 ?
Cr2 O12 1.968(3) . ?
Cr2 O16 1.973(3) . ?
Cr2 O16 1.973(3) 2_574 ?
O6 H6A 0.83(2) . ?
O12 H12A 0.84(2) . ?
O16 H16 0.85(2) . ?
Cu1 O20 2.204(3) . ?
Cu1 O26 1.964(3) . ?
Cu1 N1 2.000(3) 2_575 ?
Cu1 N4 1.974(4) . ?
Cu1 N7 2.036(4) 2_575 ?
O20 H20A 0.83(2) . ?
O20 H20B 0.84(2) . ?
O26 H26A 0.83(2) . ?
O26 H26B 0.85(2) . ?
N1 N4 1.376(5) . ?
N1 C1 1.310(6) . ?
N2 C8 1.335(6) . ?
N2 C12 1.321(6) . ?
N3 C2 1.384(17) . ?
N3 C9 1.304(13) . ?
N3 C11 1.440(12) . ?
N3A C2A 1.482(15) . ?
N3A C9A 1.29(2) . ?
N3A C11A 1.508(19) . ?
N4 C6 1.316(6) . ?
N5 H5 0.85(2) . ?
N5 C5 1.274(19) . ?
N5 C9 1.283(13) . ?
N5A H5A 0.86(2) . ?
N5A C5A 1.373(17) . ?
N5A C9A 1.439(17) . ?
N6 C1 1.359(5) . ?
N6 C3 1.501(6) . ?
N6 C6 1.335(6) . ?
N7 C4 1.354(6) . ?
N7 C10 1.333(6) . ?
C1 C4 1.465(6) . ?
C2 H2 0.9300 . ?
C2 C5 1.314(19) . ?
C2A H2A 0.9300 . ?
C2A C5A 1.449(16) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C7 1.483(8) . ?
C4 C8 1.369(7) . ?
C5 H5B 0.9300 . ?
C5A H5AA 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7BC 0.9700 . ?
C7 H7BD 0.9700 . ?
C7 H7AA 0.9700 . ?
C7 H7AB 0.9700 . ?
C7 C11 1.481(11) . ?
C7 C11A 1.351(17) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9A H9A 0.9300 . ?
C10 H10 0.9300 . ?
C10 C12 1.382(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C12 H12 0.9300 . ?
O7 H7A 0.868(19) . ?
O7 H7B 0.85(2) . ?
O13 H13A 0.84(2) . ?
O13 H13B 0.84(2) . ?
O15 H15A 0.84(2) . ?
O15 H15B 0.85(2) . ?
O15A H15C 0.85(2) . ?
O15A H15D 0.85(2) . ?
O27 H27A 0.85(2) . ?
O27 H27B 0.85(2) . ?
O29 H29A 0.85(2) . ?
O29 H29B 0.86(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Mo1 O1 70.11(10) 2_465 . ?
O9 Mo1 O1 92.36(15) . . ?
O9 Mo1 O4 159.52(16) . 2_465 ?
O9 Mo1 O10 101.07(16) . . ?
O9 Mo1 O18 96.80(17) . . ?
O10 Mo1 O1 71.61(12) . . ?
O10 Mo1 O4 83.81(12) . 2_465 ?
O10 Mo1 O18 148.70(13) . . ?
O18 Mo1 O1 82.23(13) . . ?
O18 Mo1 O4 71.07(12) . 2_465 ?
O31 Mo1 O1 160.96(15) . . ?
O31 Mo1 O4 93.10(14) . 2_465 ?
O31 Mo1 O9 105.68(18) . . ?
O31 Mo1 O10 98.43(17) . . ?
O31 Mo1 O18 101.21(17) . . ?
O2 Mo4 O1 160.55(15) . . ?
O2 Mo4 O8 93.71(16) . . ?
O2 Mo4 O10 96.18(17) . . ?
O2 Mo4 O14 100.74(17) . 2_465 ?
O2 Mo4 O30 106.25(19) . . ?
O8 Mo4 O1 70.12(11) . . ?
O10 Mo4 O1 71.76(13) . . ?
O10 Mo4 O8 82.79(12) . . ?
O10 Mo4 O14 149.60(14) . 2_465 ?
O14 Mo4 O1 84.57(13) 2_465 . ?
O14 Mo4 O8 71.14(12) 2_465 . ?
O30 Mo4 O1 91.40(16) . . ?
O30 Mo4 O8 158.78(16) . . ?
O30 Mo4 O10 101.72(16) . . ?
O30 Mo4 O14 97.55(15) . 2_465 ?
O4 Mo6 O8 70.64(11) 2_465 2_465 ?
O11 Mo6 O4 158.51(16) . 2_465 ?
O11 Mo6 O8 91.98(17) . 2_465 ?
O11 Mo6 O14 102.66(17) . . ?
O11 Mo6 O18 95.01(16) . . ?
O14 Mo6 O4 84.16(12) . 2_465 ?
O14 Mo6 O8 71.50(12) . 2_465 ?
O14 Mo6 O18 150.46(13) . . ?
O18 Mo6 O4 71.46(12) . 2_465 ?
O18 Mo6 O8 84.55(12) . 2_465 ?
O21 Mo6 O4 93.24(18) . 2_465 ?
O21 Mo6 O8 161.44(17) . 2_465 ?
O21 Mo6 O11 105.7(2) . . ?
O21 Mo6 O14 98.45(15) . . ?
O21 Mo6 O18 99.32(16) . . ?
O1 Cr1 O1 180.0 2_465 . ?
O1 Cr1 O4 84.18(12) . 2_465 ?
O1 Cr1 O4 95.82(12) . . ?
O1 Cr1 O4 95.82(12) 2_465 2_465 ?
O1 Cr1 O4 84.18(12) 2_465 . ?
O1 Cr1 O8 83.88(13) 2_465 2_465 ?
O1 Cr1 O8 96.12(13) . 2_465 ?
O1 Cr1 O8 83.88(13) . . ?
O1 Cr1 O8 96.12(13) 2_465 . ?
O4 Cr1 O4 180.0 2_465 . ?
O8 Cr1 O4 96.23(13) . 2_465 ?
O8 Cr1 O4 83.77(13) . . ?
O8 Cr1 O4 96.23(13) 2_465 . ?
O8 Cr1 O4 83.77(13) 2_465 2_465 ?
O8 Cr1 O8 180.00(13) 2_465 . ?
Mo1 O1 H1 120(4) . . ?
Mo4 O1 Mo1 92.51(11) . . ?
Mo4 O1 H1 116(4) . . ?
Cr1 O1 Mo1 102.86(12) . . ?
Cr1 O1 Mo4 102.86(13) . . ?
Cr1 O1 H1 118(4) . . ?
Mo1 O4 H4 117(4) 2_465 . ?
Mo6 O4 Mo1 94.06(11) 2_465 2_465 ?
Mo6 O4 H4 111(4) 2_465 . ?
Cr1 O4 Mo1 102.82(12) . 2_465 ?
Cr1 O4 Mo6 102.74(14) . 2_465 ?
Cr1 O4 H4 124(4) . . ?
Mo4 O8 H8A 115(4) . . ?
Mo6 O8 Mo4 94.17(11) 2_465 . ?
Mo6 O8 H8A 116(4) 2_465 . ?
Cr1 O8 Mo4 103.14(13) . . ?
Cr1 O8 Mo6 102.84(13) . 2_465 ?
Cr1 O8 H8A 121(4) . . ?
Mo1 O10 Mo4 118.87(17) . . ?
Mo6 O14 Mo4 119.13(16) . 2_465 ?
Mo1 O18 Mo6 118.69(17) . . ?
O12 Mo2 O16 69.98(11) . 2_574 ?
O17 Mo2 O12 162.10(14) . . ?
O17 Mo2 O16 95.02(15) . 2_574 ?
O17 Mo2 O22 100.16(16) . . ?
O17 Mo2 O24 98.06(16) . . ?
O19 Mo2 O12 90.75(15) . . ?
O19 Mo2 O16 158.12(14) . 2_574 ?
O19 Mo2 O17 105.59(17) . . ?
O19 Mo2 O22 97.76(17) . . ?
O19 Mo2 O24 101.48(18) . . ?
O22 Mo2 O12 84.46(13) . . ?
O22 Mo2 O16 70.91(12) . 2_574 ?
O22 Mo2 O24 148.78(13) . . ?
O24 Mo2 O12 71.01(12) . . ?
O24 Mo2 O16 82.45(13) . 2_574 ?
O5 Mo3 O6 89.72(16) . 2_574 ?
O5 Mo3 O12 156.54(16) . . ?
O5 Mo3 O24 96.47(16) . . ?
O5 Mo3 O28 102.09(17) . . ?
O12 Mo3 O6 69.46(11) . 2_574 ?
O23 Mo3 O5 105.7(2) . . ?
O23 Mo3 O6 163.19(16) . 2_574 ?
O23 Mo3 O12 96.46(17) . . ?
O23 Mo3 O24 101.09(18) . . ?
O23 Mo3 O28 98.54(18) . . ?
O24 Mo3 O6 83.46(13) . 2_574 ?
O24 Mo3 O12 71.25(12) . . ?
O28 Mo3 O6 71.09(13) . 2_574 ?
O28 Mo3 O12 81.84(13) . . ?
O28 Mo3 O24 148.14(15) . . ?
O3 Mo5 O6 91.92(16) . 2_574 ?
O3 Mo5 O16 159.36(17) . . ?
O3 Mo5 O22 96.22(18) . 2_574 ?
O3 Mo5 O28 100.37(18) . . ?
O16 Mo5 O6 70.44(11) . 2_574 ?
O22 Mo5 O6 81.82(13) 2_574 2_574 ?
O22 Mo5 O16 71.36(12) 2_574 . ?
O25 Mo5 O3 106.2(2) . . ?
O25 Mo5 O6 161.44(17) . 2_574 ?
O25 Mo5 O16 92.40(17) . . ?
O25 Mo5 O22 99.74(18) . 2_574 ?
O25 Mo5 O28 100.39(18) . . ?
O28 Mo5 O6 71.79(13) . 2_574 ?
O28 Mo5 O16 84.58(13) . . ?
O28 Mo5 O22 149.09(15) . 2_574 ?
O6 Cr2 O6 180.0 2_574 . ?
O6 Cr2 O12 95.85(13) 2_574 2_574 ?
O6 Cr2 O12 84.15(13) 2_574 . ?
O6 Cr2 O12 84.15(13) . 2_574 ?
O6 Cr2 O12 95.85(13) . . ?
O6 Cr2 O16 84.66(13) 2_574 . ?
O6 Cr2 O16 95.34(13) . . ?
O6 Cr2 O16 95.34(13) 2_574 2_574 ?
O6 Cr2 O16 84.66(13) . 2_574 ?
O12 Cr2 O12 180.00(7) . 2_574 ?
O12 Cr2 O16 95.98(13) . . ?
O12 Cr2 O16 84.02(13) . 2_574 ?
O12 Cr2 O16 95.98(13) 2_574 2_574 ?
O12 Cr2 O16 84.02(13) 2_574 . ?
O16 Cr2 O16 180.0 . 2_574 ?
Mo3 O6 H6A 124(4) 2_574 . ?
Mo5 O6 Mo3 91.79(12) 2_574 2_574 ?
Mo5 O6 H6A 122(4) 2_574 . ?
Cr2 O6 Mo3 102.52(13) . 2_574 ?
Cr2 O6 Mo5 102.21(13) . 2_574 ?
Cr2 O6 H6A 111(4) . . ?
Mo2 O12 H12A 118(4) . . ?
Mo3 O12 Mo2 93.88(11) . . ?
Mo3 O12 H12A 116(4) . . ?
Cr2 O12 Mo2 103.22(14) . . ?
Cr2 O12 Mo3 103.87(13) . . ?
Cr2 O12 H12A 118(4) . . ?
Mo2 O16 H16 115(4) 2_574 . ?
Mo5 O16 Mo2 93.92(11) . 2_574 ?
Mo5 O16 H16 120(4) . . ?
Cr2 O16 Mo2 102.73(13) . 2_574 ?
Cr2 O16 Mo5 102.62(12) . . ?
Cr2 O16 H16 118(3) . . ?
Mo2 O22 Mo5 119.10(15) . 2_574 ?
Mo2 O24 Mo3 118.72(15) . . ?
Mo5 O28 Mo3 120.26(17) . . ?
O26 Cu1 O20 90.69(14) . . ?
O26 Cu1 N1 157.53(16) . 2_575 ?
O26 Cu1 N4 90.91(16) . . ?
O26 Cu1 N7 92.28(16) . 2_575 ?
N1 Cu1 O20 109.31(13) 2_575 . ?
N1 Cu1 N7 79.22(15) 2_575 2_575 ?
N4 Cu1 O20 94.88(15) . . ?
N4 Cu1 N1 97.26(14) . 2_575 ?
N4 Cu1 N7 176.47(15) . 2_575 ?
N7 Cu1 O20 86.58(16) 2_575 . ?
Cu1 O20 H20A 109(4) . . ?
Cu1 O20 H20B 119(4) . . ?
H20A O20 H20B 114(6) . . ?
Cu1 O26 H26A 117(4) . . ?
Cu1 O26 H26B 127(4) . . ?
H26A O26 H26B 107(6) . . ?
N4 N1 Cu1 136.2(3) . 2_575 ?
C1 N1 Cu1 115.0(3) . 2_575 ?
C1 N1 N4 108.4(3) . . ?
C12 N2 C8 117.4(5) . . ?
C2 N3 C11 122.8(11) . . ?
C9 N3 C2 106.0(10) . . ?
C9 N3 C11 131.2(11) . . ?
C2A N3A C11A 114.5(13) . . ?
C9A N3A C2A 119.3(14) . . ?
C9A N3A C11A 126.1(15) . . ?
N1 N4 Cu1 126.2(3) . . ?
C6 N4 Cu1 128.4(3) . . ?
C6 N4 N1 105.4(4) . . ?
C5 N5 H5 147(6) . . ?
C5 N5 C9 107.5(11) . . ?
C9 N5 H5 105(6) . . ?
C5A N5A H5A 108(9) . . ?
C5A N5A C9A 102.3(17) . . ?
C9A N5A H5A 127(10) . . ?
C1 N6 C3 130.3(4) . . ?
C6 N6 C1 105.1(4) . . ?
C6 N6 C3 124.3(4) . . ?
C4 N7 Cu1 116.5(3) . 2_575 ?
C10 N7 Cu1 126.6(3) . 2_575 ?
C10 N7 C4 116.8(4) . . ?
N1 C1 N6 109.4(4) . . ?
N1 C1 C4 118.5(4) . . ?
N6 C1 C4 132.0(4) . . ?
N3 C2 H2 128.0 . . ?
C5 C2 N3 104.0(13) . . ?
C5 C2 H2 128.0 . . ?
N3A C2A H2A 134.0 . . ?
C5A C2A N3A 92.0(14) . . ?
C5A C2A H2A 134.0 . . ?
N6 C3 H3A 109.2 . . ?
N6 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C7 C3 N6 111.9(5) . . ?
C7 C3 H3A 109.2 . . ?
C7 C3 H3B 109.2 . . ?
N7 C4 C1 110.7(4) . . ?
N7 C4 C8 121.3(4) . . ?
C8 C4 C1 128.0(4) . . ?
N5 C5 C2 111.8(14) . . ?
N5 C5 H5B 124.1 . . ?
C2 C5 H5B 124.1 . . ?
N5A C5A C2A 119.4(16) . . ?
N5A C5A H5AA 120.3 . . ?
C2A C5A H5AA 120.3 . . ?
N4 C6 N6 111.8(4) . . ?
N4 C6 H6 124.1 . . ?
N6 C6 H6 124.1 . . ?
C3 C7 H7BC 108.8 . . ?
C3 C7 H7BD 108.8 . . ?
C3 C7 H7AA 105.9 . . ?
C3 C7 H7AB 105.9 . . ?
H7BC C7 H7BD 107.7 . . ?
H7AA C7 H7AB 106.3 . . ?
C11 C7 C3 113.9(7) . . ?
C11 C7 H7BC 108.8 . . ?
C11 C7 H7BD 108.8 . . ?
C11A C7 C3 125.5(9) . . ?
C11A C7 H7AA 105.9 . . ?
C11A C7 H7AB 105.9 . . ?
N2 C8 C4 121.4(5) . . ?
N2 C8 H8 119.3 . . ?
C4 C8 H8 119.3 . . ?
N3 C9 H9 124.6 . . ?
N5 C9 N3 110.7(11) . . ?
N5 C9 H9 124.6 . . ?
N3A C9A N5A 106.8(19) . . ?
N3A C9A H9A 126.6 . . ?
N5A C9A H9A 126.6 . . ?
N7 C10 H10 119.5 . . ?
N7 C10 C12 121.1(5) . . ?
C12 C10 H10 119.5 . . ?
N3 C11 C7 113.7(9) . . ?
N3 C11 H11A 108.8 . . ?
N3 C11 H11B 108.8 . . ?
C7 C11 H11A 108.8 . . ?
C7 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N3A C11A H11C 107.9 . . ?
N3A C11A H11D 107.9 . . ?
C7 C11A N3A 117.7(12) . . ?
C7 C11A H11C 107.9 . . ?
C7 C11A H11D 107.9 . . ?
H11C C11A H11D 107.2 . . ?
N2 C12 C10 121.9(5) . . ?
N2 C12 H12 119.0 . . ?
C10 C12 H12 119.0 . . ?
H7A O7 H7B 94(7) . . ?
H13A O13 H13B 96(7) . . ?
H15A O15 H15B 118(4) . . ?
H15C O15A H15D 116(4) . . ?
H27A O27 H27B 119(4) . . ?
H29A O29 H29B 111(10) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O13 0.822(19) 1.85(2) 2.675(5) 176(5) . yes
O4 H4 O27 0.835(19) 1.86(2) 2.699(6) 177(5) . yes
O8 H8A N2 0.839(19) 1.93(2) 2.746(5) 164(5) 2_565 yes
O6 H6A O13 0.83(2) 2.19(4) 2.797(5) 131(4) 1_554 yes
O12 H12A O30 0.84(2) 1.87(2) 2.699(4) 169(5) 1_554 yes
O16 H16 O9 0.85(2) 1.88(2) 2.726(4) 171(5) 1_554 yes
O20 H20A O24 0.83(2) 1.88(2) 2.707(4) 169(6) 2_575 yes
O20 H20B O18 0.84(2) 1.88(2) 2.723(5) 179(6) . yes
O26 H26A O15 0.83(2) 1.68(2) 2.512(11) 174(7) . yes
O26 H26A O15A 0.83(2) 1.92(5) 2.68(3) 151(6) . yes
O26 H26B O11 0.85(2) 1.91(3) 2.706(5) 154(6) . yes
N5 H5 O29 0.85(2) 1.92(5) 2.665(11) 145(7) . yes
C2 H2 O2 0.93 2.08 3.014(14) 177.0 1_554 yes
O7 H7A O25 0.868(19) 2.230(19) 3.039(6) 155(5) 1_456 yes
O7 H7B O31 0.85(2) 2.19(5) 2.936(6) 147(8) 1_455 yes
O13 H13A O27 0.84(2) 2.19(4) 2.965(7) 153(7) . yes
O13 H13B O5 0.84(2) 2.22(2) 3.041(6) 166(5) 2_575 yes
O15 H15A O22 0.84(2) 2.07(4) 2.905(13) 169(16) . yes
O15 H15B O3 0.85(2) 1.84(4) 2.669(11) 166(17) 1_455 yes
O15A H15C O3 0.85(2) 1.96(13) 2.72(2) 147(21) 1_455 yes
O15A H15D O25 0.85(2) 2.20(2) 3.03(2) 164(11) 2_574 yes
O27 H27A O7 0.85(2) 1.99(5) 2.781(8) 156(10) . yes
O27 H27B O29 0.85(2) 2.18(3) 2.963(9) 154(5) 2_465 yes
O29 H29A O22 0.85(2) 2.14(6) 2.794(6) 133(8) 2_464 yes
O29 H29B O14 0.86(2) 1.86(2) 2.710(6) 170(8) . yes

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
Cu1 N1 N4 Cu1 8.4(6) 2_575 . . . ?
Cu1 N1 N4 C6 -172.0(4) 2_575 . . . ?
Cu1 N1 C1 N6 173.7(3) 2_575 . . . ?
Cu1 N1 C1 C4 -3.2(6) 2_575 . . . ?
Cu1 N4 C6 N6 -179.7(3) . . . . ?
Cu1 N7 C4 C1 -1.3(5) 2_575 . . . ?
Cu1 N7 C4 C8 179.5(4) 2_575 . . . ?
Cu1 N7 C10 C12 -176.7(4) 2_575 . . . ?
N1 N4 C6 N6 0.7(5) . . . . ?
N1 C1 C4 N7 3.0(6) . . . . ?
N1 C1 C4 C8 -177.9(5) . . . . ?
N3 C2 C5 N5 -1.1(18) . . . . ?
N3A C2A C5A N5A 4.7(19) . . . . ?
N4 N1 C1 N6 0.2(5) . . . . ?
N4 N1 C1 C4 -176.7(4) . . . . ?
N6 C1 C4 N7 -173.1(5) . . . . ?
N6 C1 C4 C8 6.1(9) . . . . ?
N6 C3 C7 C11 -165.0(7) . . . . ?
N6 C3 C7 C11A -70.1(12) . . . . ?
N7 C4 C8 N2 -3.1(9) . . . . ?
N7 C10 C12 N2 -1.6(9) . . . . ?
C1 N1 N4 Cu1 179.9(3) . . . . ?
C1 N1 N4 C6 -0.6(5) . . . . ?
C1 N6 C3 C7 -82.5(7) . . . . ?
C1 N6 C6 N4 -0.6(6) . . . . ?
C1 C4 C8 N2 177.8(5) . . . . ?
C2 N3 C9 N5 0.8(12) . . . . ?
C2 N3 C11 C7 85.6(13) . . . . ?
C2A N3A C9A N5A 2(2) . . . . ?
C2A N3A C11A C7 125.2(15) . . . . ?
C3 N6 C1 N1 -173.6(5) . . . . ?
C3 N6 C1 C4 2.7(9) . . . . ?
C3 N6 C6 N4 173.7(4) . . . . ?
C3 C7 C11 N3 67.9(12) . . . . ?
C3 C7 C11A N3A -49.9(19) . . . . ?
C4 N7 C10 C12 -1.4(8) . . . . ?
C5 N5 C9 N3 -1.5(14) . . . . ?
C5A N5A C9A N3A 1(2) . . . . ?
C6 N6 C1 N1 0.3(5) . . . . ?
C6 N6 C1 C4 176.6(5) . . . . ?
C6 N6 C3 C7 104.6(6) . . . . ?
C8 N2 C12 C10 2.3(9) . . . . ?
C9 N3 C2 C5 0.2(14) . . . . ?
C9 N3 C11 C7 -94.8(14) . . . . ?
C9 N5 C5 C2 1.6(17) . . . . ?
C9A N3A C2A C5A -3.7(19) . . . . ?
C9A N3A C11A C7 -53(2) . . . . ?
C9A N5A C5A C2A -4(2) . . . . ?
C10 N7 C4 C1 -177.1(4) . . . . ?
C10 N7 C4 C8 3.7(8) . . . . ?
C11 N3 C2 C5 179.9(11) . . . . ?
C11 N3 C9 N5 -178.9(10) . . . . ?
C11A N3A C2A C5A 177.6(13) . . . . ?
C11A N3A C9A N5A -179.7(14) . . . . ?
C12 N2 C8 C4 0.0(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_1
_audit_block_doi                 10.5517/ccdc.csd.cc282tfm
_database_code_depnum_ccdc_archive 'CCDC 2088080'
_audit_update_record             
;
2021-11-30 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_audit_creation_date             2021-11-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H43 Co2 N12 O41 P W11, 4.5(H2 O)'
_chemical_formula_sum            'C26 H52 Co2 N12 O45.50 P W11'
_chemical_formula_weight         3431.97
_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'
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      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                   19.0455(16)
_cell_length_b                   14.5002(12)
_cell_length_c                   23.178(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.8350(10)
_cell_angle_gamma                90
_cell_volume                     6367.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.85
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    20.420
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1475 before and 0.0532 after correction.
The Ratio of minimum to maximum transmission is 0.5149.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.580
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6156
_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  0.0755
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            96373
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.766
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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                9184
_reflns_number_total             11829
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.826
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.226
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         11829
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.045
_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)+(0.0202P)²+35.5920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0620
_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) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O11) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(O43)
\\sim Ueq, Uanis(O47) \\sim Ueq, Uanis(O45) \\sim Ueq, Uanis(O39) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O11(0.5) H11C(0.5) H11D(0.5) O23(0.5) H23A(0.5) H23B(0.5) O43(0.5)
 H43A(0.5) H43B(0.5) O45(0.5) H45A(0.5) H45B(0.5) O47(0.5) H47A(0.5) H47B(0.5)
4.a Riding coordinates:
 O21(H21C,H21D), O25(H25A,H25B), O46(H46A,H46B), O11(H11C,H11D), O23(H23A,
 H23B), O39(H39A,H39B), O43(H43A,H43B), O45(H45A,H45B), O47(H47A,H47B)
4.b Ternary CH refined with riding coordinates:
 N3(H3)
4.c Secondary CH2 refined with riding coordinates:
 N5(H5A,H5B), N11(H11A,H11B), C2(H2A,H2B), C7(H7A,H7B), C9(H9A,H9B), C10(H10A,
 H10B), C12(H12A,H12B), C13(H13A,H13B), C17(H17A,H17B), C19(H19A,H19B),
 C21(H21A,H21B), C22(H22A,H22B), C24(H24A,H24B), C25(H25C,H25D)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C8(H8), C14(H14), C15(H15), C16(H16), C18(H18),
 C23(H23), C26(H26)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.27105(2) 0.94055(2) 0.64437(2) 0.01839(8) Uani 1 1 d . . . . .
W2 W 0.16360(2) 0.65645(3) 0.45451(2) 0.02422(9) Uani 1 1 d . . . . .
W3 W 0.11222(2) 0.78943(3) 0.64493(2) 0.02391(9) Uani 1 1 d . . . . .
W4 W 0.27442(2) 0.47896(3) 0.53469(2) 0.02332(9) Uani 1 1 d . . . . .
W5 W 0.16359(2) 0.87875(3) 0.50618(2) 0.02503(9) Uani 1 1 d . . . . .
W6 W 0.41832(2) 0.85971(3) 0.58978(2) 0.02219(9) Uani 1 1 d . . . . .
W7 W 0.11436(2) 0.56830(3) 0.59484(2) 0.02368(9) Uani 1 1 d . . . . .
W8 W 0.37417(2) 0.53899(3) 0.66413(2) 0.02363(9) Uani 1 1 d . . . . .
W9 W 0.31137(2) 0.79393(3) 0.45125(2) 0.02547(9) Uani 1 1 d . . . . .
W10 W 0.21765(2) 0.62954(3) 0.72165(2) 0.02353(9) Uani 1 1 d . . . . .
W11 W 0.41937(2) 0.61814(3) 0.53346(2) 0.02350(9) Uani 1 1 d . . . . .
Co1 Co 0.67601(6) 0.46171(8) 0.70292(5) 0.0208(3) Uani 1 1 d . . . . .
Co2 Co 0.37064(6) 0.77543(8) 0.71025(5) 0.0204(3) Uani 1 1 d . . . . .
P1 P 0.26783(11) 0.71295(15) 0.58749(9) 0.0140(4) Uani 1 1 d . . . . .
O1 O 0.3191(3) 0.9036(4) 0.7126(2) 0.0170(13) Uani 1 1 d . . . . .
O2 O 0.4889(3) 0.9207(5) 0.5698(3) 0.0343(17) Uani 1 1 d . . . . .
O3 O 0.0463(3) 0.4917(5) 0.5850(3) 0.0347(17) Uani 1 1 d . . . . .
O4 O 0.3609(3) 0.5153(4) 0.5046(3) 0.0278(15) Uani 1 1 d . . . . .
O5 O 0.2383(3) 0.7448(4) 0.5267(2) 0.0185(13) Uani 1 1 d . . . . .
O6 O 0.1433(3) 0.7225(4) 0.7126(2) 0.0256(15) Uani 1 1 d . . . . .
O7 O 0.2496(3) 1.0523(4) 0.6585(3) 0.0288(15) Uani 1 1 d . . . . .
O8 O 0.1915(3) 0.4965(4) 0.5732(3) 0.0255(15) Uani 1 1 d . . . . .
O9 O 0.2047(4) 0.5844(5) 0.7883(3) 0.0426(19) Uani 1 1 d . . . . .
O10 O 0.2350(3) 0.8807(4) 0.4536(2) 0.0289(15) Uani 1 1 d . . . . .
O12 O 0.2274(3) 0.5588(4) 0.4765(2) 0.0257(15) Uani 1 1 d . . . . .
O13 O 0.4937(3) 0.5994(5) 0.5009(3) 0.0340(17) Uani 1 1 d . . . . .
O14 O 0.4384(3) 0.5520(4) 0.6034(3) 0.0258(15) Uani 1 1 d . . . . .
O15 O 0.0430(3) 0.8486(5) 0.6680(3) 0.0373(17) Uani 1 1 d . . . . .
O16 O 0.3557(3) 0.9581(4) 0.6076(2) 0.0215(14) Uani 1 1 d . . . . .
O17 O 0.4177(4) 0.4586(5) 0.7085(3) 0.0385(18) Uani 1 1 d . . . . .
O18 O 0.2377(3) 0.7127(4) 0.4163(2) 0.0276(15) Uani 1 1 d . . . . .
O19 O 0.2621(4) 0.3731(5) 0.5037(3) 0.0396(18) Uani 1 1 d . . . . .
O20 O 0.1450(3) 0.5524(4) 0.6729(3) 0.0271(15) Uani 1 1 d . . . . .
O21 O 0.7346(6) 0.7005(7) 0.9198(5) 0.113(4) Uani 1 1 d . U . . .
H21C H 0.734831 0.662687 0.891817 0.170 Uiso 1 1 d R U . . .
H21D H 0.767571 0.738287 0.914817 0.170 Uiso 1 1 d R U . . .
O22 O 0.3246(3) 0.4518(4) 0.6051(3) 0.0286(15) Uani 1 1 d . . . . .
O24 O 0.1225(3) 0.7779(4) 0.4577(2) 0.0294(15) Uani 1 1 d . . . . .
O25 O 0.6613(4) 0.5167(5) 0.6165(3) 0.0436(19) Uani 1 1 d . . . . .
H25A H 0.661378 0.472652 0.592233 0.065 Uiso 1 1 d R U . . .
H25B H 0.697058 0.549132 0.610364 0.065 Uiso 1 1 d R U . . .
O26 O 0.2834(3) 0.5461(4) 0.6928(3) 0.0251(14) Uani 1 1 d . . . . .
O27 O 0.1134(3) 0.8300(4) 0.5658(3) 0.0275(15) Uani 1 1 d . . . . .
O28 O 0.1884(3) 0.8752(4) 0.6613(2) 0.0229(14) Uani 1 1 d . . . . .
O29 O 0.1124(3) 0.6101(5) 0.3973(3) 0.0354(17) Uani 1 1 d . . . . .
O30 O 0.3647(3) 0.6868(4) 0.4730(2) 0.0250(15) Uani 1 1 d . . . . .
O31 O 0.3113(3) 0.7893(4) 0.6185(2) 0.0185(13) Uani 1 1 d . . . . .
O32 O 0.2239(3) 0.9337(4) 0.5634(2) 0.0233(14) Uani 1 1 d . . . . .
O33 O 0.3505(4) 0.8313(5) 0.3922(3) 0.0418(19) Uani 1 1 d . . . . .
O34 O 0.4007(3) 0.6463(4) 0.6946(2) 0.0243(14) Uani 1 1 d . . . . .
O35 O 0.1095(4) 0.9663(5) 0.4793(3) 0.0379(17) Uani 1 1 d . . . . .
O36 O 0.1157(3) 0.6225(4) 0.5184(2) 0.0258(15) Uani 1 1 d . . . . .
O37 O 0.2061(3) 0.6867(4) 0.6221(2) 0.0188(13) Uani 1 1 d . . . . .
O38 O 0.0668(3) 0.6789(4) 0.6154(3) 0.0260(15) Uani 1 1 d . . . . .
O40 O 0.4444(3) 0.8358(4) 0.6637(2) 0.0237(14) Uani 1 1 d . . . . .
O41 O 0.3145(3) 0.6273(4) 0.5817(2) 0.0192(13) Uani 1 1 d . . . . .
O42 O 0.2839(3) 0.7148(4) 0.7375(2) 0.0231(14) Uani 1 1 d . . . . .
O44 O 0.3609(3) 0.8561(4) 0.5123(2) 0.0270(15) Uani 1 1 d . . . . .
O46 O 0.7440(3) 0.3535(4) 0.6890(3) 0.0324(16) Uani 1 1 d . . . . .
H46A H 0.734629 0.332603 0.654511 0.049 Uiso 1 1 d R U . . .
H46B H 0.735589 0.307833 0.710791 0.049 Uiso 1 1 d R U . . .
O48 O 0.4398(3) 0.7338(4) 0.5680(2) 0.0264(15) Uani 1 1 d . . . . .
N1 N 0.5081(4) 0.8138(5) 0.8642(3) 0.0220(17) Uani 1 1 d . . . . .
N2 N 0.9693(4) 0.6411(6) 0.7970(3) 0.034(2) Uani 1 1 d . . . . .
N3 N 0.6209(5) 0.6948(6) 0.9841(3) 0.035(2) Uani 1 1 d . . . . .
H3 H 0.663599 0.713032 0.966750 0.042 Uiso 1 1 calc R U . . .
N4 N 0.4310(4) 0.8031(5) 0.7891(3) 0.0205(17) Uani 1 1 d . . . . .
N5 N 0.9807(5) 0.6861(7) 0.9181(4) 0.047(3) Uani 1 1 d . . . . .
H5A H 1.026926 0.686161 0.928843 0.057 Uiso 1 1 calc R U . . .
H5B H 0.958634 0.699582 0.949077 0.057 Uiso 1 1 calc R U . . .
N6 N 0.7717(4) 0.5417(5) 0.7072(3) 0.0263(18) Uani 1 1 d . . . . .
N7 N 0.7809(4) 0.6004(6) 0.6608(3) 0.033(2) Uani 1 1 d . . . . .
N8 N 0.8848(4) 0.5514(6) 0.6981(3) 0.0298(19) Uani 1 1 d . . . . .
N9 N 0.9269(5) 0.7521(7) 0.5178(4) 0.043(2) Uani 1 1 d . . . . .
N10 N 0.4120(4) 0.8758(5) 0.8225(3) 0.0240(17) Uani 1 1 d . . . . .
N11 N 0.6908(7) 0.6271(8) 1.0923(5) 0.087(4) Uani 1 1 d . . . . .
H11A H 0.730688 0.616815 1.114760 0.105 Uiso 1 1 calc R U . . .
H11B H 0.655075 0.607035 1.110858 0.105 Uiso 1 1 calc R U . . .
N12 N 0.6136(4) 0.5658(5) 0.7377(3) 0.0234(17) Uani 1 1 d . . . . .
C1 C 0.4888(5) 0.7683(6) 0.8144(3) 0.0193(19) Uani 1 1 d . . . . .
C2 C 0.6174(6) 0.7485(8) 1.0389(5) 0.049(3) Uani 1 1 d . . . . .
H2A H 0.575288 0.731464 1.056601 0.058 Uiso 1 1 calc R U . . .
H2B H 0.614856 0.813891 1.030092 0.058 Uiso 1 1 calc R U . . .
C3 C 0.9033(6) 0.7969(8) 0.5620(5) 0.050(3) Uani 1 1 d . . . . .
H3A H 0.902207 0.861007 0.561047 0.060 Uiso 1 1 calc R U . . .
C4 C 0.4587(5) 0.8801(6) 0.8667(4) 0.023(2) Uani 1 1 d . . . . .
H4 H 0.458481 0.923123 0.896468 0.027 Uiso 1 1 calc R U . . .
C5 C 0.8335(5) 0.5140(7) 0.7272(4) 0.032(2) Uani 1 1 d . . . . .
H5 H 0.842004 0.473118 0.758042 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5332(5) 0.6971(6) 0.7891(4) 0.025(2) Uani 1 1 d . . . . .
C7 C 0.9965(5) 0.6199(8) 0.7410(4) 0.043(3) Uani 1 1 d . . . . .
H7A H 1.046797 0.607966 0.747617 0.051 Uiso 1 1 calc R U . . .
H7B H 0.989783 0.673261 0.715798 0.051 Uiso 1 1 calc R U . . .
C8 C 0.5166(5) 0.6045(7) 0.7904(4) 0.030(2) Uani 1 1 d . . . . .
H8 H 0.477707 0.584679 0.808254 0.035 Uiso 1 1 calc R U . . .
C9 C 0.6267(7) 0.5946(8) 0.9999(5) 0.058(4) Uani 1 1 d . . . . .
H9A H 0.585994 0.576226 1.019097 0.070 Uiso 1 1 calc R U . . .
H9B H 0.627360 0.557882 0.964962 0.070 Uiso 1 1 calc R U . . .
C10 C 0.9589(7) 0.5934(8) 0.8966(5) 0.053(3) Uani 1 1 d . . . . .
H10A H 0.907793 0.590519 0.889860 0.063 Uiso 1 1 calc R U . . .
H10B H 0.974338 0.547411 0.925546 0.063 Uiso 1 1 calc R U . . .
C11 C 0.8797(5) 0.6567(7) 0.6102(4) 0.032(2) Uani 1 1 d . . . . .
C12 C 0.9606(5) 0.5374(8) 0.7106(4) 0.036(3) Uani 1 1 d . . . . .
H12A H 0.981131 0.526140 0.674679 0.043 Uiso 1 1 calc R U . . .
H12B H 0.968928 0.483302 0.734996 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5691(5) 0.7963(7) 0.9066(4) 0.029(2) Uani 1 1 d . . . . .
H13A H 0.575974 0.848527 0.932761 0.034 Uiso 1 1 calc R U . . .
H13B H 0.611125 0.789695 0.886640 0.034 Uiso 1 1 calc R U . . .
C14 C 0.9305(6) 0.6615(8) 0.5206(5) 0.046(3) Uani 1 1 d . . . . .
H14 H 0.950383 0.629970 0.491291 0.055 Uiso 1 1 calc R U . . .
C15 C 0.8803(6) 0.7526(8) 0.6091(5) 0.047(3) Uani 1 1 d . . . . .
H15 H 0.865375 0.786282 0.639706 0.057 Uiso 1 1 calc R U . . .
C16 C 0.5585(5) 0.5411(7) 0.7647(4) 0.029(2) Uani 1 1 d . . . . .
H16 H 0.547372 0.478824 0.766591 0.035 Uiso 1 1 calc R U . . .
C17 C 0.6825(8) 0.7290(9) 1.0810(5) 0.067(4) Uani 1 1 d . . . . .
H17A H 0.724155 0.752300 1.064923 0.081 Uiso 1 1 calc R U . . .
H17B H 0.678320 0.760888 1.117269 0.081 Uiso 1 1 calc R U . . .
C18 C 0.6304(6) 0.6557(7) 0.7375(5) 0.043(3) Uani 1 1 d . . . . .
H18 H 0.670001 0.673496 0.719902 0.052 Uiso 1 1 calc R U . . .
C19 C 0.9903(7) 0.5730(8) 0.8413(4) 0.049(3) Uani 1 1 d . . . . .
H19A H 1.041397 0.572333 0.848738 0.058 Uiso 1 1 calc R U . . .
H19B H 0.975238 0.512294 0.827448 0.058 Uiso 1 1 calc R U . . .
C20 C 0.8486(5) 0.6049(7) 0.6571(4) 0.026(2) Uani 1 1 d . . . . .
C21 C 0.6920(9) 0.5774(10) 1.0388(7) 0.092(6) Uani 1 1 d . . . . .
H21A H 0.696370 0.511885 1.046895 0.110 Uiso 1 1 calc R U . . .
H21B H 0.732611 0.596462 1.019729 0.110 Uiso 1 1 calc R U . . .
C22 C 0.5586(5) 0.7110(8) 0.9408(4) 0.040(3) Uani 1 1 d . . . . .
H22A H 0.516393 0.717288 0.960656 0.048 Uiso 1 1 calc R U . . .
H22B H 0.552175 0.658539 0.914794 0.048 Uiso 1 1 calc R U . . .
C23 C 0.9056(5) 0.6105(7) 0.5655(4) 0.036(3) Uani 1 1 d . . . . .
H23 H 0.906736 0.546384 0.564996 0.044 Uiso 1 1 calc R U . . .
C24 C 0.9637(7) 0.7589(9) 0.8720(5) 0.059(4) Uani 1 1 d . . . . .
H24A H 0.982354 0.817988 0.885939 0.070 Uiso 1 1 calc R U . . .
H24B H 0.912934 0.764758 0.863844 0.070 Uiso 1 1 calc R U . . .
C25 C 0.9958(7) 0.7326(8) 0.8169(5) 0.058(4) Uani 1 1 d . . . . .
H25C H 0.983299 0.778234 0.787052 0.069 Uiso 1 1 calc R U . . .
H25D H 1.046846 0.730980 0.824390 0.069 Uiso 1 1 calc R U . . .
C26 C 0.5912(6) 0.7239(7) 0.7626(5) 0.055(4) Uani 1 1 d . . . . .
H26 H 0.604061 0.785723 0.761407 0.066 Uiso 1 1 calc R U . . .
O11 O 0.5933(10) 0.5801(16) 1.1690(8) 0.097(7) Uani 0.5 1 d . U P . .
H11C H 0.550186 0.574774 1.175021 0.145 Uiso 0.5 1 d R U P . .
H11D H 0.603426 0.635904 1.177421 0.145 Uiso 0.5 1 d R U P . .
O23 O 0.7313(14) 0.6439(18) 1.2150(10) 0.127(9) Uani 0.5 1 d . U P . .
H23A H 0.771471 0.642644 1.202102 0.190 Uiso 0.5 1 d R U P . .
H23B H 0.734661 0.605484 1.242812 0.190 Uiso 0.5 1 d R U P . .
O39 O 0.1774(6) 1.0396(8) 0.3702(5) 0.111(4) Uani 1 1 d . U . . .
H39A H 0.177825 0.999984 0.343046 0.166 Uiso 1 1 d R U . . .
H39B H 0.166615 1.009204 0.398526 0.166 Uiso 1 1 d R U . . .
O43 O 0.7768(10) 0.8352(13) 0.8365(9) 0.086(6) Uani 0.5 1 d . U P . .
H43A H 0.797828 0.877019 0.819123 0.130 Uiso 0.5 1 d R U P . .
H43B H 0.747408 0.851509 0.859233 0.130 Uiso 0.5 1 d R U P . .
O45 O 0.1063(11) 0.4020(13) 0.7490(9) 0.090(6) Uani 0.5 1 d . U P . .
H45A H 0.127305 0.451261 0.761150 0.136 Uiso 0.5 1 d R U P . .
H45B H 0.133315 0.384691 0.721890 0.136 Uiso 0.5 1 d R U P . .
O47 O 0.8274(15) 0.713(2) 0.7808(12) 0.149(11) Uani 0.5 1 d . U P . .
H47A H 0.794404 0.733947 0.799258 0.224 Uiso 0.5 1 d R U P . .
H47B H 0.856564 0.678257 0.799948 0.224 Uiso 0.5 1 d R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O1 1.825(5) . ?
W1 O7 1.711(6) . ?
W1 O16 1.914(6) . ?
W1 O28 1.912(6) . ?
W1 O31 2.418(6) . ?
W1 O32 1.998(5) . ?
W2 O5 2.445(5) . ?
W2 O12 1.901(6) . ?
W2 O18 1.923(6) . ?
W2 O24 1.932(6) . ?
W2 O29 1.702(6) . ?
W2 O36 1.882(6) . ?
W3 O6 1.888(6) . ?
W3 O15 1.703(6) . ?
W3 O27 1.928(6) . ?
W3 O28 1.920(6) . ?
W3 O37 2.427(6) . ?
W3 O38 1.915(6) . ?
W4 O4 1.926(6) . ?
W4 O8 1.909(6) . ?
W4 O12 1.928(6) . ?
W4 O19 1.701(7) . ?
W4 O22 1.847(6) . ?
W4 O41 2.495(6) . ?
W5 O5 2.426(6) . ?
W5 O10 1.917(6) . ?
W5 O24 1.959(6) . ?
W5 O27 1.896(6) . ?
W5 O32 1.845(6) . ?
W5 O35 1.712(6) . ?
W6 O2 1.711(6) . ?
W6 O16 1.931(6) . ?
W6 O31 2.432(6) . ?
W6 O40 1.770(6) . ?
W6 O44 2.007(6) . ?
W6 O48 1.949(6) . ?
W7 O3 1.706(6) . ?
W7 O8 1.909(6) . ?
W7 O20 1.857(6) . ?
W7 O36 1.942(6) . ?
W7 O37 2.485(6) . ?
W7 O38 1.925(6) . ?
W8 O14 1.965(6) . ?
W8 O17 1.712(6) . ?
W8 O22 2.025(6) . ?
W8 O26 1.916(6) . ?
W8 O34 1.761(6) . ?
W8 O41 2.478(5) . ?
W9 O5 2.448(5) . ?
W9 O10 1.928(6) . ?
W9 O18 1.945(6) . ?
W9 O30 1.896(6) . ?
W9 O33 1.712(6) . ?
W9 O44 1.852(6) . ?
W10 O6 1.951(6) . ?
W10 O9 1.718(6) . ?
W10 O20 2.032(6) . ?
W10 O26 1.911(6) . ?
W10 O37 2.441(5) . ?
W10 O42 1.778(6) . ?
W11 O4 1.940(6) . ?
W11 O13 1.693(6) . ?
W11 O14 1.886(6) . ?
W11 O30 1.934(6) . ?
W11 O41 2.388(5) . ?
W11 O48 1.882(6) . ?
Co1 O1 2.125(5) 2_646 ?
Co1 O25 2.148(6) . ?
Co1 O46 2.080(6) . ?
Co1 N6 2.154(8) . ?
Co1 N10 2.124(8) 2_646 ?
Co1 N12 2.130(7) . ?
Co2 O1 2.105(6) . ?
Co2 O31 2.313(6) . ?
Co2 O34 2.002(6) . ?
Co2 O40 2.052(6) . ?
Co2 O42 2.028(6) . ?
Co2 N4 2.097(7) . ?
P1 O5 1.535(6) . ?
P1 O31 1.519(6) . ?
P1 O37 1.537(6) . ?
P1 O41 1.542(6) . ?
O21 H21C 0.8504 . ?
O21 H21D 0.8498 . ?
O25 H25A 0.8511 . ?
O25 H25B 0.8511 . ?
O46 H46A 0.8572 . ?
O46 H46B 0.8573 . ?
N1 C1 1.347(10) . ?
N1 C4 1.351(11) . ?
N1 C13 1.465(10) . ?
N2 C7 1.478(12) . ?
N2 C19 1.452(13) . ?
N2 C25 1.477(14) . ?
N3 H3 0.9800 . ?
N3 C2 1.497(13) . ?
N3 C9 1.500(14) . ?
N3 C22 1.493(12) . ?
N4 N10 1.377(10) . ?
N4 C1 1.295(11) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 C10 1.479(14) . ?
N5 C24 1.513(15) . ?
N6 N7 1.397(10) . ?
N6 C5 1.284(12) . ?
N7 C20 1.302(11) . ?
N8 C5 1.357(12) . ?
N8 C12 1.457(12) . ?
N8 C20 1.359(12) . ?
N9 C3 1.329(13) . ?
N9 C14 1.318(13) . ?
N10 C4 1.289(11) . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
N11 C17 1.506(16) . ?
N11 C21 1.436(17) . ?
N12 C16 1.325(11) . ?
N12 C18 1.341(12) . ?
C1 C6 1.492(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C17 1.524(16) . ?
C3 H3A 0.9300 . ?
C3 C15 1.375(14) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C8 1.380(13) . ?
C6 C26 1.374(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C12 1.514(14) . ?
C8 H8 0.9300 . ?
C8 C16 1.389(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C21 1.480(18) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C19 1.498(15) . ?
C11 C15 1.390(15) . ?
C11 C20 1.494(13) . ?
C11 C23 1.367(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C22 1.494(14) . ?
C14 H14 0.9300 . ?
C14 C23 1.398(14) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C26 1.402(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.519(16) . ?
C25 H25C 0.9700 . ?
C25 H25D 0.9700 . ?
C26 H26 0.9300 . ?
O11 H11C 0.8496 . ?
O11 H11D 0.8496 . ?
O23 H23A 0.8498 . ?
O23 H23B 0.8501 . ?
O39 H39A 0.8528 . ?
O39 H39B 0.8325 . ?
O43 H43A 0.8501 . ?
O43 H43B 0.8411 . ?
O45 H45A 0.8528 . ?
O45 H45B 0.8886 . ?
O47 H47A 0.8499 . ?
O47 H47B 0.8457 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 W1 O16 93.1(2) . . ?
O1 W1 O28 91.6(2) . . ?
O1 W1 O31 78.8(2) . . ?
O1 W1 O32 159.5(2) . . ?
O7 W1 O1 102.8(3) . . ?
O7 W1 O16 100.8(3) . . ?
O7 W1 O28 102.3(3) . . ?
O7 W1 O31 173.8(2) . . ?
O7 W1 O32 97.7(3) . . ?
O16 W1 O31 73.0(2) . . ?
O16 W1 O32 84.7(2) . . ?
O28 W1 O16 154.8(2) . . ?
O28 W1 O31 83.7(2) . . ?
O28 W1 O32 82.4(2) . . ?
O32 W1 O31 81.1(2) . . ?
O12 W2 O5 84.0(2) . . ?
O12 W2 O18 87.7(3) . . ?
O12 W2 O24 156.8(2) . . ?
O18 W2 O5 71.9(2) . . ?
O18 W2 O24 87.1(3) . . ?
O24 W2 O5 73.0(2) . . ?
O29 W2 O5 170.8(3) . . ?
O29 W2 O12 102.4(3) . . ?
O29 W2 O18 101.4(3) . . ?
O29 W2 O24 100.8(3) . . ?
O29 W2 O36 102.9(3) . . ?
O36 W2 O5 83.9(2) . . ?
O36 W2 O12 86.7(3) . . ?
O36 W2 O18 155.7(2) . . ?
O36 W2 O24 88.7(3) . . ?
O6 W3 O27 156.1(2) . . ?
O6 W3 O28 90.1(3) . . ?
O6 W3 O37 72.0(2) . . ?
O6 W3 O38 87.7(3) . . ?
O15 W3 O6 100.7(3) . . ?
O15 W3 O27 103.2(3) . . ?
O15 W3 O28 101.8(3) . . ?
O15 W3 O37 171.2(3) . . ?
O15 W3 O38 101.4(3) . . ?
O27 W3 O37 84.3(2) . . ?
O28 W3 O27 84.8(2) . . ?
O28 W3 O37 83.2(2) . . ?
O38 W3 O27 87.9(3) . . ?
O38 W3 O28 156.6(2) . . ?
O38 W3 O37 74.0(2) . . ?
O4 W4 O12 86.3(3) . . ?
O4 W4 O41 71.8(2) . . ?
O8 W4 O4 155.7(3) . . ?
O8 W4 O12 84.3(3) . . ?
O8 W4 O41 85.0(2) . . ?
O12 W4 O41 83.5(2) . . ?
O19 W4 O4 100.4(3) . . ?
O19 W4 O8 103.4(3) . . ?
O19 W4 O12 102.3(3) . . ?
O19 W4 O22 102.5(3) . . ?
O19 W4 O41 170.1(3) . . ?
O22 W4 O4 89.6(3) . . ?
O22 W4 O8 89.6(3) . . ?
O22 W4 O12 155.2(3) . . ?
O22 W4 O41 72.0(2) . . ?
O10 W5 O5 72.3(2) . . ?
O10 W5 O24 85.1(3) . . ?
O24 W5 O5 73.0(2) . . ?
O27 W5 O5 83.6(2) . . ?
O27 W5 O10 155.8(3) . . ?
O27 W5 O24 86.5(3) . . ?
O32 W5 O5 84.0(2) . . ?
O32 W5 O10 91.2(3) . . ?
O32 W5 O24 156.7(3) . . ?
O32 W5 O27 87.7(3) . . ?
O35 W5 O5 169.8(2) . . ?
O35 W5 O10 101.4(3) . . ?
O35 W5 O24 98.8(3) . . ?
O35 W5 O27 102.3(3) . . ?
O35 W5 O32 104.5(3) . . ?
O2 W6 O16 101.3(3) . . ?
O2 W6 O31 173.7(3) . . ?
O2 W6 O40 102.2(3) . . ?
O2 W6 O44 98.2(3) . . ?
O2 W6 O48 102.9(3) . . ?
O16 W6 O31 72.4(2) . . ?
O16 W6 O44 85.3(2) . . ?
O16 W6 O48 153.9(2) . . ?
O40 W6 O16 93.2(3) . . ?
O40 W6 O31 79.2(2) . . ?
O40 W6 O44 159.4(3) . . ?
O40 W6 O48 91.2(3) . . ?
O44 W6 O31 80.7(2) . . ?
O48 W6 O31 83.2(2) . . ?
O48 W6 O44 81.6(2) . . ?
O3 W7 O8 101.8(3) . . ?
O3 W7 O20 102.0(3) . . ?
O3 W7 O36 102.8(3) . . ?
O3 W7 O37 171.7(2) . . ?
O3 W7 O38 101.9(3) . . ?
O8 W7 O36 84.3(3) . . ?
O8 W7 O37 84.5(2) . . ?
O8 W7 O38 156.0(3) . . ?
O20 W7 O8 90.8(3) . . ?
O20 W7 O36 155.1(3) . . ?
O20 W7 O37 72.3(2) . . ?
O20 W7 O38 88.4(3) . . ?
O36 W7 O37 83.0(2) . . ?
O38 W7 O36 86.4(3) . . ?
O38 W7 O37 72.4(2) . . ?
O14 W8 O22 81.8(3) . . ?
O14 W8 O41 70.6(2) . . ?
O17 W8 O14 101.4(3) . . ?
O17 W8 O22 98.3(3) . . ?
O17 W8 O26 103.1(3) . . ?
O17 W8 O34 105.0(3) . . ?
O17 W8 O41 166.2(3) . . ?
O22 W8 O41 69.9(2) . . ?
O26 W8 O14 153.1(2) . . ?
O26 W8 O22 83.9(3) . . ?
O26 W8 O41 83.2(2) . . ?
O34 W8 O14 91.7(3) . . ?
O34 W8 O22 156.6(3) . . ?
O34 W8 O26 92.6(3) . . ?
O34 W8 O41 86.8(2) . . ?
O10 W9 O5 71.6(2) . . ?
O10 W9 O18 83.8(3) . . ?
O18 W9 O5 71.5(2) . . ?
O30 W9 O5 84.3(2) . . ?
O30 W9 O10 155.9(2) . . ?
O30 W9 O18 87.7(3) . . ?
O33 W9 O5 171.2(3) . . ?
O33 W9 O10 101.9(3) . . ?
O33 W9 O18 102.3(3) . . ?
O33 W9 O30 102.0(3) . . ?
O33 W9 O44 103.1(3) . . ?
O44 W9 O5 83.0(2) . . ?
O44 W9 O10 89.3(3) . . ?
O44 W9 O18 154.5(2) . . ?
O44 W9 O30 88.8(3) . . ?
O6 W10 O20 82.8(3) . . ?
O6 W10 O37 70.7(2) . . ?
O9 W10 O6 101.0(3) . . ?
O9 W10 O20 97.9(3) . . ?
O9 W10 O26 103.5(3) . . ?
O9 W10 O37 166.4(3) . . ?
O9 W10 O42 104.1(3) . . ?
O20 W10 O37 70.7(2) . . ?
O26 W10 O6 153.5(2) . . ?
O26 W10 O20 83.7(2) . . ?
O26 W10 O37 83.3(2) . . ?
O42 W10 O6 91.9(3) . . ?
O42 W10 O20 157.9(2) . . ?
O42 W10 O26 92.1(3) . . ?
O42 W10 O37 87.3(2) . . ?
O4 W11 O41 74.1(2) . . ?
O13 W11 O4 101.5(3) . . ?
O13 W11 O14 101.8(3) . . ?
O13 W11 O30 99.9(3) . . ?
O13 W11 O41 173.8(3) . . ?
O13 W11 O48 100.7(3) . . ?
O14 W11 O4 87.6(3) . . ?
O14 W11 O30 157.9(2) . . ?
O14 W11 O41 73.9(2) . . ?
O30 W11 O4 84.2(3) . . ?
O30 W11 O41 84.1(2) . . ?
O48 W11 O4 156.8(2) . . ?
O48 W11 O14 94.2(3) . . ?
O48 W11 O30 85.6(3) . . ?
O48 W11 O41 84.2(2) . . ?
O1 Co1 O25 174.8(2) 2_646 . ?
O1 Co1 N6 102.3(2) 2_646 . ?
O1 Co1 N12 84.6(2) 2_646 . ?
O25 Co1 N6 82.7(3) . . ?
O46 Co1 O1 82.8(2) . 2_646 ?
O46 Co1 O25 99.2(3) . . ?
O46 Co1 N6 82.9(3) . . ?
O46 Co1 N10 90.0(3) . 2_646 ?
O46 Co1 N12 166.7(3) . . ?
N10 Co1 O1 89.0(2) 2_646 2_646 ?
N10 Co1 O25 86.3(3) 2_646 . ?
N10 Co1 N6 165.7(3) 2_646 . ?
N10 Co1 N12 93.8(3) 2_646 . ?
N12 Co1 O25 93.7(3) . . ?
N12 Co1 N6 95.9(3) . . ?
O1 Co2 O31 76.2(2) . . ?
O34 Co2 O1 166.7(2) . . ?
O34 Co2 O31 92.1(2) . . ?
O34 Co2 O40 94.6(2) . . ?
O34 Co2 O42 84.7(2) . . ?
O34 Co2 N4 101.2(3) . . ?
O40 Co2 O1 89.0(2) . . ?
O40 Co2 O31 77.1(2) . . ?
O40 Co2 N4 91.9(3) . . ?
O42 Co2 O1 88.7(2) . . ?
O42 Co2 O31 89.2(2) . . ?
O42 Co2 O40 166.3(2) . . ?
O42 Co2 N4 101.7(3) . . ?
N4 Co2 O1 91.4(2) . . ?
N4 Co2 O31 163.3(3) . . ?
O5 P1 O37 109.0(3) . . ?
O5 P1 O41 108.8(3) . . ?
O31 P1 O5 110.3(3) . . ?
O31 P1 O37 110.0(3) . . ?
O31 P1 O41 109.7(3) . . ?
O37 P1 O41 109.0(3) . . ?
W1 O1 Co1 130.8(3) . 2_656 ?
W1 O1 Co2 115.5(3) . . ?
Co2 O1 Co1 113.4(2) . 2_656 ?
W4 O4 W11 124.6(3) . . ?
W2 O5 W9 89.87(18) . . ?
W5 O5 W2 89.81(18) . . ?
W5 O5 W9 89.52(18) . . ?
P1 O5 W2 127.2(3) . . ?
P1 O5 W5 125.0(3) . . ?
P1 O5 W9 124.2(3) . . ?
W3 O6 W10 127.4(3) . . ?
W4 O8 W7 153.0(4) . . ?
W5 O10 W9 126.5(3) . . ?
W2 O12 W4 150.8(3) . . ?
W11 O14 W8 125.8(3) . . ?
W1 O16 W6 124.3(3) . . ?
W2 O18 W9 126.6(3) . . ?
W7 O20 W10 127.0(3) . . ?
H21C O21 H21D 104.5 . . ?
W4 O22 W8 128.9(3) . . ?
W2 O24 W5 124.2(3) . . ?
Co1 O25 H25A 109.2 . . ?
Co1 O25 H25B 109.3 . . ?
H25A O25 H25B 104.5 . . ?
W10 O26 W8 143.3(3) . . ?
W5 O27 W3 149.6(3) . . ?
W1 O28 W3 154.4(3) . . ?
W9 O30 W11 148.0(3) . . ?
W1 O31 W6 89.03(19) . . ?
Co2 O31 W1 89.36(19) . . ?
Co2 O31 W6 86.76(18) . . ?
P1 O31 W1 127.4(3) . . ?
P1 O31 W6 127.4(3) . . ?
P1 O31 Co2 124.3(3) . . ?
W5 O32 W1 152.1(3) . . ?
W8 O34 Co2 145.4(3) . . ?
W2 O36 W7 151.2(3) . . ?
W3 O37 W7 87.98(18) . . ?
W3 O37 W10 89.97(18) . . ?
W10 O37 W7 89.95(18) . . ?
P1 O37 W3 125.5(3) . . ?
P1 O37 W7 126.5(3) . . ?
P1 O37 W10 125.3(3) . . ?
W3 O38 W7 125.4(3) . . ?
W6 O40 Co2 116.9(3) . . ?
W8 O41 W4 89.26(18) . . ?
W11 O41 W4 88.95(18) . . ?
W11 O41 W8 89.59(18) . . ?
P1 O41 W4 125.4(3) . . ?
P1 O41 W8 124.9(3) . . ?
P1 O41 W11 127.1(3) . . ?
W10 O42 Co2 145.1(3) . . ?
W9 O44 W6 152.2(4) . . ?
Co1 O46 H46A 109.7 . . ?
Co1 O46 H46B 109.6 . . ?
H46A O46 H46B 104.0 . . ?
W11 O48 W6 154.8(3) . . ?
C1 N1 C4 104.8(7) . . ?
C1 N1 C13 128.3(8) . . ?
C4 N1 C13 126.9(8) . . ?
C19 N2 C7 112.6(9) . . ?
C19 N2 C25 109.2(8) . . ?
C25 N2 C7 108.8(8) . . ?
C2 N3 H3 108.5 . . ?
C2 N3 C9 107.8(8) . . ?
C9 N3 H3 108.5 . . ?
C22 N3 H3 108.5 . . ?
C22 N3 C2 112.8(8) . . ?
C22 N3 C9 110.5(9) . . ?
N10 N4 Co2 119.0(5) . . ?
C1 N4 Co2 133.2(6) . . ?
C1 N4 N10 107.6(7) . . ?
H5A N5 H5B 108.0 . . ?
C10 N5 H5A 109.4 . . ?
C10 N5 H5B 109.4 . . ?
C10 N5 C24 111.3(9) . . ?
C24 N5 H5A 109.4 . . ?
C24 N5 H5B 109.4 . . ?
N7 N6 Co1 117.7(5) . . ?
C5 N6 Co1 126.0(7) . . ?
C5 N6 N7 106.6(7) . . ?
C20 N7 N6 106.5(7) . . ?
C5 N8 C12 126.4(8) . . ?
C5 N8 C20 103.6(8) . . ?
C20 N8 C12 129.9(8) . . ?
C14 N9 C3 118.0(9) . . ?
N4 N10 Co1 122.5(5) . 2_656 ?
C4 N10 Co1 130.8(6) . 2_656 ?
C4 N10 N4 106.6(7) . . ?
H11A N11 H11B 108.1 . . ?
C17 N11 H11A 109.5 . . ?
C17 N11 H11B 109.5 . . ?
C21 N11 H11A 109.5 . . ?
C21 N11 H11B 109.5 . . ?
C21 N11 C17 110.7(11) . . ?
C16 N12 Co1 119.1(6) . . ?
C16 N12 C18 117.7(8) . . ?
C18 N12 Co1 123.0(6) . . ?
N1 C1 C6 124.0(8) . . ?
N4 C1 N1 110.0(7) . . ?
N4 C1 C6 125.5(8) . . ?
N3 C2 H2A 109.6 . . ?
N3 C2 H2B 109.6 . . ?
N3 C2 C17 110.1(10) . . ?
H2A C2 H2B 108.2 . . ?
C17 C2 H2A 109.6 . . ?
C17 C2 H2B 109.6 . . ?
N9 C3 H3A 118.5 . . ?
N9 C3 C15 122.9(11) . . ?
C15 C3 H3A 118.5 . . ?
N1 C4 H4 124.5 . . ?
N10 C4 N1 110.9(8) . . ?
N10 C4 H4 124.5 . . ?
N6 C5 N8 112.1(9) . . ?
N6 C5 H5 124.0 . . ?
N8 C5 H5 124.0 . . ?
C8 C6 C1 121.7(8) . . ?
C26 C6 C1 119.5(9) . . ?
C26 C6 C8 118.8(9) . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
N2 C7 C12 112.9(8) . . ?
H7A C7 H7B 107.8 . . ?
C12 C7 H7A 109.0 . . ?
C12 C7 H7B 109.0 . . ?
C6 C8 H8 120.3 . . ?
C6 C8 C16 119.4(9) . . ?
C16 C8 H8 120.3 . . ?
N3 C9 H9A 109.6 . . ?
N3 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C21 C9 N3 110.4(11) . . ?
C21 C9 H9A 109.6 . . ?
C21 C9 H9B 109.6 . . ?
N5 C10 H10A 109.6 . . ?
N5 C10 H10B 109.6 . . ?
N5 C10 C19 110.1(10) . . ?
H10A C10 H10B 108.1 . . ?
C19 C10 H10A 109.6 . . ?
C19 C10 H10B 109.6 . . ?
C15 C11 C20 121.4(9) . . ?
C23 C11 C15 118.2(9) . . ?
C23 C11 C20 120.4(9) . . ?
N8 C12 C7 112.0(9) . . ?
N8 C12 H12A 109.2 . . ?
N8 C12 H12B 109.2 . . ?
C7 C12 H12A 109.2 . . ?
C7 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N1 C13 H13A 109.4 . . ?
N1 C13 H13B 109.4 . . ?
N1 C13 C22 111.1(8) . . ?
H13A C13 H13B 108.0 . . ?
C22 C13 H13A 109.4 . . ?
C22 C13 H13B 109.4 . . ?
N9 C14 H14 118.5 . . ?
N9 C14 C23 123.0(10) . . ?
C23 C14 H14 118.5 . . ?
C3 C15 C11 119.0(10) . . ?
C3 C15 H15 120.5 . . ?
C11 C15 H15 120.5 . . ?
N12 C16 C8 122.7(9) . . ?
N12 C16 H16 118.6 . . ?
C8 C16 H16 118.6 . . ?
N11 C17 C2 110.9(10) . . ?
N11 C17 H17A 109.5 . . ?
N11 C17 H17B 109.5 . . ?
C2 C17 H17A 109.5 . . ?
C2 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
N12 C18 H18 118.4 . . ?
N12 C18 C26 123.1(9) . . ?
C26 C18 H18 118.4 . . ?
N2 C19 C10 111.4(10) . . ?
N2 C19 H19A 109.3 . . ?
N2 C19 H19B 109.3 . . ?
C10 C19 H19A 109.3 . . ?
C10 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
N7 C20 N8 111.1(8) . . ?
N7 C20 C11 122.9(8) . . ?
N8 C20 C11 125.8(8) . . ?
N11 C21 C9 110.8(12) . . ?
N11 C21 H21A 109.5 . . ?
N11 C21 H21B 109.5 . . ?
C9 C21 H21A 109.5 . . ?
C9 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
N3 C22 C13 110.3(8) . . ?
N3 C22 H22A 109.6 . . ?
N3 C22 H22B 109.6 . . ?
C13 C22 H22A 109.6 . . ?
C13 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C11 C23 C14 118.7(10) . . ?
C11 C23 H23 120.6 . . ?
C14 C23 H23 120.6 . . ?
N5 C24 H24A 109.7 . . ?
N5 C24 H24B 109.7 . . ?
N5 C24 C25 110.0(10) . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 H24A 109.7 . . ?
C25 C24 H24B 109.7 . . ?
N2 C25 C24 109.6(10) . . ?
N2 C25 H25C 109.8 . . ?
N2 C25 H25D 109.8 . . ?
C24 C25 H25C 109.8 . . ?
C24 C25 H25D 109.8 . . ?
H25C C25 H25D 108.2 . . ?
C6 C26 C18 118.1(10) . . ?
C6 C26 H26 120.9 . . ?
C18 C26 H26 120.9 . . ?
H11C O11 H11D 104.5 . . ?
H23A O23 H23B 104.5 . . ?
H39A O39 H39B 104.4 . . ?
H43A O43 H43B 118.1 . . ?
H45A O45 H45B 100.5 . . ?
H47A O47 H47B 115.2 . . ?

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
Co1 N6 N7 C20 -149.4(6) . . . . ?
Co1 N6 C5 N8 145.9(7) . . . . ?
Co1 N10 C4 N1 -176.5(6) 2_656 . . . ?
Co1 N12 C16 C8 177.7(7) . . . . ?
Co1 N12 C18 C26 -177.1(9) . . . . ?
Co2 N4 N10 Co1 -0.2(9) . . . 2_656 ?
Co2 N4 N10 C4 -177.4(6) . . . . ?
Co2 N4 C1 N1 177.0(6) . . . . ?
Co2 N4 C1 C6 4.5(14) . . . . ?
O2 W6 O40 Co2 173.0(3) . . . . ?
O3 W7 O20 W10 -172.1(4) . . . . ?
O4 W4 O22 W8 69.1(4) . . . . ?
O4 W11 O14 W8 -77.2(4) . . . . ?
O4 W11 O48 W6 -26.5(13) . . . . ?
O5 W2 O36 W7 -57.3(7) . . . . ?
O5 W5 O27 W3 57.4(7) . . . . ?
O5 W5 O32 W1 -57.6(7) . . . . ?
O5 W9 O30 W11 -58.0(6) . . . . ?
O5 W9 O44 W6 60.6(7) . . . . ?
O5 P1 O31 W1 61.9(4) . . . . ?
O5 P1 O31 W6 -62.0(5) . . . . ?
O5 P1 O31 Co2 -177.9(3) . . . . ?
O5 P1 O37 W3 -60.2(4) . . . . ?
O5 P1 O37 W7 58.1(5) . . . . ?
O5 P1 O37 W10 179.5(3) . . . . ?
O5 P1 O41 W4 -59.2(4) . . . . ?
O5 P1 O41 W8 -177.6(3) . . . . ?
O5 P1 O41 W11 61.4(5) . . . . ?
O6 W10 O42 Co2 -115.4(6) . . . . ?
O7 W1 O1 Co1 16.9(4) . . . 2_656 ?
O7 W1 O1 Co2 -170.1(3) . . . . ?
O8 W4 O22 W8 -86.7(4) . . . . ?
O8 W7 O20 W10 85.7(4) . . . . ?
O9 W10 O42 Co2 142.8(6) . . . . ?
O10 W5 O27 W3 61.0(10) . . . . ?
O10 W5 O32 W1 -129.7(7) . . . . ?
O10 W9 O30 W11 -60.4(10) . . . . ?
O10 W9 O44 W6 132.2(7) . . . . ?
O12 W2 O36 W7 27.0(7) . . . . ?
O12 W4 O22 W8 -11.2(9) . . . . ?
O13 W11 O14 W8 -178.5(4) . . . . ?
O13 W11 O48 W6 136.8(8) . . . . ?
O14 W8 O34 Co2 113.4(6) . . . . ?
O14 W11 O48 W6 -120.3(8) . . . . ?
O15 W3 O6 W10 175.2(4) . . . . ?
O16 W1 O1 Co1 118.7(4) . . . 2_656 ?
O16 W1 O1 Co2 -68.3(3) . . . . ?
O16 W6 O40 Co2 70.8(3) . . . . ?
O17 W8 O34 Co2 -144.3(6) . . . . ?
O18 W2 O36 W7 -50.2(11) . . . . ?
O18 W9 O30 W11 -129.6(6) . . . . ?
O18 W9 O44 W6 58.3(11) . . . . ?
O19 W4 O22 W8 169.6(4) . . . . ?
O20 W10 O42 Co2 -39.9(11) . . . . ?
O22 W8 O34 Co2 40.5(10) . . . . ?
O24 W2 O36 W7 -130.3(7) . . . . ?
O24 W5 O27 W3 130.6(7) . . . . ?
O24 W5 O32 W1 -49.4(12) . . . . ?
O26 W8 O34 Co2 -40.0(6) . . . . ?
O26 W10 O42 Co2 38.3(6) . . . . ?
O27 W3 O6 W10 -5.5(9) . . . . ?
O27 W5 O32 W1 26.2(7) . . . . ?
O28 W1 O1 Co1 -86.1(4) . . . 2_656 ?
O28 W1 O1 Co2 86.9(3) . . . . ?
O28 W3 O6 W10 -82.7(4) . . . . ?
O29 W2 O36 W7 128.9(7) . . . . ?
O30 W9 O44 W6 -23.7(7) . . . . ?
O30 W11 O14 W8 -9.1(9) . . . . ?
O30 W11 O48 W6 37.5(8) . . . . ?
O31 W1 O1 Co1 -169.3(4) . . . 2_656 ?
O31 W1 O1 Co2 3.7(3) . . . . ?
O31 W6 O40 Co2 -0.7(3) . . . . ?
O31 P1 O5 W2 -179.5(3) . . . . ?
O31 P1 O5 W5 -57.8(4) . . . . ?
O31 P1 O5 W9 59.7(4) . . . . ?
O31 P1 O37 W3 60.9(4) . . . . ?
O31 P1 O37 W7 179.2(3) . . . . ?
O31 P1 O37 W10 -59.4(4) . . . . ?
O31 P1 O41 W4 -179.9(3) . . . . ?
O31 P1 O41 W8 61.7(4) . . . . ?
O31 P1 O41 W11 -59.4(5) . . . . ?
O32 W1 O1 Co1 -158.4(5) . . . 2_656 ?
O32 W1 O1 Co2 14.6(8) . . . . ?
O32 W5 O27 W3 -26.8(7) . . . . ?
O33 W9 O30 W11 128.3(6) . . . . ?
O33 W9 O44 W6 -125.7(7) . . . . ?
O35 W5 O27 W3 -131.1(7) . . . . ?
O35 W5 O32 W1 128.3(7) . . . . ?
O36 W7 O20 W10 7.8(9) . . . . ?
O37 W3 O6 W10 0.1(3) . . . . ?
O37 W7 O20 W10 1.8(3) . . . . ?
O37 W10 O42 Co2 -44.8(6) . . . . ?
O37 P1 O5 W2 -58.6(5) . . . . ?
O37 P1 O5 W5 63.1(4) . . . . ?
O37 P1 O5 W9 -179.3(3) . . . . ?
O37 P1 O31 W1 -58.4(5) . . . . ?
O37 P1 O31 W6 177.7(3) . . . . ?
O37 P1 O31 Co2 61.9(4) . . . . ?
O37 P1 O41 W4 59.6(4) . . . . ?
O37 P1 O41 W8 -58.8(4) . . . . ?
O37 P1 O41 W11 -179.9(3) . . . . ?
O38 W3 O6 W10 74.0(4) . . . . ?
O38 W7 O20 W10 -70.3(4) . . . . ?
O41 W4 O22 W8 -1.9(3) . . . . ?
O41 W8 O34 Co2 43.0(6) . . . . ?
O41 W11 O14 W8 -3.1(3) . . . . ?
O41 W11 O48 W6 -47.0(8) . . . . ?
O41 P1 O5 W2 60.1(4) . . . . ?
O41 P1 O5 W5 -178.2(3) . . . . ?
O41 P1 O5 W9 -60.6(4) . . . . ?
O41 P1 O31 W1 -178.3(3) . . . . ?
O41 P1 O31 W6 57.8(5) . . . . ?
O41 P1 O31 Co2 -58.0(4) . . . . ?
O41 P1 O37 W3 -178.8(3) . . . . ?
O41 P1 O37 W7 -60.5(4) . . . . ?
O41 P1 O37 W10 60.9(4) . . . . ?
O44 W6 O40 Co2 -14.4(9) . . . . ?
O44 W9 O30 W11 25.2(6) . . . . ?
O48 W6 O40 Co2 -83.5(3) . . . . ?
O48 W11 O14 W8 79.6(4) . . . . ?
N1 C1 C6 C8 107.0(11) . . . . ?
N1 C1 C6 C26 -74.5(13) . . . . ?
N1 C13 C22 N3 -179.5(8) . . . . ?
N2 C7 C12 N8 60.0(12) . . . . ?
N3 C2 C17 N11 -55.4(14) . . . . ?
N3 C9 C21 N11 62.3(16) . . . . ?
N4 N10 C4 N1 0.3(10) . . . . ?
N4 C1 C6 C8 -81.4(12) . . . . ?
N4 C1 C6 C26 97.1(12) . . . . ?
N5 C10 C19 N2 -58.4(13) . . . . ?
N5 C24 C25 N2 57.3(13) . . . . ?
N6 N7 C20 N8 0.9(11) . . . . ?
N6 N7 C20 C11 176.1(9) . . . . ?
N7 N6 C5 N8 1.1(11) . . . . ?
N9 C3 C15 C11 -1.8(19) . . . . ?
N9 C14 C23 C11 -3.4(17) . . . . ?
N10 N4 C1 N1 1.6(10) . . . . ?
N10 N4 C1 C6 -171.0(8) . . . . ?
N12 C18 C26 C6 0.6(19) . . . . ?
C1 N1 C4 N10 0.6(10) . . . . ?
C1 N1 C13 C22 -73.1(12) . . . . ?
C1 N4 N10 Co1 176.0(6) . . . 2_656 ?
C1 N4 N10 C4 -1.1(9) . . . . ?
C1 C6 C8 C16 178.1(8) . . . . ?
C1 C6 C26 C18 -177.8(10) . . . . ?
C2 N3 C9 C21 -61.2(13) . . . . ?
C2 N3 C22 C13 83.6(11) . . . . ?
C3 N9 C14 C23 5.0(18) . . . . ?
C4 N1 C1 N4 -1.4(10) . . . . ?
C4 N1 C1 C6 171.3(8) . . . . ?
C4 N1 C13 C22 107.1(11) . . . . ?
C5 N6 N7 C20 -1.2(10) . . . . ?
C5 N8 C12 C7 -103.7(11) . . . . ?
C5 N8 C20 N7 -0.2(11) . . . . ?
C5 N8 C20 C11 -175.3(9) . . . . ?
C6 C8 C16 N12 -1.4(15) . . . . ?
C7 N2 C19 C10 -176.9(9) . . . . ?
C7 N2 C25 C24 175.5(9) . . . . ?
C8 C6 C26 C18 0.7(17) . . . . ?
C9 N3 C2 C17 57.8(12) . . . . ?
C9 N3 C22 C13 -155.6(9) . . . . ?
C10 N5 C24 C25 -54.2(13) . . . . ?
C12 N8 C5 N6 177.7(9) . . . . ?
C12 N8 C20 N7 -178.4(9) . . . . ?
C12 N8 C20 C11 6.5(16) . . . . ?
C13 N1 C1 N4 178.8(8) . . . . ?
C13 N1 C1 C6 -8.5(14) . . . . ?
C13 N1 C4 N10 -179.5(8) . . . . ?
C14 N9 C3 C15 -2.3(18) . . . . ?
C15 C11 C20 N7 72.0(13) . . . . ?
C15 C11 C20 N8 -113.4(12) . . . . ?
C15 C11 C23 C14 -0.9(15) . . . . ?
C16 N12 C18 C26 -2.3(17) . . . . ?
C17 N11 C21 C9 -58.1(18) . . . . ?
C18 N12 C16 C8 2.6(14) . . . . ?
C19 N2 C7 C12 70.8(12) . . . . ?
C19 N2 C25 C24 -61.2(12) . . . . ?
C20 N8 C5 N6 -0.6(11) . . . . ?
C20 N8 C12 C7 74.2(12) . . . . ?
C20 C11 C15 C3 -173.7(10) . . . . ?
C20 C11 C23 C14 176.2(9) . . . . ?
C21 N11 C17 C2 54.9(17) . . . . ?
C22 N3 C2 C17 -179.8(9) . . . . ?
C22 N3 C9 C21 175.0(11) . . . . ?
C23 C11 C15 C3 3.3(17) . . . . ?
C23 C11 C20 N7 -104.9(12) . . . . ?
C23 C11 C20 N8 69.6(13) . . . . ?
C24 N5 C10 C19 53.9(13) . . . . ?
C25 N2 C7 C12 -168.0(10) . . . . ?
C25 N2 C19 C10 62.1(12) . . . . ?
C26 C6 C8 C16 -0.4(15) . . . . ?

_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_CCDC4
_audit_block_doi                 10.5517/ccdc.csd.cc281pbc
_database_code_depnum_ccdc_archive 'CCDC 2086992'
loop_
_audit_author_name
_audit_author_address
'Yingyu Li'
;Bohai university
China
;
_audit_update_record             
;
2021-12-07 deposited with the CCDC.	2021-12-08 downloaded from the CCDC.
;
_audit_creation_date             2021-12-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H30 Co2 Mo6 N6 Na O31.5 Te, 3.5(H2 O)'
_chemical_formula_sum            'C13 H37 Co2 Mo6 N6 Na O35 Te'
_chemical_formula_weight         1681.57
_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'
Na Na 0.0362 0.0249 '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      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                   8.3059(3)
_cell_length_b                   10.2707(4)
_cell_length_c                   27.0831(10)
_cell_angle_alpha                90.5020(10)
_cell_angle_beta                 95.7840(10)
_cell_angle_gamma                112.6870(10)
_cell_volume                     2117.91(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5234
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.433
_cell_measurement_theta_min      2.244
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.279
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0651 before and 0.0272 after correction.
The Ratio of minimum to maximum transmission is 0.8680.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.637
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1612
_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  0.0405
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            39735
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.127
_diffrn_reflns_theta_min         1.513
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.984
_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                7874
_reflns_number_total             10164
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.123
_refine_diff_density_min         -1.962
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         10164
_refine_ls_number_restraints     256
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.262
_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)+(0.0379P)²+10.0032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0945
_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) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C5A-C6A
 2.4 with sigma of 0.02
 N4A-C10A = C10A-C5A
 1.4 with sigma of 0.02
 Co1-H5A \\sim Co1-H5B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O38) \\sim Ueq, Uanis(O39) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C2A) \\sim Ueq,
Uanis(C6A) \\sim Ueq, Uanis(N4A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C5A)
\\sim Ueq, Uanis(N2A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O37) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O37A) \\sim Ueq, Uanis(O37) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O40) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O34) \\sim Ueq, Uanis(O35) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 N2, N4, C2, C4, C5, C6, C10, C13, C13A, C4A, C2A, C6A, N4A, C10A, C5A, N2A, N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O37A)=Sof(H37C)=Sof(H37D)=Sof(C10A)=Sof(H10A)=Sof(N4A)=Sof(C6A)=Sof(H6A)=
 Sof(C5A)=Sof(H5AA)=Sof(N2A)=Sof(H2AC)=1-FVAR(1)
 Sof(N4)=Sof(C6)=Sof(H6)=Sof(N2)=Sof(H2)=Sof(C5)=Sof(H5)=Sof(C10)=Sof(H10)=
 Sof(O37)=Sof(H37A)=Sof(H37B)=FVAR(1)
 Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=1-FVAR(2)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C13)=Sof(H13A)=
 Sof(H13B)=FVAR(2)
 Fixed Sof: O35(0.5) H35A(0.5) H35B(0.5) O38(0.5) H38A(0.5) H38B(0.5) O39(0.5)
 H39A(0.5) H39B(0.5) O40(0.5) H40A(0.5) H40B(0.5)
6.a Riding coordinates:
 O5(H5A,H5B), O8(H8A,H8B), O11(H11A,H11B), O20(H20A,H20B), O21(H21A,H21),
 O33(H33A,H33B), O34(H34A,H34B), O35(H35A,H35B), O36(H36A,H36B), O37(H37A,H37B),
  O37A(H37C,H37D), O38(H38A,H38B), O39(H39A,H39B), O40(H40A,H40B)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C13(H13A,H13B), C13A(H13C,H13D), C4A(H4AA,H4AB),
 C2A(H2AA,H2AB)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), N2(H2), C5(H5), C10(H10), C3(H3), C7(H7), C8(H8), C9(H9), C11(H11),
 C10A(H10A), C6A(H6A), C5A(H5AA), N2A(H2AC)
6.d Fitted pentagon refined as free rotating group:
 N4(C6,N2,C5,C10), C10A(N4A,C6A,C5A,N2A)
;
_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 0.500000 0.500000 0.01341(10) Uani 1 2 d S . P . .
Te2 Te 1.000000 2.000000 1.000000 0.01447(10) Uani 1 2 d S . P . .
Mo1 Mo 0.52149(6) 0.81067(5) 0.46785(2) 0.01745(10) Uani 1 1 d . . . . .
Mo2 Mo 1.11481(7) 2.02189(5) 0.88678(2) 0.02265(11) Uani 1 1 d . . . . .
Mo3 Mo 1.31236(6) 2.28795(5) 0.96838(2) 0.01791(10) Uani 1 1 d . . . . .
Mo4 Mo 0.59702(7) 0.60705(5) 0.38719(2) 0.02183(11) Uani 1 1 d . . . . .
Mo5 Mo 0.44047(7) 0.71117(5) 0.58151(2) 0.01873(11) Uani 1 1 d . . . . .
Mo6 Mo 0.79509(6) 1.73492(5) 0.91747(2) 0.01783(10) Uani 1 1 d . . . . .
Co1 Co 0.74420(10) 1.35023(8) 0.91454(3) 0.01815(16) Uani 1 1 d D . . . .
Co2 Co 0.10505(10) 0.87634(8) 0.57664(3) 0.01934(16) Uani 1 1 d . . . . .
Na1 Na 0.6441(5) 1.3186(4) 1.03128(16) 0.0716(11) Uani 1 1 d . . . . .
O1 O 0.3328(5) 0.3386(4) 0.52833(13) 0.0169(8) Uani 1 1 d . . . . .
O3 O 0.9915(7) 2.0180(5) 0.83197(16) 0.0396(12) Uani 1 1 d . . . . .
O4 O 0.5620(6) 0.7787(5) 0.63706(15) 0.0332(10) Uani 1 1 d . . . . .
O5 O 0.6908(6) 1.1348(5) 0.90861(19) 0.0387(12) Uani 1 1 d . . . . .
H5A H 0.764586 1.096885 0.915268 0.058 Uiso 1 1 d DR U . . .
H5B H 0.591406 1.068155 0.910098 0.058 Uiso 1 1 d DR U . . .
O6 O 0.8832(5) 1.9716(4) 0.93282(13) 0.0183(8) Uani 1 1 d . . . . .
O7 O 0.7909(5) 1.5651(4) 0.92116(15) 0.0245(9) Uani 1 1 d . . . . .
O8 O -0.0665(6) 0.9817(5) 0.57486(18) 0.0364(11) Uani 1 1 d . . . . .
H8A H -0.166872 0.927331 0.560728 0.055 Uiso 1 1 d R U . . .
H8B H -0.032162 1.050841 0.555988 0.055 Uiso 1 1 d R U . . .
O9 O 0.6731(6) 1.7347(5) 0.86322(15) 0.0311(10) Uani 1 1 d . . . . .
O10 O 0.9427(5) 1.7986(4) 0.99670(14) 0.0176(8) Uani 1 1 d . . . . .
O11 O -0.0778(6) 0.6959(5) 0.60420(18) 0.0378(11) Uani 1 1 d . . . . .
H11A H -0.180133 0.673585 0.587707 0.057 Uiso 1 1 d R U . . .
H11B H -0.051683 0.623915 0.598587 0.057 Uiso 1 1 d R U . . .
O12 O 0.7853(7) 0.7438(5) 0.37621(18) 0.0382(11) Uani 1 1 d . . . . .
O13 O 0.4840(7) 0.5401(5) 0.33029(16) 0.0392(12) Uani 1 1 d . . . . .
O14 O 0.7855(5) 1.9525(4) 1.03032(14) 0.0187(8) Uani 1 1 d . . . . .
O16 O 0.2762(6) 0.7755(4) 0.57561(16) 0.0277(9) Uani 1 1 d . . . . .
O17 O 0.7037(6) 0.9494(4) 0.45135(15) 0.0241(9) Uani 1 1 d . . . . .
O18 O 0.3564(5) 0.6081(4) 0.50056(13) 0.0173(8) Uani 1 1 d . . . . .
O19 O 1.1627(5) 2.2174(4) 0.90703(14) 0.0229(8) Uani 1 1 d . . . . .
O20 O 0.9857(6) 1.3967(5) 0.88481(18) 0.0361(11) Uani 1 1 d . . . . .
H20A H 1.044944 1.352077 0.901865 0.054 Uiso 1 1 d R U . . .
H20B H 0.966914 1.351337 0.856715 0.054 Uiso 1 1 d R U . . .
O21 O 0.8744(6) 1.3653(5) 0.98742(15) 0.0288(9) Uani 1 1 d . . . . .
H21A H 0.828981 1.274734 0.981042 0.043 Uiso 1 1 d R U . . .
H21 H 0.973931 1.379764 1.000792 0.043 Uiso 1 1 d R U . A -1
O22 O 0.5990(5) 0.8341(4) 0.53908(14) 0.0207(8) Uani 1 1 d . . . . .
O23 O 0.4510(5) 0.7023(4) 0.40547(14) 0.0224(8) Uani 1 1 d . . . . .
O24 O 1.3155(6) 2.0357(5) 0.87156(18) 0.0392(12) Uani 1 1 d . . . . .
O25 O 1.0299(5) 1.8203(4) 0.89788(15) 0.0238(9) Uani 1 1 d . . . . .
O26 O 1.5144(5) 2.3057(4) 0.94983(15) 0.0263(9) Uani 1 1 d . . . . .
O27 O 1.3048(6) 2.4502(4) 0.96781(16) 0.0288(9) Uani 1 1 d . . . . .
O28 O 0.5816(5) 0.5713(4) 0.56847(13) 0.0175(8) Uani 1 1 d . . . . .
O29 O 0.2890(6) 0.5248(4) 0.59945(15) 0.0247(9) Uani 1 1 d . . . . .
O30 O 0.3508(6) 0.8644(4) 0.46398(15) 0.0263(9) Uani 1 1 d . . . . .
O32 O 0.6221(5) 1.7237(4) 0.96138(14) 0.0213(8) Uani 1 1 d . . . . .
O33 O 0.0070(7) 0.8037(6) 0.50229(17) 0.0461(13) Uani 1 1 d . . . . .
H33A H -0.104352 0.759083 0.500001 0.069 Uiso 1 1 d R U . . .
H33B H 0.045358 0.741373 0.494111 0.069 Uiso 1 1 d R U . . .
O34 O 0.7517(10) 1.3317(8) 1.0925(3) 0.094(2) Uani 1 1 d . U . . .
H34A H 0.820444 1.288048 1.092825 0.141 Uiso 1 1 d R U . . .
H34B H 0.819514 1.417658 1.099675 0.141 Uiso 1 1 d R U . . .
O35 O 0.5421(18) 1.0718(17) 1.0277(5) 0.080(4) Uani 0.5 1 d . U P B -1
H35A H 0.599815 1.046406 1.051919 0.120 Uiso 0.5 1 d R U P B -1
H35B H 0.569785 1.040016 1.001099 0.120 Uiso 0.5 1 d R U P B -1
N1 N 0.2158(7) 0.9620(5) 0.64985(17) 0.0263(11) Uani 1 1 d . . . . .
N3 N 0.5914(7) 1.3372(5) 0.84682(17) 0.0266(11) Uani 1 1 d . . . . .
N4 N 0.1129(11) 1.6342(10) 0.7388(3) 0.052(2) Uani 0.660(9) 1 d G U P C 1
C6 C -0.0539(13) 1.5533(11) 0.7126(4) 0.072(3) Uani 0.660(9) 1 d G U P C 1
H6 H -0.076003 1.486524 0.686688 0.086 Uiso 0.660(9) 1 calc R U P C 1
N2 N -0.1810(10) 1.5924(13) 0.7329(5) 0.084(4) Uani 0.660(9) 1 d G U P C 1
H2 H -0.291909 1.558420 0.723351 0.101 Uiso 0.660(9) 1 calc R U P C 1
C5 C -0.0927(14) 1.6974(13) 0.7716(4) 0.085(4) Uani 0.660(9) 1 d G U P C 1
H5 H -0.144777 1.741508 0.791139 0.102 Uiso 0.660(9) 1 calc R U P C 1
C10 C 0.0889(13) 1.7232(10) 0.7753(4) 0.065(3) Uani 0.660(9) 1 d G U P C 1
H10 H 0.176671 1.787241 0.797624 0.078 Uiso 0.660(9) 1 calc R U P C 1
N5 N 0.5633(7) 1.2372(6) 0.80847(18) 0.0298(12) Uani 1 1 d . . . . .
N6 N 0.3749(9) 1.3377(7) 0.7945(2) 0.0471(16) Uani 1 1 d . . . . .
C1 C 0.3552(10) 1.1416(7) 0.7344(2) 0.0332(15) Uani 1 1 d . . . . .
C2 C 0.2659(17) 1.6276(14) 0.7242(5) 0.057(2) Uani 0.754(12) 1 d . U P C 1
H2A H 0.347539 1.722390 0.718976 0.068 Uiso 0.754(12) 1 calc R U P C 1
H2B H 0.237617 1.573113 0.692823 0.068 Uiso 0.754(12) 1 calc R U P C 1
C3 C 0.1744(11) 1.0643(9) 0.7246(3) 0.0445(18) Uani 1 1 d . . . . .
H3 H 0.098212 1.072230 0.746204 0.053 Uiso 1 1 calc R U . . .
C4 C 0.3553(17) 1.5603(12) 0.7626(5) 0.056(3) Uani 0.754(12) 1 d . U P C 1
H4A H 0.474412 1.582489 0.755010 0.067 Uiso 0.754(12) 1 calc R U P C 1
H4B H 0.362534 1.603612 0.795134 0.067 Uiso 0.754(12) 1 calc R U P C 1
C7 C 0.1106(9) 0.9759(8) 0.6822(2) 0.0376(16) Uani 1 1 d . . . . .
H7 H -0.009780 0.924185 0.675884 0.045 Uiso 1 1 calc R U . . .
C8 C 0.4636(9) 1.1206(7) 0.7020(2) 0.0301(14) Uani 1 1 d . . . . .
H8 H 0.584852 1.167477 0.708097 0.036 Uiso 1 1 calc R U . . .
C9 C 0.3892(9) 1.0294(6) 0.6606(2) 0.0268(13) Uani 1 1 d . . . . .
H9 H 0.462652 1.014510 0.639444 0.032 Uiso 1 1 calc R U . . .
C11 C 0.4761(10) 1.3934(7) 0.8373(2) 0.0375(17) Uani 1 1 d . . . . .
H11 H 0.465526 1.462885 0.857393 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4329(10) 1.2397(7) 0.7781(2) 0.0343(15) Uani 1 1 d . . . . .
C13 C 0.2650(15) 1.4011(11) 0.7652(4) 0.044(2) Uani 0.754(12) 1 d . U P C 1
H13A H 0.156601 1.379365 0.780004 0.053 Uiso 0.754(12) 1 calc R U P C 1
H13B H 0.234944 1.358208 0.731731 0.053 Uiso 0.754(12) 1 calc R U P C 1
O36 O 0.5506(18) 0.9279(13) 0.8037(4) 0.169(6) Uani 1 1 d . . . . .
H36A H 0.489445 0.954018 0.822779 0.254 Uiso 1 1 d R U . . .
H36B H 0.566405 0.871647 0.824759 0.254 Uiso 1 1 d R U . . .
O37 O 0.9241(16) 1.4271(15) 0.6109(7) 0.136(6) Uani 0.660(9) 1 d . U P C 1
H37A H 1.009754 1.401368 0.616199 0.204 Uiso 0.660(9) 1 d R U P C 1
H37B H 0.932445 1.459278 0.581999 0.204 Uiso 0.660(9) 1 d R U P C 1
O37A O 0.996(2) 1.4660(19) 0.5204(7) 0.072(7) Uani 0.340(9) 1 d . U P C -2
H37C H 1.080069 1.517007 0.541565 0.107 Uiso 0.340(9) 1 d R U P C -2
H37D H 0.919769 1.502217 0.520705 0.107 Uiso 0.340(9) 1 d R U P C -2
O38 O 0.741(2) 0.917(2) 0.7257(6) 0.137(7) Uani 0.5 1 d . U P . .
H38A H 0.698912 0.931274 0.751694 0.205 Uiso 0.5 1 d R U P . .
H38B H 0.676802 0.889924 0.699784 0.205 Uiso 0.5 1 d R U P . .
O39 O 0.880(3) 1.220(3) 0.7870(10) 0.172(10) Uani 0.5 1 d . U P D 1
H39A H 0.793555 1.224942 0.796828 0.257 Uiso 0.5 1 d R U P D 1
H39B H 0.921355 1.162742 0.797078 0.257 Uiso 0.5 1 d R U P D 1
O40 O 0.872(3) 1.209(3) 0.6543(9) 0.183(10) Uani 0.5 1 d . U P . .
H40A H 0.954702 1.209523 0.639703 0.275 Uiso 0.5 1 d R U P . .
H40B H 0.811262 1.248913 0.637873 0.275 Uiso 0.5 1 d R U P . .
C13A C 0.158(5) 1.331(4) 0.7844(12) 0.051(5) Uani 0.246(12) 1 d . U P C 2
H13C H 0.073281 1.236457 0.788035 0.061 Uiso 0.246(12) 1 calc R U P C 2
H13D H 0.140991 1.395994 0.807475 0.061 Uiso 0.246(12) 1 calc R U P C 2
C4A C 0.142(5) 1.374(4) 0.7327(13) 0.058(5) Uani 0.246(12) 1 d . U P C 2
H4AA H 0.019232 1.349781 0.721231 0.070 Uiso 0.246(12) 1 calc R U P C 2
H4AB H 0.186605 1.322033 0.711428 0.070 Uiso 0.246(12) 1 calc R U P C 2
C2A C 0.246(7) 1.535(5) 0.7289(17) 0.076(6) Uani 0.246(12) 1 d . U P C 2
H2AA H 0.267407 1.559328 0.694928 0.092 Uiso 0.246(12) 1 calc R U P C 2
H2AB H 0.356946 1.569168 0.750045 0.092 Uiso 0.246(12) 1 calc R U P C 2
C10A C 0.165(3) 1.682(3) 0.7928(11) 0.113(7) Uani 0.340(9) 1 d DG U P C 2
H10A H 0.274482 1.711639 0.811508 0.136 Uiso 0.340(9) 1 calc R U P C 2
N4A N 0.113(4) 1.596(3) 0.7481(10) 0.092(6) Uani 0.340(9) 1 d DG U P C 2
C6A C -0.063(4) 1.576(3) 0.7315(10) 0.107(7) Uani 0.340(9) 1 d DG U P C 2
H6A H -0.129725 1.523445 0.703091 0.128 Uiso 0.340(9) 1 calc R U P C 2
C5A C -0.120(4) 1.649(4) 0.7660(13) 0.119(8) Uani 0.340(9) 1 d DG U P C 2
H5AA H -0.229932 1.653847 0.764118 0.143 Uiso 0.340(9) 1 calc R U P C 2
N2A N 0.021(5) 1.715(3) 0.8039(10) 0.127(8) Uani 0.340(9) 1 d G U P C 2
H2AC H 0.019995 1.766015 0.829071 0.152 Uiso 0.340(9) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O1 1.931(4) . ?
Te1 O1 1.931(4) 2_666 ?
Te1 O18 1.919(3) . ?
Te1 O18 1.919(3) 2_666 ?
Te1 O28 1.943(4) . ?
Te1 O28 1.943(4) 2_666 ?
Te2 O6 1.937(4) . ?
Te2 O6 1.937(4) 2_797 ?
Te2 O10 1.935(3) . ?
Te2 O10 1.935(3) 2_797 ?
Te2 O14 1.928(4) 2_797 ?
Te2 O14 1.928(4) . ?
Mo1 O1 2.287(4) 2_666 ?
Mo1 O17 1.733(4) . ?
Mo1 O18 2.252(4) . ?
Mo1 O22 1.953(4) . ?
Mo1 O23 1.924(4) . ?
Mo1 O30 1.703(4) . ?
Mo2 O3 1.707(5) . ?
Mo2 O6 2.292(4) . ?
Mo2 O14 2.290(4) 2_797 ?
Mo2 O19 1.952(4) . ?
Mo2 O24 1.710(5) . ?
Mo2 O25 1.950(4) . ?
Mo3 Na1 2.995(4) 1_665 ?
Mo3 O10 2.267(4) 2_797 ?
Mo3 O14 2.284(4) 2_797 ?
Mo3 O19 1.923(4) . ?
Mo3 O26 1.743(4) . ?
Mo3 O27 1.692(4) . ?
Mo3 O32 1.943(4) 2_797 ?
Mo4 O1 2.312(4) 2_666 ?
Mo4 O12 1.707(5) . ?
Mo4 O13 1.709(5) . ?
Mo4 O23 1.924(4) . ?
Mo4 O28 2.302(4) 2_666 ?
Mo4 O29 1.947(4) 2_666 ?
Mo5 O4 1.703(4) . ?
Mo5 O16 1.725(4) . ?
Mo5 O18 2.344(4) . ?
Mo5 O22 1.922(4) . ?
Mo5 O28 2.222(4) . ?
Mo5 O29 1.940(4) . ?
Mo6 O6 2.273(4) . ?
Mo6 O7 1.735(4) . ?
Mo6 O9 1.698(4) . ?
Mo6 O10 2.316(4) . ?
Mo6 O25 1.937(4) . ?
Mo6 O32 1.927(4) . ?
Co1 Na1 3.336(4) . ?
Co1 O5 2.083(4) . ?
Co1 O7 2.091(4) . ?
Co1 O20 2.120(5) . ?
Co1 O21 2.127(4) . ?
Co1 O26 2.113(4) 1_445 ?
Co1 N3 2.095(5) . ?
Co2 O8 2.093(4) . ?
Co2 O11 2.093(5) . ?
Co2 O16 2.059(4) . ?
Co2 O17 2.092(4) 2_676 ?
Co2 O33 2.109(5) . ?
Co2 N1 2.128(5) . ?
Na1 O21 2.249(6) . ?
Na1 H21A 2.3142 . ?
Na1 O26 2.335(6) 1_445 ?
Na1 O27 2.245(6) 2_797 ?
Na1 O32 2.113(5) 2_687 ?
Na1 O34 1.781(9) . ?
Na1 H34A 2.2119 . ?
Na1 H34B 2.2062 . ?
Na1 O35 2.340(16) . ?
O5 H5A 0.8506 . ?
O5 H5B 0.8502 . ?
O8 H8A 0.8522 . ?
O8 H8B 0.8522 . ?
O11 H11A 0.8635 . ?
O11 H11B 0.8634 . ?
O20 H20A 0.8930 . ?
O20 H20B 0.8569 . ?
O21 H21A 0.8668 . ?
O21 H21 0.8254 . ?
O33 H33A 0.8542 . ?
O33 H33B 0.8543 . ?
O34 H34A 0.8507 . ?
O34 H34B 0.8516 . ?
O35 H35A 0.8746 . ?
O35 H35B 0.8746 . ?
N1 C7 1.342(8) . ?
N1 C9 1.334(8) . ?
N3 N5 1.391(7) . ?
N3 C11 1.303(8) . ?
N4 C6 1.4200 . ?
N4 C10 1.4200 . ?
N4 C2 1.394(14) . ?
C6 H6 0.9300 . ?
C6 N2 1.4200 . ?
N2 H2 0.8600 . ?
N2 C5 1.4200 . ?
C5 H5 0.9300 . ?
C5 C10 1.4200 . ?
C10 H10 0.9300 . ?
N5 C12 1.301(9) . ?
N6 C11 1.341(8) . ?
N6 C12 1.361(9) . ?
N6 C13 1.485(11) . ?
N6 C13A 1.77(4) . ?
C1 C3 1.397(11) . ?
C1 C8 1.389(9) . ?
C1 C12 1.469(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C4 1.537(16) . ?
C3 H3 0.9300 . ?
C3 C7 1.382(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C13 1.519(16) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.383(8) . ?
C9 H9 0.9300 . ?
C11 H11 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
O36 H36A 0.8673 . ?
O36 H36B 0.8511 . ?
O37 H37A 0.8499 . ?
O37 H37B 0.8510 . ?
O37A H37C 0.8497 . ?
O37A H37D 0.8500 . ?
O38 H38A 0.8555 . ?
O38 H38B 0.8129 . ?
O39 H39A 0.8098 . ?
O39 H39B 0.8245 . ?
O40 H40A 0.8217 . ?
O40 H40B 0.8617 . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C4A 1.48(4) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C2A 1.56(6) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A N4A 1.59(5) . ?
C10A H10A 0.9300 . ?
C10A N4A 1.4200 . ?
C10A N2A 1.4200 . ?
N4A C6A 1.4200 . ?
C6A H6A 0.9300 . ?
C6A C5A 1.4200 . ?
C5A H5AA 0.9300 . ?
C5A N2A 1.4200(10) . ?
N2A H2AC 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
O1 Te1 O1 180.0 2_666 . ?
O1 Te1 O28 94.91(16) . 2_666 ?
O1 Te1 O28 85.09(15) 2_666 2_666 ?
O1 Te1 O28 85.08(15) . . ?
O1 Te1 O28 94.91(16) 2_666 . ?
O18 Te1 O1 86.07(15) 2_666 . ?
O18 Te1 O1 86.07(15) . 2_666 ?
O18 Te1 O1 93.93(15) . . ?
O18 Te1 O1 93.94(15) 2_666 2_666 ?
O18 Te1 O18 180.0 2_666 . ?
O18 Te1 O28 94.36(15) . 2_666 ?
O18 Te1 O28 94.36(15) 2_666 . ?
O18 Te1 O28 85.64(15) 2_666 2_666 ?
O18 Te1 O28 85.64(15) . . ?
O28 Te1 O28 180.0(2) 2_666 . ?
O6 Te2 O6 180.0(2) 2_797 . ?
O10 Te2 O6 94.14(15) . 2_797 ?
O10 Te2 O6 85.86(15) 2_797 2_797 ?
O10 Te2 O6 85.86(15) . . ?
O10 Te2 O6 94.15(15) 2_797 . ?
O10 Te2 O10 180.0 2_797 . ?
O14 Te2 O6 93.96(16) 2_797 2_797 ?
O14 Te2 O6 86.03(16) 2_797 . ?
O14 Te2 O6 86.03(16) . 2_797 ?
O14 Te2 O6 93.97(16) . . ?
O14 Te2 O10 94.79(15) 2_797 . ?
O14 Te2 O10 85.21(16) . . ?
O14 Te2 O10 85.21(16) 2_797 2_797 ?
O14 Te2 O10 94.79(15) . 2_797 ?
O14 Te2 O14 180.0 . 2_797 ?
O17 Mo1 O1 91.99(16) . 2_666 ?
O17 Mo1 O18 160.72(17) . . ?
O17 Mo1 O22 95.55(18) . . ?
O17 Mo1 O23 98.58(18) . . ?
O18 Mo1 O1 70.73(13) . 2_666 ?
O22 Mo1 O1 81.50(14) . 2_666 ?
O22 Mo1 O18 74.01(15) . . ?
O23 Mo1 O1 74.36(14) . 2_666 ?
O23 Mo1 O18 85.23(15) . . ?
O23 Mo1 O22 152.32(16) . . ?
O30 Mo1 O1 159.23(18) . 2_666 ?
O30 Mo1 O17 107.7(2) . . ?
O30 Mo1 O18 90.54(17) . . ?
O30 Mo1 O22 102.38(18) . . ?
O30 Mo1 O23 95.81(19) . . ?
O3 Mo2 O6 93.8(2) . . ?
O3 Mo2 O14 161.8(2) . 2_797 ?
O3 Mo2 O19 96.2(2) . . ?
O3 Mo2 O24 106.1(2) . . ?
O3 Mo2 O25 99.9(2) . . ?
O14 Mo2 O6 70.28(13) 2_797 . ?
O19 Mo2 O6 83.73(15) . . ?
O19 Mo2 O14 74.01(15) . 2_797 ?
O24 Mo2 O6 158.6(2) . . ?
O24 Mo2 O14 91.0(2) . 2_797 ?
O24 Mo2 O19 101.4(2) . . ?
O24 Mo2 O25 95.4(2) . . ?
O25 Mo2 O6 73.15(15) . . ?
O25 Mo2 O14 84.17(15) . 2_797 ?
O25 Mo2 O19 152.52(16) . . ?
O10 Mo3 Na1 118.05(12) 2_797 1_665 ?
O10 Mo3 O14 70.14(13) 2_797 2_797 ?
O14 Mo3 Na1 90.57(12) 2_797 1_665 ?
O19 Mo3 Na1 147.78(14) . 1_665 ?
O19 Mo3 O10 84.14(16) . 2_797 ?
O19 Mo3 O14 74.64(15) . 2_797 ?
O19 Mo3 O32 152.56(17) . 2_797 ?
O26 Mo3 Na1 51.08(16) . 1_665 ?
O26 Mo3 O10 161.24(17) . 2_797 ?
O26 Mo3 O14 93.39(17) . 2_797 ?
O26 Mo3 O19 100.49(19) . . ?
O26 Mo3 O32 95.45(18) . 2_797 ?
O27 Mo3 Na1 106.60(17) . 1_665 ?
O27 Mo3 O10 90.50(18) . 2_797 ?
O27 Mo3 O14 158.82(18) . 2_797 ?
O27 Mo3 O19 95.49(19) . . ?
O27 Mo3 O26 107.0(2) . . ?
O27 Mo3 O32 101.05(19) . 2_797 ?
O32 Mo3 Na1 44.65(14) 2_797 1_665 ?
O32 Mo3 O10 74.04(15) 2_797 2_797 ?
O32 Mo3 O14 82.30(15) 2_797 2_797 ?
O12 Mo4 O1 90.10(19) . 2_666 ?
O12 Mo4 O13 106.3(2) . . ?
O12 Mo4 O23 102.7(2) . . ?
O12 Mo4 O28 156.18(19) . 2_666 ?
O12 Mo4 O29 94.5(2) . 2_666 ?
O13 Mo4 O1 162.7(2) . 2_666 ?
O13 Mo4 O23 96.8(2) . . ?
O13 Mo4 O28 95.7(2) . 2_666 ?
O13 Mo4 O29 100.2(2) . 2_666 ?
O23 Mo4 O1 73.78(14) . 2_666 ?
O23 Mo4 O28 83.22(15) . 2_666 ?
O23 Mo4 O29 151.30(16) . 2_666 ?
O28 Mo4 O1 69.17(13) 2_666 2_666 ?
O29 Mo4 O1 83.51(15) 2_666 2_666 ?
O29 Mo4 O28 72.28(15) 2_666 2_666 ?
O4 Mo5 O16 106.5(2) . . ?
O4 Mo5 O18 161.40(18) . . ?
O4 Mo5 O22 98.1(2) . . ?
O4 Mo5 O28 93.33(18) . . ?
O4 Mo5 O29 100.8(2) . . ?
O16 Mo5 O18 91.08(17) . . ?
O16 Mo5 O22 100.02(18) . . ?
O16 Mo5 O28 158.92(18) . . ?
O16 Mo5 O29 94.66(19) . . ?
O22 Mo5 O18 72.38(15) . . ?
O22 Mo5 O28 83.74(15) . . ?
O22 Mo5 O29 151.63(16) . . ?
O28 Mo5 O18 70.14(13) . . ?
O29 Mo5 O18 83.26(15) . . ?
O29 Mo5 O28 74.26(15) . . ?
O6 Mo6 O10 70.16(12) . . ?
O7 Mo6 O6 159.78(17) . . ?
O7 Mo6 O10 91.53(16) . . ?
O7 Mo6 O25 96.10(18) . . ?
O7 Mo6 O32 99.66(18) . . ?
O9 Mo6 O6 93.33(17) . . ?
O9 Mo6 O7 105.9(2) . . ?
O9 Mo6 O10 161.58(17) . . ?
O9 Mo6 O25 100.7(2) . . ?
O9 Mo6 O32 97.6(2) . . ?
O25 Mo6 O6 73.81(15) . . ?
O25 Mo6 O10 82.96(16) . . ?
O32 Mo6 O6 83.58(15) . . ?
O32 Mo6 O10 73.17(15) . . ?
O32 Mo6 O25 151.59(17) . . ?
O5 Co1 Na1 89.97(16) . . ?
O5 Co1 O7 178.40(19) . . ?
O5 Co1 O20 90.54(19) . . ?
O5 Co1 O21 90.61(18) . . ?
O5 Co1 O26 89.64(19) . 1_445 ?
O5 Co1 N3 91.17(19) . . ?
O7 Co1 Na1 89.06(13) . . ?
O7 Co1 O20 91.05(17) . . ?
O7 Co1 O21 89.52(16) . . ?
O7 Co1 O26 88.78(16) . 1_445 ?
O7 Co1 N3 88.51(18) . . ?
O20 Co1 Na1 131.49(15) . . ?
O20 Co1 O21 89.80(18) . . ?
O21 Co1 Na1 41.69(14) . . ?
O26 Co1 Na1 43.98(13) 1_445 . ?
O26 Co1 O20 175.47(18) 1_445 . ?
O26 Co1 O21 85.67(16) 1_445 . ?
N3 Co1 Na1 131.74(17) . . ?
N3 Co1 O20 96.7(2) . . ?
N3 Co1 O21 173.20(19) . . ?
N3 Co1 O26 87.78(19) . 1_445 ?
O8 Co2 O33 88.6(2) . . ?
O8 Co2 N1 91.08(19) . . ?
O11 Co2 O8 92.22(19) . . ?
O11 Co2 O33 92.3(2) . . ?
O11 Co2 N1 91.5(2) . . ?
O16 Co2 O8 177.70(18) . . ?
O16 Co2 O11 89.43(18) . . ?
O16 Co2 O17 87.52(17) . 2_676 ?
O16 Co2 O33 89.7(2) . . ?
O16 Co2 N1 90.48(19) . . ?
O17 Co2 O8 90.82(18) 2_676 . ?
O17 Co2 O11 176.92(18) 2_676 . ?
O17 Co2 O33 87.35(18) 2_676 . ?
O17 Co2 N1 88.90(18) 2_676 . ?
O33 Co2 N1 176.2(2) . . ?
Mo3 Na1 Co1 74.32(10) 1_445 . ?
Mo3 Na1 H21A 108.4 1_445 . ?
Mo3 Na1 H34A 159.8 1_445 . ?
Mo3 Na1 H34B 145.5 1_445 . ?
Co1 Na1 H21A 39.3 . . ?
Co1 Na1 H34A 122.1 . . ?
Co1 Na1 H34B 127.6 . . ?
O21 Na1 Mo3 113.19(19) . 1_445 ?
O21 Na1 Co1 38.98(13) . . ?
O21 Na1 H21A 21.8 . . ?
O21 Na1 O26 77.93(19) . 1_445 ?
O21 Na1 H34A 84.5 . . ?
O21 Na1 H34B 91.5 . . ?
O21 Na1 O35 98.8(4) . . ?
H21A Na1 H34A 84.3 . . ?
H21A Na1 H34B 103.1 . . ?
O26 Na1 Mo3 35.52(11) 1_445 1_445 ?
O26 Na1 Co1 38.95(12) 1_445 . ?
O26 Na1 H21A 74.1 1_445 . ?
O26 Na1 H34A 157.4 1_445 . ?
O26 Na1 H34B 157.1 1_445 . ?
O26 Na1 O35 88.7(4) 1_445 . ?
O27 Na1 Mo3 83.74(17) 2_797 1_445 ?
O27 Na1 Co1 86.71(17) 2_797 . ?
O27 Na1 O21 88.2(2) 2_797 . ?
O27 Na1 H21A 109.1 2_797 . ?
O27 Na1 O26 86.4(2) 2_797 1_445 ?
O27 Na1 H34A 107.4 2_797 . ?
O27 Na1 H34B 72.9 2_797 . ?
O27 Na1 O35 170.5(4) 2_797 . ?
O32 Na1 Mo3 40.25(13) 2_687 1_445 ?
O32 Na1 Co1 114.50(19) 2_687 . ?
O32 Na1 O21 153.4(3) 2_687 . ?
O32 Na1 H21A 143.6 2_687 . ?
O32 Na1 O26 75.56(19) 2_687 1_445 ?
O32 Na1 O27 88.5(2) 2_687 2_797 ?
O32 Na1 H34A 121.5 2_687 . ?
O32 Na1 H34B 112.6 2_687 . ?
O32 Na1 O35 82.4(4) 2_687 . ?
O34 Na1 Mo3 146.7(3) . 1_445 ?
O34 Na1 Co1 138.8(3) . . ?
O34 Na1 O21 99.8(3) . . ?
O34 Na1 H21A 104.0 . . ?
O34 Na1 O26 177.6(4) . 1_445 ?
O34 Na1 O27 93.0(3) . 2_797 ?
O34 Na1 O32 106.7(3) . 2_687 ?
O34 Na1 H34A 21.3 . . ?
O34 Na1 H34B 21.5 . . ?
O34 Na1 O35 92.1(4) . . ?
H34A Na1 H34B 35.5 . . ?
O35 Na1 Mo3 87.6(3) . 1_445 ?
O35 Na1 Co1 94.6(4) . . ?
O35 Na1 H21A 77.2 . . ?
O35 Na1 H34A 79.8 . . ?
O35 Na1 H34B 113.1 . . ?
Te1 O1 Mo1 100.78(15) . 2_666 ?
Te1 O1 Mo4 102.90(16) . 2_666 ?
Mo1 O1 Mo4 90.92(13) 2_666 2_666 ?
Co1 O5 H5A 125.9 . . ?
Co1 O5 H5B 126.0 . . ?
H5A O5 H5B 104.4 . . ?
Te2 O6 Mo2 101.65(16) . . ?
Te2 O6 Mo6 102.71(15) . . ?
Mo6 O6 Mo2 92.54(13) . . ?
Mo6 O7 Co1 168.6(3) . . ?
Co2 O8 H8A 109.2 . . ?
Co2 O8 H8B 109.4 . . ?
H8A O8 H8B 104.4 . . ?
Te2 O10 Mo3 102.53(15) . 2_797 ?
Te2 O10 Mo6 101.27(15) . . ?
Mo3 O10 Mo6 91.73(14) 2_797 . ?
Co2 O11 H11A 110.4 . . ?
Co2 O11 H11B 109.8 . . ?
H11A O11 H11B 103.7 . . ?
Te2 O14 Mo2 102.03(16) . 2_797 ?
Te2 O14 Mo3 102.11(15) . 2_797 ?
Mo3 O14 Mo2 91.57(13) 2_797 2_797 ?
Mo5 O16 Co2 171.1(3) . . ?
Mo1 O17 Co2 170.8(2) . 2_676 ?
Te1 O18 Mo1 102.43(16) . . ?
Te1 O18 Mo5 100.29(15) . . ?
Mo1 O18 Mo5 91.90(13) . . ?
Mo3 O19 Mo2 115.55(19) . . ?
Co1 O20 H20A 108.6 . . ?
Co1 O20 H20B 109.6 . . ?
H20A O20 H20B 98.3 . . ?
Co1 O21 Na1 99.3(2) . . ?
Co1 O21 H21A 78.4 . . ?
Co1 O21 H21 138.4 . . ?
Na1 O21 H21A 83.3 . . ?
Na1 O21 H21 122.2 . . ?
H21A O21 H21 103.1 . . ?
Mo5 O22 Mo1 116.9(2) . . ?
Mo4 O23 Mo1 116.9(2) . . ?
Mo6 O25 Mo2 116.14(19) . . ?
Mo3 O26 Co1 167.6(2) . 1_665 ?
Mo3 O26 Na1 93.40(19) . 1_665 ?
Co1 O26 Na1 97.07(19) 1_665 1_665 ?
Mo3 O27 Na1 168.1(3) . 2_797 ?
Te1 O28 Mo4 102.84(16) . 2_666 ?
Te1 O28 Mo5 103.90(16) . . ?
Mo5 O28 Mo4 93.24(14) . 2_666 ?
Mo5 O29 Mo4 115.6(2) . 2_666 ?
Mo3 O32 Na1 95.1(2) 2_797 2_687 ?
Mo6 O32 Mo3 116.42(19) . 2_797 ?
Mo6 O32 Na1 147.2(2) . 2_687 ?
Co2 O33 H33A 109.7 . . ?
Co2 O33 H33B 109.1 . . ?
H33A O33 H33B 104.2 . . ?
Na1 O34 H34A 109.2 . . ?
Na1 O34 H34B 108.7 . . ?
H34A O34 H34B 104.4 . . ?
Na1 O35 H35A 108.5 . . ?
Na1 O35 H35B 111.4 . . ?
H35A O35 H35B 103.1 . . ?
C7 N1 Co2 119.1(4) . . ?
C9 N1 Co2 120.6(4) . . ?
C9 N1 C7 118.6(5) . . ?
N5 N3 Co1 124.0(4) . . ?
C11 N3 Co1 127.1(4) . . ?
C11 N3 N5 107.1(5) . . ?
C10 N4 C6 108.0 . . ?
C2 N4 C6 121.0(9) . . ?
C2 N4 C10 130.7(9) . . ?
N4 C6 H6 126.0 . . ?
N2 C6 N4 108.0 . . ?
N2 C6 H6 126.0 . . ?
C6 N2 H2 126.0 . . ?
C6 N2 C5 108.0 . . ?
C5 N2 H2 126.0 . . ?
N2 C5 H5 126.0 . . ?
C10 C5 N2 108.0 . . ?
C10 C5 H5 126.0 . . ?
N4 C10 C5 108.0 . . ?
N4 C10 H10 126.0 . . ?
C5 C10 H10 126.0 . . ?
C12 N5 N3 106.5(5) . . ?
C11 N6 C12 105.0(6) . . ?
C11 N6 C13 125.4(6) . . ?
C11 N6 C13A 120.9(12) . . ?
C12 N6 C13 127.3(6) . . ?
C12 N6 C13A 126.6(13) . . ?
C3 C1 C12 122.3(6) . . ?
C8 C1 C3 118.0(6) . . ?
C8 C1 C12 119.7(7) . . ?
N4 C2 H2A 109.0 . . ?
N4 C2 H2B 109.0 . . ?
N4 C2 C4 112.9(10) . . ?
H2A C2 H2B 107.8 . . ?
C4 C2 H2A 109.0 . . ?
C4 C2 H2B 109.0 . . ?
C1 C3 H3 120.5 . . ?
C7 C3 C1 119.0(7) . . ?
C7 C3 H3 120.5 . . ?
C2 C4 H4A 108.4 . . ?
C2 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?
C13 C4 C2 115.5(10) . . ?
C13 C4 H4A 108.4 . . ?
C13 C4 H4B 108.4 . . ?
N1 C7 C3 122.4(7) . . ?
N1 C7 H7 118.8 . . ?
C3 C7 H7 118.8 . . ?
C1 C8 H8 120.3 . . ?
C9 C8 C1 119.3(6) . . ?
C9 C8 H8 120.3 . . ?
N1 C9 C8 122.4(6) . . ?
N1 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
N3 C11 N6 110.8(6) . . ?
N3 C11 H11 124.6 . . ?
N6 C11 H11 124.6 . . ?
N5 C12 N6 110.6(6) . . ?
N5 C12 C1 123.1(6) . . ?
N6 C12 C1 126.2(6) . . ?
N6 C13 C4 113.2(9) . . ?
N6 C13 H13A 108.9 . . ?
N6 C13 H13B 108.9 . . ?
C4 C13 H13A 108.9 . . ?
C4 C13 H13B 108.9 . . ?
H13A C13 H13B 107.8 . . ?
H36A O36 H36B 92.4 . . ?
H37A O37 H37B 104.5 . . ?
H37C O37A H37D 104.5 . . ?
H38A O38 H38B 119.0 . . ?
H39A O39 H39B 122.7 . . ?
H40A O40 H40B 111.9 . . ?
N6 C13A H13C 110.9 . . ?
N6 C13A H13D 110.9 . . ?
H13C C13A H13D 108.9 . . ?
C4A C13A N6 104(3) . . ?
C4A C13A H13C 110.9 . . ?
C4A C13A H13D 110.9 . . ?
C13A C4A H4AA 109.4 . . ?
C13A C4A H4AB 109.4 . . ?
C13A C4A C2A 111(3) . . ?
H4AA C4A H4AB 108.0 . . ?
C2A C4A H4AA 109.4 . . ?
C2A C4A H4AB 109.4 . . ?
C4A C2A H2AA 111.6 . . ?
C4A C2A H2AB 111.6 . . ?
C4A C2A N4A 101(3) . . ?
H2AA C2A H2AB 109.4 . . ?
N4A C2A H2AA 111.6 . . ?
N4A C2A H2AB 111.6 . . ?
N4A C10A H10A 126.0 . . ?
N4A C10A N2A 108.00(8) . . ?
N2A C10A H10A 126.0 . . ?
C10A N4A C2A 118(3) . . ?
C10A N4A C6A 108.0 . . ?
C6A N4A C2A 133(3) . . ?
N4A C6A H6A 126.0 . . ?
C5A C6A N4A 108.0 . . ?
C5A C6A H6A 126.0 . . ?
C6A C5A H5AA 126.0 . . ?
N2A C5A C6A 108.0 . . ?
N2A C5A H5AA 126.0 . . ?
C10A N2A H2AC 126.0 . . ?
C5A N2A C10A 108.0 . . ?
C5A N2A H2AC 126.0 . . ?

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
Co1 N3 N5 C12 165.5(5) . . . . ?
Co1 N3 C11 N6 -165.6(5) . . . . ?
Co2 N1 C7 C3 -161.4(6) . . . . ?
Co2 N1 C9 C8 160.7(5) . . . . ?
Na1 Mo3 O26 Co1 -147.8(13) 1_665 . . 1_665 ?
Na1 Mo3 O27 Na1 30.5(14) 1_665 . . 2_797 ?
O6 Mo6 O7 Co1 -177.1(9) . . . . ?
O9 Mo6 O7 Co1 -15.6(13) . . . . ?
O10 Mo3 O26 Co1 152.0(9) 2_797 . . 1_665 ?
O10 Mo3 O26 Na1 -60.1(6) 2_797 . . 1_665 ?
O10 Mo3 O27 Na1 150.0(13) 2_797 . . 2_797 ?
O10 Mo6 O7 Co1 158.4(12) . . . . ?
O14 Mo3 O26 Co1 124.2(12) 2_797 . . 1_665 ?
O14 Mo3 O26 Na1 -88.00(18) 2_797 . . 1_665 ?
O14 Mo3 O27 Na1 173.4(10) 2_797 . . 2_797 ?
O19 Mo3 O26 Co1 49.2(12) . . . 1_665 ?
O19 Mo3 O26 Na1 -162.99(18) . . . 1_665 ?
O19 Mo3 O27 Na1 -125.8(13) . . . 2_797 ?
O25 Mo6 O7 Co1 -118.5(12) . . . . ?
O26 Mo3 O27 Na1 -23.1(14) . . . 2_797 ?
O27 Mo3 O26 Co1 -49.9(13) . . . 1_665 ?
O27 Mo3 O26 Na1 97.9(2) . . . 1_665 ?
O32 Mo3 O26 Co1 -153.3(12) 2_797 . . 1_665 ?
O32 Mo3 O26 Na1 -5.4(2) 2_797 . . 1_665 ?
O32 Mo3 O27 Na1 76.2(13) 2_797 . . 2_797 ?
O32 Mo6 O7 Co1 85.2(12) . . . . ?
N3 N5 C12 N6 0.6(8) . . . . ?
N3 N5 C12 C1 -175.6(6) . . . . ?
N4 C6 N2 C5 0.0 . . . . ?
N4 C2 C4 C13 74.0(14) . . . . ?
C6 N4 C10 C5 0.0 . . . . ?
C6 N4 C2 C4 -113.4(11) . . . . ?
C6 N2 C5 C10 0.0 . . . . ?
N2 C5 C10 N4 0.0 . . . . ?
C10 N4 C6 N2 0.0 . . . . ?
C10 N4 C2 C4 73.7(15) . . . . ?
N5 N3 C11 N6 -0.8(8) . . . . ?
N6 C13A C4A C2A -74(4) . . . . ?
C1 C3 C7 N1 -0.4(12) . . . . ?
C1 C8 C9 N1 1.3(9) . . . . ?
C2 N4 C6 N2 -174.4(11) . . . . ?
C2 N4 C10 C5 173.7(12) . . . . ?
C2 C4 C13 N6 167.6(9) . . . . ?
C3 C1 C8 C9 2.5(9) . . . . ?
C3 C1 C12 N5 129.5(8) . . . . ?
C3 C1 C12 N6 -46.1(11) . . . . ?
C7 N1 C9 C8 -4.6(9) . . . . ?
C8 C1 C3 C7 -2.9(11) . . . . ?
C8 C1 C12 N5 -48.6(10) . . . . ?
C8 C1 C12 N6 135.8(8) . . . . ?
C9 N1 C7 C3 4.2(10) . . . . ?
C11 N3 N5 C12 0.1(7) . . . . ?
C11 N6 C12 N5 -1.0(9) . . . . ?
C11 N6 C12 C1 175.0(7) . . . . ?
C11 N6 C13 C4 40.9(14) . . . . ?
C11 N6 C13A C4A 137(2) . . . . ?
C12 N6 C11 N3 1.1(9) . . . . ?
C12 N6 C13 C4 -118.9(10) . . . . ?
C12 N6 C13A C4A -78(3) . . . . ?
C12 C1 C3 C7 178.8(7) . . . . ?
C12 C1 C8 C9 -179.2(6) . . . . ?
C13 N6 C11 N3 -162.3(8) . . . . ?
C13 N6 C12 N5 162.0(9) . . . . ?
C13 N6 C12 C1 -22.0(14) . . . . ?
C13A N6 C11 N3 152.5(15) . . . . ?
C13A N6 C12 N5 -150.3(15) . . . . ?
C13A N6 C12 C1 25.8(18) . . . . ?
C13A C4A C2A N4A -80(4) . . . . ?
C4A C2A N4A C10A 116(3) . . . . ?
C4A C2A N4A C6A -59(4) . . . . ?
C2A N4A C6A C5A 175(4) . . . . ?
C10A N4A C6A C5A 0.0 . . . . ?
N4A C10A N2A C5A 0.0 . . . . ?
N4A C6A C5A N2A 0.0 . . . . ?
C6A C5A N2A C10A 0.0 . . . . ?
N2A C10A N4A C2A -176(3) . . . . ?
N2A C10A N4A C6A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
