# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

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

data_zyh-22
_database_code_depnum_ccdc_archive 'CCDC 2263237'
loop_
_audit_author_name
_audit_author_address
'Yan Xu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2023-05-16 deposited with the CCDC.	2024-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H66 Co4 Ge Mo12 N12 O45'
_chemical_formula_weight         2606.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.107(7)
_cell_length_b                   21.036(7)
_cell_length_c                   18.501(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.575(6)
_cell_angle_gamma                90
_cell_volume                     6199(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    22917
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.22

_exptl_crystal_description       block
_exptl_crystal_colour            balck

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.793
_exptl_crystal_F_000             5000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.958
_shelx_estimated_absorpt_T_min   0.607
_shelx_estimated_absorpt_T_max   0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_T_max  0.648

_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20263
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.604
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.024
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5463
_reflns_number_gt                4859
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²+430.9337P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5463
_refine_ls_number_parameters     411
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.1421
_refine_ls_wR_factor_gt          0.1374
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 1.000000 0.14278(8) 0.250000 0.0100(3) Uani 1 2 d S T P . .
Mo1 Mo 1.07862(6) 0.30267(5) 0.24456(5) 0.0146(2) Uani 1 1 d . . . . .
Mo2 Mo 1.17316(6) 0.19475(5) 0.15219(5) 0.0148(2) Uani 1 1 d . . . . .
Mo3 Mo 0.85631(6) 0.10053(5) 0.08958(5) 0.0154(2) Uani 1 1 d . . . . .
Mo4 Mo 1.05937(6) 0.08970(5) 0.07382(5) 0.0147(2) Uani 1 1 d . . . . .
Mo5 Mo 1.01489(6) -0.01961(5) 0.32028(5) 0.0149(2) Uani 1 1 d . . . . .
Mo6 Mo 0.79247(6) 0.18625(5) 0.16473(5) 0.0148(2) Uani 1 1 d . . . . .
Co1 Co 0.96397(10) 0.25108(8) 0.06259(8) 0.0171(3) Uani 1 1 d . . . . .
Co2 Co 1.20548(9) 0.03191(8) 0.23500(9) 0.0180(3) Uani 1 1 d . . . . .
O1 O 1.0215(4) 0.0922(4) 0.3277(4) 0.0119(15) Uani 1 1 d . . . . .
O2 O 1.0620(5) 0.1829(4) 0.0921(4) 0.0170(17) Uani 1 1 d . . . . .
O3 O 0.9112(5) -0.0057(4) 0.2527(4) 0.0188(17) Uani 1 1 d . . . . .
O4 O 0.9813(5) 0.2886(4) 0.1728(4) 0.0173(17) Uani 1 1 d . . . . .
O5 O 0.8067(5) 0.0959(4) 0.1797(4) 0.0188(17) Uani 1 1 d . . . . .
O6 O 0.8738(5) 0.1920(4) 0.0951(4) 0.0163(16) Uani 1 1 d . . . . .
O7 O 0.9110(4) 0.1935(4) 0.2500(4) 0.0112(15) Uani 1 1 d . . . . .
O8 O 0.8794(5) 0.0027(4) 0.1053(4) 0.0189(17) Uani 1 1 d . . . . .
H8 H 0.886740 -0.020027 0.069296 0.023 Uiso 1 1 d R U . . .
O9 O 1.2363(5) 0.2006(5) 0.0865(4) 0.0250(19) Uani 1 1 d . . . . .
O10 O 1.1171(5) 0.0855(4) 0.0018(4) 0.0240(19) Uani 1 1 d . . . . .
O11 O 1.1467(5) 0.2791(4) 0.1649(4) 0.0189(17) Uani 1 1 d . . . . .
O12 O 1.1537(5) 0.1016(4) 0.1562(4) 0.0204(18) Uani 1 1 d . . . . .
O13 O 1.2498(5) 0.1869(4) 0.2366(4) 0.0170(16) Uani 1 1 d . . . . .
O14 O 0.6980(5) 0.1943(4) 0.1140(5) 0.0249(19) Uani 1 1 d . . . . .
O15 O 0.9517(5) 0.0989(4) 0.0296(4) 0.0177(17) Uani 1 1 d . . . . .
O16 O 0.8099(5) 0.2849(4) 0.1819(4) 0.0178(17) Uani 1 1 d D . . . .
O17 O 1.0171(6) -0.0986(4) 0.3350(5) 0.028(2) Uani 1 1 d . . . . .
O18 O 1.0524(5) 0.0061(4) 0.1007(4) 0.0167(16) Uani 1 1 d . . . . .
O19 O 0.7751(5) 0.0891(5) 0.0229(4) 0.027(2) Uani 1 1 d . . . . .
O20 O 1.0975(5) 0.3813(4) 0.2429(5) 0.026(2) Uani 1 1 d . . . . .
C1 C 1.3118(7) -0.0163(6) 0.1263(9) 0.048(4) Uani 1 1 d D . . . .
H1A H 1.309192 -0.022343 0.074019 0.057 Uiso 1 1 calc R U . . .
H1B H 1.351944 -0.046361 0.151024 0.057 Uiso 1 1 calc R U . . .
C2 C 1.3401(10) 0.0502(6) 0.1463(5) 0.043(4) Uani 1 1 d D . . . .
H2A H 1.398788 0.055034 0.140883 0.051 Uiso 1 1 calc R U . . .
H2B H 1.307595 0.080237 0.113795 0.051 Uiso 1 1 calc R U . . .
C3 C 1.3967(6) 0.0378(7) 0.2805(6) 0.040(4) Uani 1 1 d D . . . .
H3A H 1.437799 0.070642 0.296022 0.048 Uiso 1 1 calc R U . . .
H3B H 1.425007 0.002706 0.260472 0.048 Uiso 1 1 calc R U . . .
C4 C 1.3567(7) 0.0156(7) 0.3442(6) 0.043(4) Uani 1 1 d D . . . .
H4A H 1.396451 -0.010513 0.375718 0.052 Uiso 1 1 calc R U . . .
H4B H 1.343436 0.052199 0.372187 0.052 Uiso 1 1 calc R U . . .
C5 C 0.9396(9) 0.3887(6) 0.0370(12) 0.072(6) Uani 1 1 d D U . . .
H5A H 0.906948 0.420592 0.007454 0.087 Uiso 1 1 calc R U . . .
H5B H 0.954737 0.406390 0.085632 0.087 Uiso 1 1 calc R U . . .
C6 C 1.0167(11) 0.3777(6) 0.0063(13) 0.085(7) Uani 1 1 d D U . . .
H6A H 1.058630 0.408339 0.026962 0.102 Uiso 1 1 calc R U . . .
H6B H 1.005616 0.384836 -0.046048 0.102 Uiso 1 1 calc R U . . .
C7 C 1.0726(10) 0.2849(9) -0.0466(7) 0.064(5) Uani 1 1 d D U . . .
H7A H 1.088941 0.318666 -0.077266 0.077 Uiso 1 1 calc R U . . .
H7B H 1.121448 0.258166 -0.032908 0.077 Uiso 1 1 calc R U . . .
C8 C 1.0082(10) 0.2467(9) -0.0906(8) 0.073(6) Uani 1 1 d D U . . .
H8A H 1.035291 0.213564 -0.115067 0.087 Uiso 1 1 calc R U . . .
H8B H 0.977345 0.273563 -0.128035 0.087 Uiso 1 1 calc R U . . .
N1 N 1.2269(6) -0.0284(6) 0.1476(6) 0.034(3) Uani 1 1 d D . . . .
H1C H 1.223497 -0.068783 0.161109 0.041 Uiso 1 1 calc R U . . .
H1D H 1.187491 -0.021591 0.109299 0.041 Uiso 1 1 calc R U . . .
N2 N 1.3288(6) 0.0636(5) 0.2238(4) 0.026(2) Uani 1 1 d D . . . .
H2C H 1.329178 0.109935 0.229562 0.031 Uiso 1 1 calc DR U . . .
N3 N 1.2801(6) -0.0210(5) 0.3219(6) 0.033(3) Uani 1 1 d D . . . .
H3C H 1.251944 -0.025898 0.359476 0.040 Uiso 1 1 calc R U . . .
H3D H 1.292516 -0.059319 0.306098 0.040 Uiso 1 1 calc R U . . .
N4 N 0.8858(6) 0.3335(5) 0.0425(6) 0.030(3) Uani 1 1 d D . . . .
H4C H 0.850399 0.328737 0.001062 0.037 Uiso 1 1 calc R U . . .
H4D H 0.855994 0.338993 0.078780 0.037 Uiso 1 1 calc R U . . .
N5 N 1.0508(6) 0.3137(4) 0.0199(5) 0.027(2) Uani 1 1 d D . . . .
H5C H 1.101896 0.316675 0.055799 0.032 Uiso 1 1 calc R U . . .
N6 N 0.9490(7) 0.2175(6) -0.0480(5) 0.035(3) Uani 1 1 d D . . . .
H6C H 0.956147 0.175575 -0.047801 0.042 Uiso 1 1 calc R U . . .
H6D H 0.896921 0.225702 -0.069462 0.042 Uiso 1 1 calc R U . . .
O1W O 0.6784(9) 0.3453(7) 0.2420(9) 0.090(5) Uani 1 1 d D . . . .
H1WA H 0.732760 0.347590 0.254599 0.135 Uiso 1 1 d DR U . . .
H1WB H 0.677970 0.322620 0.202709 0.135 Uiso 1 1 d DR U . . .
O2W O 0.7811(11) 0.1470(8) 0.5942(9) 0.099(6) Uani 1 1 d D U . . .
H2WA H 0.787771 0.153974 0.548602 0.149 Uiso 1 1 d DR U . . .
H2WB H 0.816701 0.115034 0.600272 0.149 Uiso 1 1 d DR U . . .
O3W O 0.5858(13) 0.2133(9) 0.255(2) 0.21(3) Uani 0.5 1 d D U P . .
H3WA H 0.613679 0.198265 0.294626 0.308 Uiso 1 1 d DR U . . .
H3WB H 0.622069 0.236715 0.238416 0.308 Uiso 1 1 d DR 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
Ge1 O1 1.781(7) 2_755 ?
Ge1 O1 1.781(7) . ?
Ge1 O7 1.787(7) 2_755 ?
Ge1 O7 1.787(7) . ?
Mo1 O20 1.683(8) . ?
Mo1 O4 1.921(8) . ?
Mo1 O4 1.949(8) 2_755 ?
Mo1 O11 2.025(8) . ?
Mo1 O16 2.119(7) 2_755 ?
Mo1 O7 2.303(8) 2_755 ?
Mo1 Mo1 2.570(2) 2_755 ?
Mo2 O9 1.702(8) . ?
Mo2 O13 1.848(8) . ?
Mo2 O11 1.848(8) . ?
Mo2 O2 1.977(8) . ?
Mo2 O12 1.988(9) . ?
Mo2 O7 2.418(7) 2_755 ?
Mo2 Mo4 3.0908(15) . ?
Mo3 O19 1.677(8) . ?
Mo3 O6 1.946(8) . ?
Mo3 O5 1.956(8) . ?
Mo3 O15 2.024(8) . ?
Mo3 O8 2.104(8) . ?
Mo3 O1 2.312(7) 2_755 ?
Mo3 Mo6 2.5823(15) . ?
Mo4 O10 1.737(8) . ?
Mo4 O15 1.814(8) . ?
Mo4 O18 1.835(8) . ?
Mo4 O2 1.990(8) . ?
Mo4 O12 2.001(8) . ?
Mo4 O1 2.393(7) 2_755 ?
Mo5 O17 1.684(9) . ?
Mo5 O3 1.951(8) 2_755 ?
Mo5 O3 1.953(8) . ?
Mo5 O18 2.020(8) 2_755 ?
Mo5 O8 2.078(8) 2_755 ?
Mo5 O1 2.358(8) . ?
Mo5 Mo5 2.573(2) 2_755 ?
Mo6 O14 1.673(8) . ?
Mo6 O5 1.930(8) . ?
Mo6 O6 1.972(8) . ?
Mo6 O13 2.042(8) 2_755 ?
Mo6 O16 2.112(8) . ?
Mo6 O7 2.293(7) . ?
Co1 O6 2.068(8) . ?
Co1 O2 2.142(8) . ?
Co1 N6 2.144(11) . ?
Co1 N4 2.143(11) . ?
Co1 N5 2.156(10) . ?
Co1 O4 2.165(8) . ?
Co2 O3 2.083(8) 2_755 ?
Co2 O5 2.105(8) 2_755 ?
Co2 N1 2.123(11) . ?
Co2 N2 2.134(10) . ?
Co2 O12 2.146(9) . ?
Co2 N3 2.167(11) . ?
O8 H8 0.8419 . ?
C1 N1 1.4998(12) . ?
C1 C2 1.4999(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.4998(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.4999(11) . ?
C3 C4 1.5000(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N3 1.4600(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.4599(11) . ?
C5 N4 1.4599(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N5 1.4599(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.4599(11) . ?
C7 N5 1.4600(11) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N6 1.4599(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N2 H2C 0.9800 . ?
N3 H3C 0.8900 . ?
N3 H3D 0.8900 . ?
N4 H4C 0.8900 . ?
N4 H4D 0.8900 . ?
N5 H5C 0.9800 . ?
N6 H6C 0.8900 . ?
N6 H6D 0.8900 . ?
O1W H1WA 0.8727 . ?
O1W H1WB 0.8694 . ?
O2W H2WA 0.8787 . ?
O2W H2WB 0.8804 . ?
O3W H3WA 0.8557 . ?
O3W H3WB 0.8578 . ?

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 Ge1 O1 106.6(5) 2_755 . ?
O1 Ge1 O7 114.6(3) 2_755 2_755 ?
O1 Ge1 O7 107.3(3) . 2_755 ?
O1 Ge1 O7 107.3(3) 2_755 . ?
O1 Ge1 O7 114.6(3) . . ?
O7 Ge1 O7 106.6(5) 2_755 . ?
O20 Mo1 O4 105.6(4) . . ?
O20 Mo1 O4 106.0(4) . 2_755 ?
O4 Mo1 O4 94.1(3) . 2_755 ?
O20 Mo1 O11 96.2(4) . . ?
O4 Mo1 O11 86.2(3) . . ?
O4 Mo1 O11 156.8(3) 2_755 . ?
O20 Mo1 O16 92.7(4) . 2_755 ?
O4 Mo1 O16 160.7(3) . 2_755 ?
O4 Mo1 O16 86.6(3) 2_755 2_755 ?
O11 Mo1 O16 85.7(3) . 2_755 ?
O20 Mo1 O7 165.6(3) . 2_755 ?
O4 Mo1 O7 85.6(3) . 2_755 ?
O4 Mo1 O7 81.7(3) 2_755 2_755 ?
O11 Mo1 O7 75.2(3) . 2_755 ?
O16 Mo1 O7 75.3(3) 2_755 2_755 ?
O20 Mo1 Mo1 100.6(3) . 2_755 ?
O4 Mo1 Mo1 48.8(2) . 2_755 ?
O4 Mo1 Mo1 47.9(2) 2_755 2_755 ?
O11 Mo1 Mo1 134.7(2) . 2_755 ?
O16 Mo1 Mo1 134.4(2) 2_755 2_755 ?
O7 Mo1 Mo1 93.57(17) 2_755 2_755 ?
O9 Mo2 O13 102.4(4) . . ?
O9 Mo2 O11 101.3(4) . . ?
O13 Mo2 O11 96.6(4) . . ?
O9 Mo2 O2 101.2(4) . . ?
O13 Mo2 O2 154.0(3) . . ?
O11 Mo2 O2 89.2(3) . . ?
O9 Mo2 O12 102.3(4) . . ?
O13 Mo2 O12 88.3(3) . . ?
O11 Mo2 O12 154.3(3) . . ?
O2 Mo2 O12 76.3(3) . . ?
O9 Mo2 O7 175.6(4) . 2_755 ?
O13 Mo2 O7 75.2(3) . 2_755 ?
O11 Mo2 O7 75.5(3) . 2_755 ?
O2 Mo2 O7 81.8(3) . 2_755 ?
O12 Mo2 O7 81.5(3) . 2_755 ?
O9 Mo2 Mo4 95.3(3) . . ?
O13 Mo2 Mo4 127.4(3) . . ?
O11 Mo2 Mo4 127.9(3) . . ?
O2 Mo2 Mo4 39.0(2) . . ?
O12 Mo2 Mo4 39.4(2) . . ?
O7 Mo2 Mo4 89.09(17) 2_755 . ?
O19 Mo3 O6 105.8(4) . . ?
O19 Mo3 O5 104.3(4) . . ?
O6 Mo3 O5 94.5(3) . . ?
O19 Mo3 O15 99.6(4) . . ?
O6 Mo3 O15 86.0(3) . . ?
O5 Mo3 O15 154.9(3) . . ?
O19 Mo3 O8 93.6(4) . . ?
O6 Mo3 O8 159.9(3) . . ?
O5 Mo3 O8 85.4(3) . . ?
O15 Mo3 O8 85.8(3) . . ?
O19 Mo3 O1 165.9(4) . 2_755 ?
O6 Mo3 O1 86.4(3) . 2_755 ?
O5 Mo3 O1 81.2(3) . 2_755 ?
O15 Mo3 O1 73.8(3) . 2_755 ?
O8 Mo3 O1 73.7(3) . 2_755 ?
O19 Mo3 Mo6 99.6(3) . . ?
O6 Mo3 Mo6 49.2(2) . . ?
O5 Mo3 Mo6 47.9(2) . . ?
O15 Mo3 Mo6 134.6(2) . . ?
O8 Mo3 Mo6 133.2(2) . . ?
O1 Mo3 Mo6 93.70(19) 2_755 . ?
O10 Mo4 O15 104.2(4) . . ?
O10 Mo4 O18 102.7(4) . . ?
O15 Mo4 O18 97.6(4) . . ?
O10 Mo4 O2 100.4(4) . . ?
O15 Mo4 O2 88.1(3) . . ?
O18 Mo4 O2 154.1(3) . . ?
O10 Mo4 O12 99.1(4) . . ?
O15 Mo4 O12 153.7(3) . . ?
O18 Mo4 O12 89.0(3) . . ?
O2 Mo4 O12 75.7(3) . . ?
O10 Mo4 O1 178.2(3) . 2_755 ?
O15 Mo4 O1 75.4(3) . 2_755 ?
O18 Mo4 O1 75.7(3) . 2_755 ?
O2 Mo4 O1 81.3(3) . 2_755 ?
O12 Mo4 O1 81.7(3) . 2_755 ?
O10 Mo4 Mo2 92.8(3) . . ?
O15 Mo4 Mo2 126.5(3) . . ?
O18 Mo4 Mo2 127.9(2) . . ?
O2 Mo4 Mo2 38.7(2) . . ?
O12 Mo4 Mo2 39.1(2) . . ?
O1 Mo4 Mo2 88.81(18) 2_755 . ?
O17 Mo5 O3 105.0(4) . 2_755 ?
O17 Mo5 O3 104.3(4) . . ?
O3 Mo5 O3 95.0(3) 2_755 . ?
O17 Mo5 O18 98.5(4) . 2_755 ?
O3 Mo5 O18 155.5(3) 2_755 2_755 ?
O3 Mo5 O18 85.6(3) . 2_755 ?
O17 Mo5 O8 96.9(4) . 2_755 ?
O3 Mo5 O8 84.3(3) 2_755 2_755 ?
O3 Mo5 O8 158.2(3) . 2_755 ?
O18 Mo5 O8 86.3(3) 2_755 2_755 ?
O17 Mo5 O1 167.3(3) . . ?
O3 Mo5 O1 82.2(3) 2_755 . ?
O3 Mo5 O1 85.1(3) . . ?
O18 Mo5 O1 73.5(3) 2_755 . ?
O8 Mo5 O1 73.2(3) 2_755 . ?
O17 Mo5 Mo5 99.2(3) . 2_755 ?
O3 Mo5 Mo5 48.8(2) 2_755 2_755 ?
O3 Mo5 Mo5 48.7(2) . 2_755 ?
O18 Mo5 Mo5 133.8(2) 2_755 2_755 ?
O8 Mo5 Mo5 132.9(2) 2_755 2_755 ?
O1 Mo5 Mo5 93.38(17) . 2_755 ?
O14 Mo6 O5 105.0(4) . . ?
O14 Mo6 O6 105.3(4) . . ?
O5 Mo6 O6 94.5(3) . . ?
O14 Mo6 O13 96.0(4) . 2_755 ?
O5 Mo6 O13 85.8(3) . 2_755 ?
O6 Mo6 O13 157.8(3) . 2_755 ?
O14 Mo6 O16 94.3(4) . . ?
O5 Mo6 O16 159.4(3) . . ?
O6 Mo6 O16 87.2(3) . . ?
O13 Mo6 O16 85.0(3) 2_755 . ?
O14 Mo6 O7 166.8(4) . . ?
O5 Mo6 O7 84.1(3) . . ?
O6 Mo6 O7 83.0(3) . . ?
O13 Mo6 O7 74.9(3) 2_755 . ?
O16 Mo6 O7 75.7(3) . . ?
O14 Mo6 Mo3 99.8(3) . . ?
O5 Mo6 Mo3 48.8(2) . . ?
O6 Mo6 Mo3 48.3(2) . . ?
O13 Mo6 Mo3 134.4(2) 2_755 . ?
O16 Mo6 Mo3 135.4(2) . . ?
O7 Mo6 Mo3 93.39(18) . . ?
O6 Co1 O2 92.7(3) . . ?
O6 Co1 N6 95.5(4) . . ?
O2 Co1 N6 89.8(4) . . ?
O6 Co1 N4 96.7(4) . . ?
O2 Co1 N4 167.8(4) . . ?
N6 Co1 N4 97.0(5) . . ?
O6 Co1 N5 175.0(3) . . ?
O2 Co1 N5 90.5(3) . . ?
N6 Co1 N5 80.7(4) . . ?
N4 Co1 N5 80.7(4) . . ?
O6 Co1 O4 86.7(3) . . ?
O2 Co1 O4 91.0(3) . . ?
N6 Co1 O4 177.6(4) . . ?
N4 Co1 O4 81.8(4) . . ?
N5 Co1 O4 97.0(3) . . ?
O3 Co2 O5 88.5(3) 2_755 2_755 ?
O3 Co2 N1 96.2(4) 2_755 . ?
O5 Co2 N1 175.2(4) 2_755 . ?
O3 Co2 N2 175.8(4) 2_755 . ?
O5 Co2 N2 93.7(3) 2_755 . ?
N1 Co2 N2 81.6(4) . . ?
O3 Co2 O12 93.9(3) 2_755 . ?
O5 Co2 O12 90.1(3) 2_755 . ?
N1 Co2 O12 89.0(4) . . ?
N2 Co2 O12 89.6(3) . . ?
O3 Co2 N3 97.6(4) 2_755 . ?
O5 Co2 N3 82.8(4) 2_755 . ?
N1 Co2 N3 97.1(5) . . ?
N2 Co2 N3 79.1(3) . . ?
O12 Co2 N3 166.3(4) . . ?
Ge1 O1 Mo3 122.2(4) . 2_755 ?
Ge1 O1 Mo5 123.2(4) . . ?
Mo3 O1 Mo5 98.1(3) 2_755 . ?
Ge1 O1 Mo4 124.4(4) . 2_755 ?
Mo3 O1 Mo4 90.2(2) 2_755 2_755 ?
Mo5 O1 Mo4 89.8(3) . 2_755 ?
Mo2 O2 Mo4 102.4(4) . . ?
Mo2 O2 Co1 129.1(4) . . ?
Mo4 O2 Co1 128.3(4) . . ?
Mo5 O3 Mo5 82.5(3) 2_755 . ?
Mo5 O3 Co2 141.8(4) 2_755 2_755 ?
Mo5 O3 Co2 133.3(4) . 2_755 ?
Mo1 O4 Mo1 83.3(3) . 2_755 ?
Mo1 O4 Co1 133.2(4) . . ?
Mo1 O4 Co1 141.7(4) 2_755 . ?
Mo6 O5 Mo3 83.3(3) . . ?
Mo6 O5 Co2 135.6(4) . 2_755 ?
Mo3 O5 Co2 140.1(4) . 2_755 ?
Mo3 O6 Mo6 82.5(3) . . ?
Mo3 O6 Co1 132.9(4) . . ?
Mo6 O6 Co1 142.2(4) . . ?
Ge1 O7 Mo6 123.1(4) . . ?
Ge1 O7 Mo1 122.9(4) . 2_755 ?
Mo6 O7 Mo1 98.3(3) . 2_755 ?
Ge1 O7 Mo2 123.0(4) . 2_755 ?
Mo6 O7 Mo2 90.8(2) . 2_755 ?
Mo1 O7 Mo2 90.1(2) 2_755 2_755 ?
Mo5 O8 Mo3 115.0(4) 2_755 . ?
Mo5 O8 H8 101.4 2_755 . ?
Mo3 O8 H8 119.2 . . ?
Mo2 O11 Mo1 119.2(4) . . ?
Mo2 O12 Mo4 101.6(4) . . ?
Mo2 O12 Co2 130.6(4) . . ?
Mo4 O12 Co2 127.3(4) . . ?
Mo2 O13 Mo6 119.1(4) . 2_755 ?
Mo4 O15 Mo3 120.5(4) . . ?
Mo6 O16 Mo1 110.5(3) . 2_755 ?
Mo4 O18 Mo5 120.9(4) . 2_755 ?
N1 C1 C2 110.5(10) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 109.6(10) . . ?
N2 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 C4 107.9(9) . . ?
N2 C3 H3A 110.1 . . ?
C4 C3 H3A 110.1 . . ?
N2 C3 H3B 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
N3 C4 C3 112.8(10) . . ?
N3 C4 H4A 109.0 . . ?
C3 C4 H4A 109.0 . . ?
N3 C4 H4B 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 N4 116.7(13) . . ?
C6 C5 H5A 108.1 . . ?
N4 C5 H5A 108.1 . . ?
C6 C5 H5B 108.1 . . ?
N4 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
C5 C6 N5 113.5(13) . . ?
C5 C6 H6A 108.9 . . ?
N5 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
N5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C8 C7 N5 117.3(13) . . ?
C8 C7 H7A 108.0 . . ?
N5 C7 H7A 108.0 . . ?
C8 C7 H7B 108.0 . . ?
N5 C7 H7B 108.0 . . ?
H7A C7 H7B 107.2 . . ?
C7 C8 N6 113.3(13) . . ?
C7 C8 H8A 108.9 . . ?
N6 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
N6 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C1 N1 Co2 110.9(8) . . ?
C1 N1 H1C 109.5 . . ?
Co2 N1 H1C 109.5 . . ?
C1 N1 H1D 109.5 . . ?
Co2 N1 H1D 109.5 . . ?
H1C N1 H1D 108.0 . . ?
C2 N2 C3 114.9(10) . . ?
C2 N2 Co2 106.4(7) . . ?
C3 N2 Co2 114.3(7) . . ?
C2 N2 H2C 106.9 . . ?
C3 N2 H2C 106.9 . . ?
Co2 N2 H2C 106.9 . . ?
C4 N3 Co2 106.8(8) . . ?
C4 N3 H3C 110.4 . . ?
Co2 N3 H3C 110.4 . . ?
C4 N3 H3D 110.4 . . ?
Co2 N3 H3D 110.4 . . ?
H3C N3 H3D 108.6 . . ?
C5 N4 Co1 108.4(9) . . ?
C5 N4 H4C 110.0 . . ?
Co1 N4 H4C 110.0 . . ?
C5 N4 H4D 110.0 . . ?
Co1 N4 H4D 110.0 . . ?
H4C N4 H4D 108.4 . . ?
C6 N5 C7 111.7(13) . . ?
C6 N5 Co1 112.2(8) . . ?
C7 N5 Co1 107.8(8) . . ?
C6 N5 H5C 108.3 . . ?
C7 N5 H5C 108.3 . . ?
Co1 N5 H5C 108.3 . . ?
C8 N6 Co1 112.8(9) . . ?
C8 N6 H6C 109.0 . . ?
Co1 N6 H6C 109.0 . . ?
C8 N6 H6D 109.0 . . ?
Co1 N6 H6D 109.0 . . ?
H6C N6 H6D 107.8 . . ?
H1WA O1W H1WB 97.8 . . ?
H2WA O2W H2WB 94.5 . . ?
H3WA O3W H3WB 102.9 . . ?

_refine_diff_density_max         1.563
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.273



####################################################################### 
# 
# 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_a01
_database_code_depnum_ccdc_archive 'CCDC 2263238'
loop_
_audit_author_name
_audit_author_address
'Yan Xu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2023-05-16 deposited with the CCDC.	2024-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H64 Ge Mo12 N12 Ni4 O44'
_chemical_formula_weight         2587.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   12.829(3)
_cell_length_b                   18.764(5)
_cell_length_c                   13.571(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.715(3)
_cell_angle_gamma                90
_cell_volume                     3111.9(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    24264
_cell_measurement_theta_min      2.642
_cell_measurement_theta_max      27.313

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.761
_exptl_crystal_F_000             2488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    4.084
_shelx_estimated_absorpt_T_min   0.579
_shelx_estimated_absorpt_T_max   0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_T_max  0.640
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22394
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.575
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.024
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5694
_reflns_number_gt                4915
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0787P)²+1.7218P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5694
_refine_ls_number_parameters     437
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1229
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.06627(7) 0.750000 -1.69501(6) 0.0132(2) Uani 1 2 d S T P . .
Mo1 Mo 0.18614(6) 0.750000 -1.90192(5) 0.01903(19) Uani 1 2 d S T P . .
Mo2 Mo 0.33589(6) 0.750000 -1.72593(5) 0.01836(19) Uani 1 2 d S T P . .
Mo3 Mo -0.05604(5) 0.66108(3) -1.94224(5) 0.03052(18) Uani 1 1 d . . . . .
Mo4 Mo 0.10536(5) 0.58621(3) -1.54519(4) 0.02254(16) Uani 1 1 d . . . . .
Mo5 Mo 0.30212(5) 0.66088(3) -1.51902(4) 0.02512(17) Uani 1 1 d . . . . .
Mo6 Mo -0.08839(4) 0.58429(3) -1.77385(4) 0.02195(16) Uani 1 1 d . . . . .
Mo7 Mo -0.12959(4) 0.68145(3) -1.57589(4) 0.01975(16) Uani 1 1 d . . . . .
Ni1 Ni -0.26382(9) 0.750000 -1.84240(8) 0.0208(3) Uani 1 2 d S T P . .
Ni2 Ni 0.12539(9) 0.750000 -1.38307(8) 0.0236(3) Uani 1 2 d S T P . .
Ni3 Ni 0.19805(7) 0.56948(4) -1.77909(6) 0.0247(2) Uani 1 1 d . . . . .
O1 O -0.0292(5) 0.750000 -1.4889(4) 0.0206(13) Uani 1 2 d S T P . .
O2 O -0.1956(5) 0.750000 -1.6848(4) 0.0224(13) Uani 1 2 d S T P . .
O3 O 0.0051(3) 0.6737(2) -1.6581(3) 0.0174(9) Uani 1 1 d . . . . .
O4 O 0.2430(4) 0.6737(2) -1.8029(3) 0.0216(9) Uani 1 1 d . . . . .
O5 O -0.1515(3) 0.6688(2) -1.8561(3) 0.0216(9) Uani 1 1 d . . . . .
O6 O 0.2097(5) 0.750000 -1.6353(4) 0.0170(12) Uani 1 2 d S T P . .
O7 O -0.0210(3) 0.6056(2) -1.4969(3) 0.0229(9) Uani 1 1 d . . . . .
O8 O 0.2067(3) 0.5985(2) -1.6254(3) 0.0223(9) Uani 1 1 d . . . . .
O9 O 0.1757(4) 0.6698(2) -1.4678(3) 0.0234(10) Uani 1 1 d . . . . .
O10 O 0.3557(5) 0.750000 -1.4495(4) 0.0219(13) Uani 1 2 d DS T P . .
O11 O -0.1171(5) 0.750000 -2.0068(4) 0.0220(13) Uani 1 2 d S T P . .
O12 O 0.0124(3) 0.5338(2) -1.6619(3) 0.0220(9) Uani 1 1 d . . . . .
O13 O 0.0310(4) 0.5980(2) -1.8345(3) 0.0291(11) Uani 1 1 d . . . . .
O14 O 0.3926(3) 0.6753(2) -1.6113(3) 0.0222(9) Uani 1 1 d D . . . .
O15 O -0.1821(4) 0.6035(3) -1.6873(3) 0.0303(11) Uani 1 1 d . . . . .
O16 O 0.0435(4) 0.750000 -1.8305(4) 0.0208(13) Uani 1 2 d S T P . .
O17 O 0.4480(5) 0.750000 -1.7673(5) 0.0294(15) Uani 1 2 d S T P . .
O18 O 0.0742(4) 0.6761(2) -1.9870(3) 0.0234(10) Uani 1 1 d . . . . .
O19 O 0.2664(5) 0.750000 -1.9798(5) 0.0290(15) Uani 1 2 d S T P . .
O20 O -0.2249(4) 0.6666(3) -1.5163(4) 0.0342(12) Uani 1 1 d . . . . .
O21 O 0.1595(4) 0.5179(2) -1.4655(4) 0.0300(11) Uani 1 1 d . . . . .
O22 O -0.1233(4) 0.6046(3) -2.0376(3) 0.0342(11) Uani 1 1 d . . . . .
O23 O 0.3821(4) 0.6032(2) -1.4345(3) 0.0325(11) Uani 1 1 d . . . . .
O24 O -0.1609(4) 0.5165(2) -1.8444(3) 0.0327(11) Uani 1 1 d . . . . .
N1 N 0.2770(8) 0.750000 -1.2703(7) 0.049(2) Uani 1 2 d S TU P . .
H1C H 0.334292 0.750001 -1.304308 0.059 Uiso 1 2 calc R U P . .
N2 N 0.0782(6) 0.6718(4) -1.2942(4) 0.0472(17) Uani 1 1 d D U . . .
H2C H 0.046209 0.629449 -1.334431 0.057 Uiso 1 1 calc R U . . .
N3 N -0.3743(5) 0.6683(3) -1.8411(4) 0.0328(14) Uani 1 1 d . . . . .
H3C H -0.343644 0.632276 -1.799731 0.039 Uiso 1 1 d R U . . .
H3D H -0.433214 0.683796 -1.826071 0.039 Uiso 1 1 d DR U . . .
N5 N 0.1642(5) 0.4646(3) -1.7467(5) 0.0370(15) Uani 1 1 d . . . . .
H5C H 0.124450 0.464804 -1.703186 0.044 Uiso 1 1 calc R U . . .
H5D H 0.125230 0.443295 -1.804847 0.044 Uiso 1 1 calc R U . . .
N6 N 0.3584(5) 0.5331(3) -1.7332(5) 0.0371(14) Uani 1 1 d . . . . .
H6C H 0.406625 0.571035 -1.695211 0.045 Uiso 1 1 calc R U . . .
N7 N 0.2076(5) 0.5480(3) -1.9271(5) 0.0366(14) Uani 1 1 d . . . . .
H7C H 0.178831 0.505528 -1.948744 0.044 Uiso 1 1 calc R U . . .
H7D H 0.171570 0.580971 -1.971732 0.044 Uiso 1 1 calc R U . . .
C1 C 0.2775(10) 0.6749(7) -1.2159(8) 0.051(3) Uani 0.6667 1 d . U P . .
H1A H 0.299013 0.638659 -1.256787 0.061 Uiso 0.6667 1 calc R U P . .
H1B H 0.332609 0.676014 -1.148591 0.061 Uiso 0.6667 1 calc R U P . .
C2 C 0.1775(12) 0.6548(7) -1.2024(9) 0.056(3) Uani 0.6667 1 d . U P . .
H2A H 0.169648 0.678811 -1.141745 0.068 Uiso 0.6667 1 calc R U P . .
H2B H 0.178978 0.603936 -1.189311 0.068 Uiso 0.6667 1 calc R U P . .
C3 C 0.0014(13) 0.7076(8) -1.2436(12) 0.082(4) Uani 0.6667 1 d D U P . .
H3A H 0.020257 0.691456 -1.172470 0.098 Uiso 0.6667 1 calc R U P . .
H3B H -0.072418 0.691454 -1.278510 0.098 Uiso 0.6667 1 calc R U P . .
C6 C 0.2667(8) 0.4241(5) -1.7002(8) 0.067(3) Uani 1 1 d . . . . .
H6A H 0.279605 0.392572 -1.752002 0.080 Uiso 1 1 d R U . . .
H6B H 0.259044 0.394942 -1.643751 0.080 Uiso 1 1 d R U . . .
C7 C 0.3611(8) 0.4722(5) -1.6621(8) 0.067(3) Uani 1 1 d . . . . .
H7A H 0.428356 0.445603 -1.652254 0.080 Uiso 1 1 d R U . . .
H7B H 0.361436 0.490873 -1.595353 0.080 Uiso 1 1 d R U . . .
C8 C 0.3897(8) 0.5142(7) -1.8238(8) 0.082(4) Uani 1 1 d . . . . .
H8A H 0.383928 0.462991 -1.833336 0.099 Uiso 1 1 calc R U . . .
H8B H 0.465592 0.527379 -1.812364 0.099 Uiso 1 1 calc R U . . .
C9 C 0.3219(7) 0.5492(6) -1.9184(7) 0.062(3) Uani 1 1 d . . . . .
H9A H 0.345460 0.598272 -1.918842 0.074 Uiso 1 1 calc R U . . .
H9B H 0.332732 0.525462 -1.978005 0.074 Uiso 1 1 calc R U . . .
O1W O 0.5868(6) 0.750000 -1.4929(7) 0.093(4) Uani 1 2 d DS T P . .
H1WA H 0.516140 0.750000 -1.499940 0.140 Uiso 1 2 d DR U P . .
H1WB H 0.562990 0.750000 -1.562562 0.140 Uiso 1 2 d DR U P . .
O2W O 0.6064(10) 0.5433(6) -1.6387(10) 0.191(5) Uani 1 1 d D U . . .
H2WA H 0.637304 0.503740 -1.651523 0.287 Uiso 1 1 d DR U . . .
H2WB H 0.570034 0.521969 -1.601654 0.287 Uiso 1 1 d DR U . . .
O3W O 0.5569(12) 0.750000 -1.2748(8) 0.196(8) Uani 1 2 d DS TU P . .
H3WA H 0.544479 0.750000 -1.339265 0.294 Uiso 1 2 d DR U P . .
H3WB H 0.487007 0.757600 -1.280687 0.294 Uiso 0.5 1 d DR U P . .
N4 N -0.3455(7) 0.750000 -1.9994(6) 0.0324(19) Uani 1 2 d S T P . .
H4C H -0.288604 0.750001 -2.033985 0.039 Uiso 1 2 calc R U P . .
C4 C -0.4037(9) 0.6844(4) -2.0277(6) 0.083(4) Uani 1 1 d D . . . .
H4A H -0.470314 0.694474 -2.083094 0.100 Uiso 1 1 calc DR U . . .
H4B H -0.359547 0.653232 -2.055934 0.100 Uiso 1 1 calc R U . . .
C5 C -0.4331(10) 0.6458(6) -1.9500(6) 0.092(4) Uani 1 1 d D . . . .
H5A H -0.418659 0.595579 -1.957149 0.110 Uiso 1 1 calc R U . . .
H5B H -0.511133 0.651049 -1.961801 0.110 Uiso 1 1 calc DR 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
Ge1 O6 1.770(6) . ?
Ge1 O16 1.772(5) . ?
Ge1 O3 1.776(4) . ?
Ge1 O3 1.776(4) 4_575 ?
Mo1 O19 1.685(6) . ?
Mo1 O4 1.946(4) . ?
Mo1 O4 1.946(4) 4_575 ?
Mo1 O18 2.076(4) . ?
Mo1 O18 2.076(4) 4_575 ?
Mo1 O16 2.317(6) . ?
Mo1 Mo2 2.5695(11) . ?
Mo2 O17 1.696(6) . ?
Mo2 O4 1.950(4) . ?
Mo2 O4 1.950(4) 4_575 ?
Mo2 O14 2.055(4) 4_575 ?
Mo2 O14 2.055(4) . ?
Mo2 O6 2.312(6) . ?
Mo3 O22 1.692(4) . ?
Mo3 O11 1.935(3) . ?
Mo3 O5 1.939(4) . ?
Mo3 O13 1.948(5) . ?
Mo3 O18 1.965(4) . ?
Mo3 O16 2.353(4) . ?
Mo3 Mo6 2.8368(10) . ?
Mo4 O21 1.685(4) . ?
Mo4 O12 1.936(4) . ?
Mo4 O8 1.946(4) . ?
Mo4 O9 1.950(4) . ?
Mo4 O7 1.958(4) . ?
Mo4 O3 2.345(4) . ?
Mo4 Mo5 2.8134(10) . ?
Mo5 O23 1.680(4) . ?
Mo5 O10 1.941(3) . ?
Mo5 O9 1.957(5) . ?
Mo5 O14 1.969(4) . ?
Mo5 O8 1.970(4) . ?
Mo5 O6 2.357(4) . ?
Mo6 O24 1.691(4) . ?
Mo6 O12 1.919(4) . ?
Mo6 O15 1.952(5) . ?
Mo6 O13 1.964(5) . ?
Mo6 O5 1.966(4) . ?
Mo6 O3 2.362(4) . ?
Mo7 O20 1.682(5) . ?
Mo7 O1 1.944(4) . ?
Mo7 O2 1.948(4) . ?
Mo7 O7 2.052(4) . ?
Mo7 O15 2.064(5) . ?
Mo7 O3 2.329(4) . ?
Mo7 Mo7 2.5723(12) 4_575 ?
Ni1 O2 2.050(6) . ?
Ni1 N4 2.069(7) . ?
Ni1 N3 2.091(6) 4_575 ?
Ni1 N3 2.091(6) . ?
Ni1 O5 2.144(4) . ?
Ni1 O5 2.144(4) 4_575 ?
Ni2 O1 2.065(6) . ?
Ni2 N1 2.077(9) . ?
Ni2 N2 2.102(6) 4_575 ?
Ni2 N2 2.102(6) . ?
Ni2 O9 2.110(5) . ?
Ni2 O9 2.110(5) 4_575 ?
Ni3 N6 2.074(6) . ?
Ni3 N7 2.088(6) . ?
Ni3 N5 2.091(6) . ?
Ni3 O4 2.092(4) . ?
Ni3 O13 2.113(5) . ?
Ni3 O8 2.125(4) . ?
N1 C1 1.590(13) . ?
N1 C1 1.590(13) 4_575 ?
N1 H1C 0.9800 . ?
N2 C3 1.518(9) . ?
N2 C2 1.520(14) . ?
N2 H2C 0.9800 . ?
N3 C5 1.501(9) . ?
N3 H3C 0.8901 . ?
N3 H3D 0.8899 . ?
N5 C6 1.484(11) . ?
N5 H5C 0.8900 . ?
N5 H5D 0.8900 . ?
N6 C8 1.450(11) . ?
N6 C7 1.489(11) . ?
N6 H6C 0.9800 . ?
N7 C9 1.435(10) . ?
N7 H7C 0.8900 . ?
N7 H7D 0.8900 . ?
C1 C2 1.402(18) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C3 1.59(3) 4_575 ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C6 C7 1.473(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9701 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.468(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
O1W H1WA 0.8821 . ?
O1W H1WB 0.9003 . ?
O2W H2WA 0.8840 . ?
O2W H2WB 0.8797 . ?
O3W H3WA 0.8397 . ?
O3W H3WB 0.8873 . ?
O3W H3WB 0.8873 4_575 ?
N4 C4 1.431(8) . ?
N4 C4 1.431(8) 4_575 ?
N4 H4C 0.9800 . ?
C4 C5 1.422(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Ge1 O16 107.2(3) . . ?
O6 Ge1 O3 110.97(16) . . ?
O16 Ge1 O3 110.20(16) . . ?
O6 Ge1 O3 110.97(16) . 4_575 ?
O16 Ge1 O3 110.20(16) . 4_575 ?
O3 Ge1 O3 107.4(3) . 4_575 ?
O19 Mo1 O4 105.11(19) . . ?
O19 Mo1 O4 105.1(2) . 4_575 ?
O4 Mo1 O4 94.7(2) . 4_575 ?
O19 Mo1 O18 95.9(2) . . ?
O4 Mo1 O18 86.76(17) . . ?
O4 Mo1 O18 157.76(18) 4_575 . ?
O19 Mo1 O18 95.9(2) . 4_575 ?
O4 Mo1 O18 157.76(18) . 4_575 ?
O4 Mo1 O18 86.76(17) 4_575 4_575 ?
O18 Mo1 O18 83.8(2) . 4_575 ?
O19 Mo1 O16 166.8(3) . . ?
O4 Mo1 O16 83.62(16) . . ?
O4 Mo1 O16 83.62(16) 4_575 . ?
O18 Mo1 O16 74.47(15) . . ?
O18 Mo1 O16 74.47(15) 4_575 . ?
O19 Mo1 Mo2 99.0(2) . . ?
O4 Mo1 Mo2 48.80(12) . . ?
O4 Mo1 Mo2 48.81(12) 4_575 . ?
O18 Mo1 Mo2 135.42(12) . . ?
O18 Mo1 Mo2 135.41(12) 4_575 . ?
O16 Mo1 Mo2 94.21(13) . . ?
O17 Mo2 O4 105.31(19) . . ?
O17 Mo2 O4 105.31(19) . 4_575 ?
O4 Mo2 O4 94.4(2) . 4_575 ?
O17 Mo2 O14 96.3(2) . 4_575 ?
O4 Mo2 O14 157.51(18) . 4_575 ?
O4 Mo2 O14 85.57(17) 4_575 4_575 ?
O17 Mo2 O14 96.3(2) . . ?
O4 Mo2 O14 85.57(17) . . ?
O4 Mo2 O14 157.51(18) 4_575 . ?
O14 Mo2 O14 86.0(2) 4_575 . ?
O17 Mo2 O6 168.0(3) . . ?
O4 Mo2 O6 82.66(16) . . ?
O4 Mo2 O6 82.66(16) 4_575 . ?
O14 Mo2 O6 75.02(15) 4_575 . ?
O14 Mo2 O6 75.02(15) . . ?
O17 Mo2 Mo1 99.3(2) . . ?
O4 Mo2 Mo1 48.68(12) . . ?
O4 Mo2 Mo1 48.68(12) 4_575 . ?
O14 Mo2 Mo1 134.08(11) 4_575 . ?
O14 Mo2 Mo1 134.08(11) . . ?
O6 Mo2 Mo1 92.74(14) . . ?
O22 Mo3 O11 98.7(2) . . ?
O22 Mo3 O5 103.8(2) . . ?
O11 Mo3 O5 88.0(2) . . ?
O22 Mo3 O13 103.6(2) . . ?
O11 Mo3 O13 157.56(19) . . ?
O5 Mo3 O13 85.17(19) . . ?
O22 Mo3 O18 97.9(2) . . ?
O11 Mo3 O18 90.1(2) . . ?
O5 Mo3 O18 158.24(17) . . ?
O13 Mo3 O18 88.41(19) . . ?
O22 Mo3 O16 171.0(2) . . ?
O11 Mo3 O16 75.28(17) . . ?
O5 Mo3 O16 82.94(19) . . ?
O13 Mo3 O16 82.66(16) . . ?
O18 Mo3 O16 75.62(19) . . ?
O22 Mo3 Mo6 97.61(17) . . ?
O11 Mo3 Mo6 131.61(18) . . ?
O5 Mo3 Mo6 43.79(13) . . ?
O13 Mo3 Mo6 43.73(14) . . ?
O18 Mo3 Mo6 131.98(12) . . ?
O16 Mo3 Mo6 91.41(12) . . ?
O21 Mo4 O12 99.8(2) . . ?
O21 Mo4 O8 103.5(2) . . ?
O12 Mo4 O8 87.26(18) . . ?
O21 Mo4 O9 103.5(2) . . ?
O12 Mo4 O9 156.67(17) . . ?
O8 Mo4 O9 85.89(19) . . ?
O21 Mo4 O7 98.5(2) . . ?
O12 Mo4 O7 90.10(17) . . ?
O8 Mo4 O7 157.94(17) . . ?
O9 Mo4 O7 87.96(18) . . ?
O21 Mo4 O3 171.62(19) . . ?
O12 Mo4 O3 75.06(16) . . ?
O8 Mo4 O3 83.03(16) . . ?
O9 Mo4 O3 81.98(16) . . ?
O7 Mo4 O3 75.14(15) . . ?
O21 Mo4 Mo5 96.82(16) . . ?
O12 Mo4 Mo5 131.43(12) . . ?
O8 Mo4 Mo5 44.40(13) . . ?
O9 Mo4 Mo5 44.05(13) . . ?
O7 Mo4 Mo5 131.87(13) . . ?
O3 Mo4 Mo5 91.52(10) . . ?
O23 Mo5 O10 99.8(2) . . ?
O23 Mo5 O9 102.3(2) . . ?
O10 Mo5 O9 87.8(2) . . ?
O23 Mo5 O14 99.6(2) . . ?
O10 Mo5 O14 90.1(2) . . ?
O9 Mo5 O14 158.04(17) . . ?
O23 Mo5 O8 103.4(2) . . ?
O10 Mo5 O8 156.66(18) . . ?
O9 Mo5 O8 85.06(18) . . ?
O14 Mo5 O8 88.31(17) . . ?
O23 Mo5 O6 172.9(2) . . ?
O10 Mo5 O6 75.28(16) . . ?
O9 Mo5 O6 82.79(19) . . ?
O14 Mo5 O6 75.55(18) . . ?
O8 Mo5 O6 81.77(15) . . ?
O23 Mo5 Mo4 95.94(17) . . ?
O10 Mo5 Mo4 131.45(18) . . ?
O9 Mo5 Mo4 43.84(12) . . ?
O14 Mo5 Mo4 131.93(12) . . ?
O8 Mo5 Mo4 43.74(12) . . ?
O6 Mo5 Mo4 91.11(12) . . ?
O24 Mo6 O12 101.5(2) . . ?
O24 Mo6 O15 98.4(2) . . ?
O12 Mo6 O15 90.30(19) . . ?
O24 Mo6 O13 103.1(2) . . ?
O12 Mo6 O13 88.43(19) . . ?
O15 Mo6 O13 158.30(19) . . ?
O24 Mo6 O5 103.0(2) . . ?
O12 Mo6 O5 155.44(18) . . ?
O15 Mo6 O5 88.3(2) . . ?
O13 Mo6 O5 84.00(19) . . ?
O24 Mo6 O3 172.79(18) . . ?
O12 Mo6 O3 74.97(16) . . ?
O15 Mo6 O3 75.48(16) . . ?
O13 Mo6 O3 83.27(17) . . ?
O5 Mo6 O3 80.95(16) . . ?
O24 Mo6 Mo3 96.65(16) . . ?
O12 Mo6 Mo3 131.29(13) . . ?
O15 Mo6 Mo3 131.16(15) . . ?
O13 Mo6 Mo3 43.28(14) . . ?
O5 Mo6 Mo3 43.02(13) . . ?
O3 Mo6 Mo3 90.33(10) . . ?
O20 Mo7 O1 105.2(2) . . ?
O20 Mo7 O2 105.2(2) . . ?
O1 Mo7 O2 94.51(17) . . ?
O20 Mo7 O7 96.4(2) . . ?
O1 Mo7 O7 85.57(16) . . ?
O2 Mo7 O7 157.5(2) . . ?
O20 Mo7 O15 96.4(2) . . ?
O1 Mo7 O15 157.1(2) . . ?
O2 Mo7 O15 86.68(18) . . ?
O7 Mo7 O15 84.81(18) . . ?
O20 Mo7 O3 166.9(2) . . ?
O1 Mo7 O3 83.2(2) . . ?
O2 Mo7 O3 83.8(2) . . ?
O7 Mo7 O3 73.87(15) . . ?
O15 Mo7 O3 74.27(16) . . ?
O20 Mo7 Mo7 99.55(18) . 4_575 ?
O1 Mo7 Mo7 48.59(11) . 4_575 ?
O2 Mo7 Mo7 48.68(11) . 4_575 ?
O7 Mo7 Mo7 133.94(12) . 4_575 ?
O15 Mo7 Mo7 135.11(14) . 4_575 ?
O3 Mo7 Mo7 93.57(10) . 4_575 ?
O2 Ni1 N4 175.1(3) . . ?
O2 Ni1 N3 93.81(19) . 4_575 ?
N4 Ni1 N3 82.9(2) . 4_575 ?
O2 Ni1 N3 93.81(19) . . ?
N4 Ni1 N3 82.9(2) . . ?
N3 Ni1 N3 94.3(3) 4_575 . ?
O2 Ni1 O5 90.34(16) . . ?
N4 Ni1 O5 93.1(2) . . ?
N3 Ni1 O5 175.4(2) 4_575 . ?
N3 Ni1 O5 87.4(2) . . ?
O2 Ni1 O5 90.34(17) . 4_575 ?
N4 Ni1 O5 93.1(2) . 4_575 ?
N3 Ni1 O5 87.4(2) 4_575 4_575 ?
N3 Ni1 O5 175.4(2) . 4_575 ?
O5 Ni1 O5 90.6(2) . 4_575 ?
O1 Ni2 N1 176.9(3) . . ?
O1 Ni2 N2 90.9(2) . 4_575 ?
N1 Ni2 N2 86.9(3) . 4_575 ?
O1 Ni2 N2 90.9(2) . . ?
N1 Ni2 N2 86.9(3) . . ?
N2 Ni2 N2 88.6(4) 4_575 . ?
O1 Ni2 O9 90.52(16) . . ?
N1 Ni2 O9 91.6(2) . . ?
N2 Ni2 O9 178.1(2) 4_575 . ?
N2 Ni2 O9 90.2(2) . . ?
O1 Ni2 O9 90.52(16) . 4_575 ?
N1 Ni2 O9 91.6(2) . 4_575 ?
N2 Ni2 O9 90.2(2) 4_575 4_575 ?
N2 Ni2 O9 178.1(2) . 4_575 ?
O9 Ni2 O9 91.0(2) . 4_575 ?
N6 Ni3 N7 83.3(2) . . ?
N6 Ni3 N5 83.0(3) . . ?
N7 Ni3 N5 95.6(2) . . ?
N6 Ni3 O4 93.4(2) . . ?
N7 Ni3 O4 86.1(2) . . ?
N5 Ni3 O4 175.8(2) . . ?
N6 Ni3 O13 174.7(2) . . ?
N7 Ni3 O13 93.2(2) . . ?
N5 Ni3 O13 93.4(2) . . ?
O4 Ni3 O13 90.33(17) . . ?
N6 Ni3 O8 92.2(2) . . ?
N7 Ni3 O8 172.9(2) . . ?
N5 Ni3 O8 89.2(2) . . ?
O4 Ni3 O8 88.74(16) . . ?
O13 Ni3 O8 91.64(17) . . ?
Mo7 O1 Mo7 82.8(2) 4_575 . ?
Mo7 O1 Ni2 137.81(13) 4_575 . ?
Mo7 O1 Ni2 137.81(13) . . ?
Mo7 O2 Mo7 82.6(2) . 4_575 ?
Mo7 O2 Ni1 137.79(13) . . ?
Mo7 O2 Ni1 137.80(13) 4_575 . ?
Ge1 O3 Mo7 122.8(2) . . ?
Ge1 O3 Mo4 123.2(2) . . ?
Mo7 O3 Mo4 94.02(14) . . ?
Ge1 O3 Mo6 124.30(19) . . ?
Mo7 O3 Mo6 93.57(14) . . ?
Mo4 O3 Mo6 90.20(14) . . ?
Mo1 O4 Mo2 82.51(16) . . ?
Mo1 O4 Ni3 137.0(2) . . ?
Mo2 O4 Ni3 139.1(2) . . ?
Mo3 O5 Mo6 93.18(18) . . ?
Mo3 O5 Ni1 132.1(2) . . ?
Mo6 O5 Ni1 134.1(2) . . ?
Ge1 O6 Mo2 123.7(3) . . ?
Ge1 O6 Mo5 123.20(18) . . ?
Mo2 O6 Mo5 93.73(17) . . ?
Ge1 O6 Mo5 123.20(18) . 4_575 ?
Mo2 O6 Mo5 93.73(17) . 4_575 ?
Mo5 O6 Mo5 90.40(19) . 4_575 ?
Mo4 O7 Mo7 117.0(2) . . ?
Mo4 O8 Mo5 91.85(18) . . ?
Mo4 O8 Ni3 132.4(2) . . ?
Mo5 O8 Ni3 135.0(2) . . ?
Mo4 O9 Mo5 92.11(19) . . ?
Mo4 O9 Ni2 134.4(2) . . ?
Mo5 O9 Ni2 132.7(2) . . ?
Mo5 O10 Mo5 119.0(3) . 4_575 ?
Mo3 O11 Mo3 119.1(3) . 4_575 ?
Mo6 O12 Mo4 119.7(2) . . ?
Mo3 O13 Mo6 93.0(2) . . ?
Mo3 O13 Ni3 135.1(2) . . ?
Mo6 O13 Ni3 130.8(2) . . ?
Mo5 O14 Mo2 115.7(2) . . ?
Mo6 O15 Mo7 116.7(2) . . ?
Ge1 O16 Mo1 122.2(3) . . ?
Ge1 O16 Mo3 123.69(18) . . ?
Mo1 O16 Mo3 94.19(17) . . ?
Ge1 O16 Mo3 123.69(18) . 4_575 ?
Mo1 O16 Mo3 94.20(17) . 4_575 ?
Mo3 O16 Mo3 90.32(18) . 4_575 ?
Mo3 O18 Mo1 115.7(2) . . ?
C1 N1 C1 124.8(11) . 4_575 ?
C1 N1 Ni2 102.3(6) . . ?
C1 N1 Ni2 102.3(6) 4_575 . ?
C1 N1 H1C 108.7 . . ?
C1 N1 H1C 108.7 4_575 . ?
Ni2 N1 H1C 108.7 . . ?
C3 N2 C2 102.7(10) . . ?
C3 N2 Ni2 106.8(7) . . ?
C2 N2 Ni2 107.5(6) . . ?
C3 N2 H2C 113.0 . . ?
C2 N2 H2C 113.0 . . ?
Ni2 N2 H2C 113.0 . . ?
C5 N3 Ni1 109.7(5) . . ?
C5 N3 H3C 113.6 . . ?
Ni1 N3 H3C 113.1 . . ?
C5 N3 H3D 96.3 . . ?
Ni1 N3 H3D 112.8 . . ?
H3C N3 H3D 110.3 . . ?
C6 N5 Ni3 111.0(5) . . ?
C6 N5 H5C 109.4 . . ?
Ni3 N5 H5C 109.4 . . ?
C6 N5 H5D 109.4 . . ?
Ni3 N5 H5D 109.4 . . ?
H5C N5 H5D 108.0 . . ?
C8 N6 C7 113.8(8) . . ?
C8 N6 Ni3 109.3(5) . . ?
C7 N6 Ni3 105.8(5) . . ?
C8 N6 H6C 109.2 . . ?
C7 N6 H6C 109.2 . . ?
Ni3 N6 H6C 109.2 . . ?
C9 N7 Ni3 106.0(5) . . ?
C9 N7 H7C 110.5 . . ?
Ni3 N7 H7C 110.5 . . ?
C9 N7 H7D 110.5 . . ?
Ni3 N7 H7D 110.5 . . ?
H7C N7 H7D 108.7 . . ?
C2 C1 N1 115.1(11) . . ?
C2 C1 H1A 108.5 . . ?
N1 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
N1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 N2 114.1(9) . . ?
C1 C2 H2A 108.7 . . ?
N2 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
N2 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N2 C3 C3 116.3(7) . 4_575 ?
N2 C3 H3A 108.2 . . ?
C3 C3 H3A 108.2 4_575 . ?
N2 C3 H3B 108.2 . . ?
C3 C3 H3B 108.2 4_575 . ?
H3A C3 H3B 107.4 . . ?
C7 C6 N5 111.3(7) . . ?
C7 C6 H6A 108.9 . . ?
N5 C6 H6A 109.2 . . ?
C7 C6 H6B 109.8 . . ?
N5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C6 C7 N6 112.9(7) . . ?
C6 C7 H7A 109.5 . . ?
N6 C7 H7A 109.2 . . ?
C6 C7 H7B 108.6 . . ?
N6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.8 . . ?
N6 C8 C9 112.9(8) . . ?
N6 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N6 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N7 C9 C8 112.6(8) . . ?
N7 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
N7 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
H1WA O1W H1WB 83.0 . . ?
H2WA O2W H2WB 94.4 . . ?
H3WA O3W H3WB 92.3 . . ?
H3WA O3W H3WB 92.3 . 4_575 ?
H3WB O3W H3WB 18.5 . 4_575 ?
C4 N4 C4 118.8(10) . 4_575 ?
C4 N4 Ni1 109.6(5) . . ?
C4 N4 Ni1 109.6(5) 4_575 . ?
C4 N4 H4C 106.0 . . ?
C4 N4 H4C 106.0 4_575 . ?
Ni1 N4 H4C 106.0 . . ?
C5 C4 N4 118.3(7) . . ?
C5 C4 H4A 107.7 . . ?
N4 C4 H4A 107.7 . . ?
C5 C4 H4B 107.7 . . ?
N4 C4 H4B 107.7 . . ?
H4A C4 H4B 107.1 . . ?
C4 C5 N3 114.8(7) . . ?
C4 C5 H5A 108.6 . . ?
N3 C5 H5A 108.6 . . ?
C4 C5 H5B 108.6 . . ?
N3 C5 H5B 108.6 . . ?
H5A C5 H5B 107.5 . . ?

_refine_diff_density_max         2.229
_refine_diff_density_min         -1.746
_refine_diff_density_rms         0.266



