# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2082222'
loop_
_audit_author_name
_audit_author_address
'Jianxin Ma'
;Bohai university
China
;
_audit_update_record             
;
2021-05-07 deposited with the CCDC.	2021-08-08 downloaded from the CCDC.
;
_audit_creation_date             2020-12-26
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H25 Al Mo6 N4 O28 Zn, 5(H2 O)'
_chemical_formula_sum            'C25 H35 Al Mo6 N4 O33 Zn'
_chemical_formula_weight         1587.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.0868(3)
_cell_length_b                   16.8438(8)
_cell_length_c                   19.4954(10)
_cell_angle_alpha                104.6290(10)
_cell_angle_beta                 95.8560(10)
_cell_angle_gamma                99.8460(10)
_cell_volume                     2192.64(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2198
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.330
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14808
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.892
_diffrn_reflns_theta_min         1.433
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_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                6447
_reflns_number_total             9429
_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+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         9429
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      0.984
_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)+(0.0268P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0862
_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
 Zn1-H1WA \\sim Zn1-H1WB
 with sigma of 0.02
3.a Free rotating group:
 O1W(H1WA,H1WB), O7W(H7WA,H7WB), O6W(H6WA,H6WB), O3W(H3WA,H3WB), O5W(H5WA,
 H5WB), O4W(H4WA,H4WB)
3.b Rotating group:
 O2W(H2WA,H2WB)
3.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
3.d Aromatic/amide H refined with riding coordinates:
 N4(H4), N2(H2), C8(H8), C10(H10), C14(H14), C16(H16), C2W(H2W), C20(H20),
 C25(H25), C7(H7), C15(H15), C2(H2A), N3(H3), C9(H9), C19(H19), C21(H21),
 C11(H11), C23(H23), C3(H3A)
;
_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 0.29022(7) 0.37066(3) 1.01903(3) 0.01433(12) Uani 1 1 d . . . . .
Mo4 Mo 0.14579(7) 0.48554(3) 1.16226(3) 0.01407(12) Uani 1 1 d . . . . .
Mo6 Mo 0.12458(7) 0.37623(3) 0.85860(3) 0.01442(12) Uani 1 1 d . . . . .
Mo3 Mo 0.02358(7) 0.19116(3) 0.61330(3) 0.01580(12) Uani 1 1 d . . . . .
Mo2 Mo 0.29697(8) 0.06083(3) 0.65431(3) 0.01835(13) Uani 1 1 d . . . . .
Mo5 Mo -0.27457(8) 0.12576(3) 0.45673(3) 0.01762(13) Uani 1 1 d . . . . .
Zn1 Zn 0.40105(10) 0.38749(4) 0.71033(4) 0.01781(16) Uani 1 1 d D . . . .
Al1 Al 0.000000 0.500000 1.000000 0.0123(5) Uani 1 2 d S . P . .
Al2 Al 0.000000 0.000000 0.500000 0.0152(6) Uani 1 2 d S . P . .
O7 O -0.1214(5) 0.3979(2) 0.8258(2) 0.0172(9) Uani 1 1 d . . . . .
O4 O -0.0043(5) 0.6145(2) 1.03632(19) 0.0140(9) Uani 1 1 d . . . . .
O6 O -0.1092(5) 0.4852(2) 1.08194(19) 0.0123(8) Uani 1 1 d . . . . .
O8 O 0.3452(5) 0.4006(2) 0.9331(2) 0.0145(9) Uani 1 1 d . . . . .
O10 O 0.2456(5) 0.5062(2) 1.0558(2) 0.0130(9) Uani 1 1 d . . . . .
O12 O 0.1509(5) 0.3799(2) 1.1012(2) 0.0161(9) Uani 1 1 d . . . . .
O14 O -0.0506(6) 0.2015(2) 0.5178(2) 0.0185(9) Uani 1 1 d . . . . .
O16 O -0.1971(5) -0.0966(2) 0.4495(2) 0.0138(9) Uani 1 1 d . . . . .
O18 O 0.0551(5) -0.0415(2) 0.5789(2) 0.0150(9) Uani 1 1 d . . . . .
O20 O 0.4229(6) -0.0133(2) 0.5901(2) 0.0197(10) Uani 1 1 d . . . . .
O22 O -0.1788(5) 0.0642(2) 0.5428(2) 0.0156(9) Uani 1 1 d . . . . .
O24 O 0.8621(6) 0.4455(3) 0.4172(2) 0.0278(11) Uani 1 1 d . . . . .
O3 O 0.3727(6) 0.5138(2) 1.2124(2) 0.0223(10) Uani 1 1 d . . . . .
O1W O 0.2488(7) 0.4793(3) 0.6881(2) 0.0301(11) Uani 1 1 d G . . . .
H1WA H 0.243904 0.497811 0.651390 0.045 Uiso 1 1 d DG U . . .
H1WB H 0.169289 0.501673 0.712570 0.045 Uiso 1 1 d DG U . . .
O2W O 0.5358(6) 0.3077(2) 0.7526(2) 0.0257(11) Uani 1 1 d . . . . .
H2WA H 0.654779 0.330751 0.767175 0.038 Uiso 1 1 d R U . . .
H2WB H 0.537821 0.264210 0.719189 0.038 Uiso 1 1 d R U . . .
O32 O -0.0053(6) 0.4551(3) 1.2176(2) 0.0231(10) Uani 1 1 d . . . . .
O33 O 0.2266(6) 0.2650(2) 0.9862(2) 0.0233(10) Uani 1 1 d . . . . .
O2 O 0.2484(6) 0.4033(3) 0.7937(2) 0.0242(10) Uani 1 1 d . . . . .
O9 O 0.0885(6) 0.1215(2) 0.6711(2) 0.0190(9) Uani 1 1 d . . . . .
O1 O 0.2124(6) 0.2775(2) 0.6419(2) 0.0238(10) Uani 1 1 d . . . . .
O5 O -0.1590(6) 0.2232(3) 0.6543(2) 0.0286(11) Uani 1 1 d . . . . .
O21 O 0.5249(6) 0.3924(3) 1.0614(2) 0.0223(10) Uani 1 1 d . . . . .
O11 O 0.0714(6) 0.2709(2) 0.8352(2) 0.0281(11) Uani 1 1 d . . . . .
O23 O -0.4621(6) 0.1612(3) 0.4950(2) 0.0298(11) Uani 1 1 d . . . . .
O17 O -0.2553(6) 0.1646(3) 0.3847(2) 0.0282(11) Uani 1 1 d . . . . .
N4 N 0.9984(7) 0.3425(3) 0.4454(3) 0.0220(12) Uani 1 1 d . . . . .
H4 H 0.989372 0.309737 0.472839 0.026 Uiso 1 1 calc R U . . .
N1 N 0.5586(7) 0.3966(3) 0.6279(3) 0.0195(12) Uani 1 1 d . . . . .
O25 O 0.2791(7) 0.0133(3) 0.7207(2) 0.0321(12) Uani 1 1 d . . . . .
O13 O 0.4902(6) 0.1430(3) 0.6854(3) 0.0330(12) Uani 1 1 d . . . . .
O7W O -0.2271(7) -0.0533(3) 0.6602(3) 0.0408(13) Uani 1 1 d G . . . .
H7WA H -0.345473 -0.055351 0.645549 0.061 Uiso 1 1 d G U . . .
H7WB H -0.192802 -0.007743 0.693581 0.061 Uiso 1 1 d G U . . .
N2 N 1.2659(8) 0.0115(3) 0.0284(3) 0.0312(14) Uani 1 1 d . . . . .
H2 H 1.207281 -0.032857 0.037607 0.037 Uiso 1 1 calc R U . . .
C1 C 1.4392(9) 0.3051(4) 0.3183(3) 0.0184(14) Uani 1 1 d . . . . .
C4 C 0.7674(9) 0.3958(3) 0.5154(3) 0.0180(13) Uani 1 1 d . . . . .
C6 C 0.8784(8) 0.3963(4) 0.4538(3) 0.0174(13) Uani 1 1 d . . . . .
O6W O -0.1812(8) 0.0954(3) 0.7677(3) 0.0509(15) Uani 1 1 d G . . . .
H6WA H -0.278446 0.118820 0.767559 0.076 Uiso 1 1 d G U . . .
H6WB H -0.091041 0.129756 0.758706 0.076 Uiso 1 1 d G U . . .
C8 C 0.8452(9) 0.3820(4) 0.5781(3) 0.0185(14) Uani 1 1 d . . . . .
H8 H 0.970294 0.372114 0.583347 0.022 Uiso 1 1 calc R U . . .
C10 C 1.3384(9) 0.3677(4) 0.3148(3) 0.0229(15) Uani 1 1 d . . . . .
H10 H 1.371425 0.401559 0.285033 0.027 Uiso 1 1 calc R U . . .
O29 O 1.3425(9) 0.0686(3) -0.0613(3) 0.0579(17) Uani 1 1 d . . . . .
C12 C 1.1376(9) 0.3308(4) 0.3988(3) 0.0191(14) Uani 1 1 d . . . . .
C14 C 0.5814(9) 0.4114(4) 0.5098(3) 0.0237(15) Uani 1 1 d . . . . .
H14 H 0.525672 0.423016 0.469120 0.028 Uiso 1 1 calc R U . . .
O3W O 0.2734(8) 0.7321(4) 1.0285(4) 0.0643(19) Uani 1 1 d G . . . .
H3WA H 0.329087 0.744465 1.071672 0.097 Uiso 1 1 d G U . . .
H3WB H 0.363531 0.724442 1.003522 0.097 Uiso 1 1 d G U . . .
C16 C 0.7373(9) 0.3830(4) 0.6328(3) 0.0206(14) Uani 1 1 d . . . . .
H16 H 0.791736 0.373738 0.674775 0.025 Uiso 1 1 calc R U . . .
C2W C 1.3834(9) 0.2543(4) 0.3624(3) 0.0232(15) Uani 1 1 d . . . . .
H2W H 1.448430 0.211563 0.365581 0.028 Uiso 1 1 calc R U . . .
O5W O -0.0764(10) 0.1176(4) 0.9151(3) 0.0623(18) Uani 1 1 d G . . . .
H5WA H -0.105940 0.127933 0.875357 0.093 Uiso 1 1 d G U . . .
H5WB H 0.039111 0.144858 0.930312 0.093 Uiso 1 1 d G U . . .
C20 C 1.1892(9) 0.3813(4) 0.3544(3) 0.0213(14) Uani 1 1 d . . . . .
H20 H 1.124119 0.424109 0.351386 0.026 Uiso 1 1 calc R U . . .
C22 C 1.5213(8) 0.2148(4) 0.2083(3) 0.0193(14) Uani 1 1 d . . . . .
C24 C 1.1601(9) -0.0697(4) -0.0954(4) 0.0291(16) Uani 1 1 d . . . . .
C25 C 1.5008(10) 0.1316(4) 0.2111(4) 0.0277(16) Uani 1 1 d . . . . .
H25 H 1.544211 0.120513 0.253723 0.033 Uiso 1 1 calc R U . . .
C13 C 1.5996(9) 0.2879(4) 0.2737(3) 0.0246(15) Uani 1 1 d . . . . .
H13A H 1.650031 0.337205 0.258929 0.029 Uiso 1 1 calc R U . . .
H13B H 1.704827 0.275281 0.302262 0.029 Uiso 1 1 calc R U . . .
C7 C 1.4169(9) 0.0652(4) 0.1516(4) 0.0291(16) Uani 1 1 d . . . . .
H7 H 1.402558 0.010370 0.154717 0.035 Uiso 1 1 calc R U . . .
C15 C 1.2347(9) 0.2663(4) 0.4009(3) 0.0247(15) Uani 1 1 d . . . . .
H15 H 1.198144 0.230680 0.428849 0.030 Uiso 1 1 calc R U . . .
C2 C 0.4817(9) 0.4092(4) 0.5668(3) 0.0255(15) Uani 1 1 d . . . . .
H2A H 0.354656 0.416964 0.562582 0.031 Uiso 1 1 calc R U . . .
N3 N 0.9827(9) -0.2072(5) -0.2018(4) 0.055(2) Uani 1 1 d . . . . .
H3 H 0.924826 -0.250980 -0.235457 0.065 Uiso 1 1 calc R U . . .
C17 C 1.3547(9) 0.0809(4) 0.0876(3) 0.0255(15) Uani 1 1 d . . . . .
C9 C 1.4603(11) 0.2279(4) 0.1439(4) 0.0345(18) Uani 1 1 d . . . . .
H9 H 1.474072 0.282538 0.140350 0.041 Uiso 1 1 calc R U . . .
C19 C 1.3781(10) 0.1618(4) 0.0836(4) 0.0346(18) Uani 1 1 d . . . . .
H19 H 1.339132 0.172660 0.040477 0.041 Uiso 1 1 calc R U . . .
C5 C 1.2661(10) 0.0096(4) -0.0404(4) 0.0340(18) Uani 1 1 d . . . . .
C21 C 1.0894(11) -0.0632(5) -0.1624(4) 0.043(2) Uani 1 1 d . . . . .
H21 H 1.103679 -0.010704 -0.170713 0.052 Uiso 1 1 calc R U . . .
C11 C 1.1416(10) -0.1486(5) -0.0843(4) 0.0378(19) Uani 1 1 d . . . . .
H11 H 1.190568 -0.154788 -0.040227 0.045 Uiso 1 1 calc R U . . .
C23 C 1.0010(11) -0.1313(5) -0.2153(4) 0.048(2) Uani 1 1 d . . . . .
H23 H 0.953387 -0.126697 -0.260096 0.058 Uiso 1 1 calc R U . . .
C3 C 1.0503(12) -0.2172(5) -0.1389(5) 0.053(2) Uani 1 1 d . . . . .
H3A H 1.035454 -0.270486 -0.132100 0.064 Uiso 1 1 calc R U . . .
O4W O 0.5283(16) 0.8225(5) 1.1456(5) 0.121(3) Uani 1 1 d G . . . .
H4WA H 0.591016 0.832926 1.112914 0.181 Uiso 1 1 d G U . . .
H4WB H 0.519107 0.870400 1.171018 0.181 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O4 2.280(4) 2_567 ?
Mo1 O8 1.925(4) . ?
Mo1 O10 2.300(4) . ?
Mo1 O12 1.952(4) . ?
Mo1 O33 1.695(4) . ?
Mo1 O21 1.715(4) . ?
Mo4 O7 1.957(4) 2_567 ?
Mo4 O6 2.265(4) . ?
Mo4 O10 2.346(4) . ?
Mo4 O12 1.883(4) . ?
Mo4 O3 1.717(4) . ?
Mo4 O32 1.703(4) . ?
Mo6 O7 1.921(4) . ?
Mo6 O4 2.278(4) 2_567 ?
Mo6 O6 2.356(4) 2_567 ?
Mo6 O8 1.934(4) . ?
Mo6 O2 1.721(4) . ?
Mo6 O11 1.681(4) . ?
Mo3 O14 1.942(4) . ?
Mo3 O16 2.355(4) 2_556 ?
Mo3 O22 2.363(4) . ?
Mo3 O9 1.898(4) . ?
Mo3 O1 1.729(4) . ?
Mo3 O5 1.684(4) . ?
Mo2 O16 2.330(4) 2_556 ?
Mo2 O18 2.295(4) . ?
Mo2 O20 1.935(4) . ?
Mo2 O9 1.944(4) . ?
Mo2 O25 1.690(4) . ?
Mo2 O13 1.708(4) . ?
Mo5 O14 1.929(4) . ?
Mo5 O18 2.322(4) 2_556 ?
Mo5 O20 1.943(4) 2_556 ?
Mo5 O22 2.289(4) . ?
Mo5 O23 1.712(4) . ?
Mo5 O17 1.700(4) . ?
Zn1 O3 2.221(4) 2_667 ?
Zn1 O1W 2.135(4) . ?
Zn1 O2W 2.058(4) . ?
Zn1 O2 2.030(4) . ?
Zn1 O1 2.131(4) . ?
Zn1 N1 2.069(5) . ?
Al1 O4 1.886(4) . ?
Al1 O4 1.886(4) 2_567 ?
Al1 O6 1.897(4) 2_567 ?
Al1 O6 1.897(4) . ?
Al1 O10 1.929(4) . ?
Al1 O10 1.929(4) 2_567 ?
Al2 O16 1.923(4) 2_556 ?
Al2 O16 1.923(4) . ?
Al2 O18 1.877(4) . ?
Al2 O18 1.877(4) 2_556 ?
Al2 O22 1.923(4) 2_556 ?
Al2 O22 1.923(4) . ?
O24 C6 1.233(7) . ?
O1W H1WA 0.8502 . ?
O1W H1WB 0.8502 . ?
O2W H2WA 0.8517 . ?
O2W H2WB 0.8518 . ?
N4 H4 0.8600 . ?
N4 C6 1.337(7) . ?
N4 C12 1.413(7) . ?
N1 C16 1.323(7) . ?
N1 C2 1.341(8) . ?
O7W H7WA 0.8501 . ?
O7W H7WB 0.8504 . ?
N2 H2 0.8600 . ?
N2 C17 1.419(8) . ?
N2 C5 1.333(9) . ?
C1 C10 1.383(8) . ?
C1 C2W 1.397(8) . ?
C1 C13 1.523(8) . ?
C4 C6 1.502(8) . ?
C4 C8 1.379(8) . ?
C4 C14 1.387(8) . ?
O6W H6WA 0.8504 . ?
O6W H6WB 0.8500 . ?
C8 H8 0.9300 . ?
C8 C16 1.372(8) . ?
C10 H10 0.9300 . ?
C10 C20 1.389(8) . ?
O29 C5 1.230(8) . ?
C12 C20 1.392(8) . ?
C12 C15 1.389(8) . ?
C14 H14 0.9300 . ?
C14 C2 1.380(8) . ?
O3W H3WA 0.8499 . ?
O3W H3WB 0.8500 . ?
C16 H16 0.9300 . ?
C2W H2W 0.9300 . ?
C2W C15 1.368(8) . ?
O5W H5WA 0.8497 . ?
O5W H5WB 0.8499 . ?
C20 H20 0.9300 . ?
C22 C25 1.400(8) . ?
C22 C13 1.508(8) . ?
C22 C9 1.369(9) . ?
C24 C5 1.506(9) . ?
C24 C21 1.388(10) . ?
C24 C11 1.386(9) . ?
C25 H25 0.9300 . ?
C25 C7 1.387(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C7 H7 0.9300 . ?
C7 C17 1.384(9) . ?
C15 H15 0.9300 . ?
C2 H2A 0.9300 . ?
N3 H3 0.8600 . ?
N3 C23 1.357(10) . ?
N3 C3 1.332(11) . ?
C17 C19 1.366(9) . ?
C9 H9 0.9300 . ?
C9 C19 1.393(9) . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
C21 C23 1.341(10) . ?
C11 H11 0.9300 . ?
C11 C3 1.367(10) . ?
C23 H23 0.9300 . ?
C3 H3A 0.9300 . ?
O4W H4WA 0.8497 . ?
O4W H4WB 0.8499 . ?

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 O10 68.39(13) 2_567 . ?
O8 Mo1 O4 73.56(14) . 2_567 ?
O8 Mo1 O10 83.60(14) . . ?
O8 Mo1 O12 150.90(16) . . ?
O12 Mo1 O4 82.62(15) . 2_567 ?
O12 Mo1 O10 72.06(14) . . ?
O33 Mo1 O4 90.97(18) . 2_567 ?
O33 Mo1 O8 100.04(18) . . ?
O33 Mo1 O10 157.29(17) . . ?
O33 Mo1 O12 96.78(17) . . ?
O33 Mo1 O21 106.3(2) . . ?
O21 Mo1 O4 161.77(17) . 2_567 ?
O21 Mo1 O8 97.28(18) . . ?
O21 Mo1 O10 95.31(17) . . ?
O21 Mo1 O12 100.56(18) . . ?
O7 Mo4 O6 72.50(15) 2_567 . ?
O7 Mo4 O10 79.92(14) 2_567 . ?
O6 Mo4 O10 68.58(13) . . ?
O12 Mo4 O7 149.26(17) . 2_567 ?
O12 Mo4 O6 85.41(15) . . ?
O12 Mo4 O10 72.10(14) . . ?
O3 Mo4 O7 92.95(18) . 2_567 ?
O3 Mo4 O6 160.29(17) . . ?
O3 Mo4 O10 96.31(17) . . ?
O3 Mo4 O12 102.38(18) . . ?
O32 Mo4 O7 101.89(18) . 2_567 ?
O32 Mo4 O6 91.27(17) . . ?
O32 Mo4 O10 158.44(18) . . ?
O32 Mo4 O12 99.65(18) . . ?
O32 Mo4 O3 105.0(2) . . ?
O7 Mo6 O4 83.74(15) . 2_567 ?
O7 Mo6 O6 70.99(14) . 2_567 ?
O7 Mo6 O8 149.10(16) . . ?
O4 Mo6 O6 67.60(13) 2_567 2_567 ?
O8 Mo6 O4 73.45(14) . 2_567 ?
O8 Mo6 O6 81.04(14) . 2_567 ?
O2 Mo6 O7 97.79(18) . . ?
O2 Mo6 O4 161.00(17) . 2_567 ?
O2 Mo6 O6 94.87(16) . 2_567 ?
O2 Mo6 O8 97.38(18) . . ?
O11 Mo6 O7 99.9(2) . . ?
O11 Mo6 O4 92.46(17) . 2_567 ?
O11 Mo6 O6 158.49(17) . 2_567 ?
O11 Mo6 O8 101.59(19) . . ?
O11 Mo6 O2 105.8(2) . . ?
O14 Mo3 O16 81.84(15) . 2_556 ?
O14 Mo3 O22 70.93(14) . . ?
O16 Mo3 O22 67.09(13) 2_556 . ?
O9 Mo3 O14 147.74(16) . . ?
O9 Mo3 O16 71.28(15) . 2_556 ?
O9 Mo3 O22 82.15(15) . . ?
O1 Mo3 O14 97.77(18) . . ?
O1 Mo3 O16 97.40(16) . 2_556 ?
O1 Mo3 O22 161.50(16) . . ?
O1 Mo3 O9 102.97(18) . . ?
O5 Mo3 O14 100.8(2) . . ?
O5 Mo3 O16 157.72(17) . 2_556 ?
O5 Mo3 O22 92.64(18) . . ?
O5 Mo3 O9 97.82(19) . . ?
O5 Mo3 O1 104.1(2) . . ?
O18 Mo2 O16 68.04(13) . 2_556 ?
O20 Mo2 O16 82.96(15) . 2_556 ?
O20 Mo2 O18 73.42(15) . . ?
O20 Mo2 O9 150.33(17) . . ?
O9 Mo2 O16 71.12(15) . 2_556 ?
O9 Mo2 O18 83.43(15) . . ?
O25 Mo2 O16 157.42(18) . 2_556 ?
O25 Mo2 O18 91.53(18) . . ?
O25 Mo2 O20 100.87(19) . . ?
O25 Mo2 O9 97.99(19) . . ?
O25 Mo2 O13 105.7(2) . . ?
O13 Mo2 O16 95.69(19) . 2_556 ?
O13 Mo2 O18 161.93(19) . . ?
O13 Mo2 O20 97.56(18) . . ?
O13 Mo2 O9 99.11(19) . . ?
O14 Mo5 O18 84.22(15) . 2_556 ?
O14 Mo5 O20 151.41(17) . 2_556 ?
O14 Mo5 O22 72.87(15) . . ?
O20 Mo5 O18 72.65(15) 2_556 2_556 ?
O20 Mo5 O22 82.79(15) 2_556 . ?
O22 Mo5 O18 67.85(13) . 2_556 ?
O23 Mo5 O14 102.44(19) . . ?
O23 Mo5 O18 160.89(18) . 2_556 ?
O23 Mo5 O20 94.97(19) . 2_556 ?
O23 Mo5 O22 96.70(18) . . ?
O17 Mo5 O14 96.30(19) . . ?
O17 Mo5 O18 90.54(17) . 2_556 ?
O17 Mo5 O20 100.40(19) . 2_556 ?
O17 Mo5 O22 156.35(17) . . ?
O17 Mo5 O23 106.3(2) . . ?
O1W Zn1 O3 91.20(18) . 2_667 ?
O2W Zn1 O3 83.46(17) . 2_667 ?
O2W Zn1 O1W 168.32(17) . . ?
O2W Zn1 O1 86.28(17) . . ?
O2W Zn1 N1 100.09(18) . . ?
O2 Zn1 O3 83.53(16) . 2_667 ?
O2 Zn1 O1W 80.19(16) . . ?
O2 Zn1 O2W 88.87(17) . . ?
O2 Zn1 O1 97.60(16) . . ?
O2 Zn1 N1 168.54(19) . . ?
O1 Zn1 O3 169.66(16) . 2_667 ?
O1 Zn1 O1W 99.13(18) . . ?
N1 Zn1 O3 90.35(17) . 2_667 ?
N1 Zn1 O1W 90.29(18) . . ?
N1 Zn1 O1 90.16(18) . . ?
O4 Al1 O4 180.0 2_567 . ?
O4 Al1 O6 85.93(15) 2_567 2_567 ?
O4 Al1 O6 85.94(15) . . ?
O4 Al1 O6 94.06(15) . 2_567 ?
O4 Al1 O6 94.07(15) 2_567 . ?
O4 Al1 O10 84.85(16) 2_567 . ?
O4 Al1 O10 95.15(16) 2_567 2_567 ?
O4 Al1 O10 84.85(16) . 2_567 ?
O4 Al1 O10 95.15(16) . . ?
O6 Al1 O6 180.0 . 2_567 ?
O6 Al1 O10 85.56(15) . . ?
O6 Al1 O10 85.56(15) 2_567 2_567 ?
O6 Al1 O10 94.44(15) 2_567 . ?
O6 Al1 O10 94.44(15) . 2_567 ?
O10 Al1 O10 180.00(12) . 2_567 ?
O16 Al2 O16 180.0 2_556 . ?
O18 Al2 O16 94.18(16) . . ?
O18 Al2 O16 85.82(16) . 2_556 ?
O18 Al2 O16 94.18(16) 2_556 2_556 ?
O18 Al2 O16 85.82(16) 2_556 . ?
O18 Al2 O18 180.0 . 2_556 ?
O18 Al2 O22 94.75(16) 2_556 2_556 ?
O18 Al2 O22 85.25(16) 2_556 . ?
O18 Al2 O22 85.25(16) . 2_556 ?
O18 Al2 O22 94.75(16) . . ?
O22 Al2 O16 85.35(15) 2_556 . ?
O22 Al2 O16 85.35(15) . 2_556 ?
O22 Al2 O16 94.65(15) . . ?
O22 Al2 O16 94.65(15) 2_556 2_556 ?
O22 Al2 O22 180.0 2_556 . ?
Mo6 O7 Mo4 118.45(19) . 2_567 ?
Mo6 O4 Mo1 91.22(13) 2_567 2_567 ?
Al1 O4 Mo1 104.45(16) . 2_567 ?
Al1 O4 Mo6 104.85(16) . 2_567 ?
Mo4 O6 Mo6 92.26(13) . 2_567 ?
Al1 O6 Mo4 104.91(16) . . ?
Al1 O6 Mo6 101.59(15) . 2_567 ?
Mo1 O8 Mo6 115.13(18) . . ?
Mo1 O10 Mo4 91.72(13) . . ?
Al1 O10 Mo1 102.29(15) . . ?
Al1 O10 Mo4 100.92(14) . . ?
Mo4 O12 Mo1 120.79(18) . . ?
Mo5 O14 Mo3 119.55(19) . . ?
Mo2 O16 Mo3 91.38(13) 2_556 2_556 ?
Al2 O16 Mo3 103.93(15) . 2_556 ?
Al2 O16 Mo2 101.67(15) . 2_556 ?
Mo2 O18 Mo5 91.37(14) . 2_556 ?
Al2 O18 Mo2 104.47(16) . . ?
Al2 O18 Mo5 103.59(16) . 2_556 ?
Mo2 O20 Mo5 116.83(19) . 2_556 ?
Mo5 O22 Mo3 91.90(13) . . ?
Al2 O22 Mo3 103.62(16) . . ?
Al2 O22 Mo5 103.31(16) . . ?
Mo4 O3 Zn1 148.6(2) . 2_667 ?
Zn1 O1W H1WA 128.5 . . ?
Zn1 O1W H1WB 126.7 . . ?
H1WA O1W H1WB 104.5 . . ?
Zn1 O2W H2WA 108.8 . . ?
Zn1 O2W H2WB 109.3 . . ?
H2WA O2W H2WB 104.4 . . ?
Mo6 O2 Zn1 157.5(3) . . ?
Mo3 O9 Mo2 121.47(19) . . ?
Mo3 O1 Zn1 160.0(2) . . ?
C6 N4 H4 114.7 . . ?
C6 N4 C12 130.5(5) . . ?
C12 N4 H4 114.7 . . ?
C16 N1 Zn1 119.3(4) . . ?
C16 N1 C2 118.0(5) . . ?
C2 N1 Zn1 122.5(4) . . ?
H7WA O7W H7WB 104.5 . . ?
C17 N2 H2 117.4 . . ?
C5 N2 H2 117.4 . . ?
C5 N2 C17 125.1(6) . . ?
C10 C1 C2W 117.6(6) . . ?
C10 C1 C13 122.4(6) . . ?
C2W C1 C13 120.0(6) . . ?
C8 C4 C6 122.4(5) . . ?
C8 C4 C14 118.6(5) . . ?
C14 C4 C6 119.0(6) . . ?
O24 C6 N4 124.7(5) . . ?
O24 C6 C4 121.1(5) . . ?
N4 C6 C4 114.1(5) . . ?
H6WA O6W H6WB 104.5 . . ?
C4 C8 H8 120.1 . . ?
C16 C8 C4 119.7(6) . . ?
C16 C8 H8 120.1 . . ?
C1 C10 H10 119.1 . . ?
C1 C10 C20 121.7(6) . . ?
C20 C10 H10 119.1 . . ?
C20 C12 N4 124.7(5) . . ?
C15 C12 N4 116.5(6) . . ?
C15 C12 C20 118.7(6) . . ?
C4 C14 H14 121.1 . . ?
C2 C14 C4 117.7(6) . . ?
C2 C14 H14 121.1 . . ?
H3WA O3W H3WB 104.5 . . ?
N1 C16 C8 122.5(6) . . ?
N1 C16 H16 118.8 . . ?
C8 C16 H16 118.8 . . ?
C1 C2W H2W 119.4 . . ?
C15 C2W C1 121.2(6) . . ?
C15 C2W H2W 119.4 . . ?
H5WA O5W H5WB 104.5 . . ?
C10 C20 C12 119.7(6) . . ?
C10 C20 H20 120.1 . . ?
C12 C20 H20 120.1 . . ?
C25 C22 C13 122.1(6) . . ?
C9 C22 C25 117.2(6) . . ?
C9 C22 C13 120.6(6) . . ?
C21 C24 C5 117.5(7) . . ?
C11 C24 C5 123.6(7) . . ?
C11 C24 C21 118.8(7) . . ?
C22 C25 H25 119.3 . . ?
C7 C25 C22 121.3(6) . . ?
C7 C25 H25 119.3 . . ?
C1 C13 H13A 109.7 . . ?
C1 C13 H13B 109.7 . . ?
C22 C13 C1 109.9(5) . . ?
C22 C13 H13A 109.7 . . ?
C22 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C25 C7 H7 120.1 . . ?
C17 C7 C25 119.8(6) . . ?
C17 C7 H7 120.1 . . ?
C12 C15 H15 119.5 . . ?
C2W C15 C12 121.0(6) . . ?
C2W C15 H15 119.5 . . ?
N1 C2 C14 123.4(6) . . ?
N1 C2 H2A 118.3 . . ?
C14 C2 H2A 118.3 . . ?
C23 N3 H3 118.4 . . ?
C3 N3 H3 118.4 . . ?
C3 N3 C23 123.1(7) . . ?
C7 C17 N2 118.1(6) . . ?
C19 C17 N2 122.4(6) . . ?
C19 C17 C7 119.5(6) . . ?
C22 C9 H9 119.0 . . ?
C22 C9 C19 121.9(6) . . ?
C19 C9 H9 119.0 . . ?
C17 C19 C9 120.2(7) . . ?
C17 C19 H19 119.9 . . ?
C9 C19 H19 119.9 . . ?
N2 C5 C24 117.0(6) . . ?
O29 C5 N2 124.4(7) . . ?
O29 C5 C24 118.6(7) . . ?
C24 C21 H21 119.4 . . ?
C23 C21 C24 121.2(8) . . ?
C23 C21 H21 119.4 . . ?
C24 C11 H11 120.4 . . ?
C3 C11 C24 119.1(8) . . ?
C3 C11 H11 120.4 . . ?
N3 C23 H23 120.9 . . ?
C21 C23 N3 118.2(8) . . ?
C21 C23 H23 120.9 . . ?
N3 C3 C11 119.6(8) . . ?
N3 C3 H3A 120.2 . . ?
C11 C3 H3A 120.2 . . ?
H4WA O4W H4WB 104.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C16 C8 175.2(4) . . . . ?
Zn1 N1 C2 C14 -176.7(5) . . . . ?
O7 Mo4 O12 Mo1 42.0(4) 2_567 . . . ?
O7 Mo4 O3 Zn1 15.2(4) 2_567 . . 2_667 ?
O7 Mo6 O2 Zn1 -118.9(7) . . . . ?
O4 Mo6 O2 Zn1 147.7(5) 2_567 . . . ?
O4 Al1 O6 Mo4 83.06(17) 2_567 . . . ?
O4 Al1 O6 Mo4 -96.94(17) . . . . ?
O4 Al1 O6 Mo6 -1.42(16) . . . 2_567 ?
O4 Al1 O6 Mo6 178.58(16) 2_567 . . 2_567 ?
O6 Mo4 O12 Mo1 85.5(2) . . . . ?
O6 Mo4 O3 Zn1 56.7(8) . . . 2_667 ?
O6 Mo6 O2 Zn1 169.7(7) 2_567 . . . ?
O6 Al1 O4 Mo1 86.27(17) 2_567 . . 2_567 ?
O6 Al1 O4 Mo1 -93.73(17) . . . 2_567 ?
O6 Al1 O4 Mo6 -178.51(16) 2_567 . . 2_567 ?
O6 Al1 O4 Mo6 1.49(16) . . . 2_567 ?
O8 Mo6 O2 Zn1 88.1(7) . . . . ?
O10 Mo4 O12 Mo1 16.6(2) . . . . ?
O10 Mo4 O3 Zn1 95.4(4) . . . 2_667 ?
O10 Al1 O4 Mo1 -178.89(15) . . . 2_567 ?
O10 Al1 O4 Mo1 1.11(15) 2_567 . . 2_567 ?
O10 Al1 O4 Mo6 96.33(17) 2_567 . . 2_567 ?
O10 Al1 O4 Mo6 -83.67(17) . . . 2_567 ?
O10 Al1 O6 Mo4 -1.44(16) . . . . ?
O10 Al1 O6 Mo4 178.56(16) 2_567 . . . ?
O10 Al1 O6 Mo6 -85.92(16) 2_567 . . 2_567 ?
O10 Al1 O6 Mo6 94.08(16) . . . 2_567 ?
O12 Mo4 O3 Zn1 168.4(4) . . . 2_667 ?
O14 Mo3 O9 Mo2 55.2(4) . . . . ?
O14 Mo3 O1 Zn1 139.9(7) . . . . ?
O16 Mo3 O9 Mo2 20.03(19) 2_556 . . . ?
O16 Mo3 O1 Zn1 -137.3(7) 2_556 . . . ?
O16 Al2 O18 Mo2 -0.36(16) 2_556 . . . ?
O16 Al2 O18 Mo2 179.64(16) . . . . ?
O16 Al2 O18 Mo5 84.60(16) . . . 2_556 ?
O16 Al2 O18 Mo5 -95.40(16) 2_556 . . 2_556 ?
O22 Mo3 O9 Mo2 88.4(2) . . . . ?
O22 Mo3 O1 Zn1 -169.2(4) . . . . ?
O22 Al2 O18 Mo2 94.66(17) 2_556 . . . ?
O22 Al2 O18 Mo2 -85.34(17) . . . . ?
O22 Al2 O18 Mo5 179.62(16) . . . 2_556 ?
O22 Al2 O18 Mo5 -0.38(16) 2_556 . . 2_556 ?
O3 Mo4 O12 Mo1 -76.1(3) . . . . ?
O32 Mo4 O12 Mo1 176.0(2) . . . . ?
O32 Mo4 O3 Zn1 -88.0(5) . . . 2_667 ?
O9 Mo3 O1 Zn1 -64.9(8) . . . . ?
O1 Mo3 O9 Mo2 -73.5(3) . . . . ?
O5 Mo3 O9 Mo2 -180.0(2) . . . . ?
O5 Mo3 O1 Zn1 36.7(8) . . . . ?
O11 Mo6 O2 Zn1 -16.2(7) . . . . ?
N4 C12 C20 C10 175.2(6) . . . . ?
N4 C12 C15 C2W -174.4(6) . . . . ?
N2 C17 C19 C9 177.8(6) . . . . ?
C1 C10 C20 C12 -0.4(9) . . . . ?
C1 C2W C15 C12 -1.7(10) . . . . ?
C4 C8 C16 N1 0.2(9) . . . . ?
C4 C14 C2 N1 3.1(10) . . . . ?
C6 N4 C12 C20 6.0(10) . . . . ?
C6 N4 C12 C15 -177.3(6) . . . . ?
C6 C4 C8 C16 179.4(5) . . . . ?
C6 C4 C14 C2 179.0(5) . . . . ?
C8 C4 C6 O24 -143.0(6) . . . . ?
C8 C4 C6 N4 34.2(8) . . . . ?
C8 C4 C14 C2 -2.3(9) . . . . ?
C10 C1 C2W C15 -0.2(9) . . . . ?
C10 C1 C13 C22 -99.2(7) . . . . ?
C12 N4 C6 O24 3.8(11) . . . . ?
C12 N4 C6 C4 -173.3(5) . . . . ?
C14 C4 C6 O24 35.6(8) . . . . ?
C14 C4 C6 N4 -147.2(6) . . . . ?
C14 C4 C8 C16 0.8(9) . . . . ?
C16 N1 C2 C14 -2.1(9) . . . . ?
C2W C1 C10 C20 1.2(9) . . . . ?
C2W C1 C13 C22 77.9(7) . . . . ?
C20 C12 C15 C2W 2.5(10) . . . . ?
C22 C25 C7 C17 1.1(10) . . . . ?
C22 C9 C19 C17 0.6(11) . . . . ?
C24 C21 C23 N3 -0.2(12) . . . . ?
C24 C11 C3 N3 0.7(12) . . . . ?
C25 C22 C13 C1 -81.5(7) . . . . ?
C25 C22 C9 C19 1.0(10) . . . . ?
C25 C7 C17 N2 -178.7(6) . . . . ?
C25 C7 C17 C19 0.5(10) . . . . ?
C13 C1 C10 C20 178.4(6) . . . . ?
C13 C1 C2W C15 -177.4(6) . . . . ?
C13 C22 C25 C7 175.8(6) . . . . ?
C13 C22 C9 C19 -176.6(6) . . . . ?
C7 C17 C19 C9 -1.4(10) . . . . ?
C15 C12 C20 C10 -1.5(9) . . . . ?
C2 N1 C16 C8 0.4(9) . . . . ?
C17 N2 C5 O29 -0.7(12) . . . . ?
C17 N2 C5 C24 -178.9(6) . . . . ?
C9 C22 C25 C7 -1.8(10) . . . . ?
C9 C22 C13 C1 96.0(7) . . . . ?
C5 N2 C17 C7 -152.5(7) . . . . ?
C5 N2 C17 C19 28.3(11) . . . . ?
C5 C24 C21 C23 177.0(7) . . . . ?
C5 C24 C11 C3 -177.0(7) . . . . ?
C21 C24 C5 N2 154.0(7) . . . . ?
C21 C24 C5 O29 -24.2(10) . . . . ?
C21 C24 C11 C3 -1.6(11) . . . . ?
C11 C24 C5 N2 -30.6(10) . . . . ?
C11 C24 C5 O29 151.2(7) . . . . ?
C11 C24 C21 C23 1.4(11) . . . . ?
C23 N3 C3 C11 0.5(12) . . . . ?
C3 N3 C23 C21 -0.8(12) . . . . ?

_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
_database_code_depnum_ccdc_archive 'CCDC 2082223'
loop_
_audit_author_name
_audit_author_address
'Jianxin Ma'
;Bohai university
China
;
_audit_update_record             
;
2021-05-07 deposited with the CCDC.	2021-08-08 downloaded from the CCDC.
;
_audit_creation_date             2021-01-14
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H31 Cr Mo6 N4 O28 Zn, 5(H2 O)'
_chemical_formula_sum            'C25 H41 Cr Mo6 N4 O33 Zn'
_chemical_formula_weight         1618.63
_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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.0922(5)
_cell_length_b                   16.8866(11)
_cell_length_c                   19.5181(13)
_cell_angle_alpha                104.6520(10)
_cell_angle_beta                 95.839(2)
_cell_angle_gamma                99.9500(10)
_cell_volume                     2201.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1933
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.535
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1578
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13093
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.324
_diffrn_reflns_theta_min         1.274
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_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                5721
_reflns_number_total             8053
_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+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         8053
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.010
_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)+(0.0266P)²+6.0570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0934
_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) groups, All O(H,H) groups
2. Restrained distances
 H3WB-H4WB
 2.5 with sigma of 0.04
 H6WA-H13
 2.5 with sigma of 0.04
 H6WB-H13
 2.5 with sigma of 0.04
 Zn1-H1WA \\sim Zn1-H1WB
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Free rotating group:
 O1W(H1WA,H1WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB), O6W(H6WA,
 H6WB), O7W(H7WA,H7WB)
4.b Rotating group:
 O2W(H2WA,H2WB)
4.c Ternary CH refined with riding coordinates:
 O13(H13), O4(H4), O6(H6), O10(H10), O12(H12), O14(H14)
4.d Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B)
4.e Aromatic/amide H refined with riding coordinates:
 N4(H4A), N2(H2), C6(H6A), C14(H14A), C16(H16), C18(H18), C22(H22), C24(H24),
 N3(H3), C13(H13A), C7(H7), C15(H15), C2(H2A), C17(H17), C19(H19), C21(H21),
 C11(H11), C23(H23), C3(H3A)
;
_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 0.28982(9) 0.86955(4) 1.01884(3) 0.01462(15) Uani 1 1 d . . . . .
Mo4 Mo 0.14515(9) 0.98529(4) 1.16295(3) 0.01484(15) Uani 1 1 d . . . . .
Mo6 Mo 0.12521(9) 0.87567(4) 0.85764(3) 0.01505(15) Uani 1 1 d . . . . .
Mo3 Mo 0.02438(9) 0.69173(4) 0.61361(3) 0.01648(15) Uani 1 1 d . . . . .
Mo2 Mo -0.27595(9) 0.62606(4) 0.45606(4) 0.01814(16) Uani 1 1 d . . . . .
Mo5 Mo 0.29903(9) 0.56133(4) 0.65528(4) 0.01930(16) Uani 1 1 d . . . . .
Zn1 Zn 0.40242(12) 0.88765(5) 0.70996(5) 0.0186(2) Uani 1 1 d D . . . .
Cr1 Cr 0.000000 1.000000 1.000000 0.0117(3) Uani 1 2 d S . P . .
Cr2 Cr 0.000000 0.500000 0.500000 0.0151(4) Uani 1 2 d S . P . .
O13 O 0.0082(6) 0.8817(3) 0.9614(2) 0.0118(10) Uani 1 1 d . . . . .
H13 H -0.107957 0.840186 0.960395 0.018 Uiso 1 1 calc DR U . . .
O4 O 0.2530(6) 1.0051(3) 1.0578(2) 0.0134(11) Uani 1 1 d . . . . .
H4 H 0.362394 1.050911 1.061088 0.020 Uiso 1 1 calc R U . . .
O6 O 0.0622(7) 0.4576(3) 0.5821(3) 0.0186(11) Uani 1 1 d . . . . .
H6 H -0.045782 0.434366 0.603504 0.028 Uiso 1 1 calc R U . . .
O8 O -0.1215(7) 0.8987(3) 0.8256(3) 0.0184(11) Uani 1 1 d . . . . .
O10 O -0.2027(6) 0.4005(3) 0.4468(2) 0.0161(11) Uani 1 1 d . . . . .
H10 H -0.302651 0.378959 0.472507 0.024 Uiso 1 1 calc R U . . .
O12 O 0.1112(6) 1.0136(3) 0.9144(2) 0.0142(11) Uani 1 1 d . . . . .
H12 H 0.228099 1.056957 0.921061 0.021 Uiso 1 1 calc R U . . .
O14 O -0.1834(7) 0.5672(3) 0.5441(2) 0.0150(11) Uani 1 1 d . . . . .
H14 H -0.284521 0.540300 0.566382 0.023 Uiso 1 1 calc R U . . .
O16 O 0.3462(7) 0.8995(3) 0.9333(2) 0.0172(11) Uani 1 1 d . . . . .
O18 O 0.1499(7) 0.8799(3) 1.1008(3) 0.0166(11) Uani 1 1 d . . . . .
O20 O 0.4246(7) 0.4868(3) 0.5907(3) 0.0226(12) Uani 1 1 d . . . . .
O22 O 0.0904(7) 0.6218(3) 0.6712(3) 0.0213(12) Uani 1 1 d . . . . .
O24 O -0.0047(7) 0.9544(3) 1.2179(3) 0.0241(12) Uani 1 1 d . . . . .
O3 O 0.3729(7) 1.0132(3) 1.2128(3) 0.0190(12) Uani 1 1 d . . . . .
O2W O 0.5381(7) 0.8079(3) 0.7519(3) 0.0285(13) Uani 1 1 d . . . . .
H2WA H 0.659847 0.828728 0.763520 0.043 Uiso 1 1 d R U . . .
H2WB H 0.531678 0.762358 0.719149 0.043 Uiso 1 1 d R U . . .
O2 O 0.2509(7) 0.9035(3) 0.7930(3) 0.0235(12) Uani 1 1 d . . . . .
O1 O 0.2150(7) 0.7779(3) 0.6417(3) 0.0239(13) Uani 1 1 d . . . . .
O1W O 0.2502(8) 0.9796(4) 0.6880(3) 0.0287(13) Uani 1 1 d G . . . .
H1WA H 0.233491 0.993087 0.649051 0.043 Uiso 1 1 d DG U . . .
H1WB H 0.169418 1.000760 0.712393 0.043 Uiso 1 1 d DG U . . .
O17 O 0.8620(7) 0.9450(3) 0.4170(3) 0.0295(13) Uani 1 1 d . . . . .
O9 O 0.2264(7) 0.7639(3) 0.9870(3) 0.0262(13) Uani 1 1 d . . . . .
O19 O 0.4928(7) 0.6427(3) 0.6858(3) 0.0308(14) Uani 1 1 d . . . . .
O5 O 0.5257(7) 0.8908(3) 1.0614(3) 0.0219(12) Uani 1 1 d . . . . .
O21 O -0.1568(7) 0.7236(3) 0.6554(3) 0.0280(13) Uani 1 1 d . . . . .
O11 O -0.2566(7) 0.6664(3) 0.3853(3) 0.0273(13) Uani 1 1 d . . . . .
O23 O -0.4646(7) 0.6607(3) 0.4937(3) 0.0296(14) Uani 1 1 d . . . . .
O26 O 0.0707(7) 0.7706(3) 0.8330(3) 0.0277(13) Uani 1 1 d . . . . .
O25 O 0.2819(8) 0.5150(3) 0.7229(3) 0.0363(15) Uani 1 1 d . . . . .
N1 N 0.5582(9) 0.8958(4) 0.6275(3) 0.0203(14) Uani 1 1 d . . . . .
N4 N 1.0004(9) 0.8427(4) 0.4453(3) 0.0230(15) Uani 1 1 d . . . . .
H4A H 0.992996 0.810696 0.473343 0.028 Uiso 1 1 calc R U . . .
O3W O -0.2275(9) 0.4461(4) 0.6607(3) 0.0440(16) Uani 1 1 d G . . . .
H3WA H -0.322968 0.456575 0.636925 0.066 Uiso 1 1 d G U . . .
H3WB H -0.219496 0.471398 0.704798 0.066 Uiso 1 1 d DG U . . .
O4W O -0.1799(10) 0.5958(4) 0.7680(4) 0.0546(19) Uani 1 1 d G . . . .
H4WA H -0.279310 0.615801 0.759842 0.082 Uiso 1 1 d G U . . .
H4WB H -0.091934 0.622932 0.751418 0.082 Uiso 1 1 d DG U . . .
O7 O 1.3427(11) 0.5675(4) -0.0616(4) 0.058(2) Uani 1 1 d . . . . .
C1 C 0.8795(10) 0.8964(4) 0.4535(4) 0.0180(17) Uani 1 1 d . . . . .
N2 N 1.2665(10) 0.5115(4) 0.0280(3) 0.0315(17) Uani 1 1 d . . . . .
H2 H 1.207634 0.467152 0.036959 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7676(10) 0.8955(4) 0.5143(4) 0.0162(16) Uani 1 1 d . . . . .
C6 C 1.3389(10) 0.8679(4) 0.3145(4) 0.0178(16) Uani 1 1 d . . . . .
H6A H 1.373236 0.901653 0.284942 0.021 Uiso 1 1 calc R U . . .
O5W O -0.0745(12) 0.6172(5) 0.9152(4) 0.064(2) Uani 1 1 d G . . . .
H5WA H -0.133156 0.614552 0.874152 0.097 Uiso 1 1 d G U . . .
H5WB H 0.044257 0.634659 0.913368 0.097 Uiso 1 1 d G U . . .
C8 C 1.4382(10) 0.8046(5) 0.3185(4) 0.0213(17) Uani 1 1 d . . . . .
C10 C 1.1383(11) 0.8303(4) 0.3979(4) 0.0201(17) Uani 1 1 d . . . . .
O6W O -0.2784(10) 0.7668(4) 0.9698(5) 0.065(2) Uani 1 1 d G . . . .
H6WA H -0.381938 0.773541 0.986892 0.098 Uiso 1 1 d DG U . . .
H6WB H -0.277952 0.714876 0.956068 0.098 Uiso 1 1 d DG U . . .
C12 C 1.3544(11) 0.5802(5) 0.0879(4) 0.0254(19) Uani 1 1 d . . . . .
C14 C 0.7381(11) 0.8832(4) 0.6322(4) 0.0217(18) Uani 1 1 d . . . . .
H14A H 0.793802 0.875224 0.674548 0.026 Uiso 1 1 calc R U . . .
C16 C 0.5817(10) 0.9108(5) 0.5099(4) 0.0224(18) Uani 1 1 d . . . . .
H16 H 0.524506 0.921796 0.469208 0.027 Uiso 1 1 calc R U . . .
C18 C 1.2340(11) 0.7664(5) 0.4004(4) 0.0245(18) Uani 1 1 d . . . . .
H18 H 1.198569 0.731459 0.428998 0.029 Uiso 1 1 calc R U . . .
C20 C 1.5989(11) 0.7868(5) 0.2734(4) 0.0238(18) Uani 1 1 d . . . . .
H20A H 1.649578 0.836003 0.258627 0.029 Uiso 1 1 calc R U . . .
H20B H 1.704023 0.774514 0.302110 0.029 Uiso 1 1 calc R U . . .
C22 C 1.3816(11) 0.7539(5) 0.3609(4) 0.0263(19) Uani 1 1 d . . . . .
H22 H 1.444286 0.710317 0.362861 0.032 Uiso 1 1 calc R U . . .
C24 C 1.4161(12) 0.5654(5) 0.1516(4) 0.030(2) Uani 1 1 d . . . . .
H24 H 1.401499 0.510701 0.154786 0.035 Uiso 1 1 calc R U . . .
N3 N 0.9827(11) 0.2930(5) -0.2020(5) 0.054(3) Uani 1 1 d . . . . .
H3 H 0.925089 0.249519 -0.235898 0.065 Uiso 1 1 calc R U . . .
C25 C 1.5221(10) 0.7132(5) 0.2075(4) 0.0209(17) Uani 1 1 d . . . . .
C13 C 0.8462(11) 0.8814(4) 0.5773(4) 0.0215(17) Uani 1 1 d . . . . .
H13A H 0.970596 0.870803 0.582255 0.026 Uiso 1 1 calc R U . . .
C7 C 1.1886(10) 0.8818(4) 0.3541(4) 0.0194(17) Uani 1 1 d . . . . .
H7 H 1.123517 0.924460 0.351363 0.023 Uiso 1 1 calc R U . . .
C15 C 1.4577(12) 0.7267(5) 0.1436(4) 0.033(2) Uani 1 1 d . . . . .
H15 H 1.467749 0.781347 0.140714 0.040 Uiso 1 1 calc R U . . .
C2 C 0.4834(11) 0.9095(5) 0.5670(4) 0.029(2) Uani 1 1 d . . . . .
H2A H 0.357657 0.918606 0.563203 0.034 Uiso 1 1 calc R U . . .
C17 C 1.4992(12) 0.6308(5) 0.2106(5) 0.031(2) Uani 1 1 d . . . . .
H17 H 1.540842 0.619747 0.253321 0.038 Uiso 1 1 calc R U . . .
C9 C 1.1624(12) 0.4297(5) -0.0948(5) 0.035(2) Uani 1 1 d . . . . .
C19 C 1.3783(12) 0.6616(5) 0.0833(5) 0.036(2) Uani 1 1 d . . . . .
H19 H 1.341118 0.672446 0.040102 0.044 Uiso 1 1 calc R U . . .
C5 C 1.2665(13) 0.5092(5) -0.0400(5) 0.035(2) Uani 1 1 d . . . . .
C21 C 1.1412(14) 0.3523(6) -0.0835(5) 0.042(2) Uani 1 1 d . . . . .
H21 H 1.188802 0.346353 -0.039237 0.051 Uiso 1 1 calc R U . . .
C11 C 1.0891(13) 0.4359(6) -0.1614(5) 0.045(3) Uani 1 1 d . . . . .
H11 H 1.099887 0.488442 -0.169236 0.054 Uiso 1 1 calc R U . . .
C23 C 1.0493(14) 0.2833(6) -0.1379(6) 0.055(3) Uani 1 1 d . . . . .
H23 H 1.032866 0.230340 -0.130689 0.066 Uiso 1 1 calc R U . . .
C3 C 1.0037(15) 0.3684(7) -0.2143(6) 0.055(3) Uani 1 1 d . . . . .
H3A H 0.959209 0.373487 -0.259130 0.066 Uiso 1 1 calc R U . . .
O7W O -0.528(2) 0.6765(7) 0.8542(6) 0.129(4) Uani 1 1 d G . . . .
H7WA H -0.560769 0.643646 0.879435 0.194 Uiso 1 1 d G U . . .
H7WB H -0.603165 0.655185 0.814443 0.194 Uiso 1 1 d G U . . .
O15 O -0.0515(7) 0.7010(3) 0.5184(3) 0.0192(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O13 2.256(4) . ?
Mo1 O4 2.292(4) . ?
Mo1 O16 1.924(5) . ?
Mo1 O18 1.953(5) . ?
Mo1 O9 1.696(5) . ?
Mo1 O5 1.725(5) . ?
Mo4 O4 2.343(5) . ?
Mo4 O8 1.953(5) 2_577 ?
Mo4 O12 2.248(4) 2_577 ?
Mo4 O18 1.891(5) . ?
Mo4 O24 1.695(5) . ?
Mo4 O3 1.721(5) . ?
Mo6 O13 2.251(5) . ?
Mo6 O8 1.934(5) . ?
Mo6 O12 2.336(4) . ?
Mo6 O16 1.952(5) . ?
Mo6 O2 1.729(5) . ?
Mo6 O26 1.680(5) . ?
Mo3 O10 2.339(5) 2_566 ?
Mo3 O14 2.348(4) . ?
Mo3 O22 1.906(5) . ?
Mo3 O1 1.736(5) . ?
Mo3 O21 1.684(5) . ?
Mo3 O15 1.935(5) . ?
Mo2 O6 2.300(5) 2_566 ?
Mo2 O14 2.287(4) . ?
Mo2 O20 1.951(5) 2_566 ?
Mo2 O11 1.696(5) . ?
Mo2 O23 1.710(5) . ?
Mo2 O15 1.935(5) . ?
Mo5 O6 2.271(4) . ?
Mo5 O10 2.320(5) 2_566 ?
Mo5 O20 1.944(5) . ?
Mo5 O22 1.945(5) . ?
Mo5 O19 1.702(5) . ?
Mo5 O25 1.700(5) . ?
Zn1 O3 2.220(5) 2_677 ?
Zn1 O2W 2.062(5) . ?
Zn1 O2 2.022(5) . ?
Zn1 O1 2.125(5) . ?
Zn1 O1W 2.141(5) . ?
Zn1 N1 2.061(6) . ?
Cr1 O13 1.962(4) . ?
Cr1 O13 1.962(4) 2_577 ?
Cr1 O4 1.996(4) . ?
Cr1 O4 1.996(4) 2_577 ?
Cr1 O12 1.967(5) . ?
Cr1 O12 1.967(5) 2_577 ?
Cr2 O6 1.954(5) . ?
Cr2 O6 1.954(5) 2_566 ?
Cr2 O10 1.987(4) 2_566 ?
Cr2 O10 1.987(4) . ?
Cr2 O14 1.992(5) . ?
Cr2 O14 1.992(5) 2_566 ?
O13 H13 0.9800 . ?
O4 H4 0.9800 . ?
O6 H6 0.9800 . ?
O10 H10 0.9800 . ?
O12 H12 0.9800 . ?
O14 H14 0.9800 . ?
O2W H2WA 0.8578 . ?
O2W H2WB 0.8576 . ?
O1W H1WA 0.8493 . ?
O1W H1WB 0.8505 . ?
O17 C1 1.227(8) . ?
N1 C14 1.328(9) . ?
N1 C2 1.336(10) . ?
N4 H4A 0.8600 . ?
N4 C1 1.345(9) . ?
N4 C10 1.418(9) . ?
O3W H3WA 0.8504 . ?
O3W H3WB 0.8505 . ?
O4W H4WA 0.8505 . ?
O4W H4WB 0.8494 . ?
O7 C5 1.229(10) . ?
C1 C4 1.495(10) . ?
N2 H2 0.8600 . ?
N2 C12 1.419(9) . ?
N2 C5 1.319(10) . ?
C4 C16 1.385(10) . ?
C4 C13 1.390(10) . ?
C6 H6A 0.9300 . ?
C6 C8 1.391(10) . ?
C6 C7 1.397(10) . ?
O5W H5WA 0.8507 . ?
O5W H5WB 0.8500 . ?
C8 C20 1.534(10) . ?
C8 C22 1.373(11) . ?
C10 C18 1.379(10) . ?
C10 C7 1.395(10) . ?
O6W H6WA 0.8499 . ?
O6W H6WB 0.8509 . ?
C12 C24 1.373(11) . ?
C12 C19 1.382(11) . ?
C14 H14A 0.9300 . ?
C14 C13 1.377(10) . ?
C16 H16 0.9300 . ?
C16 C2 1.376(10) . ?
C18 H18 0.9300 . ?
C18 C22 1.377(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C25 1.520(10) . ?
C22 H22 0.9300 . ?
C24 H24 0.9300 . ?
C24 C17 1.374(11) . ?
N3 H3 0.8600 . ?
N3 C23 1.351(13) . ?
N3 C3 1.341(13) . ?
C25 C15 1.371(10) . ?
C25 C17 1.391(10) . ?
C13 H13A 0.9300 . ?
C7 H7 0.9300 . ?
C15 H15 0.9300 . ?
C15 C19 1.380(10) . ?
C2 H2A 0.9300 . ?
C17 H17 0.9300 . ?
C9 C5 1.504(12) . ?
C9 C21 1.365(12) . ?
C9 C11 1.386(12) . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
C21 C23 1.371(12) . ?
C11 H11 0.9300 . ?
C11 C3 1.331(12) . ?
C23 H23 0.9300 . ?
C3 H3A 0.9300 . ?
O7W H7WA 0.8494 . ?
O7W H7WB 0.8503 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Mo1 O4 71.13(15) . . ?
O16 Mo1 O13 72.93(18) . . ?
O16 Mo1 O4 84.21(18) . . ?
O16 Mo1 O18 150.49(19) . . ?
O18 Mo1 O13 83.49(18) . . ?
O18 Mo1 O4 71.31(17) . . ?
O9 Mo1 O13 90.3(2) . . ?
O9 Mo1 O4 158.7(2) . . ?
O9 Mo1 O16 100.7(2) . . ?
O9 Mo1 O18 96.8(2) . . ?
O9 Mo1 O5 105.7(2) . . ?
O5 Mo1 O13 162.7(2) . . ?
O5 Mo1 O4 94.2(2) . . ?
O5 Mo1 O16 97.1(2) . . ?
O5 Mo1 O18 100.7(2) . . ?
O8 Mo4 O4 80.40(18) 2_577 . ?
O8 Mo4 O12 71.65(17) 2_577 2_577 ?
O12 Mo4 O4 71.27(16) 2_577 . ?
O18 Mo4 O4 71.12(18) . . ?
O18 Mo4 O8 148.4(2) . 2_577 ?
O18 Mo4 O12 86.17(18) . 2_577 ?
O24 Mo4 O4 159.7(2) . . ?
O24 Mo4 O8 102.5(2) . 2_577 ?
O24 Mo4 O12 90.4(2) . 2_577 ?
O24 Mo4 O18 99.8(2) . . ?
O24 Mo4 O3 105.1(2) . . ?
O3 Mo4 O4 94.8(2) . . ?
O3 Mo4 O8 93.3(2) . 2_577 ?
O3 Mo4 O12 160.6(2) . 2_577 ?
O3 Mo4 O18 102.3(2) . . ?
O13 Mo6 O12 70.10(16) . . ?
O8 Mo6 O13 84.28(19) . . ?
O8 Mo6 O12 69.97(17) . . ?
O8 Mo6 O16 148.4(2) . . ?
O16 Mo6 O13 72.55(18) . . ?
O16 Mo6 O12 81.82(17) . . ?
O2 Mo6 O13 161.6(2) . . ?
O2 Mo6 O8 98.1(2) . . ?
O2 Mo6 O12 93.4(2) . . ?
O2 Mo6 O16 97.6(2) . . ?
O26 Mo6 O13 91.8(2) . . ?
O26 Mo6 O8 100.0(2) . . ?
O26 Mo6 O12 159.8(2) . . ?
O26 Mo6 O16 101.9(2) . . ?
O26 Mo6 O2 105.6(3) . . ?
O10 Mo3 O14 69.67(16) 2_566 . ?
O22 Mo3 O10 70.48(19) . 2_566 ?
O22 Mo3 O14 82.79(18) . . ?
O22 Mo3 O15 147.2(2) . . ?
O1 Mo3 O10 95.9(2) . 2_566 ?
O1 Mo3 O14 162.0(2) . . ?
O1 Mo3 O22 103.0(2) . . ?
O1 Mo3 O15 98.1(2) . . ?
O21 Mo3 O10 158.5(2) . 2_566 ?
O21 Mo3 O14 91.6(2) . . ?
O21 Mo3 O22 97.6(2) . . ?
O21 Mo3 O1 104.3(2) . . ?
O21 Mo3 O15 101.2(2) . . ?
O15 Mo3 O10 82.65(18) . 2_566 ?
O15 Mo3 O14 70.16(17) . . ?
O14 Mo2 O6 70.54(17) . 2_566 ?
O20 Mo2 O6 71.92(18) 2_566 2_566 ?
O20 Mo2 O14 83.42(18) 2_566 . ?
O11 Mo2 O6 90.2(2) . 2_566 ?
O11 Mo2 O14 157.8(2) . . ?
O11 Mo2 O20 101.5(2) . 2_566 ?
O11 Mo2 O23 105.6(3) . . ?
O11 Mo2 O15 96.6(2) . . ?
O23 Mo2 O6 161.2(2) . 2_566 ?
O23 Mo2 O14 95.5(2) . . ?
O23 Mo2 O20 94.5(2) . 2_566 ?
O23 Mo2 O15 102.8(2) . . ?
O15 Mo2 O6 85.08(18) . 2_566 ?
O15 Mo2 O14 71.52(18) . . ?
O15 Mo2 O20 150.6(2) . 2_566 ?
O6 Mo5 O10 70.52(16) . 2_566 ?
O20 Mo5 O6 72.69(19) . . ?
O20 Mo5 O10 83.54(19) . 2_566 ?
O20 Mo5 O22 149.8(2) . . ?
O22 Mo5 O6 84.20(19) . . ?
O22 Mo5 O10 70.29(19) . 2_566 ?
O19 Mo5 O6 162.6(2) . . ?
O19 Mo5 O10 94.6(2) . 2_566 ?
O19 Mo5 O20 97.3(2) . . ?
O19 Mo5 O22 99.6(2) . . ?
O25 Mo5 O6 91.0(2) . . ?
O25 Mo5 O10 158.7(2) . 2_566 ?
O25 Mo5 O20 101.5(3) . . ?
O25 Mo5 O22 98.1(3) . . ?
O25 Mo5 O19 105.2(3) . . ?
O2W Zn1 O3 83.83(19) . 2_677 ?
O2W Zn1 O1 86.1(2) . . ?
O2W Zn1 O1W 168.5(2) . . ?
O2 Zn1 O3 83.21(19) . 2_677 ?
O2 Zn1 O2W 89.1(2) . . ?
O2 Zn1 O1 97.8(2) . . ?
O2 Zn1 O1W 80.1(2) . . ?
O2 Zn1 N1 168.9(2) . . ?
O1 Zn1 O3 169.90(19) . 2_677 ?
O1 Zn1 O1W 99.4(2) . . ?
O1W Zn1 O3 90.7(2) . 2_677 ?
N1 Zn1 O3 90.9(2) . 2_677 ?
N1 Zn1 O2W 99.7(2) . . ?
N1 Zn1 O1 89.6(2) . . ?
N1 Zn1 O1W 90.5(2) . . ?
O13 Cr1 O13 180.0 2_577 . ?
O13 Cr1 O4 96.12(18) 2_577 . ?
O13 Cr1 O4 96.12(18) . 2_577 ?
O13 Cr1 O4 83.88(18) 2_577 2_577 ?
O13 Cr1 O4 83.88(18) . . ?
O13 Cr1 O12 95.74(18) 2_577 . ?
O13 Cr1 O12 84.26(18) 2_577 2_577 ?
O13 Cr1 O12 95.74(18) . 2_577 ?
O13 Cr1 O12 84.26(18) . . ?
O4 Cr1 O4 180.0 . 2_577 ?
O12 Cr1 O4 84.95(18) 2_577 . ?
O12 Cr1 O4 95.05(19) . . ?
O12 Cr1 O4 95.05(19) 2_577 2_577 ?
O12 Cr1 O4 84.95(18) . 2_577 ?
O12 Cr1 O12 180.0 . 2_577 ?
O6 Cr2 O6 180.0(3) . 2_566 ?
O6 Cr2 O10 95.45(19) . . ?
O6 Cr2 O10 84.55(19) 2_566 . ?
O6 Cr2 O10 95.45(19) 2_566 2_566 ?
O6 Cr2 O10 84.55(19) . 2_566 ?
O6 Cr2 O14 84.33(19) . 2_566 ?
O6 Cr2 O14 84.32(19) 2_566 . ?
O6 Cr2 O14 95.68(19) . . ?
O6 Cr2 O14 95.68(19) 2_566 2_566 ?
O10 Cr2 O10 180.0 2_566 . ?
O10 Cr2 O14 95.43(19) . . ?
O10 Cr2 O14 84.57(19) 2_566 . ?
O10 Cr2 O14 95.43(19) 2_566 2_566 ?
O10 Cr2 O14 84.57(19) . 2_566 ?
O14 Cr2 O14 180.0 2_566 . ?
Mo1 O13 H13 117.3 . . ?
Mo6 O13 Mo1 93.24(17) . . ?
Mo6 O13 H13 117.3 . . ?
Cr1 O13 Mo1 103.68(18) . . ?
Cr1 O13 Mo6 104.38(19) . . ?
Cr1 O13 H13 117.3 . . ?
Mo1 O4 Mo4 92.86(16) . . ?
Mo1 O4 H4 119.3 . . ?
Mo4 O4 H4 119.3 . . ?
Cr1 O4 Mo1 101.31(17) . . ?
Cr1 O4 Mo4 99.74(18) . . ?
Cr1 O4 H4 119.3 . . ?
Mo2 O6 H6 117.7 2_566 . ?
Mo5 O6 Mo2 93.22(17) . 2_566 ?
Mo5 O6 H6 117.7 . . ?
Cr2 O6 Mo2 103.0(2) . 2_566 ?
Cr2 O6 Mo5 103.9(2) . . ?
Cr2 O6 H6 117.7 . . ?
Mo6 O8 Mo4 119.1(2) . 2_577 ?
Mo3 O10 H10 118.5 2_566 . ?
Mo5 O10 Mo3 92.74(17) 2_566 2_566 ?
Mo5 O10 H10 118.5 2_566 . ?
Cr2 O10 Mo3 103.11(19) . 2_566 ?
Cr2 O10 Mo5 101.07(19) . 2_566 ?
Cr2 O10 H10 118.5 . . ?
Mo4 O12 Mo6 93.92(16) 2_577 . ?
Mo4 O12 H12 118.0 2_577 . ?
Mo6 O12 H12 118.0 . . ?
Cr1 O12 Mo4 104.0(2) . 2_577 ?
Cr1 O12 Mo6 101.22(18) . . ?
Cr1 O12 H12 118.0 . . ?
Mo3 O14 H14 118.2 . . ?
Mo2 O14 Mo3 93.24(16) . . ?
Mo2 O14 H14 118.2 . . ?
Cr2 O14 Mo3 102.65(19) . . ?
Cr2 O14 Mo2 102.2(2) . . ?
Cr2 O14 H14 118.2 . . ?
Mo1 O16 Mo6 115.4(2) . . ?
Mo4 O18 Mo1 121.8(2) . . ?
Mo5 O20 Mo2 117.0(2) . 2_566 ?
Mo3 O22 Mo5 122.2(3) . . ?
Mo4 O3 Zn1 147.9(3) . 2_677 ?
Zn1 O2W H2WA 109.7 . . ?
Zn1 O2W H2WB 109.6 . . ?
H2WA O2W H2WB 104.1 . . ?
Mo6 O2 Zn1 157.2(3) . . ?
Mo3 O1 Zn1 159.4(3) . . ?
Zn1 O1W H1WA 127.9 . . ?
Zn1 O1W H1WB 125.9 . . ?
H1WA O1W H1WB 104.5 . . ?
C14 N1 Zn1 119.6(5) . . ?
C14 N1 C2 117.3(7) . . ?
C2 N1 Zn1 122.9(5) . . ?
C1 N4 H4A 114.8 . . ?
C1 N4 C10 130.4(7) . . ?
C10 N4 H4A 114.8 . . ?
H3WA O3W H3WB 109.4 . . ?
H4WA O4W H4WB 104.5 . . ?
O17 C1 N4 125.1(7) . . ?
O17 C1 C4 120.8(7) . . ?
N4 C1 C4 114.1(6) . . ?
C12 N2 H2 116.9 . . ?
C5 N2 H2 116.9 . . ?
C5 N2 C12 126.3(7) . . ?
C16 C4 C1 120.3(6) . . ?
C16 C4 C13 117.8(7) . . ?
C13 C4 C1 121.9(7) . . ?
C8 C6 H6A 119.3 . . ?
C8 C6 C7 121.3(7) . . ?
C7 C6 H6A 119.3 . . ?
H5WA O5W H5WB 104.5 . . ?
C6 C8 C20 121.9(7) . . ?
C22 C8 C6 118.5(7) . . ?
C22 C8 C20 119.5(7) . . ?
C18 C10 N4 116.1(7) . . ?
C18 C10 C7 120.0(7) . . ?
C7 C10 N4 123.8(7) . . ?
H6WA O6W H6WB 109.5 . . ?
C24 C12 N2 119.3(7) . . ?
C24 C12 C19 119.4(7) . . ?
C19 C12 N2 121.3(8) . . ?
N1 C14 H14A 118.5 . . ?
N1 C14 C13 123.0(7) . . ?
C13 C14 H14A 118.5 . . ?
C4 C16 H16 120.7 . . ?
C2 C16 C4 118.6(7) . . ?
C2 C16 H16 120.7 . . ?
C10 C18 H18 119.8 . . ?
C22 C18 C10 120.4(7) . . ?
C22 C18 H18 119.8 . . ?
C8 C20 H20A 109.5 . . ?
C8 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C25 C20 C8 110.8(6) . . ?
C25 C20 H20A 109.5 . . ?
C25 C20 H20B 109.5 . . ?
C8 C22 C18 121.3(7) . . ?
C8 C22 H22 119.4 . . ?
C18 C22 H22 119.4 . . ?
C12 C24 H24 119.8 . . ?
C12 C24 C17 120.5(8) . . ?
C17 C24 H24 119.8 . . ?
C23 N3 H3 119.0 . . ?
C3 N3 H3 119.0 . . ?
C3 N3 C23 121.9(9) . . ?
C15 C25 C20 120.2(7) . . ?
C15 C25 C17 117.5(7) . . ?
C17 C25 C20 122.1(7) . . ?
C4 C13 H13A 120.3 . . ?
C14 C13 C4 119.4(7) . . ?
C14 C13 H13A 120.3 . . ?
C6 C7 H7 120.7 . . ?
C10 C7 C6 118.6(7) . . ?
C10 C7 H7 120.7 . . ?
C25 C15 H15 119.0 . . ?
C25 C15 C19 122.1(8) . . ?
C19 C15 H15 119.0 . . ?
N1 C2 C16 123.8(7) . . ?
N1 C2 H2A 118.1 . . ?
C16 C2 H2A 118.1 . . ?
C24 C17 C25 121.1(8) . . ?
C24 C17 H17 119.5 . . ?
C25 C17 H17 119.5 . . ?
C21 C9 C5 124.1(9) . . ?
C21 C9 C11 118.5(9) . . ?
C11 C9 C5 117.3(8) . . ?
C12 C19 H19 120.3 . . ?
C15 C19 C12 119.4(8) . . ?
C15 C19 H19 120.3 . . ?
O7 C5 N2 124.8(8) . . ?
O7 C5 C9 118.1(8) . . ?
N2 C5 C9 117.1(8) . . ?
C9 C21 H21 120.3 . . ?
C9 C21 C23 119.4(9) . . ?
C23 C21 H21 120.3 . . ?
C9 C11 H11 119.2 . . ?
C3 C11 C9 121.5(10) . . ?
C3 C11 H11 119.2 . . ?
N3 C23 C21 119.5(9) . . ?
N3 C23 H23 120.3 . . ?
C21 C23 H23 120.3 . . ?
N3 C3 H3A 120.5 . . ?
C11 C3 N3 119.1(10) . . ?
C11 C3 H3A 120.5 . . ?
H7WA O7W H7WB 104.5 . . ?
Mo3 O15 Mo2 121.0(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
Zn1 N1 C14 C13 175.0(5) . . . . ?
Zn1 N1 C2 C16 -176.5(6) . . . . ?
O13 Mo6 O2 Zn1 145.2(6) . . . . ?
O4 Mo4 O18 Mo1 15.6(2) . . . . ?
O4 Mo4 O3 Zn1 96.4(5) . . . 2_677 ?
O8 Mo4 O18 Mo1 42.4(5) 2_577 . . . ?
O8 Mo4 O3 Zn1 15.7(5) 2_577 . . 2_677 ?
O8 Mo6 O2 Zn1 -118.4(7) . . . . ?
O10 Mo3 O1 Zn1 -137.4(8) 2_566 . . . ?
O12 Mo4 O18 Mo1 87.1(3) 2_577 . . . ?
O12 Mo4 O3 Zn1 53.6(10) 2_577 . . 2_677 ?
O12 Mo6 O2 Zn1 171.4(7) . . . . ?
O14 Mo3 O1 Zn1 -173.1(5) . . . . ?
O16 Mo6 O2 Zn1 89.2(7) . . . . ?
O18 Mo4 O3 Zn1 168.1(5) . . . 2_677 ?
O22 Mo3 O1 Zn1 -66.2(9) . . . . ?
O24 Mo4 O18 Mo1 176.8(3) . . . . ?
O24 Mo4 O3 Zn1 -88.1(5) . . . 2_677 ?
O3 Mo4 O18 Mo1 -75.3(3) . . . . ?
O17 C1 C4 C16 34.7(10) . . . . ?
O17 C1 C4 C13 -143.8(7) . . . . ?
O21 Mo3 O1 Zn1 35.3(9) . . . . ?
O26 Mo6 O2 Zn1 -15.5(8) . . . . ?
N1 C14 C13 C4 1.8(11) . . . . ?
N4 C1 C4 C16 -147.4(7) . . . . ?
N4 C1 C4 C13 34.1(9) . . . . ?
N4 C10 C18 C22 -174.6(7) . . . . ?
N4 C10 C7 C6 174.2(7) . . . . ?
C1 N4 C10 C18 -176.8(7) . . . . ?
C1 N4 C10 C7 7.6(12) . . . . ?
C1 C4 C16 C2 -180.0(7) . . . . ?
C1 C4 C13 C14 178.5(6) . . . . ?
N2 C12 C24 C17 -179.1(7) . . . . ?
N2 C12 C19 C15 177.5(8) . . . . ?
C4 C16 C2 N1 1.4(12) . . . . ?
C6 C8 C20 C25 -99.4(8) . . . . ?
C6 C8 C22 C18 -1.9(11) . . . . ?
C8 C6 C7 C10 -0.4(11) . . . . ?
C8 C20 C25 C15 94.2(9) . . . . ?
C8 C20 C25 C17 -80.4(9) . . . . ?
C10 N4 C1 O17 3.0(12) . . . . ?
C10 N4 C1 C4 -174.8(7) . . . . ?
C10 C18 C22 C8 0.4(12) . . . . ?
C12 N2 C5 O7 -0.6(15) . . . . ?
C12 N2 C5 C9 -179.5(7) . . . . ?
C12 C24 C17 C25 0.3(13) . . . . ?
C14 N1 C2 C16 0.3(12) . . . . ?
C16 C4 C13 C14 -0.1(10) . . . . ?
C18 C10 C7 C6 -1.2(11) . . . . ?
C20 C8 C22 C18 -178.0(7) . . . . ?
C20 C25 C15 C19 -176.8(8) . . . . ?
C20 C25 C17 C24 175.1(7) . . . . ?
C22 C8 C20 C25 76.6(9) . . . . ?
C24 C12 C19 C15 -2.2(13) . . . . ?
C25 C15 C19 C12 3.0(14) . . . . ?
C13 C4 C16 C2 -1.4(10) . . . . ?
C7 C6 C8 C20 177.9(7) . . . . ?
C7 C6 C8 C22 1.9(11) . . . . ?
C7 C10 C18 C22 1.2(12) . . . . ?
C15 C25 C17 C24 0.4(12) . . . . ?
C2 N1 C14 C13 -1.9(11) . . . . ?
C17 C25 C15 C19 -2.0(13) . . . . ?
C9 C21 C23 N3 0.6(15) . . . . ?
C9 C11 C3 N3 2.2(16) . . . . ?
C19 C12 C24 C17 0.6(13) . . . . ?
C5 N2 C12 C24 -152.3(9) . . . . ?
C5 N2 C12 C19 28.0(13) . . . . ?
C5 C9 C21 C23 -177.8(9) . . . . ?
C5 C9 C11 C3 176.5(9) . . . . ?
C21 C9 C5 O7 152.0(10) . . . . ?
C21 C9 C5 N2 -29.0(13) . . . . ?
C21 C9 C11 C3 -1.6(15) . . . . ?
C11 C9 C5 O7 -25.9(13) . . . . ?
C11 C9 C5 N2 153.0(9) . . . . ?
C11 C9 C21 C23 0.2(14) . . . . ?
C23 N3 C3 C11 -1.4(16) . . . . ?
C3 N3 C23 C21 0.0(15) . . . . ?
O15 Mo3 O1 Zn1 139.2(8) . . . . ?

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 2082225'
loop_
_audit_author_name
_audit_author_address
'Jianxin Ma'
;Bohai university
China
;
_audit_update_record             
;
2021-05-07 deposited with the CCDC.	2021-08-08 downloaded from the CCDC.
;
_audit_creation_date             2021-01-14
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H30 Co Cr Mo6 N4 O28, 5(H2 O)'
_chemical_formula_sum            'C25 H40 Co Cr Mo6 N4 O33'
_chemical_formula_weight         1611.18
_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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.0857(16)
_cell_length_b                   16.920(4)
_cell_length_c                   19.487(5)
_cell_angle_alpha                104.599(5)
_cell_angle_beta                 96.239(5)
_cell_angle_gamma                99.634(5)
_cell_volume                     2200.9(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2573
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.367
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.431
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1570
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16288
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.198
_diffrn_reflns_theta_min         1.891
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_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                7443
_reflns_number_total             10769
_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+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         1.234
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         10769
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      0.999
_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] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.1021
_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) groups, All O(H,H) groups
2. Restrained distances
 H6WA-H17
 2.5 with sigma of 0.04
 H6WB-H17
 2.5 with sigma of 0.04
 H4WA-H21A
 2.5 with sigma of 0.04
 H6WA-H21A
 2.5 with sigma of 0.04
 H5WB-H4WB
 2.5 with sigma of 0.04
 Co1-H1WA \\sim Co1-H1WB
 with sigma of 0.02
 Co1-H2WA \\sim Co1-H2WB
 with sigma of 0.02
3.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O5W(H5WA,H5WB), O4W(H4WA,H4WB), O6W(H6WA,
 H6WB), O3W(H3WA,H3WB), O21(H21A,H21B)
3.b Ternary CH refined with riding coordinates:
 O17(H17), O8(H8), O10(H10), O12(H12), O14(H14), O20(H20)
3.c Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B)
3.d Aromatic/amide H refined with riding coordinates:
 N4(H4), C4(H4A), C6(H6), C14(H14A), C16(H16), C18(H18), C20(H20A), N3(H3),
 C22(H22), C25(H25), C15(H15), C2(H2), C9(H9), C19(H19), C5(H5), C21(H21),
 C11(H11), C3(H3A)
;
_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 0.12860(7) 0.87405(3) 0.85934(3) 0.01407(11) Uani 1 1 d . . . . .
Mo4 Mo 0.29385(7) 0.87201(3) 1.02258(3) 0.01362(11) Uani 1 1 d . . . . .
Mo6 Mo -0.14382(7) 1.01195(3) 0.83551(3) 0.01350(11) Uani 1 1 d . . . . .
Mo3 Mo 0.03124(7) 0.69349(3) 0.61288(3) 0.01558(12) Uani 1 1 d . . . . .
Mo2 Mo 0.30622(7) 0.56225(3) 0.65422(3) 0.01842(12) Uani 1 1 d . . . . .
Mo5 Mo -0.27283(7) 0.62753(3) 0.45493(3) 0.01748(12) Uani 1 1 d . . . . .
Co1 Co 0.40634(11) 0.88840(5) 0.71089(4) 0.01504(17) Uani 1 1 d D . . . .
Cr1 Cr 0.000000 1.000000 1.000000 0.0114(3) Uani 1 2 d S . P . .
Cr2 Cr 0.000000 0.500000 0.500000 0.0146(3) Uani 1 2 d S . P . .
O17 O 0.0101(5) 0.8820(2) 0.96272(19) 0.0129(8) Uani 1 1 d . . . . .
H17 H -0.105525 0.840607 0.961869 0.019 Uiso 1 1 calc DR U . . .
O4 O -0.1174(5) 0.8966(2) 0.8257(2) 0.0158(9) Uani 1 1 d . . . . .
O6 O -0.0449(6) 0.7019(2) 0.5165(2) 0.0193(9) Uani 1 1 d . . . . .
O8 O 0.1122(5) 1.0124(2) 0.91397(18) 0.0121(8) Uani 1 1 d . . . . .
H8 H 0.228684 1.055692 0.920572 0.018 Uiso 1 1 calc R U . . .
O10 O 0.2531(5) 1.0064(2) 1.05902(19) 0.0139(8) Uani 1 1 d . . . . .
H10 H 0.361727 1.052174 1.062317 0.021 Uiso 1 1 calc R U . . .
O12 O 0.1794(5) 0.4310(2) 0.4560(2) 0.0171(9) Uani 1 1 d . . . . .
H12 H 0.280412 0.456898 0.433299 0.026 Uiso 1 1 calc R U . . .
O14 O 0.0635(5) 0.4591(2) 0.5831(2) 0.0160(8) Uani 1 1 d . . . . .
H14 H -0.043801 0.437658 0.605504 0.024 Uiso 1 1 calc R U . . .
O16 O 0.3495(5) 0.8995(2) 0.9355(2) 0.0170(9) Uani 1 1 d . . . . .
O18 O -0.1485(5) 1.1171(2) 0.8960(2) 0.0163(9) Uani 1 1 d . . . . .
O20 O 0.2061(6) 0.5991(2) 0.5511(2) 0.0182(9) Uani 1 1 d . . . . .
H20 H 0.304498 0.619384 0.524537 0.027 Uiso 1 1 calc R U . . .
O1W O 0.5460(6) 0.8062(2) 0.7476(2) 0.0249(10) Uani 1 1 d G . . . .
H1WA H 0.658702 0.820196 0.772406 0.037 Uiso 1 1 d DG U . . .
H1WB H 0.538330 0.756112 0.723449 0.037 Uiso 1 1 d DG U . . .
O2 O -0.3727(6) 0.9826(2) 0.7848(2) 0.0195(9) Uani 1 1 d . . . . .
O7 O 0.2552(6) 0.8991(3) 0.7945(2) 0.0235(10) Uani 1 1 d . . . . .
O28 O 0.0062(6) 1.0417(3) 0.7796(2) 0.0232(10) Uani 1 1 d . . . . .
O30 O 0.0726(6) 0.7691(2) 0.8363(2) 0.0271(11) Uani 1 1 d . . . . .
O32 O 0.4254(6) 0.4851(2) 0.5898(2) 0.0214(9) Uani 1 1 d . . . . .
O26 O 0.5270(6) 0.8953(3) 1.0669(2) 0.0221(9) Uani 1 1 d . . . . .
O1 O 0.2206(6) 0.7799(2) 0.6407(2) 0.0239(10) Uani 1 1 d . . . . .
O9 O 0.0990(6) 0.6240(2) 0.6710(2) 0.0187(9) Uani 1 1 d . . . . .
O19 O 0.2308(6) 0.7667(2) 0.9929(2) 0.0229(10) Uani 1 1 d . . . . .
O5 O -0.4577(6) 0.6647(3) 0.4928(2) 0.0293(11) Uani 1 1 d . . . . .
O2W O 0.2552(7) 0.9790(3) 0.6887(2) 0.0268(10) Uani 1 1 d G . . . .
H2WA H 0.249918 0.997867 0.652215 0.040 Uiso 1 1 d DG U . . .
H2WB H 0.181109 1.003186 0.714519 0.040 Uiso 1 1 d DG U . . .
O11 O 0.5014(6) 0.6421(3) 0.6803(2) 0.0306(11) Uani 1 1 d . . . . .
O23 O -0.2549(6) 0.6652(3) 0.3817(2) 0.0252(10) Uani 1 1 d . . . . .
O3 O -0.1491(6) 0.7268(3) 0.6543(2) 0.0271(10) Uani 1 1 d . . . . .
O25 O 0.8595(6) 0.9428(3) 0.4138(2) 0.0301(11) Uani 1 1 d . . . . .
O13 O 0.2954(7) 0.5195(3) 0.7240(2) 0.0305(11) Uani 1 1 d . . . . .
N1 N 0.5622(7) 0.8962(3) 0.6267(3) 0.0199(11) Uani 1 1 d . . . . .
O5W O -0.2263(7) 0.4479(3) 0.6606(3) 0.0412(13) Uani 1 1 d G . . . .
H5WA H -0.329144 0.455926 0.638772 0.062 Uiso 1 1 d G U . . .
H5WB H -0.200245 0.486735 0.699691 0.062 Uiso 1 1 d DG U . . .
N4 N 1.0021(7) 0.8429(3) 0.4452(3) 0.0225(12) Uani 1 1 d . . . . .
H4 H 0.995028 0.811073 0.473373 0.027 Uiso 1 1 calc R U . . .
C1 C 0.8806(8) 0.8968(4) 0.4528(3) 0.0182(13) Uani 1 1 d . . . . .
C4 C 1.3369(9) 0.8664(4) 0.3130(3) 0.0228(14) Uani 1 1 d . . . . .
H4A H 1.370746 0.900545 0.283780 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7440(9) 0.8846(4) 0.6319(3) 0.0203(13) Uani 1 1 d . . . . .
H6 H 0.801940 0.877409 0.674465 0.024 Uiso 1 1 calc R U . . .
C8 C 1.4331(8) 0.8010(4) 0.3144(3) 0.0186(13) Uani 1 1 d . . . . .
C10 C 0.7713(8) 0.8952(3) 0.5136(3) 0.0173(13) Uani 1 1 d . . . . .
C12 C 1.1394(8) 0.8305(4) 0.3981(3) 0.0182(13) Uani 1 1 d . . . . .
C14 C 0.8478(9) 0.8828(4) 0.5767(3) 0.0202(13) Uani 1 1 d . . . . .
H14A H 0.973126 0.872947 0.582024 0.024 Uiso 1 1 calc R U . . .
O4W O -0.1396(11) 0.5893(3) 0.7756(4) 0.071(2) Uani 1 1 d G . . . .
H4WA H -0.216865 0.604584 0.804269 0.106 Uiso 1 1 d DG U . . .
H4WB H -0.089764 0.633397 0.765501 0.106 Uiso 1 1 d DG U . . .
N2 N 1.0037(8) 0.2975(4) -0.2232(3) 0.0377(15) Uani 1 1 d . . . . .
C16 C 0.5841(9) 0.9105(4) 0.5078(3) 0.0241(14) Uani 1 1 d . . . . .
H16 H 0.527721 0.921232 0.466660 0.029 Uiso 1 1 calc R U . . .
O6W O -0.2692(9) 0.7636(4) 0.9634(4) 0.070(2) Uani 1 1 d G . . . .
H6WA H -0.381470 0.758805 0.940564 0.105 Uiso 1 1 d DG U . . .
H6WB H -0.257950 0.717604 0.971716 0.105 Uiso 1 1 d DG U . . .
C18 C 1.1905(9) 0.8820(4) 0.3547(3) 0.0201(13) Uani 1 1 d . . . . .
H18 H 1.128634 0.926024 0.353298 0.024 Uiso 1 1 calc R U . . .
C20 C 1.2325(9) 0.7649(4) 0.4000(3) 0.0234(14) Uani 1 1 d . . . . .
H20A H 1.197498 0.730247 0.428730 0.028 Uiso 1 1 calc R U . . .
N3 N 1.2673(8) 0.5265(4) 0.0027(4) 0.0431(17) Uani 1 1 d . . . . .
H3 H 1.246559 0.547155 -0.032771 0.052 Uiso 1 1 calc R U . . .
C22 C 1.3782(9) 0.7515(4) 0.3589(3) 0.0232(14) Uani 1 1 d . . . . .
H22 H 1.441130 0.707942 0.361186 0.028 Uiso 1 1 calc R U . . .
O15 O 1.2343(11) 0.4075(4) 0.0346(3) 0.072(2) Uani 1 1 d . . . . .
O3W O 0.1794(12) 0.6134(4) 0.8913(4) 0.083(2) Uani 1 1 d G . . . .
H3WA H 0.205704 0.666394 0.904349 0.125 Uiso 1 1 d G U . . .
H3WB H 0.063916 0.600479 0.898914 0.125 Uiso 1 1 d G U . . .
C24 C 1.5849(9) 0.7824(4) 0.2681(3) 0.0263(15) Uani 1 1 d . . . . .
H24A H 1.688360 0.766547 0.295246 0.032 Uiso 1 1 calc R U . . .
H24B H 1.639815 0.832538 0.255856 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4835(9) 0.9092(4) 0.5650(3) 0.0267(15) Uani 1 1 d . . . . .
H25 H 0.356853 0.917692 0.560685 0.032 Uiso 1 1 calc R U . . .
C13 C 1.5047(9) 0.7123(4) 0.1988(3) 0.0246(15) Uani 1 1 d . . . . .
C7 C 1.3493(10) 0.5860(4) 0.0716(4) 0.0343(17) Uani 1 1 d . . . . .
C15 C 1.1744(11) 0.4251(4) -0.1482(4) 0.0382(19) Uani 1 1 d . . . . .
H15 H 1.242801 0.479051 -0.141931 0.046 Uiso 1 1 calc R U . . .
C2 C 1.4172(12) 0.6322(4) 0.1989(4) 0.043(2) Uani 1 1 d . . . . .
H2 H 1.411096 0.620249 0.242701 0.051 Uiso 1 1 calc R U . . .
C17 C 1.1435(10) 0.3976(5) -0.0889(4) 0.0348(18) Uani 1 1 d . . . . .
C9 C 1.4395(10) 0.6640(4) 0.0690(4) 0.0352(17) Uani 1 1 d . . . . .
H9 H 1.451140 0.674533 0.024922 0.042 Uiso 1 1 calc R U . . .
C19 C 1.3386(11) 0.5694(5) 0.1361(4) 0.041(2) Uani 1 1 d . . . . .
H19 H 1.279650 0.516814 0.138147 0.050 Uiso 1 1 calc R U . . .
C5 C 0.9726(11) 0.2686(5) -0.1696(5) 0.043(2) Uani 1 1 d . . . . .
H5 H 0.903697 0.214329 -0.177875 0.052 Uiso 1 1 calc R U . . .
C21 C 1.0393(11) 0.3165(5) -0.1007(4) 0.0431(19) Uani 1 1 d . . . . .
H21 H 1.015634 0.295243 -0.062111 0.052 Uiso 1 1 calc R U . . .
C11 C 1.5136(10) 0.7276(4) 0.1331(3) 0.0290(15) Uani 1 1 d . . . . .
H11 H 1.569288 0.780607 0.130934 0.035 Uiso 1 1 calc R U . . .
C23 C 1.2219(11) 0.4466(5) -0.0117(4) 0.043(2) Uani 1 1 d . . . . .
C3 C 1.1055(11) 0.3739(5) -0.2170(4) 0.0422(19) Uani 1 1 d . . . . .
H3A H 1.128834 0.391825 -0.257211 0.051 Uiso 1 1 calc R U . . .
O21 O -0.479(2) 0.6774(8) 0.8426(5) 0.217(7) Uani 1 1 d G . . . .
H21A H -0.528097 0.628766 0.844653 0.325 Uiso 1 1 d DG U . . .
H21B H -0.514915 0.676974 0.799370 0.325 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O17 2.247(4) . ?
Mo1 O4 1.927(4) . ?
Mo1 O8 2.343(4) . ?
Mo1 O16 1.946(4) . ?
Mo1 O7 1.723(4) . ?
Mo1 O30 1.684(4) . ?
Mo4 O17 2.266(4) . ?
Mo4 O10 2.283(4) . ?
Mo4 O16 1.932(4) . ?
Mo4 O18 1.970(4) 2_577 ?
Mo4 O26 1.712(4) . ?
Mo4 O19 1.694(4) . ?
Mo6 O4 1.955(4) . ?
Mo6 O8 2.239(4) . ?
Mo6 O10 2.347(4) 2_577 ?
Mo6 O18 1.879(4) . ?
Mo6 O2 1.728(4) . ?
Mo6 O28 1.709(4) . ?
Mo3 O6 1.944(4) . ?
Mo3 O12 2.357(4) 2_566 ?
Mo3 O20 2.356(4) . ?
Mo3 O1 1.738(4) . ?
Mo3 O9 1.907(4) . ?
Mo3 O3 1.684(4) . ?
Mo2 O14 2.277(4) . ?
Mo2 O20 2.323(4) . ?
Mo2 O32 1.941(4) . ?
Mo2 O9 1.950(4) . ?
Mo2 O11 1.695(4) . ?
Mo2 O13 1.698(5) . ?
Mo5 O6 1.941(4) . ?
Mo5 O12 2.296(4) 2_566 ?
Mo5 O14 2.306(4) 2_566 ?
Mo5 O32 1.956(4) 2_566 ?
Mo5 O5 1.705(4) . ?
Mo5 O23 1.713(4) . ?
Co1 O1W 2.057(4) . ?
Co1 O2 2.141(4) 1_655 ?
Co1 O7 2.032(4) . ?
Co1 O1 2.123(4) . ?
Co1 O2W 2.113(4) . ?
Co1 N1 2.093(5) . ?
Cr1 O17 1.962(4) 2_577 ?
Cr1 O17 1.962(4) . ?
Cr1 O8 1.974(4) 2_577 ?
Cr1 O8 1.975(4) . ?
Cr1 O10 1.994(4) . ?
Cr1 O10 1.994(4) 2_577 ?
Cr2 O12 1.985(4) . ?
Cr2 O12 1.985(4) 2_566 ?
Cr2 O14 1.953(4) . ?
Cr2 O14 1.953(4) 2_566 ?
Cr2 O20 1.989(4) 2_566 ?
Cr2 O20 1.989(4) . ?
O17 H17 0.9800 . ?
O8 H8 0.9800 . ?
O10 H10 0.9800 . ?
O12 H12 0.9800 . ?
O14 H14 0.9800 . ?
O20 H20 0.9800 . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8494 . ?
O2W H2WA 0.8495 . ?
O2W H2WB 0.8494 . ?
O25 C1 1.233(7) . ?
N1 C6 1.332(7) . ?
N1 C25 1.355(8) . ?
O5W H5WA 0.8512 . ?
O5W H5WB 0.8503 . ?
N4 H4 0.8600 . ?
N4 C1 1.348(7) . ?
N4 C12 1.413(7) . ?
C1 C10 1.489(8) . ?
C4 H4A 0.9300 . ?
C4 C8 1.398(8) . ?
C4 C18 1.403(8) . ?
C6 H6 0.9300 . ?
C6 C14 1.365(8) . ?
C8 C22 1.392(8) . ?
C8 C24 1.500(8) . ?
C10 C14 1.368(8) . ?
C10 C16 1.391(8) . ?
C12 C18 1.393(8) . ?
C12 C20 1.388(8) . ?
C14 H14A 0.9300 . ?
O4W H4WA 0.8484 . ?
O4W H4WB 0.8498 . ?
N2 C5 1.284(10) . ?
N2 C3 1.340(9) . ?
C16 H16 0.9300 . ?
C16 C25 1.388(8) . ?
O6W H6WA 0.8489 . ?
O6W H6WB 0.8480 . ?
C18 H18 0.9300 . ?
C20 H20A 0.9300 . ?
C20 C22 1.388(8) . ?
N3 H3 0.8600 . ?
N3 C7 1.452(9) . ?
N3 C23 1.285(9) . ?
C22 H22 0.9300 . ?
O15 C23 1.250(10) . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C13 1.534(8) . ?
C25 H25 0.9300 . ?
C13 C2 1.393(9) . ?
C13 C11 1.375(9) . ?
C7 C9 1.383(10) . ?
C7 C19 1.362(10) . ?
C15 H15 0.9300 . ?
C15 C17 1.375(10) . ?
C15 C3 1.385(9) . ?
C2 H2 0.9300 . ?
C2 C19 1.391(9) . ?
C17 C21 1.395(10) . ?
C17 C23 1.515(10) . ?
C9 H9 0.9300 . ?
C9 C11 1.409(9) . ?
C19 H19 0.9300 . ?
C5 H5 0.9300 . ?
C5 C21 1.368(10) . ?
C21 H21 0.9300 . ?
C11 H11 0.9300 . ?
C3 H3A 0.9300 . ?
O21 H21A 0.8503 . ?
O21 H21B 0.8502 . ?

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
O17 Mo1 O8 70.18(13) . . ?
O4 Mo1 O17 84.21(15) . . ?
O4 Mo1 O8 69.70(14) . . ?
O4 Mo1 O16 148.30(15) . . ?
O16 Mo1 O17 72.95(15) . . ?
O16 Mo1 O8 81.84(14) . . ?
O7 Mo1 O17 162.18(16) . . ?
O7 Mo1 O4 98.48(18) . . ?
O7 Mo1 O8 94.10(17) . . ?
O7 Mo1 O16 97.14(18) . . ?
O30 Mo1 O17 91.31(18) . . ?
O30 Mo1 O4 99.73(19) . . ?
O30 Mo1 O8 159.12(18) . . ?
O30 Mo1 O16 102.41(19) . . ?
O30 Mo1 O7 105.5(2) . . ?
O17 Mo4 O10 71.20(13) . . ?
O16 Mo4 O17 72.75(15) . . ?
O16 Mo4 O10 84.57(15) . . ?
O16 Mo4 O18 150.38(16) . 2_577 ?
O18 Mo4 O17 82.98(15) 2_577 . ?
O18 Mo4 O10 71.46(14) 2_577 . ?
O26 Mo4 O17 162.49(17) . . ?
O26 Mo4 O10 93.58(17) . . ?
O26 Mo4 O16 97.83(18) . . ?
O26 Mo4 O18 100.73(18) . 2_577 ?
O19 Mo4 O17 89.96(17) . . ?
O19 Mo4 O10 157.99(17) . . ?
O19 Mo4 O16 100.99(18) . . ?
O19 Mo4 O18 95.61(18) . 2_577 ?
O19 Mo4 O26 106.6(2) . . ?
O4 Mo6 O8 71.59(14) . . ?
O4 Mo6 O10 80.43(14) . 2_577 ?
O8 Mo6 O10 71.48(13) . 2_577 ?
O18 Mo6 O4 148.46(16) . . ?
O18 Mo6 O8 85.88(15) . . ?
O18 Mo6 O10 71.45(15) . 2_577 ?
O2 Mo6 O4 93.09(17) . . ?
O2 Mo6 O8 160.36(17) . . ?
O2 Mo6 O10 94.35(16) . 2_577 ?
O2 Mo6 O18 102.81(17) . . ?
O28 Mo6 O4 102.31(18) . . ?
O28 Mo6 O8 90.63(17) . . ?
O28 Mo6 O10 160.24(16) . 2_577 ?
O28 Mo6 O18 99.66(18) . . ?
O28 Mo6 O2 104.96(19) . . ?
O6 Mo3 O12 70.38(15) . 2_566 ?
O6 Mo3 O20 81.71(15) . . ?
O20 Mo3 O12 69.16(13) . 2_566 ?
O1 Mo3 O6 97.73(18) . . ?
O1 Mo3 O12 162.57(17) . 2_566 ?
O1 Mo3 O20 97.11(17) . . ?
O1 Mo3 O9 103.36(18) . . ?
O9 Mo3 O6 146.85(15) . . ?
O9 Mo3 O12 82.67(15) . 2_566 ?
O9 Mo3 O20 70.62(15) . . ?
O3 Mo3 O6 101.3(2) . . ?
O3 Mo3 O12 91.58(17) . 2_566 ?
O3 Mo3 O20 158.51(18) . . ?
O3 Mo3 O1 103.5(2) . . ?
O3 Mo3 O9 98.4(2) . . ?
O14 Mo2 O20 70.78(13) . . ?
O32 Mo2 O14 72.60(15) . . ?
O32 Mo2 O20 83.77(15) . . ?
O32 Mo2 O9 149.96(16) . . ?
O9 Mo2 O14 83.95(15) . . ?
O9 Mo2 O20 70.71(15) . . ?
O11 Mo2 O14 161.04(19) . . ?
O11 Mo2 O20 92.87(19) . . ?
O11 Mo2 O32 96.74(19) . . ?
O11 Mo2 O9 100.01(19) . . ?
O11 Mo2 O13 105.7(2) . . ?
O13 Mo2 O14 91.98(18) . . ?
O13 Mo2 O20 159.76(19) . . ?
O13 Mo2 O32 101.53(19) . . ?
O13 Mo2 O9 97.69(19) . . ?
O6 Mo5 O12 71.81(15) . 2_566 ?
O6 Mo5 O14 85.37(15) . 2_566 ?
O6 Mo5 O32 150.33(17) . 2_566 ?
O12 Mo5 O14 70.27(13) 2_566 2_566 ?
O32 Mo5 O12 82.66(15) 2_566 2_566 ?
O32 Mo5 O14 71.68(15) 2_566 2_566 ?
O5 Mo5 O6 102.50(18) . . ?
O5 Mo5 O12 95.74(19) . 2_566 ?
O5 Mo5 O14 161.23(19) . 2_566 ?
O5 Mo5 O32 94.69(18) . 2_566 ?
O5 Mo5 O23 105.9(2) . . ?
O23 Mo5 O6 97.10(19) . . ?
O23 Mo5 O12 157.52(17) . 2_566 ?
O23 Mo5 O14 89.77(17) . 2_566 ?
O23 Mo5 O32 101.24(19) . 2_566 ?
O1W Co1 O2 84.70(16) . 1_655 ?
O1W Co1 O1 85.16(16) . . ?
O1W Co1 O2W 171.64(17) . . ?
O1W Co1 N1 97.2(2) . . ?
O7 Co1 O1W 89.71(18) . . ?
O7 Co1 O2 85.15(16) . 1_655 ?
O7 Co1 O1 97.33(17) . . ?
O7 Co1 O2W 82.55(17) . . ?
O7 Co1 N1 171.48(19) . . ?
O1 Co1 O2 169.55(16) . 1_655 ?
O2W Co1 O2 91.47(18) . 1_655 ?
O2W Co1 O1 98.91(18) . . ?
N1 Co1 O2 90.46(17) . 1_655 ?
N1 Co1 O1 88.30(18) . . ?
N1 Co1 O2W 90.28(19) . . ?
O17 Cr1 O17 180.0 2_577 . ?
O17 Cr1 O8 95.75(15) . 2_577 ?
O17 Cr1 O8 84.25(15) 2_577 2_577 ?
O17 Cr1 O8 95.75(15) 2_577 . ?
O17 Cr1 O8 84.25(15) . . ?
O17 Cr1 O10 95.94(15) 2_577 . ?
O17 Cr1 O10 95.94(15) . 2_577 ?
O17 Cr1 O10 84.06(15) 2_577 2_577 ?
O17 Cr1 O10 84.06(15) . . ?
O8 Cr1 O8 180.00(18) 2_577 . ?
O8 Cr1 O10 95.02(15) . . ?
O8 Cr1 O10 95.02(15) 2_577 2_577 ?
O8 Cr1 O10 84.98(15) 2_577 . ?
O8 Cr1 O10 84.98(15) . 2_577 ?
O10 Cr1 O10 180.0 . 2_577 ?
O12 Cr2 O12 180.0 2_566 . ?
O12 Cr2 O20 95.41(15) . . ?
O12 Cr2 O20 84.59(15) 2_566 . ?
O12 Cr2 O20 95.40(15) 2_566 2_566 ?
O12 Cr2 O20 84.59(15) . 2_566 ?
O14 Cr2 O12 95.48(16) . 2_566 ?
O14 Cr2 O12 95.48(16) 2_566 . ?
O14 Cr2 O12 84.52(16) 2_566 2_566 ?
O14 Cr2 O12 84.52(16) . . ?
O14 Cr2 O14 180.00(18) . 2_566 ?
O14 Cr2 O20 85.04(16) . . ?
O14 Cr2 O20 94.96(16) 2_566 . ?
O14 Cr2 O20 94.96(16) . 2_566 ?
O14 Cr2 O20 85.04(16) 2_566 2_566 ?
O20 Cr2 O20 180.00(18) 2_566 . ?
Mo1 O17 Mo4 93.17(13) . . ?
Mo1 O17 H17 117.4 . . ?
Mo4 O17 H17 117.4 . . ?
Cr1 O17 Mo1 104.68(16) . . ?
Cr1 O17 Mo4 103.17(15) . . ?
Cr1 O17 H17 117.4 . . ?
Mo1 O4 Mo6 119.49(18) . . ?
Mo5 O6 Mo3 120.5(2) . . ?
Mo1 O8 H8 118.0 . . ?
Mo6 O8 Mo1 94.04(12) . . ?
Mo6 O8 H8 118.0 . . ?
Cr1 O8 Mo1 100.86(15) . . ?
Cr1 O8 Mo6 103.91(15) . . ?
Cr1 O8 H8 118.0 . . ?
Mo4 O10 Mo6 92.75(14) . 2_577 ?
Mo4 O10 H10 119.3 . . ?
Mo6 O10 H10 119.3 2_577 . ?
Cr1 O10 Mo4 101.57(14) . . ?
Cr1 O10 Mo6 99.58(15) . 2_577 ?
Cr1 O10 H10 119.3 . . ?
Mo3 O12 H12 118.1 2_566 . ?
Mo5 O12 Mo3 92.95(14) 2_566 2_566 ?
Mo5 O12 H12 118.1 2_566 . ?
Cr2 O12 Mo3 103.16(16) . 2_566 ?
Cr2 O12 Mo5 102.24(16) . 2_566 ?
Cr2 O12 H12 118.1 . . ?
Mo2 O14 Mo5 93.19(14) . 2_566 ?
Mo2 O14 H14 117.8 . . ?
Mo5 O14 H14 117.8 2_566 . ?
Cr2 O14 Mo2 103.49(16) . . ?
Cr2 O14 Mo5 102.95(16) . 2_566 ?
Cr2 O14 H14 117.8 . . ?
Mo4 O16 Mo1 115.46(19) . . ?
Mo6 O18 Mo4 121.1(2) . 2_577 ?
Mo3 O20 H20 118.8 . . ?
Mo2 O20 Mo3 92.27(14) . . ?
Mo2 O20 H20 118.8 . . ?
Cr2 O20 Mo3 103.05(16) . . ?
Cr2 O20 Mo2 100.69(17) . . ?
Cr2 O20 H20 118.8 . . ?
Co1 O1W H1WA 123.6 . . ?
Co1 O1W H1WB 123.3 . . ?
H1WA O1W H1WB 104.5 . . ?
Mo6 O2 Co1 149.6(2) . 1_455 ?
Mo1 O7 Co1 161.3(3) . . ?
Mo2 O32 Mo5 117.4(2) . 2_566 ?
Mo3 O1 Co1 158.2(2) . . ?
Mo3 O9 Mo2 122.1(2) . . ?
Co1 O2W H2WA 128.9 . . ?
Co1 O2W H2WB 126.4 . . ?
H2WA O2W H2WB 104.7 . . ?
C6 N1 Co1 119.5(4) . . ?
C6 N1 C25 117.7(5) . . ?
C25 N1 Co1 122.7(4) . . ?
H5WA O5W H5WB 104.4 . . ?
C1 N4 H4 115.0 . . ?
C1 N4 C12 130.1(5) . . ?
C12 N4 H4 115.0 . . ?
O25 C1 N4 124.4(6) . . ?
O25 C1 C10 122.6(5) . . ?
N4 C1 C10 113.0(5) . . ?
C8 C4 H4A 119.1 . . ?
C8 C4 C18 121.7(6) . . ?
C18 C4 H4A 119.1 . . ?
N1 C6 H6 119.0 . . ?
N1 C6 C14 122.1(6) . . ?
C14 C6 H6 119.0 . . ?
C4 C8 C24 121.9(6) . . ?
C22 C8 C4 117.3(5) . . ?
C22 C8 C24 120.8(6) . . ?
C14 C10 C1 123.4(5) . . ?
C14 C10 C16 117.7(5) . . ?
C16 C10 C1 118.8(5) . . ?
C18 C12 N4 123.9(6) . . ?
C20 C12 N4 115.7(5) . . ?
C20 C12 C18 120.3(5) . . ?
C6 C14 C10 121.3(6) . . ?
C6 C14 H14A 119.3 . . ?
C10 C14 H14A 119.3 . . ?
H4WA O4W H4WB 104.6 . . ?
C5 N2 C3 124.1(7) . . ?
C10 C16 H16 120.8 . . ?
C25 C16 C10 118.4(6) . . ?
C25 C16 H16 120.8 . . ?
H6WA O6W H6WB 109.6 . . ?
C4 C18 H18 120.5 . . ?
C12 C18 C4 119.0(6) . . ?
C12 C18 H18 120.5 . . ?
C12 C20 H20A 120.2 . . ?
C22 C20 C12 119.6(6) . . ?
C22 C20 H20A 120.2 . . ?
C7 N3 H3 116.1 . . ?
C23 N3 H3 116.1 . . ?
C23 N3 C7 127.9(8) . . ?
C8 C22 H22 118.9 . . ?
C20 C22 C8 122.1(6) . . ?
C20 C22 H22 118.9 . . ?
H3WA O3W H3WB 104.5 . . ?
C8 C24 H24A 109.0 . . ?
C8 C24 H24B 109.0 . . ?
C8 C24 C13 112.7(5) . . ?
H24A C24 H24B 107.8 . . ?
C13 C24 H24A 109.0 . . ?
C13 C24 H24B 109.0 . . ?
N1 C25 C16 122.7(6) . . ?
N1 C25 H25 118.7 . . ?
C16 C25 H25 118.7 . . ?
C2 C13 C24 122.7(6) . . ?
C11 C13 C24 120.2(6) . . ?
C11 C13 C2 117.2(6) . . ?
C9 C7 N3 115.8(7) . . ?
C19 C7 N3 124.1(7) . . ?
C19 C7 C9 120.1(7) . . ?
C17 C15 H15 119.5 . . ?
C17 C15 C3 121.1(7) . . ?
C3 C15 H15 119.5 . . ?
C13 C2 H2 118.6 . . ?
C19 C2 C13 122.7(7) . . ?
C19 C2 H2 118.6 . . ?
C15 C17 C21 117.6(6) . . ?
C15 C17 C23 125.3(7) . . ?
C21 C17 C23 117.0(7) . . ?
C7 C9 H9 119.9 . . ?
C7 C9 C11 120.1(7) . . ?
C11 C9 H9 119.9 . . ?
C7 C19 C2 119.1(7) . . ?
C7 C19 H19 120.5 . . ?
C2 C19 H19 120.5 . . ?
N2 C5 H5 119.6 . . ?
N2 C5 C21 120.8(7) . . ?
C21 C5 H5 119.6 . . ?
C17 C21 H21 120.4 . . ?
C5 C21 C17 119.1(7) . . ?
C5 C21 H21 120.4 . . ?
C13 C11 C9 120.8(6) . . ?
C13 C11 H11 119.6 . . ?
C9 C11 H11 119.6 . . ?
N3 C23 C17 117.9(8) . . ?
O15 C23 N3 123.7(8) . . ?
O15 C23 C17 118.4(8) . . ?
N2 C3 C15 117.2(7) . . ?
N2 C3 H3A 121.4 . . ?
C15 C3 H3A 121.4 . . ?
H21A O21 H21B 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
Co1 N1 C6 C14 175.1(4) . . . . ?
Co1 N1 C25 C16 -176.8(5) . . . . ?
O17 Mo1 O7 Co1 146.4(6) . . . . ?
O4 Mo1 O7 Co1 -116.1(7) . . . . ?
O4 Mo6 O18 Mo4 -44.4(4) . . . 2_577 ?
O4 Mo6 O2 Co1 -15.5(5) . . . 1_455 ?
O6 Mo3 O1 Co1 142.3(7) . . . . ?
O8 Mo1 O7 Co1 173.9(7) . . . . ?
O8 Mo6 O18 Mo4 -88.1(2) . . . 2_577 ?
O8 Mo6 O2 Co1 -53.4(8) . . . 1_455 ?
O10 Mo6 O18 Mo4 -16.28(19) 2_577 . . 2_577 ?
O10 Mo6 O2 Co1 -96.2(5) 2_577 . . 1_455 ?
O12 Mo3 O1 Co1 -172.0(4) 2_566 . . . ?
O16 Mo1 O7 Co1 91.6(8) . . . . ?
O18 Mo6 O2 Co1 -168.1(4) . . . 1_455 ?
O20 Mo3 O1 Co1 -135.1(7) . . . . ?
O2 Mo6 O18 Mo4 74.0(3) . . . 2_577 ?
O28 Mo6 O18 Mo4 -178.1(2) . . . 2_577 ?
O28 Mo6 O2 Co1 88.1(5) . . . 1_455 ?
O30 Mo1 O7 Co1 -13.4(8) . . . . ?
O9 Mo3 O1 Co1 -63.5(7) . . . . ?
O3 Mo3 O1 Co1 38.7(7) . . . . ?
O25 C1 C10 C14 -145.0(6) . . . . ?
O25 C1 C10 C16 32.3(8) . . . . ?
N1 C6 C14 C10 1.8(9) . . . . ?
N4 C1 C10 C14 35.4(8) . . . . ?
N4 C1 C10 C16 -147.4(5) . . . . ?
N4 C12 C18 C4 176.4(5) . . . . ?
N4 C12 C20 C22 -176.0(5) . . . . ?
C1 N4 C12 C18 8.3(9) . . . . ?
C1 N4 C12 C20 -175.3(6) . . . . ?
C1 C10 C14 C6 177.8(5) . . . . ?
C1 C10 C16 C25 -179.7(5) . . . . ?
C4 C8 C22 C20 0.8(9) . . . . ?
C4 C8 C24 C13 -97.3(7) . . . . ?
C6 N1 C25 C16 0.2(9) . . . . ?
C8 C4 C18 C12 -0.4(9) . . . . ?
C8 C24 C13 C2 -59.1(9) . . . . ?
C8 C24 C13 C11 119.5(7) . . . . ?
C10 C16 C25 N1 2.0(10) . . . . ?
C12 N4 C1 O25 5.6(10) . . . . ?
C12 N4 C1 C10 -174.7(5) . . . . ?
C12 C20 C22 C8 -1.0(9) . . . . ?
C14 C10 C16 C25 -2.3(9) . . . . ?
N2 C5 C21 C17 -0.4(12) . . . . ?
C16 C10 C14 C6 0.6(9) . . . . ?
C18 C4 C8 C22 -0.1(9) . . . . ?
C18 C4 C8 C24 177.9(5) . . . . ?
C18 C12 C20 C22 0.6(9) . . . . ?
C20 C12 C18 C4 0.1(9) . . . . ?
N3 C7 C9 C11 176.3(6) . . . . ?
N3 C7 C19 C2 -177.9(7) . . . . ?
C22 C8 C24 C13 80.6(8) . . . . ?
C24 C8 C22 C20 -177.2(6) . . . . ?
C24 C13 C2 C19 177.8(7) . . . . ?
C24 C13 C11 C9 -179.6(6) . . . . ?
C25 N1 C6 C14 -2.1(9) . . . . ?
C13 C2 C19 C7 0.9(12) . . . . ?
C7 N3 C23 O15 3.7(13) . . . . ?
C7 N3 C23 C17 -178.2(6) . . . . ?
C7 C9 C11 C13 2.6(10) . . . . ?
C15 C17 C21 C5 -0.3(11) . . . . ?
C15 C17 C23 N3 23.0(11) . . . . ?
C15 C17 C23 O15 -158.8(8) . . . . ?
C2 C13 C11 C9 -0.9(10) . . . . ?
C17 C15 C3 N2 1.6(11) . . . . ?
C9 C7 C19 C2 0.8(11) . . . . ?
C19 C7 C9 C11 -2.6(11) . . . . ?
C5 N2 C3 C15 -2.4(12) . . . . ?
C21 C17 C23 N3 -160.3(7) . . . . ?
C21 C17 C23 O15 18.0(11) . . . . ?
C11 C13 C2 C19 -0.8(11) . . . . ?
C23 N3 C7 C9 160.6(7) . . . . ?
C23 N3 C7 C19 -20.6(12) . . . . ?
C23 C17 C21 C5 -177.3(7) . . . . ?
C3 N2 C5 C21 1.8(12) . . . . ?
C3 C15 C17 C21 -0.3(11) . . . . ?
C3 C15 C17 C23 176.4(7) . . . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 2082224'
loop_
_audit_author_name
_audit_author_address
'Jianxin Ma'
;Bohai university
China
;
_audit_update_record             
;
2021-05-07 deposited with the CCDC.	2021-08-08 downloaded from the CCDC.
;
_audit_creation_date             2021-01-14
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H24 Al Co Mo6 N4 O28, 5(H2 O)'
_chemical_formula_sum            'C25 H34 Al Co Mo6 N4 O33'
_chemical_formula_weight         1580.11
_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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.0769(2)
_cell_length_b                   16.8679(5)
_cell_length_c                   19.4622(6)
_cell_angle_alpha                104.6020(10)
_cell_angle_beta                 96.2660(10)
_cell_angle_gamma                99.5990(10)
_cell_volume                     2188.73(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5841
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.166
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31457
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.770
_diffrn_reflns_theta_min         1.433
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_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                8377
_reflns_number_total             10256
_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+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         1.844
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         10256
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.090
_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)+37.7639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1096
_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
 Co1-H1WA \\sim Co1-H1WB
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O17(0.75) H17A(0.75) H17B(0.75) O21(0.25) H21A(0.25) H21B(0.25)
5.a Free rotating group:
 O1W(H1WA,H1WB), O7W(H7WA,H7WB), O5W(H5WA,H5WB), O6W(H6WA,H6WB), O8W(H8WA,
 H8WB), O17(H17A,H17B), O21(H21A,H21B)
5.b Rotating group:
 O2W(H2WA,H2WB)
5.c Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B)
5.d Aromatic/amide H refined with riding coordinates:
 N4(H4), C4(H4A), C6(H6), C12(H12), C14(H14), C18(H18), C24(H24), C25(H25),
 C13(H13), N3(H3), C15(H15), C2(H2), C17(H17), C9(H9), C5(H5), C21(H21),
 C11(H11), C3(H3A)
;
_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 0.87149(8) 0.62529(3) 0.13982(3) 0.01398(11) Uani 1 1 d . . . . .
Mo4 Mo 0.85563(8) 0.51161(3) -0.16389(3) 0.01352(11) Uani 1 1 d . . . . .
Mo6 Mo 0.70565(8) 0.62700(3) -0.02273(3) 0.01398(11) Uani 1 1 d . . . . .
Mo3 Mo 0.96928(8) 0.80701(3) 0.38736(3) 0.01588(12) Uani 1 1 d . . . . .
Mo2 Mo 1.30413(9) 1.06161(4) 0.65317(3) 0.01854(13) Uani 1 1 d . . . . .
Mo5 Mo 1.27121(8) 0.87279(4) 0.54435(3) 0.01794(12) Uani 1 1 d . . . . .
Co1 Co 0.59423(13) 0.61178(6) 0.28882(5) 0.01523(18) Uani 1 1 d D . . . .
Al1 Al 1.000000 0.500000 0.000000 0.0122(5) Uani 1 2 d S . P . .
Al2 Al 1.000000 1.000000 0.500000 0.0164(6) Uani 1 2 d S . P . .
O7 O 1.1085(6) 0.5132(3) -0.0823(2) 0.0116(8) Uani 1 1 d . . . . .
O4 O 1.0074(6) 0.3860(3) -0.0355(2) 0.0154(9) Uani 1 1 d . . . . .
O6 O 1.2466(6) 0.5072(3) 0.0573(2) 0.0145(9) Uani 1 1 d . . . . .
O8 O 0.6498(6) 0.5994(3) 0.0639(2) 0.0163(9) Uani 1 1 d . . . . .
O10 O 1.0439(7) 0.7979(3) 0.4834(2) 0.0188(10) Uani 1 1 d . . . . .
O12 O 1.1186(6) 0.6042(3) 0.1744(2) 0.0177(9) Uani 1 1 d . . . . .
O14 O 1.1747(6) 0.9335(3) 0.4568(2) 0.0164(9) Uani 1 1 d . . . . .
O16 O 0.8481(7) 0.6171(3) -0.1039(2) 0.0156(9) Uani 1 1 d . . . . .
O18 O 0.7994(7) 0.9040(3) 0.4505(2) 0.0160(9) Uani 1 1 d . . . . .
O20 O 0.4724(7) 0.6037(3) -0.0670(3) 0.0227(10) Uani 1 1 d . . . . .
O22 O 1.0070(7) 0.5412(3) -0.2199(3) 0.0222(10) Uani 1 1 d . . . . .
O24 O 0.9430(7) 1.0398(3) 0.4199(2) 0.0178(9) Uani 1 1 d . . . . .
O26 O 1.4258(7) 0.9851(3) 0.5892(3) 0.0215(10) Uani 1 1 d . . . . .
O3 O 0.6261(7) 0.4819(3) -0.2149(3) 0.0212(10) Uani 1 1 d . . . . .
O30 O 1.2539(8) 0.8356(3) 0.6177(3) 0.0272(12) Uani 1 1 d . . . . .
O1 O 0.7470(7) 0.6007(3) 0.2054(3) 0.0241(11) Uani 1 1 d . . . . .
O34 O 0.1406(8) 0.5566(4) 0.5859(3) 0.0296(12) Uani 1 1 d . . . . .
O2W O 0.4524(7) 0.6951(3) 0.2524(3) 0.0258(11) Uani 1 1 d . . . . .
H2WA H 0.345117 0.668653 0.226254 0.039 Uiso 1 1 d R U . . .
H2WB H 0.517363 0.715158 0.224252 0.039 Uiso 1 1 d R U . . .
O1W O 0.7470(8) 0.5214(4) 0.3110(3) 0.0273(12) Uani 1 1 d G . . . .
H1WA H 0.815254 0.494722 0.284073 0.041 Uiso 1 1 d DG U . . .
H1WB H 0.741382 0.498790 0.345391 0.041 Uiso 1 1 d DG U . . .
O19 O 0.9271(8) 0.7307(3) 0.1620(3) 0.0263(11) Uani 1 1 d . . . . .
O5 O 0.7697(8) 0.7333(3) 0.0081(3) 0.0236(11) Uani 1 1 d . . . . .
O2 O 0.7799(7) 0.7209(3) 0.3590(3) 0.0251(11) Uani 1 1 d . . . . .
O11 O 0.9023(7) 0.8756(3) 0.3286(2) 0.0205(10) Uani 1 1 d . . . . .
O23 O 1.4563(8) 0.8352(3) 0.5066(3) 0.0287(12) Uani 1 1 d . . . . .
O9 O 1.4990(8) 1.1421(3) 0.6803(3) 0.0318(13) Uani 1 1 d . . . . .
O25 O 1.1520(8) 0.7746(3) 0.3466(3) 0.0290(12) Uani 1 1 d . . . . .
O13 O 1.2921(9) 1.0173(3) 0.7225(3) 0.0319(13) Uani 1 1 d . . . . .
N1 N 0.4396(8) 0.6042(4) 0.3733(3) 0.0209(12) Uani 1 1 d . . . . .
O7W O 1.2266(9) 1.0521(4) 0.3403(4) 0.0410(15) Uani 1 1 d G . . . .
H7WA H 1.315599 1.035639 0.362627 0.062 Uiso 1 1 d G U . . .
H7WB H 1.190965 1.014333 0.300651 0.062 Uiso 1 1 d G U . . .
N4 N -0.0029(9) 0.6567(4) 0.5545(3) 0.0223(12) Uani 1 1 d . . . . .
H4 H 0.003025 0.688001 0.525773 0.027 Uiso 1 1 calc R U . . .
C1 C 0.1182(9) 0.6036(4) 0.5477(3) 0.0170(13) Uani 1 1 d . . . . .
C4 C -0.3385(11) 0.6328(5) 0.6868(4) 0.0232(15) Uani 1 1 d . . . . .
H4A H -0.374086 0.598066 0.715444 0.028 Uiso 1 1 calc R U . . .
C6 C -0.1897(10) 0.6180(4) 0.6463(4) 0.0215(14) Uani 1 1 d . . . . .
H6 H -0.125089 0.574877 0.648708 0.026 Uiso 1 1 calc R U . . .
C8 C -0.4343(10) 0.6979(5) 0.6853(4) 0.0228(15) Uani 1 1 d . . . . .
C10 C 0.2293(10) 0.6035(4) 0.4860(4) 0.0183(13) Uani 1 1 d . . . . .
C12 C -0.2367(11) 0.7345(4) 0.6000(4) 0.0230(15) Uani 1 1 d . . . . .
H12 H -0.203161 0.768974 0.570873 0.028 Uiso 1 1 calc R U . . .
C14 C 0.2578(11) 0.6160(4) 0.3682(4) 0.0223(14) Uani 1 1 d . . . . .
H14 H 0.201472 0.624305 0.325839 0.027 Uiso 1 1 calc R U . . .
C16 C -0.1404(10) 0.6694(4) 0.6022(4) 0.0203(14) Uani 1 1 d . . . . .
N2 N -0.0006(12) 1.2024(5) 1.2224(5) 0.046(2) Uani 1 1 d . . . . .
C18 C 0.1491(10) 0.6163(5) 0.4230(4) 0.0217(14) Uani 1 1 d . . . . .
H18 H 0.022757 0.625121 0.417385 0.026 Uiso 1 1 calc R U . . .
C20 C -0.5890(11) 0.7178(5) 0.7314(4) 0.0290(17) Uani 1 1 d . . . . .
H20A H -0.691004 0.734084 0.703816 0.035 Uiso 1 1 calc R U . . .
H20B H -0.645931 0.667824 0.743782 0.035 Uiso 1 1 calc R U . . .
C22 C -0.5090(11) 0.7870(5) 0.7995(4) 0.0240(15) Uani 1 1 d . . . . .
C24 C -0.3803(11) 0.7478(5) 0.6406(4) 0.0263(16) Uani 1 1 d . . . . .
H24 H -0.443764 0.791328 0.638264 0.032 Uiso 1 1 calc R U . . .
O5W O 0.7314(12) 0.2637(5) -0.0355(5) 0.063(2) Uani 1 1 d G . . . .
H5WA H 0.648320 0.265158 -0.069916 0.094 Uiso 1 1 d G U . . .
H5WB H 0.834095 0.299654 -0.032054 0.094 Uiso 1 1 d G U . . .
C25 C 0.4163(11) 0.5894(5) 0.4916(4) 0.0248(15) Uani 1 1 d . . . . .
H25 H 0.473853 0.579070 0.532840 0.030 Uiso 1 1 calc R U . . .
O6W O 1.1431(15) 0.9107(5) 0.2240(5) 0.073(3) Uani 1 1 d G . . . .
H6WA H 1.199283 0.890014 0.189355 0.109 Uiso 1 1 d G U . . .
H6WB H 1.112558 0.871001 0.242866 0.109 Uiso 1 1 d G U . . .
C13 C 0.5157(10) 0.5909(5) 0.4350(4) 0.0235(15) Uani 1 1 d . . . . .
H13 H 0.642400 0.582310 0.439472 0.028 Uiso 1 1 calc R U . . .
N3 N -0.2704(11) 0.9732(5) 0.9971(5) 0.046(2) Uani 1 1 d . . . . .
H3 H -0.256047 0.952451 1.032949 0.055 Uiso 1 1 calc R U . . .
O15 O -0.2313(17) 1.0933(5) 0.9658(4) 0.083(3) Uani 1 1 d . . . . .
C7 C -0.3498(12) 0.9137(5) 0.9281(5) 0.037(2) Uani 1 1 d . . . . .
C15 C -0.4366(15) 0.8356(5) 0.9301(5) 0.042(2) Uani 1 1 d . . . . .
H15 H -0.444773 0.824496 0.974217 0.050 Uiso 1 1 calc R U . . .
C2 C -0.3424(16) 0.9301(6) 0.8631(5) 0.046(2) Uani 1 1 d . . . . .
H2 H -0.286076 0.983128 0.860937 0.055 Uiso 1 1 calc R U . . .
O8W O 0.8185(18) 0.8857(6) 0.1074(5) 0.090(3) Uani 1 1 d G . . . .
H8WA H 0.851041 0.901347 0.152819 0.135 Uiso 1 1 d G U . . .
H8WB H 0.918606 0.871258 0.091597 0.135 Uiso 1 1 d G U . . .
C17 C -0.5121(13) 0.7731(5) 0.8675(5) 0.0361(19) Uani 1 1 d . . . . .
H17 H -0.566757 0.720236 0.870506 0.043 Uiso 1 1 calc R U . . .
C9 C -0.4197(16) 0.8670(6) 0.8000(5) 0.047(3) Uani 1 1 d . . . . .
H9 H -0.411099 0.878913 0.756186 0.056 Uiso 1 1 calc R U . . .
C19 C -0.1423(12) 1.1023(7) 1.0889(5) 0.042(2) Uani 1 1 d . . . . .
C5 C 0.0268(16) 1.2308(6) 1.1683(7) 0.054(3) Uani 1 1 d . . . . .
H5 H 0.092575 1.285654 1.176056 0.065 Uiso 1 1 calc R U . . .
C21 C -0.1735(15) 1.0743(6) 1.1485(6) 0.046(2) Uani 1 1 d . . . . .
H21 H -0.245146 1.020895 1.142700 0.055 Uiso 1 1 calc R U . . .
C11 C -0.0374(17) 1.1831(7) 1.1009(6) 0.051(3) Uani 1 1 d . . . . .
H11 H -0.011829 1.204012 1.062290 0.061 Uiso 1 1 calc R U . . .
C23 C -0.2178(14) 1.0544(7) 1.0117(5) 0.044(2) Uani 1 1 d . . . . .
C3 C -0.0978(16) 1.1257(6) 1.2164(5) 0.047(2) Uani 1 1 d . . . . .
H3A H -0.114349 1.107359 1.256984 0.056 Uiso 1 1 calc R U . . .
O17 O 0.493(3) 0.1849(12) -0.1584(8) 0.100(5) Uani 0.75 1 d G U P A 1
H17A H 0.578453 0.218351 -0.124806 0.150 Uiso 0.75 1 d G U P A 1
H17B H 0.438838 0.149196 -0.139009 0.150 Uiso 0.75 1 d G U P A 1
O21 O 0.595(6) 0.138(3) -0.159(2) 0.082(13) Uani 0.25 1 d G . P B 2
H21A H 0.644859 0.159999 -0.115438 0.123 Uiso 0.25 1 d G U P B 2
H21B H 0.602054 0.086567 -0.166658 0.123 Uiso 0.25 1 d G U P B 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 O7 2.357(4) 2_765 ?
Mo1 O4 2.266(4) 2_765 ?
Mo1 O8 1.943(4) . ?
Mo1 O12 1.926(5) . ?
Mo1 O1 1.722(5) . ?
Mo1 O19 1.686(5) . ?
Mo4 O7 2.251(4) . ?
Mo4 O6 2.348(4) 2_765 ?
Mo4 O12 1.953(5) 2_765 ?
Mo4 O16 1.879(4) . ?
Mo4 O22 1.714(5) . ?
Mo4 O3 1.732(5) . ?
Mo6 O4 2.286(5) 2_765 ?
Mo6 O6 2.286(4) 2_765 ?
Mo6 O8 1.922(5) . ?
Mo6 O16 1.951(5) . ?
Mo6 O20 1.710(5) . ?
Mo6 O5 1.706(5) . ?
Mo3 O10 1.938(5) . ?
Mo3 O14 2.361(4) . ?
Mo3 O18 2.366(5) . ?
Mo3 O2 1.731(5) . ?
Mo3 O11 1.898(5) . ?
Mo3 O25 1.686(5) . ?
Mo2 O18 2.313(4) 2_776 ?
Mo2 O24 2.289(5) 2_776 ?
Mo2 O26 1.936(5) . ?
Mo2 O11 1.955(5) 2_776 ?
Mo2 O9 1.697(5) . ?
Mo2 O13 1.703(5) . ?
Mo5 O10 1.934(5) . ?
Mo5 O14 2.296(4) . ?
Mo5 O24 2.327(5) 2_776 ?
Mo5 O26 1.954(5) . ?
Mo5 O30 1.705(5) . ?
Mo5 O23 1.705(5) . ?
Co1 O3 2.131(5) 2_665 ?
Co1 O1 2.035(5) . ?
Co1 O2W 2.074(5) . ?
Co1 O1W 2.111(5) . ?
Co1 O2 2.124(5) . ?
Co1 N1 2.090(6) . ?
Al1 O7 1.896(4) . ?
Al1 O7 1.896(4) 2_765 ?
Al1 O4 1.885(4) 2_765 ?
Al1 O4 1.885(4) . ?
Al1 O6 1.934(4) 2_765 ?
Al1 O6 1.934(4) . ?
Al2 O14 1.926(5) 2_776 ?
Al2 O14 1.926(5) . ?
Al2 O18 1.927(5) 2_776 ?
Al2 O18 1.927(4) . ?
Al2 O24 1.878(4) . ?
Al2 O24 1.878(4) 2_776 ?
O34 C1 1.233(8) . ?
O2W H2WA 0.8506 . ?
O2W H2WB 0.8503 . ?
O1W H1WA 0.8488 . ?
O1W H1WB 0.8509 . ?
N1 C14 1.331(9) . ?
N1 C13 1.348(9) . ?
O7W H7WA 0.8497 . ?
O7W H7WB 0.8493 . ?
N4 H4 0.8600 . ?
N4 C1 1.332(9) . ?
N4 C16 1.422(9) . ?
C1 C10 1.505(9) . ?
C4 H4A 0.9300 . ?
C4 C6 1.401(10) . ?
C4 C8 1.387(10) . ?
C6 H6 0.9300 . ?
C6 C16 1.394(10) . ?
C8 C20 1.516(10) . ?
C8 C24 1.396(10) . ?
C10 C18 1.377(10) . ?
C10 C25 1.380(10) . ?
C12 H12 0.9300 . ?
C12 C16 1.393(10) . ?
C12 C24 1.367(10) . ?
C14 H14 0.9300 . ?
C14 C18 1.381(10) . ?
N2 C5 1.282(13) . ?
N2 C3 1.330(12) . ?
C18 H18 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C22 1.510(11) . ?
C22 C17 1.403(11) . ?
C22 C9 1.387(11) . ?
C24 H24 0.9300 . ?
O5W H5WA 0.8499 . ?
O5W H5WB 0.8503 . ?
C25 H25 0.9300 . ?
C25 C13 1.373(10) . ?
O6W H6WA 0.8497 . ?
O6W H6WB 0.8502 . ?
C13 H13 0.9300 . ?
N3 H3 0.8600 . ?
N3 C7 1.446(11) . ?
N3 C23 1.307(13) . ?
O15 C23 1.238(12) . ?
C7 C15 1.370(13) . ?
C7 C2 1.366(13) . ?
C15 H15 0.9300 . ?
C15 C17 1.378(12) . ?
C2 H2 0.9300 . ?
C2 C9 1.393(13) . ?
O8W H8WA 0.8498 . ?
O8W H8WB 0.8500 . ?
C17 H17 0.9300 . ?
C9 H9 0.9300 . ?
C19 C21 1.383(14) . ?
C19 C11 1.389(14) . ?
C19 C23 1.506(13) . ?
C5 H5 0.9300 . ?
C5 C11 1.337(15) . ?
C21 H21 0.9300 . ?
C21 C3 1.379(14) . ?
C11 H11 0.9300 . ?
C3 H3A 0.9300 . ?
O17 H17A 0.8496 . ?
O17 H17B 0.8500 . ?
O21 H21A 0.8500 . ?
O21 H21B 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
O4 Mo1 O7 67.28(15) 2_765 2_765 ?
O8 Mo1 O7 81.33(17) . 2_765 ?
O8 Mo1 O4 73.52(18) . 2_765 ?
O12 Mo1 O7 70.51(17) . 2_765 ?
O12 Mo1 O4 83.67(18) . 2_765 ?
O12 Mo1 O8 149.03(19) . . ?
O1 Mo1 O7 95.8(2) . 2_765 ?
O1 Mo1 O4 161.6(2) . 2_765 ?
O1 Mo1 O8 97.4(2) . . ?
O1 Mo1 O12 98.0(2) . . ?
O19 Mo1 O7 157.4(2) . 2_765 ?
O19 Mo1 O4 92.1(2) . 2_765 ?
O19 Mo1 O8 102.2(2) . . ?
O19 Mo1 O12 99.3(2) . . ?
O19 Mo1 O1 105.7(3) . . ?
O7 Mo4 O6 68.65(15) . 2_765 ?
O12 Mo4 O7 72.49(17) 2_765 . ?
O12 Mo4 O6 80.13(17) 2_765 2_765 ?
O16 Mo4 O7 85.40(17) . . ?
O16 Mo4 O6 71.79(17) . 2_765 ?
O16 Mo4 O12 149.17(19) . 2_765 ?
O22 Mo4 O7 91.8(2) . . ?
O22 Mo4 O6 159.0(2) . 2_765 ?
O22 Mo4 O12 101.9(2) . 2_765 ?
O22 Mo4 O16 100.0(2) . . ?
O22 Mo4 O3 105.1(2) . . ?
O3 Mo4 O7 159.7(2) . . ?
O3 Mo4 O6 95.6(2) . 2_765 ?
O3 Mo4 O12 92.7(2) . 2_765 ?
O3 Mo4 O16 102.3(2) . . ?
O4 Mo6 O6 68.50(15) 2_765 2_765 ?
O8 Mo6 O4 73.43(17) . 2_765 ?
O8 Mo6 O6 84.03(17) . 2_765 ?
O8 Mo6 O16 151.05(19) . . ?
O16 Mo6 O4 82.58(17) . 2_765 ?
O16 Mo6 O6 72.06(17) . 2_765 ?
O20 Mo6 O4 161.6(2) . 2_765 ?
O20 Mo6 O6 94.9(2) . 2_765 ?
O20 Mo6 O8 97.6(2) . . ?
O20 Mo6 O16 100.4(2) . . ?
O5 Mo6 O4 90.8(2) . 2_765 ?
O5 Mo6 O6 156.7(2) . 2_765 ?
O5 Mo6 O8 100.6(2) . . ?
O5 Mo6 O16 95.6(2) . . ?
O5 Mo6 O20 106.9(2) . . ?
O10 Mo3 O14 71.00(17) . . ?
O10 Mo3 O18 81.38(18) . . ?
O14 Mo3 O18 66.83(16) . . ?
O2 Mo3 O10 97.8(2) . . ?
O2 Mo3 O14 162.0(2) . . ?
O2 Mo3 O18 98.2(2) . . ?
O2 Mo3 O11 102.7(2) . . ?
O11 Mo3 O10 147.7(2) . . ?
O11 Mo3 O14 82.43(18) . . ?
O11 Mo3 O18 71.23(18) . . ?
O25 Mo3 O10 101.1(2) . . ?
O25 Mo3 O14 92.0(2) . . ?
O25 Mo3 O18 156.9(2) . . ?
O25 Mo3 O2 104.2(3) . . ?
O25 Mo3 O11 97.8(2) . . ?
O24 Mo2 O18 68.32(16) 2_776 2_776 ?
O26 Mo2 O18 83.49(18) . 2_776 ?
O26 Mo2 O24 73.81(19) . 2_776 ?
O26 Mo2 O11 151.2(2) . 2_776 ?
O11 Mo2 O18 71.54(18) 2_776 2_776 ?
O11 Mo2 O24 83.53(19) 2_776 2_776 ?
O9 Mo2 O18 94.3(2) . 2_776 ?
O9 Mo2 O24 160.8(2) . 2_776 ?
O9 Mo2 O26 96.7(2) . . ?
O9 Mo2 O11 99.2(2) . 2_776 ?
O9 Mo2 O13 105.9(3) . . ?
O13 Mo2 O18 158.5(2) . 2_776 ?
O13 Mo2 O24 92.6(2) . 2_776 ?
O13 Mo2 O26 101.1(2) . . ?
O13 Mo2 O11 97.4(2) . 2_776 ?
O10 Mo5 O14 72.56(17) . . ?
O10 Mo5 O24 84.70(18) . 2_776 ?
O10 Mo5 O26 151.2(2) . . ?
O14 Mo5 O24 67.93(16) . 2_776 ?
O26 Mo5 O14 82.41(18) . . ?
O26 Mo5 O24 72.62(18) . 2_776 ?
O30 Mo5 O10 96.9(2) . . ?
O30 Mo5 O14 156.6(2) . . ?
O30 Mo5 O24 90.7(2) . 2_776 ?
O30 Mo5 O26 100.8(2) . . ?
O30 Mo5 O23 105.8(3) . . ?
O23 Mo5 O10 102.5(2) . . ?
O23 Mo5 O14 97.0(2) . . ?
O23 Mo5 O24 160.9(2) . 2_776 ?
O23 Mo5 O26 94.4(2) . . ?
O1 Co1 O3 85.2(2) . 2_665 ?
O1 Co1 O2W 90.5(2) . . ?
O1 Co1 O1W 82.0(2) . . ?
O1 Co1 O2 97.2(2) . . ?
O1 Co1 N1 171.3(2) . . ?
O2W Co1 O3 84.62(19) . 2_665 ?
O2W Co1 O1W 172.0(2) . . ?
O2W Co1 O2 84.8(2) . . ?
O2W Co1 N1 96.9(2) . . ?
O1W Co1 O3 91.9(2) . 2_665 ?
O1W Co1 O2 98.9(2) . . ?
O2 Co1 O3 169.2(2) . 2_665 ?
N1 Co1 O3 90.8(2) . 2_665 ?
N1 Co1 O1W 90.4(2) . . ?
N1 Co1 O2 88.1(2) . . ?
O7 Al1 O7 180.0 . 2_765 ?
O7 Al1 O6 94.70(18) . . ?
O7 Al1 O6 85.30(18) . 2_765 ?
O7 Al1 O6 85.30(18) 2_765 . ?
O7 Al1 O6 94.70(18) 2_765 2_765 ?
O4 Al1 O7 85.34(18) 2_765 2_765 ?
O4 Al1 O7 94.65(18) 2_765 . ?
O4 Al1 O7 94.66(18) . 2_765 ?
O4 Al1 O7 85.34(18) . . ?
O4 Al1 O4 180.0 2_765 . ?
O4 Al1 O6 84.73(19) . . ?
O4 Al1 O6 95.28(19) 2_765 . ?
O4 Al1 O6 95.27(19) . 2_765 ?
O4 Al1 O6 84.72(19) 2_765 2_765 ?
O6 Al1 O6 180.0 2_765 . ?
O14 Al2 O14 180.0 . 2_776 ?
O14 Al2 O18 95.00(19) 2_776 . ?
O14 Al2 O18 85.00(19) . . ?
O14 Al2 O18 95.00(19) . 2_776 ?
O14 Al2 O18 84.99(19) 2_776 2_776 ?
O18 Al2 O18 180.0 . 2_776 ?
O24 Al2 O14 94.5(2) 2_776 2_776 ?
O24 Al2 O14 85.5(2) 2_776 . ?
O24 Al2 O14 94.5(2) . . ?
O24 Al2 O14 85.5(2) . 2_776 ?
O24 Al2 O18 85.54(19) . . ?
O24 Al2 O18 94.46(19) . 2_776 ?
O24 Al2 O18 94.46(19) 2_776 . ?
O24 Al2 O18 85.54(19) 2_776 2_776 ?
O24 Al2 O24 180.0 2_776 . ?
Mo4 O7 Mo1 92.65(15) . 2_765 ?
Al1 O7 Mo1 101.79(18) . 2_765 ?
Al1 O7 Mo4 105.38(19) . . ?
Mo1 O4 Mo6 91.51(16) 2_765 2_765 ?
Al1 O4 Mo1 105.56(19) . 2_765 ?
Al1 O4 Mo6 104.20(19) . 2_765 ?
Mo6 O6 Mo4 91.88(16) 2_765 2_765 ?
Al1 O6 Mo4 100.63(18) . 2_765 ?
Al1 O6 Mo6 102.57(18) . 2_765 ?
Mo6 O8 Mo1 115.1(2) . . ?
Mo5 O10 Mo3 119.7(2) . . ?
Mo1 O12 Mo4 118.5(2) . 2_765 ?
Mo5 O14 Mo3 91.90(16) . . ?
Al2 O14 Mo3 104.19(19) . . ?
Al2 O14 Mo5 103.1(2) . . ?
Mo4 O16 Mo6 120.8(2) . . ?
Mo2 O18 Mo3 91.61(16) 2_776 . ?
Al2 O18 Mo3 104.0(2) . . ?
Al2 O18 Mo2 101.81(19) . 2_776 ?
Mo2 O24 Mo5 91.46(17) 2_776 2_776 ?
Al2 O24 Mo2 104.3(2) . 2_776 ?
Al2 O24 Mo5 103.5(2) . 2_776 ?
Mo2 O26 Mo5 116.4(2) . . ?
Mo4 O3 Co1 149.9(3) . 2_665 ?
Mo1 O1 Co1 161.2(3) . . ?
Co1 O2W H2WA 109.4 . . ?
Co1 O2W H2WB 109.3 . . ?
H2WA O2W H2WB 104.5 . . ?
Co1 O1W H1WA 126.8 . . ?
Co1 O1W H1WB 128.1 . . ?
H1WA O1W H1WB 104.6 . . ?
Mo3 O2 Co1 158.6(3) . . ?
Mo3 O11 Mo2 121.1(2) . 2_776 ?
C14 N1 Co1 119.3(5) . . ?
C14 N1 C13 117.0(6) . . ?
C13 N1 Co1 123.7(5) . . ?
H7WA O7W H7WB 104.5 . . ?
C1 N4 H4 115.2 . . ?
C1 N4 C16 129.6(6) . . ?
C16 N4 H4 115.2 . . ?
O34 C1 N4 125.8(6) . . ?
O34 C1 C10 120.5(6) . . ?
N4 C1 C10 113.7(6) . . ?
C6 C4 H4A 119.1 . . ?
C8 C4 H4A 119.1 . . ?
C8 C4 C6 121.8(7) . . ?
C4 C6 H6 120.7 . . ?
C16 C6 C4 118.6(6) . . ?
C16 C6 H6 120.7 . . ?
C4 C8 C20 122.8(7) . . ?
C4 C8 C24 117.6(7) . . ?
C24 C8 C20 119.5(7) . . ?
C18 C10 C1 121.8(6) . . ?
C18 C10 C25 118.2(6) . . ?
C25 C10 C1 120.0(6) . . ?
C16 C12 H12 120.0 . . ?
C24 C12 H12 120.0 . . ?
C24 C12 C16 120.1(7) . . ?
N1 C14 H14 118.5 . . ?
N1 C14 C18 123.0(7) . . ?
C18 C14 H14 118.5 . . ?
C6 C16 N4 123.9(6) . . ?
C12 C16 N4 116.0(6) . . ?
C12 C16 C6 120.0(7) . . ?
C5 N2 C3 123.5(9) . . ?
C10 C18 C14 119.5(6) . . ?
C10 C18 H18 120.3 . . ?
C14 C18 H18 120.3 . . ?
C8 C20 H20A 109.1 . . ?
C8 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C22 C20 C8 112.3(6) . . ?
C22 C20 H20A 109.1 . . ?
C22 C20 H20B 109.1 . . ?
C17 C22 C20 121.5(7) . . ?
C9 C22 C20 123.2(7) . . ?
C9 C22 C17 115.2(8) . . ?
C8 C24 H24 119.1 . . ?
C12 C24 C8 121.8(7) . . ?
C12 C24 H24 119.1 . . ?
H5WA O5W H5WB 109.5 . . ?
C10 C25 H25 120.6 . . ?
C13 C25 C10 118.8(7) . . ?
C13 C25 H25 120.6 . . ?
H6WA O6W H6WB 104.5 . . ?
N1 C13 C25 123.5(7) . . ?
N1 C13 H13 118.2 . . ?
C25 C13 H13 118.2 . . ?
C7 N3 H3 115.9 . . ?
C23 N3 H3 115.9 . . ?
C23 N3 C7 128.1(9) . . ?
C15 C7 N3 115.9(9) . . ?
C2 C7 N3 124.9(9) . . ?
C2 C7 C15 119.2(8) . . ?
C7 C15 H15 119.5 . . ?
C7 C15 C17 120.9(9) . . ?
C17 C15 H15 119.5 . . ?
C7 C2 H2 120.2 . . ?
C7 C2 C9 119.7(8) . . ?
C9 C2 H2 120.2 . . ?
H8WA O8W H8WB 104.5 . . ?
C22 C17 H17 119.0 . . ?
C15 C17 C22 121.9(8) . . ?
C15 C17 H17 119.0 . . ?
C22 C9 C2 123.0(8) . . ?
C22 C9 H9 118.5 . . ?
C2 C9 H9 118.5 . . ?
C21 C19 C11 117.5(9) . . ?
C21 C19 C23 126.1(10) . . ?
C11 C19 C23 116.4(9) . . ?
N2 C5 H5 119.4 . . ?
N2 C5 C11 121.2(10) . . ?
C11 C5 H5 119.4 . . ?
C19 C21 H21 120.1 . . ?
C3 C21 C19 119.8(9) . . ?
C3 C21 H21 120.1 . . ?
C19 C11 H11 120.1 . . ?
C5 C11 C19 119.8(9) . . ?
C5 C11 H11 120.1 . . ?
N3 C23 C19 117.4(9) . . ?
O15 C23 N3 123.4(10) . . ?
O15 C23 C19 119.1(10) . . ?
N2 C3 C21 118.2(9) . . ?
N2 C3 H3A 120.9 . . ?
C21 C3 H3A 120.9 . . ?
H17A O17 H17B 104.5 . . ?
H21A O21 H21B 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
Co1 N1 C14 C18 -176.6(6) . . . . ?
Co1 N1 C13 C25 177.2(6) . . . . ?
O7 Mo1 O1 Co1 -171.0(9) 2_765 . . . ?
O7 Mo4 O16 Mo6 -85.9(3) . . . . ?
O7 Mo4 O3 Co1 -57.7(9) . . . 2_665 ?
O7 Al1 O4 Mo1 -1.17(19) . . . 2_765 ?
O7 Al1 O4 Mo1 178.84(19) 2_765 . . 2_765 ?
O7 Al1 O4 Mo6 -85.50(19) 2_765 . . 2_765 ?
O7 Al1 O4 Mo6 94.50(19) . . . 2_765 ?
O4 Mo1 O1 Co1 -148.2(7) 2_765 . . . ?
O4 Al1 O7 Mo1 -178.90(18) 2_765 . . 2_765 ?
O4 Al1 O7 Mo1 1.10(18) . . . 2_765 ?
O4 Al1 O7 Mo4 -82.8(2) 2_765 . . . ?
O4 Al1 O7 Mo4 97.2(2) . . . . ?
O6 Mo4 O16 Mo6 -16.8(2) 2_765 . . . ?
O6 Mo4 O3 Co1 -95.9(6) 2_765 . . 2_665 ?
O6 Al1 O7 Mo1 85.41(18) . . . 2_765 ?
O6 Al1 O7 Mo1 -94.59(18) 2_765 . . 2_765 ?
O6 Al1 O7 Mo4 -178.48(19) . . . . ?
O6 Al1 O7 Mo4 1.52(19) 2_765 . . . ?
O6 Al1 O4 Mo1 83.7(2) 2_765 . . 2_765 ?
O6 Al1 O4 Mo1 -96.3(2) . . . 2_765 ?
O6 Al1 O4 Mo6 179.33(19) 2_765 . . 2_765 ?
O6 Al1 O4 Mo6 -0.67(19) . . . 2_765 ?
O8 Mo1 O1 Co1 -89.1(10) . . . . ?
O10 Mo3 O2 Co1 -141.0(8) . . . . ?
O10 Mo3 O11 Mo2 -53.0(5) . . . 2_776 ?
O12 Mo1 O1 Co1 117.9(9) . . . . ?
O12 Mo4 O16 Mo6 -42.2(5) 2_765 . . . ?
O12 Mo4 O3 Co1 -15.5(6) 2_765 . . 2_665 ?
O14 Mo3 O2 Co1 169.1(5) . . . . ?
O14 Mo3 O11 Mo2 -87.5(3) . . . 2_776 ?
O14 Al2 O24 Mo2 85.6(2) . . . 2_776 ?
O14 Al2 O24 Mo2 -94.4(2) 2_776 . . 2_776 ?
O14 Al2 O24 Mo5 0.65(19) 2_776 . . 2_776 ?
O14 Al2 O24 Mo5 -179.35(19) . . . 2_776 ?
O16 Mo4 O3 Co1 -168.4(5) . . . 2_665 ?
O18 Mo3 O2 Co1 136.7(8) . . . . ?
O18 Mo3 O11 Mo2 -19.4(2) . . . 2_776 ?
O18 Al2 O24 Mo2 -179.0(2) 2_776 . . 2_776 ?
O18 Al2 O24 Mo2 1.0(2) . . . 2_776 ?
O18 Al2 O24 Mo5 96.0(2) . . . 2_776 ?
O18 Al2 O24 Mo5 -84.0(2) 2_776 . . 2_776 ?
O22 Mo4 O16 Mo6 -176.9(3) . . . . ?
O22 Mo4 O3 Co1 87.5(6) . . . 2_665 ?
O3 Mo4 O16 Mo6 75.1(3) . . . . ?
O34 C1 C10 C18 145.0(7) . . . . ?
O34 C1 C10 C25 -34.3(10) . . . . ?
O19 Mo1 O1 Co1 15.8(10) . . . . ?
O2 Mo3 O11 Mo2 75.0(3) . . . 2_776 ?
O11 Mo3 O2 Co1 64.2(9) . . . . ?
O25 Mo3 O2 Co1 -37.4(9) . . . . ?
O25 Mo3 O11 Mo2 -178.5(3) . . . 2_776 ?
N1 C14 C18 C10 -0.4(11) . . . . ?
N4 C1 C10 C18 -33.9(9) . . . . ?
N4 C1 C10 C25 146.8(7) . . . . ?
C1 N4 C16 C6 -8.6(12) . . . . ?
C1 N4 C16 C12 175.4(7) . . . . ?
C1 C10 C18 C14 179.7(6) . . . . ?
C1 C10 C25 C13 -179.0(7) . . . . ?
C4 C6 C16 N4 -174.9(7) . . . . ?
C4 C6 C16 C12 0.9(11) . . . . ?
C4 C8 C20 C22 97.0(9) . . . . ?
C4 C8 C24 C12 -0.8(11) . . . . ?
C6 C4 C8 C20 -177.0(7) . . . . ?
C6 C4 C8 C24 1.4(11) . . . . ?
C8 C4 C6 C16 -1.4(11) . . . . ?
C8 C20 C22 C17 -117.3(8) . . . . ?
C8 C20 C22 C9 59.5(11) . . . . ?
C10 C25 C13 N1 -1.1(12) . . . . ?
C14 N1 C13 C25 -0.3(11) . . . . ?
C16 N4 C1 O34 -4.1(12) . . . . ?
C16 N4 C1 C10 174.7(6) . . . . ?
C16 C12 C24 C8 0.4(12) . . . . ?
N2 C5 C11 C19 2.5(18) . . . . ?
C18 C10 C25 C13 1.7(11) . . . . ?
C20 C8 C24 C12 177.5(7) . . . . ?
C20 C22 C17 C15 178.9(8) . . . . ?
C20 C22 C9 C2 -178.5(9) . . . . ?
C24 C8 C20 C22 -81.2(9) . . . . ?
C24 C12 C16 N4 175.8(7) . . . . ?
C24 C12 C16 C6 -0.4(11) . . . . ?
C25 C10 C18 C14 -1.0(10) . . . . ?
C13 N1 C14 C18 1.1(11) . . . . ?
N3 C7 C15 C17 -178.0(8) . . . . ?
N3 C7 C2 C9 178.3(9) . . . . ?
C7 N3 C23 O15 0.7(17) . . . . ?
C7 N3 C23 C19 178.9(8) . . . . ?
C7 C15 C17 C22 -1.9(15) . . . . ?
C7 C2 C9 C22 1.3(17) . . . . ?
C15 C7 C2 C9 -1.2(15) . . . . ?
C2 C7 C15 C17 1.5(15) . . . . ?
C17 C22 C9 C2 -1.5(15) . . . . ?
C9 C22 C17 C15 1.8(13) . . . . ?
C19 C21 C3 N2 1.8(16) . . . . ?
C5 N2 C3 C21 -0.2(16) . . . . ?
C21 C19 C11 C5 -0.9(15) . . . . ?
C21 C19 C23 N3 -20.0(14) . . . . ?
C21 C19 C23 O15 158.3(11) . . . . ?
C11 C19 C21 C3 -1.2(15) . . . . ?
C11 C19 C23 N3 162.3(9) . . . . ?
C11 C19 C23 O15 -19.4(14) . . . . ?
C23 N3 C7 C15 -164.4(10) . . . . ?
C23 N3 C7 C2 16.0(15) . . . . ?
C23 C19 C21 C3 -178.9(9) . . . . ?
C23 C19 C11 C5 177.0(10) . . . . ?
C3 N2 C5 C11 -2.0(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
