# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_y
_database_code_depnum_ccdc_archive 'CCDC 1985478'
loop_
_audit_author_name
_audit_author_address
'Aixiang Tian'
;Department of Chemistry, Bohai University
China
;
_audit_update_record             
;
2020-02-21 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_audit_creation_date             2019-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'2(Al Mo6 O24), C12 H53 Al Mo6 N18 O36 Zn5, 23(H2 O)'
_chemical_formula_sum            'C12 H101 Al3 Mo18 N18 O107 Zn5'
_chemical_formula_weight         4344.8
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   34.860(6)
_cell_length_b                   11.5300(19)
_cell_length_c                   14.156(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.602(6)
_cell_angle_gamma                90
_cell_volume                     5553.0(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5451
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.152
_exptl_absorpt_correction_T_max  0.623
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.597
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3862
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15588
_diffrn_reflns_point_group_measured_fraction_full 0.762
_diffrn_reflns_point_group_measured_fraction_max 0.762
_diffrn_reflns_theta_full        24.718
_diffrn_reflns_theta_max         24.718
_diffrn_reflns_theta_min         1.474
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.447
_reflns_Friedel_fraction_full    0.499
_reflns_Friedel_fraction_max     0.499
_reflns_number_gt                6496
_reflns_number_total             9510
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.771
_refine_diff_density_min         -2.438
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.23(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         7252
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0649P)²+30.6808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1055
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.77(4)
 0.23(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 O10W(H8WA,H8WB,H7WA,H7WB,H6WA,H6WB,H5WA,H5WB,H3WA,H3WB,H4WA,H4WB,H1WA,H1WB,
 H2WA,H2WB,H9WA,H9WB,H10A,H10B)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C2(H2), C1(H1), C3(H3), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.25793(10) 1.5113(4) 0.7055(3) 0.0183(7) Uani 1 1 d . . . . .
Al2 Al 0.000000 1.0531(5) 1.000000 0.0154(9) Uani 1 2 d S T P . .
Mo1 Mo 0.20885(4) 1.29385(13) 0.78176(9) 0.0330(3) Uani 1 1 d . . . . .
Mo2 Mo 0.30505(4) 1.27523(11) 0.80037(9) 0.0299(3) Uani 1 1 d . . . . .
Mo3 Mo 0.35445(3) 1.49321(11) 0.72810(8) 0.0267(3) Uani 1 1 d . . . . .
Mo4 Mo 0.20986(3) 1.74627(12) 0.61066(8) 0.0264(3) Uani 1 1 d . . . . .
Mo5 Mo 0.30647(3) 1.73107(11) 0.63442(8) 0.0252(3) Uani 1 1 d . . . . .
Mo6 Mo 0.16171(3) 1.53284(13) 0.68843(8) 0.0294(3) Uani 1 1 d . . . . .
Mo7 Mo 0.00995(3) 1.19717(10) 0.80081(8) 0.0216(3) Uani 1 1 d . . . . .
Mo8 Mo 0.000000 0.76982(13) 1.000000 0.0202(4) Uani 1 2 d S T P . .
Mo9 Mo 0.000000 1.33708(13) 1.000000 0.0185(3) Uani 1 2 d S T P . .
Mo10 Mo 0.00892(3) 0.90783(10) 0.80013(8) 0.0213(3) Uani 1 1 d . . . . .
O1 O 0.1376(3) 1.6355(13) 0.7426(8) 0.051(4) Uani 1 1 d . . . . .
O8W O 0.1164(4) 1.6791(14) 0.9118(11) 0.067(4) Uani 1 1 d . . . . .
O2 O 0.1718(3) 1.2124(13) 0.7143(9) 0.057(3) Uani 1 1 d . . . . .
O7W O 0.1127(3) 1.5502(17) 1.0828(8) 0.068(4) Uani 1 1 d . . . . .
O3 O 0.3435(3) 1.8095(10) 0.7083(8) 0.041(3) Uani 1 1 d . . . . .
O6W O 0.1150(4) 1.4161(14) 0.9042(11) 0.066(4) Uani 1 1 d . . . . .
O5W O -0.0852(3) 1.4225(9) 0.7645(7) 0.033(2) Uani 1 1 d . . . . .
O4 O 0.3296(3) 1.1797(10) 0.7429(9) 0.047(3) Uani 1 1 d . . . . .
O3W O -0.1391(2) 1.5529(12) 0.6068(6) 0.034(2) Uani 1 1 d . . . . .
O5 O 0.2161(3) 1.2403(13) 0.8977(8) 0.052(3) Uani 1 1 d . . . . .
O4W O -0.0832(3) 1.6802(9) 0.7571(8) 0.031(2) Uani 1 1 d . . . . .
O6 O 0.1250(3) 1.4483(13) 0.6265(8) 0.052(4) Uani 1 1 d . . . . .
O1W O -0.2450(5) 1.5475(14) 0.5922(8) 0.081(5) Uani 1 1 d . . . . .
O2W O 0.1229(3) 0.9288(8) 0.6418(7) 0.029(2) Uani 1 1 d . . . . .
O7 O 0.1838(3) 1.8391(12) 0.6664(9) 0.049(3) Uani 1 1 d . . . . .
O8 O 0.3768(3) 1.3907(12) 0.6742(9) 0.049(3) Uani 1 1 d . . . . .
O9 O 0.3103(3) 1.2213(12) 0.9144(8) 0.053(3) Uani 1 1 d . . . . .
O10 O 0.3914(2) 1.5767(10) 0.7966(7) 0.036(3) Uani 1 1 d . . . . .
O11 O 0.2063(3) 1.7968(11) 0.4950(7) 0.046(3) Uani 1 1 d . . . . .
O12 O 0.3021(3) 1.7864(11) 0.5218(8) 0.042(3) Uani 1 1 d . . . . .
O13 O 0.2527(3) 1.2196(10) 0.7390(7) 0.036(2) Uani 1 1 d . . . . .
O14 O 0.2617(3) 1.8035(9) 0.6709(7) 0.030(2) Uani 1 1 d . . . . .
O15 O 0.1721(3) 1.6214(10) 0.5788(6) 0.032(3) Uani 1 1 d . . . . .
O16 O 0.2621(3) 1.4181(9) 0.8195(6) 0.026(2) Uani 1 1 d . . . . .
O17 O 0.1800(3) 1.4323(10) 0.7990(6) 0.033(3) Uani 1 1 d . . . . .
O18 O 0.3429(3) 1.4001(9) 0.8312(7) 0.029(2) Uani 1 1 d . . . . .
O19 O 0.3029(2) 1.6032(8) 0.7574(6) 0.022(2) Uani 1 1 d . . . . .
O20 O 0.2220(2) 1.6202(8) 0.7389(6) 0.020(2) Uani 1 1 d . . . . .
O21 O 0.2123(2) 1.4172(9) 0.6536(6) 0.026(2) Uani 1 1 d . . . . .
O22 O 0.2543(2) 1.6045(8) 0.5934(6) 0.0206(19) Uani 1 1 d . . . . .
O23 O 0.3358(3) 1.5935(10) 0.6170(7) 0.031(2) Uani 1 1 d . . . . .
O24 O 0.2942(2) 1.4043(9) 0.6731(6) 0.024(2) Uani 1 1 d . . . . .
O25 O 0.0382(3) 0.6794(10) 0.9890(7) 0.034(3) Uani 1 1 d . . . . .
O26 O 0.0466(3) 0.8167(9) 0.7916(8) 0.035(3) Uani 1 1 d . . . . .
O27 O 0.0387(3) 1.4271(9) 0.9894(7) 0.030(2) Uani 1 1 d . . . . .
O28 O 0.0489(3) 1.2825(10) 0.7934(8) 0.043(3) Uani 1 1 d . . . . .
O29 O -0.0226(3) 0.8093(8) 0.8640(6) 0.024(2) Uani 1 1 d . . . . .
O30 O 0.0206(3) 1.2989(8) 1.1341(6) 0.021(2) Uani 1 1 d . . . . .
O31 O 0.0313(2) 0.9321(8) 0.9675(6) 0.019(2) Uani 1 1 d . . . . .
O32 O -0.0202(3) 0.9081(11) 0.6877(7) 0.041(3) Uani 1 1 d . . . . .
O33 O -0.0198(4) 1.1999(11) 0.6886(8) 0.044(3) Uani 1 1 d . . . . .
O34 O 0.0321(3) 1.1744(8) 0.9683(6) 0.018(2) Uani 1 1 d . . . . .
O35 O 0.0373(2) 1.0511(9) 0.7971(5) 0.0217(17) Uani 1 1 d . . . . .
O36 O -0.0245(2) 1.0545(9) 0.8638(5) 0.0180(16) Uani 1 1 d . . . . .
Zn1 Zn 0.07878(6) 1.5536(3) 0.94126(14) 0.0540(5) Uani 1 1 d . . . . .
Zn2 Zn -0.07692(4) 1.54775(19) 0.64907(9) 0.0250(3) Uani 1 1 d . . . . .
Zn3 Zn 0.000000 1.5372(2) 0.500000 0.0256(5) Uani 1 2 d S T P . .
C5 C -0.0513(4) 1.3041(14) 0.4515(10) 0.032(3) Uani 1 1 d . U . . .
H5 H -0.037087 1.279368 0.406835 0.038 Uiso 1 1 calc R . . . .
C4 C 0.0502(6) 1.7637(18) 0.5647(14) 0.055(5) Uani 1 1 d . . . . .
H4 H 0.033347 1.787036 0.603750 0.067 Uiso 1 1 calc R . . . .
N9 N -0.0796(4) 1.2455(12) 0.4734(11) 0.044(3) Uani 1 1 d . . . . .
C2 C 0.0452(3) 1.5402(15) 0.7191(8) 0.026(3) Uani 1 1 d . . . . .
H2 H 0.069635 1.536043 0.703132 0.031 Uiso 1 1 calc R . . . .
C1 C 0.0022(3) 1.5539(14) 0.8001(7) 0.020(2) Uani 1 1 d . . . . .
H1 H -0.010052 1.562419 0.851840 0.024 Uiso 1 1 calc R . . . .
N8 N -0.0447(3) 1.4038(13) 0.4996(8) 0.032(3) Uani 1 1 d . . . . .
N6 N 0.0742(3) 1.6768(12) 0.4580(9) 0.028(3) Uani 1 1 d . . . . .
N7 N -0.0714(3) 1.4052(11) 0.5589(8) 0.025(3) Uani 1 1 d . . . . .
N4 N 0.0452(4) 1.6741(13) 0.5108(9) 0.033(3) Uani 1 1 d . U . . .
N3 N -0.0173(3) 1.5467(12) 0.7069(7) 0.023(2) Uani 1 1 d . . . . .
N2 N 0.0405(3) 1.5474(12) 0.8094(7) 0.023(2) Uani 1 1 d . . . . .
N1 N 0.0111(3) 1.5396(12) 0.6534(7) 0.023(2) Uani 1 1 d . . . . .
O9W O -0.1363(4) 1.0454(15) 0.4518(9) 0.073(4) Uani 1 1 d . . . . .
C3 C 0.0944(5) 1.7686(17) 0.4855(12) 0.046(5) Uani 1 1 d . . . . .
H3 H 0.114424 1.794928 0.457127 0.055 Uiso 1 1 calc R . . . .
C6 C -0.0921(4) 1.3066(16) 0.5414(12) 0.042(4) Uani 1 1 d . . . . .
H6 H -0.111977 1.284052 0.571793 0.051 Uiso 1 1 calc R . . . .
N5 N 0.0839(5) 1.8211(16) 0.5571(13) 0.065(5) Uani 1 1 d . . . . .
O10W O 0.1114(3) 0.9197(16) 0.9899(9) 0.077(5) Uani 1 1 d . . . . .
H8WA H 0.133180 1.720758 0.950437 0.116 Uiso 1 1 d R . . . .
H8WB H 0.095920 1.715288 0.893417 0.116 Uiso 1 1 d R . . . .
H7WA H 0.095010 1.604008 1.074358 0.116 Uiso 1 1 d R . . . .
H7WB H 0.104570 1.490278 1.062328 0.116 Uiso 1 1 d R . . . .
H6WA H 0.136150 1.398298 0.878587 0.116 Uiso 1 1 d R . . . .
H6WB H 0.096020 1.391048 0.865807 0.116 Uiso 1 1 d R . . . .
H5WA H -0.084680 1.363138 0.789957 0.116 Uiso 1 1 d R . . . .
H5WB H -0.092980 1.479388 0.791857 0.116 Uiso 1 1 d R . . . .
H3WA H -0.145190 1.597878 0.550427 0.116 Uiso 1 1 d R . . . .
H3WB H -0.154520 1.564278 0.635687 0.116 Uiso 1 1 d R . . . .
H4WA H -0.099600 1.735148 0.747518 0.116 Uiso 1 1 d R . . . .
H4WB H -0.060880 1.717138 0.791357 0.116 Uiso 1 1 d R . . . .
H1WA H -0.247950 1.599698 0.641327 0.116 Uiso 1 1 d R . . . .
H1WB H -0.257090 1.487578 0.612267 0.116 Uiso 1 1 d R . . . .
H2WA H 0.134170 0.865438 0.650617 0.116 Uiso 1 1 d R . . . .
H2WB H 0.100460 0.930808 0.634497 0.116 Uiso 1 1 d R . . . .
H9WA H -0.153230 1.112628 0.424137 0.116 Uiso 1 1 d R . . . .
H9WB H -0.138260 1.061348 0.511967 0.116 Uiso 1 1 d R . . . .
H10A H 0.088760 0.915018 0.977917 0.116 Uiso 1 1 d R . . . .
H10B H 0.119970 0.960608 1.043688 0.116 Uiso 1 1 d R . . . .


_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
Al1 O16 1.918(10) . ?
Al1 O19 1.903(9) . ?
Al1 O20 1.905(10) . ?
Al1 O21 1.934(10) . ?
Al1 O22 1.898(9) . ?
Al1 O24 1.893(10) . ?
Al2 O31 1.888(10) . ?
Al2 O31 1.888(10) 2_557 ?
Al2 O34 1.904(10) . ?
Al2 O34 1.904(10) 2_557 ?
Al2 O36 1.931(7) . ?
Al2 O36 1.931(7) 2_557 ?
Mo1 O2 1.711(12) . ?
Mo1 O5 1.720(10) . ?
Mo1 O13 1.958(10) . ?
Mo1 O16 2.314(10) . ?
Mo1 O17 1.931(11) . ?
Mo1 O21 2.328(9) . ?
Mo2 O4 1.705(11) . ?
Mo2 O9 1.702(11) . ?
Mo2 O13 1.952(10) . ?
Mo2 O16 2.281(10) . ?
Mo2 O18 1.938(10) . ?
Mo2 O24 2.304(9) . ?
Mo3 O8 1.688(11) . ?
Mo3 O10 1.726(10) . ?
Mo3 O18 1.924(10) . ?
Mo3 O19 2.309(9) . ?
Mo3 O23 1.946(10) . ?
Mo3 O24 2.315(9) . ?
Mo4 O7 1.705(11) . ?
Mo4 O11 1.716(10) . ?
Mo4 O14 1.937(10) . ?
Mo4 O15 1.936(11) . ?
Mo4 O20 2.292(8) . ?
Mo4 O22 2.302(9) . ?
Mo5 O3 1.730(10) . ?
Mo5 O12 1.693(11) . ?
Mo5 O14 1.937(9) . ?
Mo5 O19 2.305(9) . ?
Mo5 O22 2.304(9) . ?
Mo5 O23 1.933(10) . ?
Mo6 O1 1.726(12) . ?
Mo6 O6 1.694(11) . ?
Mo6 O15 1.956(10) . ?
Mo6 O17 1.940(10) . ?
Mo6 O20 2.299(9) . ?
Mo6 O21 2.346(9) . ?
Mo7 O28 1.697(11) . ?
Mo7 O30 1.946(9) 2_557 ?
Mo7 O33 1.697(11) . ?
Mo7 O34 2.342(9) . ?
Mo7 O35 1.941(10) . ?
Mo7 O36 2.327(9) . ?
Mo8 O25 1.725(10) 2_557 ?
Mo8 O25 1.725(10) . ?
Mo8 O29 1.968(9) . ?
Mo8 O29 1.968(9) 2_557 ?
Mo8 O31 2.263(9) . ?
Mo8 O31 2.263(9) 2_557 ?
Mo9 O27 1.735(10) 2_557 ?
Mo9 O27 1.735(10) . ?
Mo9 O30 1.928(9) 2_557 ?
Mo9 O30 1.928(9) . ?
Mo9 O34 2.277(9) . ?
Mo9 O34 2.277(9) 2_557 ?
Mo10 O26 1.706(10) . ?
Mo10 O29 1.935(9) . ?
Mo10 O31 2.343(8) . ?
Mo10 O32 1.690(10) . ?
Mo10 O35 1.930(10) . ?
Mo10 O36 2.343(9) . ?
O8W Zn1 2.055(14) . ?
O7W Zn1 2.094(11) . ?
O6W Zn1 2.162(15) . ?
O5W Zn2 2.246(10) . ?
O3W Zn2 2.119(8) . ?
O4W Zn2 2.206(10) . ?
O25 Zn1 2.231(10) 1_545 ?
O27 Zn1 2.227(10) . ?
Zn1 N2 2.046(9) . ?
Zn2 N6 2.141(13) 2_556 ?
Zn2 N7 2.116(12) . ?
Zn2 N3 2.062(10) . ?
Zn3 N8 2.189(13) . ?
Zn3 N8 2.189(13) 2_556 ?
Zn3 N4 2.212(13) 2_556 ?
Zn3 N4 2.212(13) . ?
Zn3 N1 2.122(9) . ?
Zn3 N1 2.122(9) 2_556 ?
C5 N9 1.29(2) . ?
C5 N8 1.33(2) . ?
C4 N4 1.27(2) . ?
C4 N5 1.37(2) . ?
N9 C6 1.34(2) . ?
C2 N2 1.327(15) . ?
C2 N1 1.338(15) . ?
C1 N3 1.348(14) . ?
C1 N2 1.313(15) . ?
N8 N7 1.381(15) . ?
N6 N4 1.382(15) . ?
N6 C3 1.28(2) . ?
N7 C6 1.34(2) . ?
N3 N1 1.375(13) . ?
C3 N5 1.30(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O16 Al1 O21 84.9(4) . . ?
O19 Al1 O16 94.7(4) . . ?
O19 Al1 O20 93.9(4) . . ?
O19 Al1 O21 179.6(5) . . ?
O20 Al1 O16 95.4(4) . . ?
O20 Al1 O21 86.1(4) . . ?
O22 Al1 O16 179.3(5) . . ?
O22 Al1 O19 84.6(4) . . ?
O22 Al1 O20 84.7(4) . . ?
O22 Al1 O21 95.8(4) . . ?
O24 Al1 O16 84.7(4) . . ?
O24 Al1 O19 85.3(4) . . ?
O24 Al1 O20 179.3(5) . . ?
O24 Al1 O21 94.6(4) . . ?
O24 Al1 O22 95.3(4) . . ?
O31 Al2 O31 84.8(6) . 2_557 ?
O31 Al2 O34 94.9(3) . . ?
O31 Al2 O34 179.3(5) . 2_557 ?
O31 Al2 O34 179.3(5) 2_557 . ?
O31 Al2 O34 94.9(3) 2_557 2_557 ?
O31 Al2 O36 95.5(4) 2_557 . ?
O31 Al2 O36 85.2(4) 2_557 2_557 ?
O31 Al2 O36 95.5(4) . 2_557 ?
O31 Al2 O36 85.2(4) . . ?
O34 Al2 O34 85.4(6) . 2_557 ?
O34 Al2 O36 94.3(4) 2_557 . ?
O34 Al2 O36 85.0(4) 2_557 2_557 ?
O34 Al2 O36 94.3(4) . 2_557 ?
O34 Al2 O36 85.0(4) . . ?
O36 Al2 O36 179.1(7) . 2_557 ?
O2 Mo1 O5 105.8(6) . . ?
O2 Mo1 O13 97.6(5) . . ?
O2 Mo1 O16 160.0(5) . . ?
O2 Mo1 O17 99.9(6) . . ?
O2 Mo1 O21 93.5(5) . . ?
O5 Mo1 O13 100.1(5) . . ?
O5 Mo1 O16 93.3(5) . . ?
O5 Mo1 O17 98.5(5) . . ?
O5 Mo1 O21 160.2(5) . . ?
O13 Mo1 O16 72.6(4) . . ?
O13 Mo1 O21 81.4(4) . . ?
O16 Mo1 O21 68.1(3) . . ?
O17 Mo1 O13 149.8(4) . . ?
O17 Mo1 O16 82.7(4) . . ?
O17 Mo1 O21 73.1(4) . . ?
O4 Mo2 O13 95.4(5) . . ?
O4 Mo2 O16 158.9(5) . . ?
O4 Mo2 O18 101.5(5) . . ?
O4 Mo2 O24 93.3(5) . . ?
O9 Mo2 O4 104.8(6) . . ?
O9 Mo2 O13 101.4(5) . . ?
O9 Mo2 O16 95.1(5) . . ?
O9 Mo2 O18 97.5(5) . . ?
O9 Mo2 O24 160.6(5) . . ?
O13 Mo2 O16 73.5(4) . . ?
O13 Mo2 O24 83.4(4) . . ?
O16 Mo2 O24 68.1(3) . . ?
O18 Mo2 O13 150.4(4) . . ?
O18 Mo2 O16 82.5(4) . . ?
O18 Mo2 O24 71.6(4) . . ?
O8 Mo3 O10 106.4(5) . . ?
O8 Mo3 O18 98.4(5) . . ?
O8 Mo3 O19 157.0(5) . . ?
O8 Mo3 O23 99.0(5) . . ?
O8 Mo3 O24 90.7(5) . . ?
O10 Mo3 O18 98.0(4) . . ?
O10 Mo3 O19 96.1(4) . . ?
O10 Mo3 O23 101.5(5) . . ?
O10 Mo3 O24 161.3(4) . . ?
O18 Mo3 O19 82.6(4) . . ?
O18 Mo3 O23 149.0(4) . . ?
O18 Mo3 O24 71.6(3) . . ?
O19 Mo3 O24 67.6(3) . . ?
O23 Mo3 O19 71.5(3) . . ?
O23 Mo3 O24 82.7(4) . . ?
O7 Mo4 O11 107.1(6) . . ?
O7 Mo4 O14 97.0(5) . . ?
O7 Mo4 O15 99.8(5) . . ?
O7 Mo4 O20 93.2(5) . . ?
O7 Mo4 O22 159.1(5) . . ?
O11 Mo4 O14 99.9(5) . . ?
O11 Mo4 O15 97.2(5) . . ?
O11 Mo4 O20 158.9(5) . . ?
O11 Mo4 O22 92.9(5) . . ?
O14 Mo4 O20 82.8(4) . . ?
O14 Mo4 O22 72.8(4) . . ?
O15 Mo4 O14 151.3(4) . . ?
O15 Mo4 O20 73.2(4) . . ?
O15 Mo4 O22 83.5(4) . . ?
O20 Mo4 O22 67.8(3) . . ?
O3 Mo5 O14 98.8(5) . . ?
O3 Mo5 O19 91.9(4) . . ?
O3 Mo5 O22 158.1(4) . . ?
O3 Mo5 O23 99.2(5) . . ?
O12 Mo5 O3 105.9(5) . . ?
O12 Mo5 O14 100.2(5) . . ?
O12 Mo5 O19 160.7(5) . . ?
O12 Mo5 O22 95.6(5) . . ?
O12 Mo5 O23 97.5(5) . . ?
O14 Mo5 O19 84.0(4) . . ?
O14 Mo5 O22 72.7(4) . . ?
O22 Mo5 O19 67.4(3) . . ?
O23 Mo5 O14 150.2(4) . . ?
O23 Mo5 O19 71.8(4) . . ?
O23 Mo5 O22 81.9(4) . . ?
O1 Mo6 O15 100.8(5) . . ?
O1 Mo6 O17 99.0(5) . . ?
O1 Mo6 O20 93.6(5) . . ?
O1 Mo6 O21 160.8(5) . . ?
O6 Mo6 O1 103.8(6) . . ?
O6 Mo6 O15 98.1(5) . . ?
O6 Mo6 O17 98.7(5) . . ?
O6 Mo6 O20 161.7(5) . . ?
O6 Mo6 O21 94.7(5) . . ?
O15 Mo6 O20 72.7(3) . . ?
O15 Mo6 O21 81.5(4) . . ?
O17 Mo6 O15 150.1(4) . . ?
O17 Mo6 O20 83.9(4) . . ?
O17 Mo6 O21 72.6(4) . . ?
O20 Mo6 O21 68.7(3) . . ?
O28 Mo7 O30 102.0(5) . 2_557 ?
O28 Mo7 O34 92.1(5) . . ?
O28 Mo7 O35 95.6(5) . . ?
O28 Mo7 O36 157.0(5) . . ?
O30 Mo7 O34 71.4(3) 2_557 . ?
O30 Mo7 O36 82.1(3) 2_557 . ?
O33 Mo7 O28 105.3(6) . . ?
O33 Mo7 O30 98.4(5) . 2_557 ?
O33 Mo7 O34 161.5(5) . . ?
O33 Mo7 O35 101.2(5) . . ?
O33 Mo7 O36 96.4(5) . . ?
O35 Mo7 O30 149.1(3) . 2_557 ?
O35 Mo7 O34 82.9(3) . . ?
O35 Mo7 O36 72.2(3) . . ?
O36 Mo7 O34 67.4(3) . . ?
O25 Mo8 O25 105.6(8) 2_557 . ?
O25 Mo8 O29 101.7(4) . . ?
O25 Mo8 O29 94.4(4) . 2_557 ?
O25 Mo8 O29 101.7(4) 2_557 2_557 ?
O25 Mo8 O29 94.4(4) 2_557 . ?
O25 Mo8 O31 159.0(4) 2_557 . ?
O25 Mo8 O31 159.0(4) . 2_557 ?
O25 Mo8 O31 93.8(4) . . ?
O25 Mo8 O31 93.8(4) 2_557 2_557 ?
O29 Mo8 O29 153.3(6) . 2_557 ?
O29 Mo8 O31 73.6(3) 2_557 2_557 ?
O29 Mo8 O31 84.3(4) 2_557 . ?
O29 Mo8 O31 73.6(3) . . ?
O29 Mo8 O31 84.3(4) . 2_557 ?
O31 Mo8 O31 68.4(4) . 2_557 ?
O27 Mo9 O27 106.5(7) 2_557 . ?
O27 Mo9 O30 100.5(4) 2_557 . ?
O27 Mo9 O30 95.3(4) 2_557 2_557 ?
O27 Mo9 O30 100.5(4) . 2_557 ?
O27 Mo9 O30 95.3(4) . . ?
O27 Mo9 O34 159.1(4) 2_557 . ?
O27 Mo9 O34 92.9(4) 2_557 2_557 ?
O27 Mo9 O34 159.1(4) . 2_557 ?
O27 Mo9 O34 92.9(4) . . ?
O30 Mo9 O30 153.6(6) 2_557 . ?
O30 Mo9 O34 85.0(4) 2_557 2_557 ?
O30 Mo9 O34 73.2(3) 2_557 . ?
O30 Mo9 O34 85.0(4) . . ?
O30 Mo9 O34 73.2(3) . 2_557 ?
O34 Mo9 O34 69.1(4) . 2_557 ?
O26 Mo10 O29 101.3(5) . . ?
O26 Mo10 O31 93.1(4) . . ?
O26 Mo10 O35 96.9(5) . . ?
O26 Mo10 O36 158.0(4) . . ?
O29 Mo10 O31 72.3(3) . . ?
O29 Mo10 O36 82.1(4) . . ?
O32 Mo10 O26 104.3(6) . . ?
O32 Mo10 O29 99.0(5) . . ?
O32 Mo10 O31 161.9(5) . . ?
O32 Mo10 O35 100.5(5) . . ?
O32 Mo10 O36 96.6(5) . . ?
O35 Mo10 O29 149.1(4) . . ?
O35 Mo10 O31 82.0(3) . . ?
O35 Mo10 O36 72.0(3) . . ?
O36 Mo10 O31 67.0(3) . . ?
Mo2 O13 Mo1 115.9(5) . . ?
Mo5 O14 Mo4 117.7(5) . . ?
Mo4 O15 Mo6 116.0(5) . . ?
Al1 O16 Mo1 104.0(4) . . ?
Al1 O16 Mo2 103.6(4) . . ?
Mo2 O16 Mo1 92.3(4) . . ?
Mo1 O17 Mo6 118.7(5) . . ?
Mo3 O18 Mo2 119.2(5) . . ?
Al1 O19 Mo3 103.5(4) . . ?
Al1 O19 Mo5 103.9(4) . . ?
Mo5 O19 Mo3 92.5(3) . . ?
Al1 O20 Mo4 103.8(4) . . ?
Al1 O20 Mo6 103.9(4) . . ?
Mo4 O20 Mo6 91.9(3) . . ?
Al1 O21 Mo1 103.0(4) . . ?
Al1 O21 Mo6 101.3(4) . . ?
Mo1 O21 Mo6 90.9(3) . . ?
Al1 O22 Mo4 103.7(4) . . ?
Al1 O22 Mo5 104.1(4) . . ?
Mo4 O22 Mo5 92.1(3) . . ?
Mo5 O23 Mo3 118.5(5) . . ?
Al1 O24 Mo2 103.6(4) . . ?
Al1 O24 Mo3 103.6(4) . . ?
Mo2 O24 Mo3 92.3(3) . . ?
Mo8 O25 Zn1 166.7(6) . 1_545 ?
Mo9 O27 Zn1 165.9(6) . . ?
Mo10 O29 Mo8 116.5(4) . . ?
Mo9 O30 Mo7 118.6(4) . 2_557 ?
Al2 O31 Mo8 103.4(4) . . ?
Al2 O31 Mo10 104.6(4) . . ?
Mo8 O31 Mo10 92.2(3) . . ?
Al2 O34 Mo7 103.9(4) . . ?
Al2 O34 Mo9 102.7(4) . . ?
Mo9 O34 Mo7 92.3(3) . . ?
Mo10 O35 Mo7 119.0(4) . . ?
Al2 O36 Mo7 103.6(4) . . ?
Al2 O36 Mo10 103.2(4) . . ?
Mo7 O36 Mo10 91.2(2) . . ?
O8W Zn1 O7W 87.4(6) . . ?
O8W Zn1 O6W 92.0(5) . . ?
O8W Zn1 O25 94.5(5) . 1_565 ?
O8W Zn1 O27 173.5(5) . . ?
O7W Zn1 O6W 88.9(6) . . ?
O7W Zn1 O25 89.2(5) . 1_565 ?
O7W Zn1 O27 87.5(5) . . ?
O6W Zn1 O25 173.1(5) . 1_565 ?
O6W Zn1 O27 91.8(5) . . ?
O27 Zn1 O25 81.5(3) . 1_565 ?
N2 Zn1 O8W 99.1(6) . . ?
N2 Zn1 O7W 173.1(5) . . ?
N2 Zn1 O6W 93.0(5) . . ?
N2 Zn1 O25 88.2(4) . 1_565 ?
N2 Zn1 O27 85.9(4) . . ?
O3W Zn2 O5W 86.4(4) . . ?
O3W Zn2 O4W 85.8(4) . . ?
O3W Zn2 N6 88.9(4) . 2_556 ?
O4W Zn2 O5W 83.9(3) . . ?
N6 Zn2 O5W 174.0(4) 2_556 . ?
N6 Zn2 O4W 92.1(4) 2_556 . ?
N7 Zn2 O5W 89.0(4) . . ?
N7 Zn2 O3W 94.3(5) . . ?
N7 Zn2 O4W 172.9(4) . . ?
N7 Zn2 N6 95.1(4) . 2_556 ?
N3 Zn2 O5W 89.2(4) . . ?
N3 Zn2 O3W 173.1(4) . . ?
N3 Zn2 O4W 88.4(4) . . ?
N3 Zn2 N6 95.1(4) . 2_556 ?
N3 Zn2 N7 91.0(4) . . ?
N8 Zn3 N8 90.7(7) . 2_556 ?
N8 Zn3 N4 90.3(4) . 2_556 ?
N8 Zn3 N4 176.1(5) . . ?
N8 Zn3 N4 90.3(4) 2_556 . ?
N8 Zn3 N4 176.1(5) 2_556 2_556 ?
N4 Zn3 N4 88.9(7) 2_556 . ?
N1 Zn3 N8 89.0(4) . . ?
N1 Zn3 N8 92.0(4) . 2_556 ?
N1 Zn3 N8 89.0(4) 2_556 2_556 ?
N1 Zn3 N8 92.0(4) 2_556 . ?
N1 Zn3 N4 87.2(5) . . ?
N1 Zn3 N4 91.7(4) 2_556 . ?
N1 Zn3 N4 87.2(5) 2_556 2_556 ?
N1 Zn3 N4 91.7(4) . 2_556 ?
N1 Zn3 N1 178.5(8) . 2_556 ?
N9 C5 N8 112.7(13) . . ?
N4 C4 N5 110.6(15) . . ?
C5 N9 C6 106.4(13) . . ?
N2 C2 N1 113.1(10) . . ?
N2 C1 N3 112.2(10) . . ?
C5 N8 Zn3 130.7(9) . . ?
C5 N8 N7 104.9(12) . . ?
N7 N8 Zn3 124.3(10) . . ?
N4 N6 Zn2 121.2(9) . 2_556 ?
C3 N6 Zn2 133.0(11) . 2_556 ?
C3 N6 N4 105.7(13) . . ?
N8 N7 Zn2 122.6(10) . . ?
C6 N7 Zn2 130.8(10) . . ?
C6 N7 N8 106.5(12) . . ?
C4 N4 Zn3 128.5(11) . . ?
C4 N4 N6 106.6(14) . . ?
N6 N4 Zn3 124.9(10) . . ?
C1 N3 Zn2 129.6(7) . . ?
C1 N3 N1 105.9(9) . . ?
N1 N3 Zn2 124.5(7) . . ?
C2 N2 Zn1 133.4(8) . . ?
C1 N2 Zn1 122.4(8) . . ?
C1 N2 C2 104.1(9) . . ?
C2 N1 Zn3 130.4(7) . . ?
C2 N1 N3 104.7(9) . . ?
N3 N1 Zn3 124.9(7) . . ?
N6 C3 N5 113.1(14) . . ?
N9 C6 N7 109.5(12) . . ?
C3 N5 C4 103.2(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.77(4)
2 0.23(4)

####################################################################### 
# 
# 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_y_sq
_database_code_depnum_ccdc_archive 'CCDC 1985480'
loop_
_audit_author_name
_audit_author_address
'Aixiang Tian'
;Department of Chemistry, Bohai University
China
;
_audit_update_record             
;
2020-02-21 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_audit_creation_date             2019-09-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C20 H20 Cr2 Mo12 N8 O60 Zn4), 10(H2 O)'
_chemical_formula_sum            'C10 H53 Cr Mo6 N4 O40 Zn2'
_chemical_formula_weight         1627
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.6722(6)
_cell_length_b                   20.4675(11)
_cell_length_c                   11.8026(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.8060(10)
_cell_angle_gamma                90
_cell_volume                     2468.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8001
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.396
_cell_measurement_theta_min      2.228
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.740
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5104
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.189
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13774
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.990
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3843
_reflns_number_total             4303
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4303
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.084
_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)+(0.0387P)²+7.2774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0836
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H2WA-H3WA
 2.8 with sigma of 0.01
 H2WB-H3WA
 2.5 with sigma of 0.02
3.a Everything fixed:
 O6W, H6WA, H6WB, O5W, H5WA, H5WB, O4W, H4WA, H4WB
3.b Free rotating group:
 O2W(H2WA,H2WB), O3W(H3WA,H3WB)
3.c Rotating group:
 O1W(H1WA,H1WB)
3.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3)
;
_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 0.42354(4) -0.13712(2) 1.11650(3) 0.02096(11) Uani 1 1 d . . . . .
Mo2 Mo 0.59396(4) -0.14506(2) 0.92363(3) 0.02116(11) Uani 1 1 d . . . . .
Mo3 Mo 0.65901(4) -0.01018(2) 0.79477(3) 0.02276(11) Uani 1 1 d . . . . .
O1 O 0.8078(3) 0.01995(19) 0.7975(4) 0.0420(9) Uani 1 1 d . . . . .
O1W O 0.0466(3) -0.17439(17) 1.2263(3) 0.0373(8) Uani 1 1 d . . . . .
H1WA H 0.003610 -0.192588 1.269435 0.056 Uiso 1 1 d GR . . . .
H1WB H 0.018470 -0.146353 1.168687 0.056 Uiso 1 1 d GR . . . .
O2 O 0.5247(3) -0.19206(16) 1.2054(3) 0.0336(8) Uani 1 1 d . . . . .
O2W O -0.0379(4) -0.08486(19) 1.0591(4) 0.0478(10) Uani 1 1 d . . . . .
H2WA H -0.037121 -0.043449 1.067894 0.072 Uiso 1 1 d DG . . . .
H2WB H -0.099899 -0.095352 0.998694 0.072 Uiso 1 1 d DG . . . .
O3 O 0.5990(4) -0.04612(17) 0.6603(3) 0.0373(8) Uani 1 1 d . . . . .
O3W O 0.1030(4) -0.0462(2) 0.8923(5) 0.0686(14) Uani 1 1 d . . . . .
H3WA H 0.055710 -0.079070 0.877521 0.103 Uiso 1 1 d DG . . . .
H3WB H 0.137178 -0.027526 0.842129 0.103 Uiso 1 1 d G . . . .
O4 O 0.5523(3) -0.18354(16) 0.7889(3) 0.0314(7) Uani 1 1 d . . . . .
O5 O 0.7017(3) -0.19558(16) 1.0176(3) 0.0338(8) Uani 1 1 d . . . . .
O6 O 0.7214(3) -0.08372(15) 0.8985(3) 0.0249(7) Uani 1 1 d . . . . .
O7 O 0.2677(3) -0.16348(16) 1.1036(3) 0.0298(7) Uani 1 1 d . . . . .
O8 O 0.5903(3) -0.07900(13) 1.0787(2) 0.0187(6) Uani 1 1 d . . . . .
O9 O 0.4460(3) -0.07069(15) 1.2428(3) 0.0251(7) Uani 1 1 d . . . . .
O10 O 0.3448(3) -0.04019(14) 1.0320(2) 0.0194(6) Uani 1 1 d . . . . .
O11 O 0.4337(3) -0.16280(14) 0.9635(3) 0.0252(7) Uani 1 1 d . . . . .
O12 O 0.4869(3) -0.04964(14) 0.8536(2) 0.0194(6) Uani 1 1 d . . . . .
O13 O 0.4525(4) -0.36396(19) 1.2295(3) 0.0463(10) Uani 1 1 d . . . . .
O14 O 0.2632(3) -0.31323(16) 1.1520(3) 0.0275(7) Uani 1 1 d . . . . .
Zn1 Zn 0.15308(5) -0.24310(3) 1.18228(4) 0.02629(14) Uani 1 1 d . . . . .
C1 C 0.4261(5) -0.1940(2) 1.5166(4) 0.0319(11) Uani 1 1 d . . . . .
H1 H 0.437400 -0.163291 1.576867 0.038 Uiso 1 1 calc R . . . .
C2 C 0.3183(5) -0.1892(2) 1.4183(4) 0.0290(10) Uani 1 1 d . . . . .
H2 H 0.257518 -0.155937 1.413141 0.035 Uiso 1 1 calc R . . . .
C3 C 0.4995(4) -0.2828(2) 1.4372(4) 0.0255(10) Uani 1 1 d . . . . .
H3 H 0.561801 -0.315241 1.441581 0.031 Uiso 1 1 calc R . . . .
C4 C 0.3936(4) -0.2783(2) 1.3385(4) 0.0213(9) Uani 1 1 d . . . . .
C5 C 0.3695(4) -0.3232(2) 1.2331(4) 0.0278(10) Uani 1 1 d . . . . .
N1 N 0.5139(3) -0.24104(19) 1.5273(3) 0.0257(8) Uani 1 1 d . . . . .
N2 N 0.3015(3) -0.23261(16) 1.3305(3) 0.0178(7) Uani 1 1 d . . . . .
Cr1 Cr 0.500000 0.000000 1.000000 0.0148(2) Uani 1 2 d S T P . .
O6W O 0.802190 -0.066350 1.259990 0.094 Uani 1 1 d . . . . .
H6WA H 0.770940 -0.034710 1.289520 0.141 Uiso 1 1 d . . . . .
H6WB H 0.758330 -0.061130 1.188930 0.141 Uiso 1 1 d . . . . .
O5W O 0.647330 -0.082520 1.441790 0.174 Uani 1 1 d . . . . .
H5WA H 0.691590 -0.114000 1.465810 0.261 Uiso 1 1 d . . . . .
H5WB H 0.595800 -0.095110 1.480450 0.261 Uiso 1 1 d . . . . .
O4W O 0.267610 -0.069930 0.683180 0.115 Uani 1 1 d . . . . .
H4WA H 0.337600 -0.061920 0.665310 0.172 Uiso 1 1 d . . . . .
H4WB H 0.303790 -0.089740 0.755460 0.172 Uiso 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 O2 1.696(3) . ?
Mo1 O7 1.713(3) . ?
Mo1 O8 2.289(3) . ?
Mo1 O9 1.980(3) . ?
Mo1 O10 2.270(3) . ?
Mo1 O11 1.913(3) . ?
Mo2 O4 1.714(3) . ?
Mo2 O5 1.698(3) . ?
Mo2 O6 1.935(3) . ?
Mo2 O8 2.285(3) . ?
Mo2 O11 1.935(3) . ?
Mo2 O12 2.293(3) . ?
Mo3 O1 1.695(3) . ?
Mo3 O3 1.698(3) . ?
Mo3 O6 1.933(3) . ?
Mo3 O9 1.976(3) 3_657 ?
Mo3 O10 2.301(3) 3_657 ?
Mo3 O12 2.291(3) . ?
O1W H1WA 0.8617 . ?
O1W H1WB 0.8742 . ?
O1W Zn1 1.970(3) . ?
O2W H2WA 0.8536 . ?
O2W H2WB 0.8485 . ?
O3W H3WA 0.8283 . ?
O3W H3WB 0.8690 . ?
O4 Zn1 2.404(3) 4_655 ?
O7 Zn1 2.381(3) . ?
O8 Cr1 1.972(3) . ?
O10 Cr1 1.981(3) . ?
O12 Cr1 1.975(3) . ?
O13 C5 1.225(6) . ?
O14 Zn1 1.952(3) . ?
O14 C5 1.272(5) . ?
Zn1 N1 2.021(4) 4 ?
Zn1 N2 2.004(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.382(6) . ?
C1 N1 1.324(6) . ?
C2 H2 0.9300 . ?
C2 N2 1.336(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(6) . ?
C3 N1 1.339(6) . ?
C4 C5 1.508(6) . ?
C4 N2 1.340(6) . ?
O6W H6WA 0.8481 . ?
O6W H6WB 0.8408 . ?
O5W H5WA 0.8007 . ?
O5W H5WB 0.8498 . ?
O4W H4WA 0.8488 . ?
O4W H4WB 0.9224 . ?

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
O2 Mo1 O7 105.92(16) . . ?
O2 Mo1 O8 94.21(13) . . ?
O2 Mo1 O9 94.18(15) . . ?
O2 Mo1 O10 160.04(14) . . ?
O2 Mo1 O11 101.63(15) . . ?
O7 Mo1 O8 159.38(13) . . ?
O7 Mo1 O9 100.72(14) . . ?
O7 Mo1 O10 90.57(13) . . ?
O7 Mo1 O11 98.54(14) . . ?
O9 Mo1 O8 81.86(11) . . ?
O9 Mo1 O10 71.31(11) . . ?
O10 Mo1 O8 70.72(10) . . ?
O11 Mo1 O8 72.49(11) . . ?
O11 Mo1 O9 150.62(12) . . ?
O11 Mo1 O10 86.58(12) . . ?
O4 Mo2 O6 99.29(14) . . ?
O4 Mo2 O8 162.77(13) . . ?
O4 Mo2 O11 97.42(14) . . ?
O4 Mo2 O12 95.07(13) . . ?
O5 Mo2 O4 105.74(16) . . ?
O5 Mo2 O6 97.01(15) . . ?
O5 Mo2 O8 90.13(13) . . ?
O5 Mo2 O11 101.87(15) . . ?
O5 Mo2 O12 157.95(14) . . ?
O6 Mo2 O8 85.09(11) . . ?
O6 Mo2 O12 72.02(11) . . ?
O8 Mo2 O12 70.28(10) . . ?
O11 Mo2 O6 150.29(12) . . ?
O11 Mo2 O8 72.24(11) . . ?
O11 Mo2 O12 82.19(12) . . ?
O1 Mo3 O3 105.85(18) . . ?
O1 Mo3 O6 97.02(16) . . ?
O1 Mo3 O9 99.61(16) . 3_657 ?
O1 Mo3 O10 94.45(15) . 3_657 ?
O1 Mo3 O12 162.10(16) . . ?
O3 Mo3 O6 102.86(15) . . ?
O3 Mo3 O9 96.73(15) . 3_657 ?
O3 Mo3 O10 157.84(14) . 3_657 ?
O3 Mo3 O12 90.68(14) . . ?
O6 Mo3 O9 149.70(12) . 3_657 ?
O6 Mo3 O10 82.95(11) . 3_657 ?
O6 Mo3 O12 72.12(11) . . ?
O9 Mo3 O10 70.69(11) 3_657 3_657 ?
O9 Mo3 O12 84.88(11) 3_657 . ?
O12 Mo3 O10 70.53(10) . 3_657 ?
H1WA O1W H1WB 128.4 . . ?
Zn1 O1W H1WA 107.1 . . ?
Zn1 O1W H1WB 110.9 . . ?
H2WA O2W H2WB 109.3 . . ?
H3WA O3W H3WB 124.3 . . ?
Mo2 O4 Zn1 137.52(18) . 4_655 ?
Mo3 O6 Mo2 118.27(15) . . ?
Mo1 O7 Zn1 140.90(18) . . ?
Mo2 O8 Mo1 92.47(10) . . ?
Cr1 O8 Mo1 102.50(11) . . ?
Cr1 O8 Mo2 103.15(12) . . ?
Mo3 O9 Mo1 117.96(15) 3_657 . ?
Mo1 O10 Mo3 95.77(11) . 3_657 ?
Cr1 O10 Mo1 102.90(12) . . ?
Cr1 O10 Mo3 102.37(12) . 3_657 ?
Mo1 O11 Mo2 118.27(15) . . ?
Mo3 O12 Mo2 92.85(10) . . ?
Cr1 O12 Mo2 102.76(12) . . ?
Cr1 O12 Mo3 102.92(12) . . ?
C5 O14 Zn1 115.7(3) . . ?
O1W Zn1 O4 85.87(14) . 4_556 ?
O1W Zn1 O7 90.86(14) . . ?
O1W Zn1 N1 91.39(15) . 4 ?
O1W Zn1 N2 93.66(14) . . ?
O7 Zn1 O4 171.74(11) . 4_556 ?
O14 Zn1 O1W 175.40(14) . . ?
O14 Zn1 O4 91.18(13) . 4_556 ?
O14 Zn1 O7 91.59(13) . . ?
O14 Zn1 N1 92.29(14) . 4 ?
O14 Zn1 N2 82.70(13) . . ?
N1 Zn1 O4 92.89(14) 4 4_556 ?
N1 Zn1 O7 94.76(14) 4 . ?
N2 Zn1 O4 88.29(12) . 4_556 ?
N2 Zn1 O7 84.35(12) . . ?
N2 Zn1 N1 174.88(15) . 4 ?
C2 C1 H1 119.1 . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.7(4) . . ?
C1 C2 H2 120.1 . . ?
N2 C2 C1 119.7(4) . . ?
N2 C2 H2 120.1 . . ?
C4 C3 H3 119.7 . . ?
N1 C3 H3 119.7 . . ?
N1 C3 C4 120.6(4) . . ?
C3 C4 C5 124.2(4) . . ?
N2 C4 C3 120.9(4) . . ?
N2 C4 C5 114.9(4) . . ?
O13 C5 O14 125.5(4) . . ?
O13 C5 C4 119.3(4) . . ?
O14 C5 C4 115.1(4) . . ?
C1 N1 Zn1 121.2(3) . 4_656 ?
C1 N1 C3 118.3(4) . . ?
C3 N1 Zn1 120.1(3) . 4_656 ?
C2 N2 Zn1 130.0(3) . . ?
C2 N2 C4 118.6(4) . . ?
C4 N2 Zn1 111.4(3) . . ?
O8 Cr1 O8 180.00(15) 3_657 . ?
O8 Cr1 O10 83.76(11) 3_657 3_657 ?
O8 Cr1 O10 83.76(11) . . ?
O8 Cr1 O10 96.24(11) . 3_657 ?
O8 Cr1 O10 96.24(11) 3_657 . ?
O8 Cr1 O12 96.23(12) . 3_657 ?
O8 Cr1 O12 96.23(12) 3_657 . ?
O8 Cr1 O12 83.77(12) . . ?
O8 Cr1 O12 83.77(12) 3_657 3_657 ?
O10 Cr1 O10 180.0 3_657 . ?
O12 Cr1 O10 95.83(11) 3_657 3_657 ?
O12 Cr1 O10 84.17(11) . 3_657 ?
O12 Cr1 O10 84.17(11) 3_657 . ?
O12 Cr1 O10 95.83(11) . . ?
O12 Cr1 O12 180.00(17) 3_657 . ?
H6WA O6W H6WB 98.1 . . ?
H5WA O5W H5WB 88.5 . . ?
H4WA O4W H4WB 98.7 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.054 0.019 0.446 494 156 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1985479'
loop_
_audit_author_name
_audit_author_address
'Aixiang Tian'
;Department of Chemistry, Bohai University
China
;
_audit_update_record             
;
2020-02-21 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_audit_creation_date             2019-07-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C44 H56 Cr2 Cu4 Mo12 N16 O48)'
_chemical_formula_sum            'C22 H35 Cr Cu2 Mo6 N8 O24'
_chemical_formula_weight         1550
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   5.9548(7)
_cell_length_b                   12.6735(15)
_cell_length_c                   26.997(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.812(2)
_cell_angle_gamma                90
_cell_volume                     2036.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2624
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.157
_exptl_absorpt_correction_T_max  0.623
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.517
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            11500
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.195
_diffrn_reflns_theta_max         25.195
_diffrn_reflns_theta_min         1.775
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2803
_reflns_number_total             3656
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3644
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.043
_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)+(0.0587P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1033
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Mo2-Mo1
 3.5 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
3.b Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C8(H8A,H8B,H8C)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 1.000000 0.500000 0.000000 0.0160(3) Uani 1 2 d S T P . .
Mo1 Mo 1.31564(8) 0.41409(4) 0.09465(2) 0.01802(16) Uani 1 1 d D . . . .
Mo2 Mo 1.29124(8) 0.66303(4) 0.07196(2) 0.01823(16) Uani 1 1 d D . . . .
Mo3 Mo 1.01306(9) 0.23858(4) 0.02024(2) 0.01913(16) Uani 1 1 d . . . . .
O8 O 1.2293(7) 0.3370(4) 0.14135(17) 0.0292(11) Uani 1 1 d . . . . .
O11 O 0.9487(8) 0.1714(4) 0.07198(18) 0.0321(12) Uani 1 1 d . . . . .
O7 O 1.6019(7) 0.4174(4) 0.10120(16) 0.0258(11) Uani 1 1 d . . . . .
O3 O 1.5742(7) 0.6739(4) 0.08431(17) 0.0250(11) Uani 1 1 d . . . . .
O5 O 1.2257(7) 0.5480(3) 0.11699(16) 0.0226(10) Uani 1 1 d . . . . .
O1 O 1.1741(7) 0.7606(4) 0.10741(16) 0.0274(11) Uani 1 1 d . . . . .
O12 O 1.1145(8) 0.1477(4) -0.01916(18) 0.0310(12) Uani 1 1 d . . . . .
O2 O 1.2827(6) 0.7333(3) 0.00703(16) 0.0210(10) Uani 1 1 d . . . . .
O4 O 0.9482(6) 0.6298(3) 0.03783(15) 0.0184(9) Uani 1 1 d . . . . .
O9 O 1.3241(7) 0.2933(3) 0.04251(15) 0.0207(10) Uani 1 1 d . . . . .
O10 O 0.9800(6) 0.3986(3) 0.05598(15) 0.0173(9) Uani 1 1 d . . . . .
O6 O 1.3101(6) 0.5176(3) 0.02706(15) 0.0185(9) Uani 1 1 d . . . . .
Cu1 Cu 1.09650(14) 0.81346(7) 0.18923(4) 0.0338(2) Uani 1 1 d . . . . .
C1 C 1.8221(12) 0.5774(6) 0.2012(3) 0.046(2) Uani 1 1 d . . . . .
H1A H 1.954725 0.581034 0.222295 0.070 Uiso 1 1 calc GR . . . .
H1B H 1.852601 0.607960 0.169571 0.070 Uiso 1 1 calc GR . . . .
H1C H 1.778382 0.505053 0.196810 0.070 Uiso 1 1 calc GR . . . .
C2 C 1.2106(12) 0.7353(6) 0.3087(3) 0.0370(19) Uani 1 1 d . . . . .
H2A H 1.259463 0.702523 0.339294 0.055 Uiso 1 1 calc R . . . .
H2B H 1.211478 0.810532 0.312708 0.055 Uiso 1 1 calc R . . . .
H2C H 1.061167 0.712062 0.299954 0.055 Uiso 1 1 calc R . . . .
C3 C 1.6375(11) 0.6366(5) 0.2243(3) 0.0252(15) Uani 1 1 d . . . . .
C4 C 1.5545(10) 0.6385(5) 0.2715(2) 0.0220(14) Uani 1 1 d . . . . .
C5 C 1.3674(10) 0.7048(5) 0.2683(3) 0.0235(15) Uani 1 1 d . . . . .
C6 C 1.6331(11) 0.5750(6) 0.3149(3) 0.0308(17) Uani 1 1 d . . . . .
H6A H 1.674914 0.622214 0.341865 0.037 Uiso 1 1 calc R . . . .
H6B H 1.766302 0.535920 0.306130 0.037 Uiso 1 1 calc R . . . .
C7 C 1.2966(12) 0.4280(6) 0.2479(3) 0.0340(18) Uani 1 1 d . . . . .
H7A H 1.251796 0.493072 0.232293 0.051 Uiso 1 1 calc GR . . . .
H7B H 1.190123 0.373774 0.238983 0.051 Uiso 1 1 calc GR . . . .
H7C H 1.442596 0.408096 0.236973 0.051 Uiso 1 1 calc GR . . . .
C8 C 1.5095(14) 0.5106(7) 0.4282(3) 0.046(2) Uani 1 1 d . . . . .
H8A H 1.631619 0.557823 0.422154 0.069 Uiso 1 1 calc R . . . .
H8B H 1.400828 0.545592 0.447932 0.069 Uiso 1 1 calc R . . . .
H8C H 1.565434 0.449332 0.445465 0.069 Uiso 1 1 calc R . . . .
C9 C 1.3048(11) 0.4417(5) 0.3021(2) 0.0234(15) Uani 1 1 d . . . . .
C10 C 1.4601(10) 0.4992(5) 0.3321(2) 0.0222(14) Uani 1 1 d . . . . .
C11 C 1.4036(11) 0.4786(5) 0.3809(2) 0.0254(15) Uani 1 1 d . . . . .
N1 N 1.3321(9) 0.7416(4) 0.2221(2) 0.0277(13) Uani 1 1 d . . . . .
N2 N 1.5049(9) 0.6985(5) 0.1951(2) 0.0273(13) Uani 1 1 d . . . . .
N3 N 1.1627(9) 0.3898(4) 0.3309(2) 0.0276(13) Uani 1 1 d . . . . .
N4 N 1.2259(9) 0.4118(5) 0.3785(2) 0.0296(14) 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
Cr1 O4 1.966(4) 3_765 ?
Cr1 O4 1.966(4) . ?
Cr1 O10 1.990(4) . ?
Cr1 O10 1.990(4) 3_765 ?
Cr1 O6 1.977(4) 3_765 ?
Cr1 O6 1.977(4) . ?
Mo1 Mo2 3.2163(9) . ?
Mo1 O8 1.688(4) . ?
Mo1 O7 1.709(4) . ?
Mo1 O5 1.885(4) . ?
Mo1 O9 2.082(4) . ?
Mo1 O10 2.234(4) . ?
Mo1 O6 2.247(4) . ?
Mo2 O3 1.713(4) . ?
Mo2 O5 1.945(4) . ?
Mo2 O1 1.725(4) . ?
Mo2 O2 1.966(4) . ?
Mo2 O4 2.254(4) . ?
Mo2 O6 2.211(4) . ?
Mo3 O11 1.690(5) . ?
Mo3 O12 1.692(4) . ?
Mo3 O2 1.920(4) 3_765 ?
Mo3 O4 2.306(4) 3_765 ?
Mo3 O9 2.050(4) . ?
Mo3 O10 2.257(4) . ?
O1 Cu1 2.367(4) . ?
Cu1 N1 1.873(5) . ?
Cu1 N3 1.886(5) 2_755 ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C3 1.484(9) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C5 1.508(9) . ?
C3 C4 1.381(9) . ?
C3 N2 1.349(9) . ?
C4 C5 1.396(9) . ?
C4 C6 1.485(9) . ?
C5 N1 1.343(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C10 1.494(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C9 1.473(9) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C11 1.463(10) . ?
C9 C10 1.413(9) . ?
C9 N3 1.340(8) . ?
C10 C11 1.395(9) . ?
C11 N4 1.355(8) . ?
N1 N2 1.391(7) . ?
N3 N4 1.357(8) . ?

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 Cr1 O4 180.0 3_765 . ?
O4 Cr1 O10 82.42(17) . 3_765 ?
O4 Cr1 O10 97.58(17) . . ?
O4 Cr1 O10 97.59(17) 3_765 3_765 ?
O4 Cr1 O10 82.42(17) 3_765 . ?
O4 Cr1 O6 82.75(17) 3_765 3_765 ?
O4 Cr1 O6 82.75(17) . . ?
O4 Cr1 O6 97.25(17) 3_765 . ?
O4 Cr1 O6 97.25(17) . 3_765 ?
O10 Cr1 O10 180.0 3_765 . ?
O6 Cr1 O10 97.48(16) 3_765 . ?
O6 Cr1 O10 82.52(16) 3_765 3_765 ?
O6 Cr1 O10 97.48(16) . 3_765 ?
O6 Cr1 O10 82.52(16) . . ?
O6 Cr1 O6 180.0 3_765 . ?
O8 Mo1 Mo2 134.19(16) . . ?
O8 Mo1 O7 105.3(2) . . ?
O8 Mo1 O5 100.7(2) . . ?
O8 Mo1 O9 95.4(2) . . ?
O8 Mo1 O10 90.52(19) . . ?
O8 Mo1 O6 161.37(18) . . ?
O7 Mo1 Mo2 91.96(16) . . ?
O7 Mo1 O5 103.7(2) . . ?
O7 Mo1 O9 92.46(19) . . ?
O7 Mo1 O10 157.71(18) . . ?
O7 Mo1 O6 93.35(18) . . ?
O5 Mo1 Mo2 33.48(13) . . ?
O5 Mo1 O9 153.13(18) . . ?
O5 Mo1 O10 88.26(16) . . ?
O5 Mo1 O6 74.75(17) . . ?
O9 Mo1 Mo2 126.49(12) . . ?
O9 Mo1 O10 70.10(15) . . ?
O9 Mo1 O6 83.13(16) . . ?
O10 Mo1 Mo2 87.88(11) . . ?
O10 Mo1 O6 71.46(15) . . ?
O6 Mo1 Mo2 43.38(11) . . ?
O3 Mo2 Mo1 90.21(15) . . ?
O3 Mo2 O5 98.9(2) . . ?
O3 Mo2 O1 104.3(2) . . ?
O3 Mo2 O2 97.74(19) . . ?
O3 Mo2 O4 165.44(17) . . ?
O3 Mo2 O6 96.14(18) . . ?
O5 Mo2 Mo1 32.31(12) . . ?
O5 Mo2 O2 153.75(18) . . ?
O5 Mo2 O4 85.32(17) . . ?
O5 Mo2 O6 74.50(16) . . ?
O1 Mo2 Mo1 127.91(16) . . ?
O1 Mo2 O5 95.6(2) . . ?
O1 Mo2 O2 99.8(2) . . ?
O1 Mo2 O4 89.05(18) . . ?
O1 Mo2 O6 158.53(18) . . ?
O2 Mo2 Mo1 127.90(13) . . ?
O2 Mo2 O4 73.89(16) . . ?
O2 Mo2 O6 83.65(16) . . ?
O4 Mo2 Mo1 85.96(11) . . ?
O6 Mo2 Mo1 44.27(10) . . ?
O6 Mo2 O4 71.42(14) . . ?
O11 Mo3 O12 105.8(2) . . ?
O11 Mo3 O2 100.4(2) . 3_765 ?
O11 Mo3 O4 163.03(19) . 3_765 ?
O11 Mo3 O9 98.9(2) . . ?
O11 Mo3 O10 94.24(19) . . ?
O12 Mo3 O2 103.1(2) . 3_765 ?
O12 Mo3 O4 91.1(2) . 3_765 ?
O12 Mo3 O9 94.43(19) . . ?
O12 Mo3 O10 156.62(19) . . ?
O2 Mo3 O4 73.48(16) 3_765 3_765 ?
O2 Mo3 O9 149.20(18) 3_765 . ?
O2 Mo3 O10 84.62(16) 3_765 . ?
O9 Mo3 O4 81.14(16) . 3_765 ?
O9 Mo3 O10 70.19(15) . . ?
O10 Mo3 O4 69.67(14) . 3_765 ?
Mo1 O5 Mo2 114.2(2) . . ?
Mo2 O1 Cu1 144.6(3) . . ?
Mo3 O2 Mo2 115.06(19) 3_765 . ?
Cr1 O4 Mo2 102.33(16) . . ?
Cr1 O4 Mo3 103.38(17) . 3_765 ?
Mo2 O4 Mo3 91.95(15) . 3_765 ?
Mo3 O9 Mo1 113.96(18) . . ?
Cr1 O10 Mo1 102.94(16) . . ?
Cr1 O10 Mo3 104.33(17) . . ?
Mo1 O10 Mo3 100.96(15) . . ?
Cr1 O6 Mo1 102.93(17) . . ?
Cr1 O6 Mo2 103.51(17) . . ?
Mo2 O6 Mo1 92.36(15) . . ?
N1 Cu1 O1 98.0(2) . . ?
N1 Cu1 N3 168.4(2) . 2_755 ?
N3 Cu1 O1 93.4(2) 2_755 . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C5 C2 H2A 109.5 . . ?
C5 C2 H2B 109.5 . . ?
C5 C2 H2C 109.5 . . ?
C4 C3 C1 133.4(7) . . ?
N2 C3 C1 118.4(7) . . ?
N2 C3 C4 108.0(6) . . ?
C3 C4 C5 105.2(6) . . ?
C3 C4 C6 127.2(6) . . ?
C5 C4 C6 127.3(6) . . ?
C4 C5 C2 128.4(6) . . ?
N1 C5 C2 120.1(6) . . ?
N1 C5 C4 111.5(6) . . ?
C4 C6 H6A 109.0 . . ?
C4 C6 H6B 109.0 . . ?
C4 C6 C10 113.0(6) . . ?
H6A C6 H6B 107.8 . . ?
C10 C6 H6A 109.0 . . ?
C10 C6 H6B 109.0 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C7 H7A 109.5 . . ?
C9 C7 H7B 109.5 . . ?
C9 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C8 H8A 109.5 . . ?
C11 C8 H8B 109.5 . . ?
C11 C8 H8C 109.5 . . ?
C10 C9 C7 129.2(6) . . ?
N3 C9 C7 121.1(6) . . ?
N3 C9 C10 109.5(6) . . ?
C9 C10 C6 126.7(6) . . ?
C11 C10 C6 127.2(6) . . ?
C11 C10 C9 105.8(6) . . ?
C10 C11 C8 131.4(6) . . ?
N4 C11 C8 122.0(6) . . ?
N4 C11 C10 106.4(6) . . ?
C5 N1 Cu1 134.6(5) . . ?
C5 N1 N2 104.7(5) . . ?
N2 N1 Cu1 119.9(4) . . ?
C3 N2 N1 110.6(5) . . ?
C9 N3 Cu1 127.6(5) . 2_745 ?
C9 N3 N4 106.7(5) . . ?
N4 N3 Cu1 125.3(4) . 2_745 ?
C11 N4 N3 111.5(5) . . ?

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

data_r
_database_code_depnum_ccdc_archive 'CCDC 1985481'
loop_
_audit_author_name
_audit_author_address
'Aixiang Tian'
;Department of Chemistry, Bohai University
China
;
_audit_update_record             
;
2020-02-21 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_audit_creation_date             2019-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cr Mo6 O24, C10 H14 Cu2 N4 O8, 17(H2 O)'
_chemical_formula_sum            'C10 H55 Cr Cu2 Mo6 N4 O49'
_chemical_formula_weight         1770
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5413(3)
_cell_length_b                   18.9773(6)
_cell_length_c                   13.4274(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.0550(10)
_cell_angle_gamma                90
_cell_volume                     2471.55(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8782
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.651
_exptl_absorpt_correction_T_max  0.672
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.369
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18111
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.365
_diffrn_reflns_theta_min         1.967
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5341
_reflns_number_total             6156
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6144
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.046
_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)+(0.0349P)²+1.6352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0677
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O2W-H2WB
 0.93 with sigma of 0.02
3. Others
 Fixed Sof: H5WA(0.5) H5WB(0.5)
4.a Everything fixed:
 O6W, H6WA, H6WB, H11A, H11B
4.b Free rotating group:
 O10W(H10A,H10B), O8W(H8WA,H8WB), O7W(H7WA,H7WB), O5W(H5WA,H5WB), O4W(H4WA,
 H4WB), O3W(H3WA,H3WB)
4.c Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
4.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr -0.500000 0.500000 1.500000 0.01235(11) Uani 1 2 d S T P . .
Mo1 Mo -0.49605(2) 0.37949(2) 1.31944(2) 0.01773(6) Uani 1 1 d . . . . .
Mo2 Mo -0.30975(2) 0.52702(2) 1.35702(2) 0.01633(6) Uani 1 1 d . . . . .
Mo3 Mo -0.68629(2) 0.35267(2) 1.46283(2) 0.01859(6) Uani 1 1 d . . . . .
O1 O -0.4398(2) 0.29503(11) 1.3436(2) 0.0335(5) Uani 1 1 d . . . . .
O1W O -1.1672(2) 0.22939(12) 1.54469(18) 0.0333(5) Uani 1 1 d . . . . .
H1WA H -1.186247 0.261504 1.584007 0.050 Uiso 1 1 d GR . . . .
H1WB H -1.129190 0.195513 1.591514 0.050 Uiso 1 1 d GR . . . .
O2 O -0.6241(3) 0.26923(11) 1.4915(2) 0.0353(5) Uani 1 1 d . . . . .
O2W O -1.0783(2) 0.36803(10) 1.49019(17) 0.0229(4) Uani 1 1 d D . . . .
H2WA H -1.008405 0.395546 1.515498 0.034 Uiso 1 1 d GR . . . .
H2WB H -1.137452 0.399365 1.488891 0.034 Uiso 1 1 d DGR . . . .
O3 O -0.3634(2) 0.53616(12) 1.22104(17) 0.0323(5) Uani 1 1 d . . . . .
O4 O -0.5475(2) 0.39118(13) 1.18273(18) 0.0323(5) Uani 1 1 d . . . . .
O5 O -0.52382(17) 0.49797(10) 1.34596(14) 0.0162(4) Uani 1 1 d . . . . .
O6 O -0.8616(2) 0.34462(12) 1.41808(18) 0.0305(5) Uani 1 1 d . . . . .
O7 O -0.1325(2) 0.53299(11) 1.40860(18) 0.0275(5) Uani 1 1 d . . . . .
O8 O -0.30833(18) 0.52676(9) 1.52779(14) 0.0157(4) Uani 1 1 d . . . . .
O9 O -0.35926(19) 0.61947(10) 1.38669(16) 0.0201(4) Uani 1 1 d . . . . .
O10 O -0.31617(18) 0.42499(10) 1.37128(16) 0.0201(4) Uani 1 1 d . . . . .
O11 O -0.67537(19) 0.37077(11) 1.32527(16) 0.0220(4) Uani 1 1 d . . . . .
O12 O -0.47192(18) 0.39766(9) 1.49408(15) 0.0166(4) Uani 1 1 d . . . . .
O13 O -0.7678(3) 0.10630(13) 1.5537(2) 0.0482(7) Uani 1 1 d . . . . .
O14 O -0.9320(2) 0.18281(11) 1.46265(16) 0.0280(5) Uani 1 1 d . . . . .
Cu1 Cu -1.01672(3) 0.27209(2) 1.47546(3) 0.01972(8) Uani 1 1 d . . . . .
C1 C -0.6863(3) 0.19669(15) 1.7421(2) 0.0214(5) Uani 1 1 d . . . . .
H1 H -0.634197 0.155765 1.752206 0.026 Uiso 1 1 calc R . . . .
C2 C -0.7361(3) 0.29999(15) 1.8077(2) 0.0208(5) Uani 1 1 d . . . . .
H2 H -0.718233 0.332194 1.863807 0.025 Uiso 1 1 calc R . . . .
C3 C -0.8432(3) 0.31363(15) 1.7074(2) 0.0208(5) Uani 1 1 d . . . . .
H3 H -0.896454 0.354104 1.697743 0.025 Uiso 1 1 calc R . . . .
C4 C -0.7906(3) 0.21036(14) 1.6424(2) 0.0188(5) Uani 1 1 d . . . . .
C5 C -0.8302(3) 0.16157(16) 1.5464(2) 0.0264(6) Uani 1 1 d . . . . .
N1 N -0.6599(2) 0.24227(12) 1.82446(18) 0.0189(5) Uani 1 1 d . . . . .
N2 N -0.8684(2) 0.26891(12) 1.62648(18) 0.0173(4) Uani 1 1 d . . . . .
O11W O -0.5803(2) 0.03146(13) 1.1750(2) 0.0362(5) Uani 1 1 d . . . . .
O10W O -0.7462(3) 0.15943(14) 1.1463(2) 0.0387(6) Uani 1 1 d . . . . .
H10A H -0.768897 0.172440 1.197511 0.058 Uiso 1 1 d G . . . .
H10B H -0.804340 0.127612 1.113550 0.058 Uiso 1 1 d G . . . .
O9W O -0.2630(4) 0.4564(2) 0.8345(3) 0.0617(9) Uani 1 1 d . . . . .
O8W O 0.0839(3) 0.19860(17) 1.2505(2) 0.0538(7) Uani 1 1 d . . . . .
H8WA H 0.117026 0.187147 1.317029 0.081 Uiso 1 1 d G . . . .
H8WB H 0.023162 0.167341 1.220029 0.081 Uiso 1 1 d G . . . .
O7W O -0.9101(4) 0.3349(2) 1.1403(3) 0.0781(11) Uani 1 1 d . . . . .
H7WA H -0.877150 0.291120 1.141985 0.117 Uiso 1 1 d G . . . .
H7WB H -0.845181 0.346992 1.199111 0.117 Uiso 1 1 d G . . . .
O6W O 0.001000 0.472170 1.129240 0.078 Uani 1 1 d . . . . .
H6WA H -0.022190 0.428980 1.083720 0.117 Uiso 1 1 d . . . . .
H6WB H -0.052490 0.448440 1.157430 0.117 Uiso 1 1 d . . . . .
O5W O -0.500000 0.500000 1.000000 0.107(2) Uani 1 2 d S T P . .
H5WA H -0.487751 0.527009 1.053441 0.161 Uiso 0.5 1 d G . . . .
H5WB H -0.582464 0.508035 0.956384 0.161 Uiso 0.5 1 d G . . . .
O4W O -0.7749(5) 0.4352(2) 0.9736(4) 0.0990(14) Uani 1 1 d . . . . .
H4WA H -0.829380 0.454333 0.998409 0.149 Uiso 1 1 d G . . . .
H4WB H -0.766470 0.393014 0.996711 0.149 Uiso 1 1 d G . . . .
O3W O -0.5147(7) 0.1519(2) 1.3944(6) 0.128(2) Uani 1 1 d . . . . .
H3WA H -0.486492 0.116654 1.369920 0.192 Uiso 1 1 d G . . . .
H3WB H -0.587580 0.140799 1.403516 0.192 Uiso 1 1 d G . . . .
H11A H -0.582550 0.079660 1.156780 0.050 Uiso 1 1 d . . . . .
H11B H -0.648900 0.043800 1.204300 0.050 Uiso 1 1 d . . . . .
H9WA H -0.268(9) 0.429(5) 0.886(8) 0.19(4) Uiso 1 1 d . . . . .
H9WB H -0.187(10) 0.477(5) 0.860(8) 0.20(5) Uiso 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
Cr1 O5 1.9840(17) . ?
Cr1 O5 1.9839(17) 3_468 ?
Cr1 O8 1.9720(17) . ?
Cr1 O8 1.9721(17) 3_468 ?
Cr1 O12 1.9709(18) 3_468 ?
Cr1 O12 1.9708(18) . ?
Mo1 O1 1.696(2) . ?
Mo1 O4 1.713(2) . ?
Mo1 O5 2.3129(19) . ?
Mo1 O10 1.9473(19) . ?
Mo1 O11 1.9293(19) . ?
Mo1 O12 2.2837(18) . ?
Mo2 O3 1.696(2) . ?
Mo2 O5 2.2705(17) . ?
Mo2 O7 1.723(2) . ?
Mo2 O8 2.2871(18) . ?
Mo2 O9 1.9163(19) . ?
Mo2 O10 1.9495(19) . ?
Mo3 O2 1.699(2) . ?
Mo3 O6 1.712(2) . ?
Mo3 O8 2.2934(18) 3_468 ?
Mo3 O9 1.958(2) 3_468 ?
Mo3 O11 1.926(2) . ?
Mo3 O12 2.2953(18) . ?
O1W H1WA 0.8796 . ?
O1W H1WB 0.8786 . ?
O1W Cu1 2.278(2) . ?
O2W H2WA 0.8575 . ?
O2W H2WB 0.8567 . ?
O2W Cu1 1.9687(19) . ?
O13 C5 1.221(4) . ?
O14 Cu1 1.954(2) . ?
O14 C5 1.278(3) . ?
Cu1 N1 2.017(2) 4_565 ?
Cu1 N2 2.019(2) . ?
C1 H1 0.9300 . ?
C1 C4 1.385(4) . ?
C1 N1 1.344(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.402(4) . ?
C2 N1 1.325(4) . ?
C3 H3 0.9300 . ?
C3 N2 1.321(3) . ?
C4 C5 1.507(4) . ?
C4 N2 1.347(3) . ?
O11W H11A 0.9447 . ?
O11W H11B 0.9774 . ?
O10W H10A 0.8487 . ?
O10W H10B 0.8499 . ?
O9W H9WA 0.89(10) . ?
O9W H9WB 0.84(10) . ?
O8W H8WA 0.8500 . ?
O8W H8WB 0.8508 . ?
O7W H7WA 0.8968 . ?
O7W H7WB 0.8500 . ?
O6W H6WA 0.9940 . ?
O6W H6WB 0.9117 . ?
O5W H5WA 0.8495 . ?
O5W H5WA 0.8495 3_467 ?
O5W H5WB 0.8504 . ?
O5W H5WB 0.8504 3_467 ?
O4W H4WA 0.8502 . ?
O4W H4WB 0.8502 . ?
O3W H3WA 0.8494 . ?
O3W H3WB 0.8509 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cr1 O5 180.0 3_468 . ?
O8 Cr1 O5 95.50(7) 3_468 . ?
O8 Cr1 O5 84.51(7) . . ?
O8 Cr1 O5 95.49(7) . 3_468 ?
O8 Cr1 O5 84.50(7) 3_468 3_468 ?
O8 Cr1 O8 180.0 . 3_468 ?
O12 Cr1 O5 95.83(8) . 3_468 ?
O12 Cr1 O5 84.17(8) . . ?
O12 Cr1 O5 95.83(8) 3_468 . ?
O12 Cr1 O5 84.17(8) 3_468 3_468 ?
O12 Cr1 O8 95.88(7) . . ?
O12 Cr1 O8 84.12(7) . 3_468 ?
O12 Cr1 O8 95.88(7) 3_468 3_468 ?
O12 Cr1 O8 84.12(7) 3_468 . ?
O12 Cr1 O12 180.0 . 3_468 ?
O1 Mo1 O4 105.53(12) . . ?
O1 Mo1 O5 160.96(10) . . ?
O1 Mo1 O10 97.58(10) . . ?
O1 Mo1 O11 100.73(10) . . ?
O1 Mo1 O12 93.23(9) . . ?
O4 Mo1 O5 91.89(9) . . ?
O4 Mo1 O10 100.43(10) . . ?
O4 Mo1 O11 98.65(10) . . ?
O4 Mo1 O12 160.42(9) . . ?
O10 Mo1 O5 71.22(7) . . ?
O10 Mo1 O12 82.22(7) . . ?
O11 Mo1 O5 83.80(7) . . ?
O11 Mo1 O10 148.86(8) . . ?
O11 Mo1 O12 71.83(7) . . ?
O12 Mo1 O5 70.43(6) . . ?
O3 Mo2 O5 92.90(9) . . ?
O3 Mo2 O7 106.13(11) . . ?
O3 Mo2 O8 161.49(9) . . ?
O3 Mo2 O9 97.29(10) . . ?
O3 Mo2 O10 101.40(10) . . ?
O5 Mo2 O8 71.41(6) . . ?
O7 Mo2 O5 159.32(9) . . ?
O7 Mo2 O8 90.96(9) . . ?
O7 Mo2 O9 101.36(9) . . ?
O7 Mo2 O10 95.72(9) . . ?
O9 Mo2 O5 83.76(7) . . ?
O9 Mo2 O8 71.88(7) . . ?
O9 Mo2 O10 150.02(8) . . ?
O10 Mo2 O5 72.15(7) . . ?
O10 Mo2 O8 83.47(7) . . ?
O2 Mo3 O6 105.31(11) . . ?
O2 Mo3 O8 158.87(10) . 3_468 ?
O2 Mo3 O9 95.77(10) . 3_468 ?
O2 Mo3 O11 102.77(10) . . ?
O2 Mo3 O12 92.31(9) . . ?
O6 Mo3 O8 93.54(9) . 3_468 ?
O6 Mo3 O9 100.43(9) . 3_468 ?
O6 Mo3 O11 98.12(9) . . ?
O6 Mo3 O12 161.38(9) . . ?
O8 Mo3 O12 70.29(6) 3_468 . ?
O9 Mo3 O8 71.05(7) 3_468 3_468 ?
O9 Mo3 O12 83.39(7) 3_468 . ?
O11 Mo3 O8 83.50(8) . 3_468 ?
O11 Mo3 O9 149.21(8) . 3_468 ?
O11 Mo3 O12 71.62(7) . . ?
H1WA O1W H1WB 103.0 . . ?
Cu1 O1W H1WA 111.0 . . ?
Cu1 O1W H1WB 110.9 . . ?
H2WA O2W H2WB 95.2 . . ?
Cu1 O2W H2WA 109.7 . . ?
Cu1 O2W H2WB 154.9 . . ?
Cr1 O5 Mo1 101.97(8) . . ?
Cr1 O5 Mo2 102.14(7) . . ?
Mo2 O5 Mo1 93.65(6) . . ?
Cr1 O8 Mo2 101.94(7) . . ?
Cr1 O8 Mo3 102.81(7) . 3_468 ?
Mo2 O8 Mo3 93.57(7) . 3_468 ?
Mo2 O9 Mo3 119.02(10) . 3_468 ?
Mo1 O10 Mo2 118.14(9) . . ?
Mo3 O11 Mo1 118.80(10) . . ?
Cr1 O12 Mo1 103.42(8) . . ?
Cr1 O12 Mo3 102.78(7) . . ?
Mo1 O12 Mo3 92.88(7) . . ?
C5 O14 Cu1 116.83(19) . . ?
O2W Cu1 O1W 88.75(9) . . ?
O2W Cu1 N1 94.56(9) . 4_565 ?
O2W Cu1 N2 94.76(9) . . ?
O14 Cu1 O1W 98.21(9) . . ?
O14 Cu1 O2W 172.21(9) . . ?
O14 Cu1 N1 88.99(9) . 4_565 ?
O14 Cu1 N2 82.03(8) . . ?
N1 Cu1 O1W 89.75(9) 4_565 . ?
N1 Cu1 N2 170.41(9) 4_565 . ?
N2 Cu1 O1W 88.21(9) . . ?
C4 C1 H1 119.8 . . ?
N1 C1 H1 119.8 . . ?
N1 C1 C4 120.3(3) . . ?
C3 C2 H2 119.3 . . ?
N1 C2 H2 119.3 . . ?
N1 C2 C3 121.5(3) . . ?
C2 C3 H3 120.0 . . ?
N2 C3 C2 119.9(3) . . ?
N2 C3 H3 120.0 . . ?
C1 C4 C5 124.1(3) . . ?
N2 C4 C1 120.7(2) . . ?
N2 C4 C5 115.1(2) . . ?
O13 C5 O14 125.6(3) . . ?
O13 C5 C4 119.9(3) . . ?
O14 C5 C4 114.5(2) . . ?
C1 N1 Cu1 124.91(19) . 4_666 ?
C2 N1 Cu1 116.60(18) . 4_666 ?
C2 N1 C1 118.4(2) . . ?
C3 N2 Cu1 129.31(19) . . ?
C3 N2 C4 119.1(2) . . ?
C4 N2 Cu1 111.57(17) . . ?
H11A O11W H11B 85.7 . . ?
H10A O10W H10B 104.5 . . ?
H9WA O9W H9WB 107(8) . . ?
H8WA O8W H8WB 104.5 . . ?
H7WA O7W H7WB 93.6 . . ?
H6WA O6W H6WB 78.7 . . ?
H5WA O5W H5WA 180.0 . 3_467 ?
H5WA O5W H5WB 104.5 3_467 3_467 ?
H5WA O5W H5WB 104.5 . . ?
H5WA O5W H5WB 75.5 . 3_467 ?
H5WB O5W H5WA 75.5 . 3_467 ?
H5WB O5W H5WB 180.0 . 3_467 ?
H4WA O4W H4WB 104.4 . . ?
H3WA O3W H3WB 109.4 . . ?

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

data_compound-2
_database_code_depnum_ccdc_archive 'CCDC 1985483'
loop_
_audit_author_name
_audit_author_address
'Aixiang Tian'
;Department of Chemistry, Bohai University
China
;
_audit_update_record             
;
2020-02-21 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_audit_creation_date             2019-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C30 H42 Cu3 Mo6 N12 O28 Te), Mo6 O24 Te, 4(H2 O)'
_chemical_formula_sum            'C60 H126 Cu6 Mo18 N24 O96 Te3'
_chemical_formula_weight         5210.7
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.9321(7)
_cell_length_b                   15.2200(8)
_cell_length_c                   16.7345(9)
_cell_angle_alpha                77.3240(10)
_cell_angle_beta                 70.3490(10)
_cell_angle_gamma                80.3490(10)
_cell_volume                     3243.3(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4664
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      56.812
_cell_measurement_theta_min      2.624
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.407
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details'SADABS;Bruker,2000' 
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0626 before and 0.0318 after correction.
The Ratio of minimum to maximum transmission is 0.8613.
The \l/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.552
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2378
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24119
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.406
_diffrn_reflns_theta_min         1.379
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9927
_reflns_number_total             16138
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.201
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     879
_refine_ls_number_reflns         16138
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.057
_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)+(0.0474P)²+5.0954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1222
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O2W-O11
 4 with sigma of 0.02
 H3WA-H22
 2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N12) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Free rotating group:
 O6W(H6WA,H6WB), O5W(H5WA,H5WB)
4.b Rotating group:
 O2W(H2WA,H2WB), O1W(H1WA,H1WB), O3W(H3WA,H3WB)
4.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C23(H23A,H23B), C8(H8A,H8B), C1(H1A,H1B), C20(H20A,H20B),
 C30(H30A,H30B)
4.d Aromatic/amide H refined with riding coordinates:
 C1AA(H1AA), C0AA(H0AA), C15(H15), C22(H22), C9(H9), C4(H4), C2AA(H2AA),
 C21(H21), C16(H16), C18(H18), C26(H26), C6(H6), C5(H5), C3(H3), C17(H17),
 C28(H28), C25(H25), C27(H27)
4.e X=CH2 refined with riding coordinates:
 N10(H10A,H10B), N11(H11A,H11B), N12(H12A,H12B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.73807(3) 0.76789(3) 0.69968(3) 0.01600(9) Uani 1 1 d . . . . .
Te2 Te 0.500000 0.500000 0.500000 0.02600(15) Uani 1 2 d S T P . .
Mo03 Mo 0.67025(4) 0.66574(4) 0.90187(4) 0.02337(13) Uani 1 1 d . . . . .
Mo04 Mo 0.61183(4) 0.96242(4) 0.64439(4) 0.02134(13) Uani 1 1 d . . . . .
Mo05 Mo 0.53626(4) 0.85841(4) 0.84098(4) 0.02353(13) Uani 1 1 d . . . . .
Mo06 Mo 0.82649(5) 0.88197(4) 0.50164(4) 0.02783(14) Uani 1 1 d . . . . .
Mo07 Mo 0.87240(4) 0.58296(4) 0.76506(4) 0.02828(15) Uani 1 1 d . . . . .
Mo08 Mo 0.95240(4) 0.69413(4) 0.56105(4) 0.02793(15) Uani 1 1 d . . . . .
Mo09 Mo 0.57494(5) 0.62024(5) 0.30382(5) 0.04081(18) Uani 1 1 d . . . . .
Mo0A Mo 0.29127(5) 0.56960(5) 0.64336(5) 0.03962(18) Uani 1 1 d . . . . .
Mo0B Mo 0.37030(6) 0.69124(5) 0.44752(5) 0.04337(19) Uani 1 1 d . . . . .
Cu1 Cu 0.50983(6) 0.63442(6) 0.75620(5) 0.02413(19) Uani 1 1 d . . . . .
Cu3 Cu 0.57896(6) 0.74979(6) 0.55489(5) 0.02740(19) Uani 1 1 d . . . . .
Cu2 Cu 0.70957(7) 0.54945(6) 0.60628(6) 0.0328(2) Uani 1 1 d . . . . .
O20 O 0.6868(3) 0.8817(3) 0.7392(3) 0.0192(9) Uani 1 1 d . . . . .
O4 O 0.6138(3) 0.7231(3) 0.7810(3) 0.0203(9) Uani 1 1 d . . . . .
O19 O 0.5071(3) 0.9008(3) 0.7339(3) 0.0250(10) Uani 1 1 d . . . . .
O21 O 0.7973(3) 0.7228(3) 0.7919(3) 0.0237(10) Uani 1 1 d . . . . .
O4W O 0.5801(3) 0.6309(3) 0.6331(3) 0.0206(9) Uani 1 1 d . . . . .
O7 O 0.7362(3) 0.5687(3) 0.8401(3) 0.0275(11) Uani 1 1 d . . . . .
O22 O 0.8646(3) 0.8139(3) 0.6226(3) 0.0234(10) Uani 1 1 d . . . . .
O23 O 0.7970(3) 0.6550(3) 0.6599(3) 0.0194(9) Uani 1 1 d . . . . .
O3 O 0.6232(3) 0.7912(3) 0.9092(3) 0.0274(11) Uani 1 1 d . . . . .
O34 O 0.3767(4) 0.4533(3) 0.5825(3) 0.0341(12) Uani 1 1 d . . . . .
O24 O 0.6813(3) 0.8185(3) 0.6066(3) 0.0206(9) Uani 1 1 d . . . . .
O5 O 0.5578(4) 0.6184(3) 0.9561(3) 0.0376(12) Uani 1 1 d . . . . .
N7 N 0.5829(4) 0.5148(4) 0.7852(3) 0.0237(12) Uani 1 1 d . . . . .
O18 O 0.5562(4) 0.9823(3) 0.5633(3) 0.0340(12) Uani 1 1 d . . . . .
O6 O 0.7375(4) 0.6494(4) 0.9739(3) 0.0386(13) Uani 1 1 d . . . . .
O2W O 0.8148(4) 0.4465(3) 0.5728(3) 0.0413(13) Uani 1 1 d D . . . .
H2WA H 0.872468 0.457412 0.573509 0.062 Uiso 1 1 d GR . . . .
H2WB H 0.824504 0.443788 0.520313 0.062 Uiso 1 1 d GR . . . .
O36 O 0.5520(4) 0.3896(3) 0.4536(3) 0.0335(12) Uani 1 1 d . . . . .
O17 O 0.5941(4) 1.0624(3) 0.6797(3) 0.0372(12) Uani 1 1 d . . . . .
O35 O 0.5624(3) 0.4467(3) 0.5887(3) 0.0316(12) Uani 1 1 d . . . . .
O13 O 0.8761(3) 0.7600(3) 0.4865(3) 0.0302(11) Uani 1 1 d . . . . .
O10 O 0.9764(3) 0.6551(3) 0.6745(3) 0.0316(12) Uani 1 1 d . . . . .
O32 O 0.3786(4) 0.5057(4) 0.7154(3) 0.0424(14) Uani 1 1 d . . . . .
O1W O 0.4111(4) 0.6235(4) 0.8746(3) 0.0381(13) Uani 1 1 d . . . . .
H1WA H 0.394981 0.675929 0.889237 0.057 Uiso 1 1 d GR . . . .
H1WB H 0.440786 0.592506 0.910716 0.057 Uiso 1 1 d GR . . . .
O16 O 0.7547(3) 0.9737(3) 0.5733(3) 0.0271(11) Uani 1 1 d . . . . .
O1 O 0.5215(4) 0.9568(3) 0.8781(3) 0.0417(14) Uani 1 1 d . . . . .
O2 O 0.4273(4) 0.8085(4) 0.8981(3) 0.0481(15) Uani 1 1 d . . . . .
N2 N 0.6966(4) 0.6984(4) 0.4697(3) 0.0235(12) Uani 1 1 d . . . . .
N8 N 0.6651(4) 0.4821(4) 0.7234(3) 0.0230(12) Uani 1 1 d . . . . .
O11 O 0.9773(4) 0.5930(4) 0.5281(3) 0.0426(14) Uani 1 1 d D . . . .
N1 N 0.8234(4) 0.6748(4) 0.3551(3) 0.0275(13) Uani 1 1 d . . . . .
O3W O 0.5509(4) 0.8451(3) 0.4614(3) 0.0394(13) Uani 1 1 d . . . . .
H3WA H 0.571868 0.824756 0.413456 0.059 Uiso 1 1 d DGR . . . .
H3WB H 0.587438 0.889326 0.451026 0.059 Uiso 1 1 d GR . . . .
N6 N 0.3079(4) 0.8556(4) 0.7125(4) 0.0280(13) Uani 1 1 d . . . . .
N9 N 0.6459(4) 0.3860(4) 0.8428(4) 0.0252(12) Uani 1 1 d . . . . .
O14 O 0.9372(4) 0.9333(4) 0.4569(4) 0.0459(14) Uani 1 1 d . . . . .
O8 O 0.9359(4) 0.5670(4) 0.8394(4) 0.0447(14) Uani 1 1 d . . . . .
N4 N 0.4512(4) 0.7885(4) 0.6389(3) 0.0248(12) Uani 1 1 d . . . . .
N5 N 0.4242(4) 0.7425(4) 0.7213(4) 0.0248(12) Uani 1 1 d . . . . .
O25 O 0.6861(5) 0.6670(4) 0.2514(4) 0.0619(18) Uani 1 1 d . . . . .
O12 O 1.0639(4) 0.7419(4) 0.5156(3) 0.0429(14) Uani 1 1 d . . . . .
O15 O 0.7627(4) 0.9110(4) 0.4272(3) 0.0402(13) Uani 1 1 d . . . . .
N3 N 0.7527(4) 0.6182(4) 0.4905(4) 0.0238(12) Uani 1 1 d . . . . .
O27 O 0.5076(4) 0.7098(4) 0.3769(4) 0.0473(15) Uani 1 1 d . . . . .
O30 O 0.2658(4) 0.6174(4) 0.5326(4) 0.0464(15) Uani 1 1 d . . . . .
O29 O 0.3091(5) 0.7171(4) 0.3716(4) 0.0575(17) Uani 1 1 d . . . . .
O31 O 0.2687(4) 0.6672(4) 0.6838(4) 0.0571(18) Uani 1 1 d . . . . .
O26 O 0.5068(5) 0.6487(4) 0.2321(4) 0.0599(18) Uani 1 1 d . . . . .
O9 O 0.8993(4) 0.4865(4) 0.7234(4) 0.0451(14) Uani 1 1 d . . . . .
C1AA C 0.5712(5) 0.4552(5) 0.8576(4) 0.0262(15) Uani 1 1 d . . . . .
H1AA H 0.520306 0.460048 0.909732 0.031 Uiso 1 1 calc R . . . .
C0AA C 0.3382(5) 0.7835(4) 0.7654(4) 0.0257(15) Uani 1 1 d . . . . .
H0AA H 0.303708 0.765878 0.823631 0.031 Uiso 1 1 calc R . . . .
C14 C 0.7583(5) 0.2961(5) 0.9270(4) 0.0329(17) Uani 1 1 d . . . . .
O28 O 0.3472(5) 0.7840(4) 0.4945(4) 0.0646(19) Uani 1 1 d . . . . .
C13 C 0.6608(5) 0.3024(5) 0.9034(5) 0.0359(18) Uani 1 1 d . . . . .
H13A H 0.663187 0.250552 0.877597 0.043 Uiso 1 1 calc R . . . .
H13B H 0.602492 0.300019 0.955496 0.043 Uiso 1 1 calc R . . . .
O33 O 0.1837(4) 0.5162(4) 0.6952(4) 0.0601(19) Uani 1 1 d . . . . .
C15 C 0.7906(6) 0.3705(6) 0.9412(5) 0.044(2) Uani 1 1 d . . . . .
H15 H 0.751068 0.426030 0.937515 0.053 Uiso 1 1 calc R . . . .
C22 C 0.7406(5) 0.7307(5) 0.3886(4) 0.0288(16) Uani 1 1 d . . . . .
H22 H 0.718080 0.784518 0.358361 0.035 Uiso 1 1 calc DR . . . .
C9 C 0.3794(5) 0.8568(5) 0.6357(5) 0.0293(16) Uani 1 1 d . . . . .
H9 H 0.378747 0.899698 0.586743 0.035 Uiso 1 1 calc R . . . .
C23 C 0.8980(5) 0.6921(5) 0.2682(4) 0.0340(17) Uani 1 1 d . . . . .
H23A H 0.862434 0.719246 0.226518 0.041 Uiso 1 1 calc R . . . .
H23B H 0.935711 0.635577 0.252487 0.041 Uiso 1 1 calc R . . . .
C8 C 0.2183(5) 0.9227(5) 0.7390(5) 0.0374(18) Uani 1 1 d . . . . .
H8A H 0.158927 0.891517 0.774530 0.045 Uiso 1 1 calc R . . . .
H8B H 0.203081 0.958550 0.688340 0.045 Uiso 1 1 calc R . . . .
C4 C 0.3324(6) 1.1030(5) 0.7925(5) 0.0387(19) Uani 1 1 d . . . . .
H4 H 0.381036 1.143748 0.763910 0.046 Uiso 1 1 calc R . . . .
C2AA C 0.7027(5) 0.4045(5) 0.7592(4) 0.0277(15) Uani 1 1 d . . . . .
H2AA H 0.759280 0.368135 0.731386 0.033 Uiso 1 1 calc R . . . .
C21 C 0.8268(5) 0.6062(4) 0.4216(4) 0.0251(15) Uani 1 1 d . . . . .
H21 H 0.876310 0.556721 0.417926 0.030 Uiso 1 1 calc R . . . .
C16 C 0.8181(6) 0.2155(5) 0.9354(5) 0.043(2) Uani 1 1 d . . . . .
H16 H 0.798410 0.164132 0.926038 0.052 Uiso 1 1 calc R . . . .
C24 C 0.9713(5) 0.7555(5) 0.2678(4) 0.0281(15) Uani 1 1 d . . . . .
C18 C 0.8815(6) 0.3641(6) 0.9612(6) 0.053(2) Uani 1 1 d . . . . .
H18 H 0.903474 0.415502 0.968282 0.063 Uiso 1 1 calc R . . . .
C19 C 0.9383(6) 0.2813(6) 0.9703(6) 0.048(2) Uani 1 1 d . . . . .
C26 C 0.9599(6) 0.8458(5) 0.2365(5) 0.0399(19) Uani 1 1 d . . . . .
H26 H 0.909706 0.868517 0.210042 0.048 Uiso 1 1 calc R . . . .
C7 C 0.2402(5) 0.9837(5) 0.7887(5) 0.0299(16) Uani 1 1 d . . . . .
C2 C 0.2795(7) 1.1003(6) 0.8800(6) 0.045(2) Uani 1 1 d . . . . .
C6 C 0.3123(6) 1.0446(5) 0.7484(5) 0.0399(19) Uani 1 1 d . . . . .
H6 H 0.348354 1.046477 0.690207 0.048 Uiso 1 1 calc R . . . .
C5 C 0.1886(6) 0.9809(6) 0.8757(5) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.140409 0.939835 0.904299 0.054 Uiso 1 1 calc R . . . .
C3 C 0.2081(7) 1.0390(6) 0.9210(6) 0.054(2) Uani 1 1 d . . . . .
H3 H 0.172681 1.036412 0.979391 0.064 Uiso 1 1 calc R . . . .
C17 C 0.9063(6) 0.2082(6) 0.9571(6) 0.052(2) Uani 1 1 d . . . . .
H17 H 0.944410 0.152213 0.962864 0.062 Uiso 1 1 calc R . . . .
C28 C 1.0216(6) 0.9044(6) 0.2433(6) 0.053(2) Uani 1 1 d . . . . .
H28 H 1.012146 0.966024 0.222663 0.064 Uiso 1 1 calc R . . . .
C25 C 1.0473(6) 0.7216(6) 0.3043(5) 0.044(2) Uani 1 1 d . . . . .
H25 H 1.056548 0.659987 0.325234 0.053 Uiso 1 1 calc R . . . .
C27 C 1.1096(6) 0.7791(7) 0.3098(6) 0.052(2) Uani 1 1 d . . . . .
H27 H 1.161864 0.755433 0.333676 0.063 Uiso 1 1 calc R . . . .
C29 C 1.0973(6) 0.8703(7) 0.2812(6) 0.052(2) Uani 1 1 d . . . . .
N10 N 0.3901(5) 1.1169(5) 0.9617(5) 0.058(2) Uani 1 1 d . . . . .
H10A H 0.418446 1.064146 0.951391 0.070 Uiso 1 1 calc R . . . .
H10B H 0.411773 1.144474 0.990999 0.070 Uiso 1 1 calc R . . . .
N11 N 1.0453(6) 0.3330(6) 1.0417(6) 0.081(3) Uani 1 1 d . . . . .
H11A H 0.992990 0.370485 1.060294 0.097 Uiso 1 1 calc R . . . .
H11B H 1.100156 0.332037 1.054841 0.097 Uiso 1 1 calc R . . . .
C1 C 0.3048(7) 1.1600(6) 0.9293(6) 0.062(3) Uani 1 1 d . . . . .
H1A H 0.322972 1.217165 0.892007 0.074 Uiso 1 1 calc R . . . .
H1B H 0.244989 1.172377 0.977394 0.074 Uiso 1 1 calc R . . . .
C20 C 1.0411(7) 0.2711(8) 0.9879(7) 0.073(3) Uani 1 1 d . . . . .
H20A H 1.054177 0.209453 1.015855 0.088 Uiso 1 1 calc R . . . .
H20B H 1.095198 0.281536 0.933271 0.088 Uiso 1 1 calc R . . . .
C30 C 1.1611(8) 0.9347(10) 0.2928(7) 0.096(5) Uani 1 1 d . . . . .
H30A H 1.132740 0.997063 0.280632 0.115 Uiso 1 1 calc R . . . .
H30B H 1.231259 0.927721 0.255507 0.115 Uiso 1 1 calc R . . . .
N12 N 1.1550(8) 0.9057(8) 0.3919(7) 0.119(4) Uani 1 1 d . U . . .
H12A H 1.120344 0.862007 0.423771 0.143 Uiso 1 1 calc R . . . .
H12B H 1.186394 0.933852 0.413358 0.143 Uiso 1 1 calc R . . . .
O6W O 0.5675(5) 1.1602(4) 0.8139(4) 0.0542(16) Uiso 1 1 d . . . . .
H6WA H 0.597470 1.164619 0.759954 0.081 Uiso 1 1 d G . . . .
H6WB H 0.504134 1.168789 0.818962 0.081 Uiso 1 1 d G . . . .
O5W O 0.2953(5) 0.4995(5) 0.8896(4) 0.0598(17) Uiso 1 1 d . . . . .
H5WA H 0.349805 0.473510 0.915454 0.090 Uiso 1 1 d G . . . .
H5WB H 0.322945 0.487700 0.830233 0.090 Uiso 1 1 d G . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O20 1.929(4) . ?
Te1 O4 1.928(4) . ?
Te1 O21 1.932(4) . ?
Te1 O22 1.936(4) . ?
Te1 O23 1.932(4) . ?
Te1 O24 1.935(4) . ?
Te2 O34 1.935(5) . ?
Te2 O34 1.935(5) 2_666 ?
Te2 O36 1.933(4) . ?
Te2 O36 1.933(4) 2_666 ?
Te2 O35 1.928(5) . ?
Te2 O35 1.928(5) 2_666 ?
Mo03 O4 2.352(4) . ?
Mo03 O21 2.213(4) . ?
Mo03 O7 1.916(4) . ?
Mo03 O3 1.929(4) . ?
Mo03 O5 1.713(5) . ?
Mo03 O6 1.714(5) . ?
Mo04 O20 2.224(4) . ?
Mo04 O19 1.904(4) . ?
Mo04 O24 2.370(4) . ?
Mo04 O18 1.728(5) . ?
Mo04 O17 1.701(5) . ?
Mo04 O16 1.960(4) . ?
Mo05 O20 2.237(4) . ?
Mo05 O4 2.418(4) . ?
Mo05 O19 1.920(4) . ?
Mo05 O3 1.953(5) . ?
Mo05 O1 1.699(5) . ?
Mo05 O2 1.699(5) . ?
Mo06 O22 2.252(4) . ?
Mo06 O24 2.373(4) . ?
Mo06 O13 1.909(5) . ?
Mo06 O16 1.961(4) . ?
Mo06 O14 1.709(5) . ?
Mo06 O15 1.706(5) . ?
Mo07 O21 2.276(4) . ?
Mo07 O7 1.908(4) . ?
Mo07 O23 2.327(4) . ?
Mo07 O10 1.982(5) . ?
Mo07 O8 1.710(5) . ?
Mo07 O9 1.694(5) . ?
Mo08 O22 2.261(4) . ?
Mo08 O23 2.318(4) . ?
Mo08 O13 1.917(5) . ?
Mo08 O10 1.983(5) . ?
Mo08 O11 1.691(5) . ?
Mo08 O12 1.692(5) . ?
Mo09 O34 2.235(5) 2_666 ?
Mo09 O35 2.338(5) 2_666 ?
Mo09 O32 1.978(6) 2_666 ?
Mo09 O25 1.690(5) . ?
Mo09 O27 1.940(6) . ?
Mo09 O26 1.712(6) . ?
Mo0A O34 2.203(5) . ?
Mo0A O36 2.327(5) 2_666 ?
Mo0A O32 1.988(5) . ?
Mo0A O30 1.963(6) . ?
Mo0A O31 1.704(5) . ?
Mo0A O33 1.698(6) . ?
Mo0B O36 2.300(5) 2_666 ?
Mo0B O35 2.274(5) 2_666 ?
Mo0B O27 1.910(6) . ?
Mo0B O30 1.965(6) . ?
Mo0B O29 1.700(5) . ?
Mo0B O28 1.697(6) . ?
Cu1 O4 2.324(4) . ?
Cu1 O4W 1.970(4) . ?
Cu1 N7 1.977(6) . ?
Cu1 O1W 1.986(5) . ?
Cu1 N5 1.965(6) . ?
Cu3 O4W 1.988(4) . ?
Cu3 O24 2.367(4) . ?
Cu3 N2 1.954(5) . ?
Cu3 O3W 1.983(5) . ?
Cu3 N4 1.955(5) . ?
Cu2 O4W 1.985(4) . ?
Cu2 O2W 1.995(5) . ?
Cu2 N8 1.947(5) . ?
Cu2 N3 1.937(6) . ?
N7 N8 1.365(7) . ?
N7 C1AA 1.324(8) . ?
N2 N3 1.377(7) . ?
N2 C22 1.307(8) . ?
N8 C2AA 1.312(8) . ?
N1 C22 1.347(8) . ?
N1 C23 1.474(8) . ?
N1 C21 1.356(8) . ?
N6 C0AA 1.355(8) . ?
N6 C9 1.334(8) . ?
N6 C8 1.483(8) . ?
N9 C1AA 1.351(8) . ?
N9 C13 1.475(9) . ?
N9 C2AA 1.350(8) . ?
N4 N5 1.360(7) . ?
N4 C9 1.322(8) . ?
N5 C0AA 1.314(8) . ?
N3 C21 1.287(8) . ?
C14 C13 1.520(9) . ?
C14 C15 1.380(10) . ?
C14 C16 1.371(10) . ?
C15 C18 1.397(10) . ?
C23 C24 1.516(9) . ?
C8 C7 1.500(9) . ?
C4 C2 1.396(11) . ?
C4 C6 1.388(9) . ?
C16 C17 1.376(10) . ?
C24 C26 1.363(10) . ?
C24 C25 1.368(10) . ?
C18 C19 1.379(11) . ?
C19 C17 1.351(11) . ?
C19 C20 1.533(11) . ?
C26 C28 1.383(10) . ?
C7 C6 1.380(10) . ?
C7 C5 1.385(10) . ?
C2 C3 1.379(12) . ?
C2 C1 1.503(10) . ?
C5 C3 1.394(11) . ?
C28 C29 1.379(12) . ?
C25 C27 1.367(11) . ?
C27 C29 1.368(13) . ?
C29 C30 1.510(12) . ?
N10 C1 1.467(10) . ?
N11 C20 1.459(11) . ?
C30 N12 1.596(14) . ?

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
O20 Te1 O21 92.09(17) . . ?
O20 Te1 O22 92.40(18) . . ?
O20 Te1 O23 176.78(16) . . ?
O20 Te1 O24 85.93(17) . . ?
O4 Te1 O20 86.28(17) . . ?
O4 Te1 O21 85.54(18) . . ?
O4 Te1 O22 177.22(17) . . ?
O4 Te1 O23 96.18(17) . . ?
O4 Te1 O24 96.18(17) . . ?
O21 Te1 O22 92.06(18) . . ?
O21 Te1 O24 177.29(18) . . ?
O23 Te1 O21 86.03(17) . . ?
O23 Te1 O22 85.05(17) . . ?
O23 Te1 O24 95.86(17) . . ?
O24 Te1 O22 86.16(18) . . ?
O34 Te2 O34 180.0 2_666 . ?
O36 Te2 O34 84.9(2) 2_666 . ?
O36 Te2 O34 95.1(2) . . ?
O36 Te2 O34 84.9(2) . 2_666 ?
O36 Te2 O34 95.1(2) 2_666 2_666 ?
O36 Te2 O36 180.0 . 2_666 ?
O35 Te2 O34 84.9(2) . . ?
O35 Te2 O34 95.1(2) . 2_666 ?
O35 Te2 O34 84.9(2) 2_666 2_666 ?
O35 Te2 O34 95.1(2) 2_666 . ?
O35 Te2 O36 93.4(2) 2_666 . ?
O35 Te2 O36 86.6(2) 2_666 2_666 ?
O35 Te2 O36 93.4(2) . 2_666 ?
O35 Te2 O36 86.6(2) . . ?
O35 Te2 O35 180.0 . 2_666 ?
O21 Mo03 O4 70.02(14) . . ?
O7 Mo03 O4 83.46(17) . . ?
O7 Mo03 O21 74.15(17) . . ?
O7 Mo03 O3 153.3(2) . . ?
O3 Mo03 O4 74.95(16) . . ?
O3 Mo03 O21 83.63(18) . . ?
O5 Mo03 O4 90.7(2) . . ?
O5 Mo03 O21 158.9(2) . . ?
O5 Mo03 O7 96.0(2) . . ?
O5 Mo03 O3 99.8(2) . . ?
O5 Mo03 O6 106.5(2) . . ?
O6 Mo03 O4 161.9(2) . . ?
O6 Mo03 O21 93.7(2) . . ?
O6 Mo03 O7 100.1(2) . . ?
O6 Mo03 O3 96.0(2) . . ?
O20 Mo04 O24 69.86(14) . . ?
O19 Mo04 O20 74.13(16) . . ?
O19 Mo04 O24 86.36(17) . . ?
O19 Mo04 O16 152.71(19) . . ?
O18 Mo04 O20 157.23(19) . . ?
O18 Mo04 O19 98.5(2) . . ?
O18 Mo04 O24 88.43(19) . . ?
O18 Mo04 O16 98.9(2) . . ?
O17 Mo04 O20 96.5(2) . . ?
O17 Mo04 O19 99.8(2) . . ?
O17 Mo04 O24 163.05(19) . . ?
O17 Mo04 O18 106.1(2) . . ?
O17 Mo04 O16 95.4(2) . . ?
O16 Mo04 O20 81.76(17) . . ?
O16 Mo04 O24 73.28(16) . . ?
O20 Mo05 O4 68.89(14) . . ?
O19 Mo05 O20 73.52(16) . . ?
O19 Mo05 O4 84.56(16) . . ?
O19 Mo05 O3 152.19(18) . . ?
O3 Mo05 O20 83.05(17) . . ?
O3 Mo05 O4 72.97(15) . . ?
O1 Mo05 O20 96.0(2) . . ?
O1 Mo05 O4 161.7(2) . . ?
O1 Mo05 O19 101.5(2) . . ?
O1 Mo05 O3 95.6(2) . . ?
O2 Mo05 O20 158.5(2) . . ?
O2 Mo05 O4 90.8(2) . . ?
O2 Mo05 O19 98.5(2) . . ?
O2 Mo05 O3 98.0(2) . . ?
O2 Mo05 O1 105.2(3) . . ?
O22 Mo06 O24 69.68(14) . . ?
O13 Mo06 O22 74.48(18) . . ?
O13 Mo06 O24 85.12(17) . . ?
O13 Mo06 O16 152.3(2) . . ?
O16 Mo06 O22 81.81(17) . . ?
O16 Mo06 O24 73.18(16) . . ?
O14 Mo06 O22 94.1(2) . . ?
O14 Mo06 O24 160.6(2) . . ?
O14 Mo06 O13 101.1(2) . . ?
O14 Mo06 O16 94.6(2) . . ?
O15 Mo06 O22 159.9(2) . . ?
O15 Mo06 O24 90.9(2) . . ?
O15 Mo06 O13 99.3(2) . . ?
O15 Mo06 O16 98.2(2) . . ?
O15 Mo06 O14 106.0(3) . . ?
O21 Mo07 O23 69.87(14) . . ?
O7 Mo07 O21 72.78(17) . . ?
O7 Mo07 O23 86.12(17) . . ?
O7 Mo07 O10 152.01(19) . . ?
O10 Mo07 O21 82.15(18) . . ?
O10 Mo07 O23 73.48(16) . . ?
O8 Mo07 O21 94.1(2) . . ?
O8 Mo07 O7 100.0(2) . . ?
O8 Mo07 O23 160.5(2) . . ?
O8 Mo07 O10 93.9(2) . . ?
O9 Mo07 O21 159.2(2) . . ?
O9 Mo07 O7 100.4(2) . . ?
O9 Mo07 O23 90.4(2) . . ?
O9 Mo07 O10 98.7(2) . . ?
O9 Mo07 O8 106.5(3) . . ?
O22 Mo08 O23 69.63(14) . . ?
O13 Mo08 O22 74.12(17) . . ?
O13 Mo08 O23 87.08(17) . . ?
O13 Mo08 O10 153.22(18) . . ?
O10 Mo08 O22 81.70(17) . . ?
O10 Mo08 O23 73.66(16) . . ?
O11 Mo08 O22 160.3(2) . . ?
O11 Mo08 O23 91.7(2) . . ?
O11 Mo08 O13 99.6(2) . . ?
O11 Mo08 O10 99.4(2) . . ?
O11 Mo08 O12 104.7(2) . . ?
O12 Mo08 O22 94.8(2) . . ?
O12 Mo08 O23 160.4(2) . . ?
O12 Mo08 O13 100.5(2) . . ?
O12 Mo08 O10 92.7(2) . . ?
O34 Mo09 O35 69.46(16) 2_666 2_666 ?
O32 Mo09 O34 73.54(19) 2_666 2_666 ?
O32 Mo09 O35 83.14(19) 2_666 2_666 ?
O25 Mo09 O34 95.0(2) . 2_666 ?
O25 Mo09 O35 163.0(2) . 2_666 ?
O25 Mo09 O32 99.3(3) . 2_666 ?
O25 Mo09 O27 98.3(3) . . ?
O25 Mo09 O26 104.6(3) . . ?
O27 Mo09 O34 84.2(2) . 2_666 ?
O27 Mo09 O35 74.14(19) . 2_666 ?
O27 Mo09 O32 152.6(2) . 2_666 ?
O26 Mo09 O34 159.4(2) . 2_666 ?
O26 Mo09 O35 91.7(2) . 2_666 ?
O26 Mo09 O32 96.6(3) . 2_666 ?
O26 Mo09 O27 99.1(3) . . ?
O34 Mo0A O36 70.35(17) . 2_666 ?
O32 Mo0A O34 74.07(19) . . ?
O32 Mo0A O36 82.58(19) . 2_666 ?
O30 Mo0A O34 85.2(2) . . ?
O30 Mo0A O36 74.3(2) . 2_666 ?
O30 Mo0A O32 153.1(2) . . ?
O31 Mo0A O34 159.5(2) . . ?
O31 Mo0A O36 91.7(2) . 2_666 ?
O31 Mo0A O32 94.4(3) . . ?
O31 Mo0A O30 99.8(3) . . ?
O33 Mo0A O34 93.7(2) . . ?
O33 Mo0A O36 162.8(2) . 2_666 ?
O33 Mo0A O32 99.5(3) . . ?
O33 Mo0A O30 98.7(3) . . ?
O33 Mo0A O31 105.0(3) . . ?
O35 Mo0B O36 70.74(15) 2_666 2_666 ?
O27 Mo0B O36 83.8(2) . 2_666 ?
O27 Mo0B O35 76.2(2) . 2_666 ?
O27 Mo0B O30 152.8(2) . . ?
O30 Mo0B O36 74.90(19) . 2_666 ?
O30 Mo0B O35 80.9(2) . 2_666 ?
O29 Mo0B O36 161.7(2) . 2_666 ?
O29 Mo0B O35 92.8(2) . 2_666 ?
O29 Mo0B O27 100.5(3) . . ?
O29 Mo0B O30 95.1(3) . . ?
O28 Mo0B O36 90.8(2) . 2_666 ?
O28 Mo0B O35 160.8(2) . 2_666 ?
O28 Mo0B O27 96.9(3) . . ?
O28 Mo0B O30 99.9(3) . . ?
O28 Mo0B O29 106.2(3) . . ?
O4W Cu1 O4 99.84(15) . . ?
O4W Cu1 N7 89.1(2) . . ?
O4W Cu1 O1W 164.91(19) . . ?
N7 Cu1 O4 97.95(18) . . ?
N7 Cu1 O1W 91.5(2) . . ?
O1W Cu1 O4 95.01(18) . . ?
N5 Cu1 O4 91.21(18) . . ?
N5 Cu1 O4W 88.1(2) . . ?
N5 Cu1 N7 170.8(2) . . ?
N5 Cu1 O1W 88.9(2) . . ?
O4W Cu3 O24 97.05(16) . . ?
N2 Cu3 O4W 88.0(2) . . ?
N2 Cu3 O24 93.69(18) . . ?
N2 Cu3 O3W 89.4(2) . . ?
N2 Cu3 N4 172.2(2) . . ?
O3W Cu3 O4W 159.80(19) . . ?
O3W Cu3 O24 103.11(19) . . ?
N4 Cu3 O4W 88.2(2) . . ?
N4 Cu3 O24 93.53(18) . . ?
N4 Cu3 O3W 91.8(2) . . ?
O4W Cu2 O2W 163.9(2) . . ?
N8 Cu2 O4W 89.1(2) . . ?
N8 Cu2 O2W 89.4(2) . . ?
N3 Cu2 O4W 90.1(2) . . ?
N3 Cu2 O2W 91.6(2) . . ?
N3 Cu2 N8 179.1(2) . . ?
Te1 O20 Mo04 104.80(17) . . ?
Te1 O20 Mo05 105.63(18) . . ?
Mo04 O20 Mo05 92.46(15) . . ?
Te1 O4 Mo03 99.79(16) . . ?
Te1 O4 Mo05 99.19(17) . . ?
Te1 O4 Cu1 126.37(19) . . ?
Mo03 O4 Mo05 89.37(13) . . ?
Cu1 O4 Mo03 115.83(18) . . ?
Cu1 O4 Mo05 118.81(17) . . ?
Mo04 O19 Mo05 114.8(2) . . ?
Te1 O21 Mo03 104.65(17) . . ?
Te1 O21 Mo07 102.93(17) . . ?
Mo03 O21 Mo07 92.41(17) . . ?
Cu1 O4W Cu3 115.1(2) . . ?
Cu1 O4W Cu2 115.9(2) . . ?
Cu2 O4W Cu3 116.3(2) . . ?
Mo07 O7 Mo03 115.9(2) . . ?
Te1 O22 Mo06 104.21(18) . . ?
Te1 O22 Mo08 103.58(18) . . ?
Mo06 O22 Mo08 91.69(15) . . ?
Te1 O23 Mo07 101.15(16) . . ?
Te1 O23 Mo08 101.70(17) . . ?
Mo08 O23 Mo07 92.73(14) . . ?
Mo03 O3 Mo05 119.6(2) . . ?
Te2 O34 Mo09 104.5(2) . 2_666 ?
Te2 O34 Mo0A 104.4(2) . . ?
Mo0A O34 Mo09 95.44(18) . 2_666 ?
Te1 O24 Mo04 99.42(16) . . ?
Te1 O24 Mo06 99.95(16) . . ?
Te1 O24 Cu3 127.9(2) . . ?
Mo04 O24 Mo06 90.76(15) . . ?
Cu3 O24 Mo04 115.27(17) . . ?
Cu3 O24 Mo06 116.27(16) . . ?
N8 N7 Cu1 119.5(4) . . ?
C1AA N7 Cu1 132.7(5) . . ?
C1AA N7 N8 107.8(5) . . ?
Te2 O36 Mo0A 100.1(2) . 2_666 ?
Te2 O36 Mo0B 100.81(19) . 2_666 ?
Mo0B O36 Mo0A 91.46(16) 2_666 2_666 ?
Te2 O35 Mo09 101.06(18) . 2_666 ?
Te2 O35 Mo0B 101.85(18) . 2_666 ?
Mo0B O35 Mo09 89.66(17) 2_666 2_666 ?
Mo06 O13 Mo08 115.6(2) . . ?
Mo07 O10 Mo08 115.9(2) . . ?
Mo09 O32 Mo0A 111.8(2) 2_666 . ?
Mo04 O16 Mo06 118.9(2) . . ?
N3 N2 Cu3 122.4(4) . . ?
C22 N2 Cu3 130.2(5) . . ?
C22 N2 N3 107.3(5) . . ?
N7 N8 Cu2 121.3(4) . . ?
C2AA N8 Cu2 130.8(5) . . ?
C2AA N8 N7 107.8(5) . . ?
C22 N1 C23 126.1(6) . . ?
C22 N1 C21 104.4(6) . . ?
C21 N1 C23 129.1(6) . . ?
C0AA N6 C8 125.6(6) . . ?
C9 N6 C0AA 105.9(6) . . ?
C9 N6 C8 128.3(6) . . ?
C1AA N9 C13 127.7(6) . . ?
C2AA N9 C1AA 107.0(6) . . ?
C2AA N9 C13 125.2(6) . . ?
N5 N4 Cu3 119.9(4) . . ?
C9 N4 Cu3 133.6(5) . . ?
C9 N4 N5 106.4(5) . . ?
N4 N5 Cu1 120.7(4) . . ?
C0AA N5 Cu1 131.0(5) . . ?
C0AA N5 N4 108.3(6) . . ?
N2 N3 Cu2 119.3(4) . . ?
C21 N3 Cu2 134.0(5) . . ?
C21 N3 N2 106.6(6) . . ?
Mo0B O27 Mo09 115.3(2) . . ?
Mo0A O30 Mo0B 115.0(2) . . ?
N7 C1AA N9 108.4(6) . . ?
N5 C0AA N6 109.0(6) . . ?
C15 C14 C13 122.0(7) . . ?
C16 C14 C13 121.1(7) . . ?
C16 C14 C15 116.9(7) . . ?
N9 C13 C14 112.8(6) . . ?
C14 C15 C18 121.3(8) . . ?
N2 C22 N1 110.2(6) . . ?
N4 C9 N6 110.4(7) . . ?
N1 C23 C24 109.1(5) . . ?
N6 C8 C7 110.2(6) . . ?
C6 C4 C2 119.7(8) . . ?
N8 C2AA N9 109.0(6) . . ?
N3 C21 N1 111.4(6) . . ?
C14 C16 C17 122.1(8) . . ?
C26 C24 C23 121.6(6) . . ?
C26 C24 C25 119.4(7) . . ?
C25 C24 C23 118.9(7) . . ?
C19 C18 C15 119.7(8) . . ?
C18 C19 C20 121.9(8) . . ?
C17 C19 C18 119.0(8) . . ?
C17 C19 C20 118.9(8) . . ?
C24 C26 C28 121.2(7) . . ?
C6 C7 C8 120.6(7) . . ?
C6 C7 C5 118.2(7) . . ?
C5 C7 C8 121.2(7) . . ?
C4 C2 C1 120.0(9) . . ?
C3 C2 C4 119.0(7) . . ?
C3 C2 C1 120.9(8) . . ?
C7 C6 C4 121.7(7) . . ?
C7 C5 C3 120.8(8) . . ?
C2 C3 C5 120.6(8) . . ?
C19 C17 C16 121.0(8) . . ?
C29 C28 C26 119.3(8) . . ?
C27 C25 C24 119.5(8) . . ?
C25 C27 C29 122.0(8) . . ?
C28 C29 C30 119.3(10) . . ?
C27 C29 C28 118.5(8) . . ?
C27 C29 C30 122.1(9) . . ?
N10 C1 C2 111.2(7) . . ?
N11 C20 C19 113.6(8) . . ?
C29 C30 N12 103.5(9) . . ?

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

data_y_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1985482'
loop_
_audit_author_name
_audit_author_address
'Aixiang Tian'
;Department of Chemistry, Bohai University
China
;
_audit_update_record             
;
2020-02-21 deposited with the CCDC.	2021-03-02 downloaded from the CCDC.
;
_audit_creation_date             2019-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C20 H28 Co4 Cr2 Mo12 N8 O64), 6(H2 O)'
_chemical_formula_sum            'C10 H26 Co2 Cr Mo6 N4 O38'
_chemical_formula_weight         1555.85
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.6306(6)
_cell_length_b                   17.2039(10)
_cell_length_c                   14.0285(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.1960(10)
_cell_angle_gamma                90
_cell_volume                     2437.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2504
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.465
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15318
_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         26.379
_diffrn_reflns_theta_min         1.933
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3415
_reflns_number_total             4978
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4978
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.022
_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)+(0.0430P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0939
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Everything fixed:
 O3W, H3WA, H3WB, O2W, H2WA, H2WB
2.b Free rotating group:
 O1W(H1WA,H1WB)
2.c Rotating group:
 O5W(H5WA,H5WB), O4W(H4WA,H4WB)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo3 Mo 0.81822(5) 0.34019(3) 0.44753(4) 0.02463(14) Uani 1 1 d . . . . .
Mo1 Mo 0.86459(5) 0.67103(3) 0.41684(4) 0.02610(14) Uani 1 1 d . . . . .
Mo2 Mo 0.68345(5) 0.50971(3) 0.35901(4) 0.02659(14) Uani 1 1 d . . . . .
Co1 Co 0.50166(7) 0.25605(5) 0.44428(6) 0.02440(19) Uani 1 1 d . . . . .
Cr1 Cr 1.000000 0.500000 0.500000 0.0199(3) Uani 1 2 d S T P . .
O6 O 1.1060(3) 0.4538(2) 0.6292(3) 0.0221(8) Uani 1 1 d . . . . .
O5 O 0.8281(3) 0.4631(2) 0.5083(3) 0.0213(8) Uani 1 1 d . . . . .
O7 O 0.9505(4) 0.3196(2) 0.5739(3) 0.0266(9) Uani 1 1 d . . . . .
O10 O 1.0115(3) 0.3956(2) 0.4444(3) 0.0224(8) Uani 1 1 d . . . . .
O4 O 0.7210(3) 0.6085(2) 0.4310(3) 0.0277(9) Uani 1 1 d . . . . .
O9 O 0.7428(4) 0.4085(2) 0.3351(3) 0.0300(9) Uani 1 1 d . . . . .
O13 O 0.5989(4) 0.1565(2) 0.4276(3) 0.0334(10) Uani 1 1 d . . . . .
O5W O 0.4097(4) 0.3624(2) 0.4417(3) 0.0366(11) Uani 1 1 d . . . . .
H5WA H 0.328742 0.359889 0.402597 0.055 Uiso 1 1 d GR . . . .
H5WB H 0.445015 0.397137 0.413383 0.055 Uiso 1 1 d GR . . . .
O12 O 0.6808(4) 0.3190(2) 0.4836(3) 0.0314(10) Uani 1 1 d . . . . .
O4W O 0.3192(4) 0.1976(3) 0.4053(3) 0.0425(12) Uani 1 1 d . . . . .
H4WA H 0.274300 0.197090 0.336913 0.064 Uiso 1 1 d GR . . . .
H4WB H 0.257902 0.223339 0.427852 0.064 Uiso 1 1 d GR . . . .
N1 N 0.4964(4) 0.2662(3) 0.2917(3) 0.0245(11) Uani 1 1 d . . . . .
O11 O 0.8393(4) 0.2625(2) 0.3806(3) 0.0390(11) Uani 1 1 d . . . . .
O2 O 0.8009(4) 0.7010(2) 0.2964(3) 0.0399(11) Uani 1 1 d . . . . .
O8 O 0.5473(4) 0.4871(2) 0.3943(3) 0.0390(11) Uani 1 1 d . . . . .
O15 O 0.6837(5) 0.0926(3) 0.3232(3) 0.0462(12) Uani 1 1 d . . . . .
O3 O 0.8460(4) 0.7473(2) 0.4888(3) 0.0400(11) Uani 1 1 d . . . . .
O1 O 0.6253(4) 0.5411(3) 0.2391(3) 0.0436(12) Uani 1 1 d . . . . .
N2 N 0.5130(4) 0.2579(3) 0.0986(3) 0.0270(11) Uani 1 1 d . . . . .
C2 C 0.5574(5) 0.2056(3) 0.2647(4) 0.0253(13) Uani 1 1 d . . . . .
C3 C 0.5651(6) 0.2021(4) 0.1670(4) 0.0301(14) Uani 1 1 d . . . . .
H3 H 0.607419 0.160053 0.148727 0.036 Uiso 1 1 calc R . . . .
C1 C 0.6178(6) 0.1457(3) 0.3426(4) 0.0279(14) Uani 1 1 d . . . . .
C5 C 0.4460(6) 0.3209(3) 0.2258(4) 0.0289(14) Uani 1 1 d . . . . .
H5 H 0.402436 0.362569 0.243795 0.035 Uiso 1 1 calc R . . . .
C4 C 0.4565(6) 0.3177(3) 0.1293(4) 0.0315(14) Uani 1 1 d . . . . .
H4 H 0.422936 0.358493 0.085186 0.038 Uiso 1 1 calc R . . . .
O1W O 0.7495(6) 0.4847(4) 0.6699(5) 0.0770(18) Uani 1 1 d . . . . .
H1WA H 0.778604 0.453525 0.718658 0.115 Uiso 1 1 d G . . . .
H1WB H 0.793130 0.479084 0.628883 0.115 Uiso 1 1 d G . . . .
O3W O 1.059560 0.475300 0.802270 0.104 Uani 1 1 d . . . . .
H3WA H 1.039860 0.463240 0.749860 0.157 Uiso 1 1 d . . . . .
H3WB H 0.992000 0.505870 0.797710 0.157 Uiso 1 1 d . . . . .
O2W O 1.095630 0.365000 0.288140 0.091 Uani 1 1 d . . . . .
H2WA H 1.124380 0.393430 0.241410 0.137 Uiso 1 1 d . . . . .
H2WB H 1.031090 0.348200 0.314430 0.137 Uiso 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
Mo3 O5 2.270(4) . ?
Mo3 O7 1.921(4) . ?
Mo3 O10 2.278(3) . ?
Mo3 O9 1.929(4) . ?
Mo3 O12 1.728(4) . ?
Mo3 O11 1.689(4) . ?
Mo1 O6 2.292(4) 3_766 ?
Mo1 O7 1.936(4) 3_766 ?
Mo1 O10 2.288(4) 3_766 ?
Mo1 O4 1.928(4) . ?
Mo1 O2 1.692(4) . ?
Mo1 O3 1.703(4) . ?
Mo2 O6 2.280(3) 3_766 ?
Mo2 O5 2.320(4) . ?
Mo2 O4 1.953(4) . ?
Mo2 O9 1.917(4) . ?
Mo2 O8 1.714(4) . ?
Mo2 O1 1.689(4) . ?
Co1 O13 2.050(4) . ?
Co1 O5W 2.069(4) . ?
Co1 O12 2.109(4) . ?
Co1 O4W 2.101(4) . ?
Co1 N1 2.130(4) . ?
Co1 N2 2.143(4) 4_566 ?
Cr1 O6 1.978(3) 3_766 ?
Cr1 O6 1.977(3) . ?
Cr1 O5 1.972(3) 3_766 ?
Cr1 O5 1.972(3) . ?
Cr1 O10 1.977(4) 3_766 ?
Cr1 O10 1.977(4) . ?
O13 C1 1.284(6) . ?
O5W H5WA 0.8650 . ?
O5W H5WB 0.8661 . ?
O4W H4WA 0.9290 . ?
O4W H4WB 0.9212 . ?
N1 C2 1.344(7) . ?
N1 C5 1.310(7) . ?
O15 C1 1.232(7) . ?
N2 C3 1.348(7) . ?
N2 C4 1.329(7) . ?
C2 C3 1.399(7) . ?
C2 C1 1.493(8) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.394(8) . ?
C4 H4 0.9300 . ?
O1W H1WA 0.8487 . ?
O1W H1WB 0.8499 . ?
O3W H3WA 0.7289 . ?
O3W H3WB 0.8762 . ?
O2W H2WA 0.9421 . ?
O2W H2WB 0.9210 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Mo3 O10 71.43(12) . . ?
O7 Mo3 O5 83.70(14) . . ?
O7 Mo3 O10 71.95(14) . . ?
O7 Mo3 O9 149.84(16) . . ?
O9 Mo3 O5 72.44(14) . . ?
O9 Mo3 O10 82.92(14) . . ?
O12 Mo3 O5 91.78(15) . . ?
O12 Mo3 O7 97.66(17) . . ?
O12 Mo3 O10 160.82(16) . . ?
O12 Mo3 O9 101.20(17) . . ?
O11 Mo3 O5 161.39(16) . . ?
O11 Mo3 O7 100.46(19) . . ?
O11 Mo3 O10 92.46(16) . . ?
O11 Mo3 O9 96.94(19) . . ?
O11 Mo3 O12 105.49(19) . . ?
O7 Mo1 O6 82.63(14) 3_766 3_766 ?
O7 Mo1 O10 71.47(13) 3_766 3_766 ?
O10 Mo1 O6 71.18(12) 3_766 3_766 ?
O4 Mo1 O6 71.80(14) . 3_766 ?
O4 Mo1 O7 149.26(15) . 3_766 ?
O4 Mo1 O10 84.06(14) . 3_766 ?
O2 Mo1 O6 92.94(17) . 3_766 ?
O2 Mo1 O7 97.05(17) . 3_766 ?
O2 Mo1 O10 161.15(17) . 3_766 ?
O2 Mo1 O4 100.95(18) . . ?
O2 Mo1 O3 105.8(2) . . ?
O3 Mo1 O6 159.99(17) . 3_766 ?
O3 Mo1 O7 101.51(18) . 3_766 ?
O3 Mo1 O10 91.39(18) . 3_766 ?
O3 Mo1 O4 97.31(18) . . ?
O6 Mo2 O5 70.78(12) 3_766 . ?
O4 Mo2 O6 71.67(13) . 3_766 ?
O4 Mo2 O5 82.14(14) . . ?
O9 Mo2 O6 83.91(14) . 3_766 ?
O9 Mo2 O5 71.47(14) . . ?
O9 Mo2 O4 148.82(16) . . ?
O8 Mo2 O6 159.99(17) . 3_766 ?
O8 Mo2 O5 92.43(17) . . ?
O8 Mo2 O4 95.88(17) . . ?
O8 Mo2 O9 101.42(18) . . ?
O1 Mo2 O6 91.72(17) . 3_766 ?
O1 Mo2 O5 160.51(16) . . ?
O1 Mo2 O4 100.89(19) . . ?
O1 Mo2 O9 98.89(19) . . ?
O1 Mo2 O8 106.3(2) . . ?
O13 Co1 O5W 171.24(15) . . ?
O13 Co1 O12 90.71(16) . . ?
O13 Co1 O4W 91.60(17) . . ?
O13 Co1 N1 79.04(16) . . ?
O13 Co1 N2 98.63(17) . 4_566 ?
O5W Co1 O12 86.22(16) . . ?
O5W Co1 O4W 91.47(17) . . ?
O5W Co1 N1 92.63(17) . . ?
O5W Co1 N2 89.68(17) . 4_566 ?
O12 Co1 N1 87.65(16) . . ?
O12 Co1 N2 91.84(16) . 4_566 ?
O4W Co1 O12 177.69(17) . . ?
O4W Co1 N1 92.61(16) . . ?
O4W Co1 N2 88.00(17) . 4_566 ?
N1 Co1 N2 177.60(18) . 4_566 ?
O6 Cr1 O6 180.00(19) . 3_766 ?
O5 Cr1 O6 84.83(14) 3_766 . ?
O5 Cr1 O6 84.83(14) . 3_766 ?
O5 Cr1 O6 95.17(14) 3_766 3_766 ?
O5 Cr1 O6 95.17(14) . . ?
O5 Cr1 O5 180.0 3_766 . ?
O5 Cr1 O10 95.53(14) 3_766 . ?
O5 Cr1 O10 84.47(14) 3_766 3_766 ?
O5 Cr1 O10 95.53(14) . 3_766 ?
O5 Cr1 O10 84.47(14) . . ?
O10 Cr1 O6 84.76(15) 3_766 3_766 ?
O10 Cr1 O6 95.24(15) . 3_766 ?
O10 Cr1 O6 84.76(15) . . ?
O10 Cr1 O6 95.24(15) 3_766 . ?
O10 Cr1 O10 180.0 3_766 . ?
Mo2 O6 Mo1 93.52(12) 3_766 3_766 ?
Cr1 O6 Mo1 101.96(15) . 3_766 ?
Cr1 O6 Mo2 102.81(14) . 3_766 ?
Mo3 O5 Mo2 92.48(13) . . ?
Cr1 O5 Mo3 102.28(14) . . ?
Cr1 O5 Mo2 101.57(14) . . ?
Mo3 O7 Mo1 118.80(18) . 3_766 ?
Mo3 O10 Mo1 93.26(13) . 3_766 ?
Cr1 O10 Mo3 101.82(14) . . ?
Cr1 O10 Mo1 102.09(15) . 3_766 ?
Mo1 O4 Mo2 118.23(18) . . ?
Mo2 O9 Mo3 119.07(19) . . ?
C1 O13 Co1 117.3(4) . . ?
Co1 O5W H5WA 109.8 . . ?
Co1 O5W H5WB 110.4 . . ?
H5WA O5W H5WB 103.4 . . ?
Mo3 O12 Co1 144.0(2) . . ?
Co1 O4W H4WA 114.0 . . ?
Co1 O4W H4WB 112.0 . . ?
H4WA O4W H4WB 99.7 . . ?
C2 N1 Co1 110.9(4) . . ?
C5 N1 Co1 130.1(4) . . ?
C5 N1 C2 119.0(5) . . ?
C3 N2 Co1 121.4(4) . 4_565 ?
C4 N2 Co1 121.7(4) . 4_565 ?
C4 N2 C3 116.5(5) . . ?
N1 C2 C3 119.4(5) . . ?
N1 C2 C1 117.6(5) . . ?
C3 C2 C1 123.0(5) . . ?
N2 C3 C2 122.1(5) . . ?
N2 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
O13 C1 C2 115.1(5) . . ?
O15 C1 O13 125.3(6) . . ?
O15 C1 C2 119.6(5) . . ?
N1 C5 H5 119.4 . . ?
N1 C5 C4 121.2(5) . . ?
C4 C5 H5 119.4 . . ?
N2 C4 C5 121.8(6) . . ?
N2 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
H1WA O1W H1WB 109.5 . . ?
H3WA O3W H3WB 97.3 . . ?
H2WA O2W H2WB 152.3 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 0.500 0.000 238 79 ' '
2 0.001 1.000 0.500 239 79 ' '
3 0.021 0.679 0.222 7 4 ' '
4 0.021 0.821 0.722 7 4 ' '
5 0.979 0.179 0.278 7 4 ' '
6 0.979 0.321 0.778 7 4 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
