# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_koko805
_database_code_depnum_ccdc_archive 'CCDC 1958821'
loop_
_audit_author_name
_audit_author_address
'Iryna Omelchenko'
;SSI Institute for Single Crystals, Kharkiv
Ukraine
;
_audit_update_record             
;
2019-10-11 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;
_audit_creation_date             2018-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Mo7 O26 V, 0.5(H8 N2), 2(C4 H17 Cu N3 O2), 1.5(H2 O)'
_chemical_formula_sum            'C8 H41 Cu2 Mo7 N7 O31.50 V'
_chemical_formula_weight         1589.08
_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'
V V 0.3005 0.5294 '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                   9.8374(5)
_cell_length_b                   13.8773(7)
_cell_length_c                   14.1652(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.260(5)
_cell_angle_gamma                90
_cell_volume                     1930.65(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2051
_cell_measurement_temperature    298
_cell_measurement_theta_max      30.5150
_cell_measurement_theta_min      3.2580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.609
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.734
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1530
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12738
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         32.480
_diffrn_reflns_theta_min         3.233
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1827
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -66.00    4.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.5425  -77.0000  150.0000 70

#__ type_ start__ end____ width___ exp.time_
  2 omega  -24.00   63.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7925  -99.0000  -60.0000 87

#__ type_ start__ end____ width___ exp.time_
  3 omega   39.00   89.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7925   57.0000   90.0000 50

#__ type_ start__ end____ width___ exp.time_
  4 omega  -40.00   28.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7925  -19.0000  -30.0000 68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0425700000
_diffrn_orient_matrix_UB_12      -0.0258787000
_diffrn_orient_matrix_UB_13      0.0332118000
_diffrn_orient_matrix_UB_21      0.0562234000
_diffrn_orient_matrix_UB_22      0.0076424000
_diffrn_orient_matrix_UB_23      -0.0282745000
_diffrn_orient_matrix_UB_31      0.0154509000
_diffrn_orient_matrix_UB_32      0.0434082000
_diffrn_orient_matrix_UB_33      0.0247983000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4122
_reflns_number_total             6128
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_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       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58)'
_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         1.983
_refine_diff_density_min         -2.025
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         6128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0754P)²+3.8427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1721
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All N(H,H,H,H) groups, All O(H,H) groups
2. Shared sites
{V1, Mo1}
3. Uiso/Uaniso restraints and constraints
Uanis(V1) = Uanis(Mo1)
4. Others
 Fixed Sof: Mo1(0.5) V1(0.5) H1SC(0.5) H1SD(0.5) H1SE(0.5) H1SF(0.5) O3S(0.75)
 H3SA(0.75) H3SB(0.75)
5.a Riding coordinates:
 N1S(H1SC,H1SD,H1SE,H1SF), O1S(H1SA,H1SB), O2S(H2SA,H2SB), O3S(H3SA,H3SB)
5.b Ternary CH refined with riding coordinates:
 N2(H2)
5.c Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N3(H3A,H3B), C1(H1C,H1D), C2(H2A,H2B), C3(H3C,H3D), C4(H4A,H4B)
;
_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 0.11709(7) -0.02791(5) 0.09743(5) 0.03048(17) Uani 0.5 1 d . . . A 4
Mo2 Mo 0.14822(6) -0.14117(4) -0.09762(4) 0.03443(15) Uani 1 1 d . . . . .
Mo3 Mo 0.18160(6) 0.06364(4) -0.20453(5) 0.03889(16) Uani 1 1 d . . . . .
Mo4 Mo 0.14909(6) 0.17351(4) -0.00628(4) 0.03415(15) Uani 1 1 d . . . . .
V1 V 0.11709(7) -0.02791(5) 0.09743(5) 0.03048(17) Uani 0.5 1 d . . . A 3
O1 O 0.0851(5) -0.1503(3) 0.0328(3) 0.0335(10) Uani 1 1 d . . . . .
O2 O 0.0492(5) -0.0598(3) 0.2025(4) 0.0388(10) Uani 1 1 d . . . . .
O3 O 0.0840(5) 0.1083(3) 0.1068(3) 0.0344(9) Uani 1 1 d . . . . .
O4 O 0.2828(5) -0.0318(4) 0.1230(4) 0.0418(11) Uani 1 1 d . . . . .
O5 O 0.1070(5) -0.2525(4) -0.1401(4) 0.0465(12) Uani 1 1 d . . . . .
O6 O 0.1447(5) -0.0717(4) -0.2136(4) 0.0407(11) Uani 1 1 d . . . . .
O7 O 0.3200(5) -0.1459(4) -0.0685(4) 0.0436(12) Uani 1 1 d . . . . .
O8 O 0.3530(6) 0.0572(4) -0.1762(4) 0.0493(13) Uani 1 1 d . . . . .
O9 O 0.1694(7) 0.0953(4) -0.3213(4) 0.0569(14) Uani 1 1 d . . . . .
O10 O 0.1446(5) 0.1808(3) -0.1405(4) 0.0405(11) Uani 1 1 d . . . . .
O11 O 0.3196(5) 0.1639(4) 0.0214(4) 0.0447(12) Uani 1 1 d . . . . .
O12 O 0.1119(6) 0.2916(3) 0.0190(4) 0.0490(13) Uani 1 1 d . . . . .
O13 O 0.1197(5) 0.0167(3) -0.0490(3) 0.0344(10) Uani 1 1 d . . . . .
N1S N 0.500000 0.000000 0.000000 0.0411(19) Uani 1 2 d S T P . .
H1SC H 0.562440 -0.041010 0.013080 0.062 Uiso 0.5 1 d R . . . .
H1SD H 0.437640 -0.005950 0.038720 0.062 Uiso 0.5 1 d R . . . .
H1SE H 0.533160 0.056570 0.004330 0.062 Uiso 0.5 1 d R . . . .
H1SF H 0.466960 -0.009360 -0.055890 0.062 Uiso 0.5 1 d R . . . .
Cu1 Cu 0.26875(12) 0.06895(7) 0.36644(9) 0.0563(3) Uani 1 1 d . . . . .
O1S O 0.2219(10) -0.0659(5) 0.3943(7) 0.097(3) Uani 1 1 d . . . . .
H1SA H 0.287453 -0.096378 0.426940 0.146 Uiso 1 1 d R . . . .
H1SB H 0.214783 -0.093348 0.340660 0.146 Uiso 1 1 d R . . . .
O2S O 0.3548(7) 0.0820(4) 0.5234(5) 0.0639(17) Uani 1 1 d . . . . .
H2SA H 0.443246 0.098567 0.520752 0.096 Uiso 1 1 d R . . . .
H2SB H 0.318646 0.131557 0.550752 0.096 Uiso 1 1 d R . . . .
N1 N 0.4486(9) 0.0309(6) 0.3187(6) 0.066(2) Uani 1 1 d . . . . .
H1A H 0.497162 -0.000677 0.363706 0.079 Uiso 1 1 calc R . . . .
H1B H 0.435529 -0.008286 0.269227 0.079 Uiso 1 1 calc R . . . .
N2 N 0.3167(10) 0.1995(5) 0.3202(6) 0.068(2) Uani 1 1 d . . . . .
H2 H 0.354929 0.237439 0.373684 0.081 Uiso 1 1 calc R . . . .
N3 N 0.0813(10) 0.1208(7) 0.3667(7) 0.079(3) Uani 1 1 d . . . . .
H3A H 0.028678 0.092653 0.321569 0.095 Uiso 1 1 calc R . . . .
H3B H 0.046319 0.109210 0.422147 0.095 Uiso 1 1 calc R . . . .
C1 C 0.5236(12) 0.1167(8) 0.2907(8) 0.073(3) Uani 1 1 d . . . . .
H1C H 0.586354 0.100323 0.242766 0.087 Uiso 1 1 calc R . . . .
H1D H 0.575137 0.143721 0.344800 0.087 Uiso 1 1 calc R . . . .
C2 C 0.4206(13) 0.1870(7) 0.2526(7) 0.074(3) Uani 1 1 d . . . . .
H2A H 0.463965 0.248342 0.241154 0.089 Uiso 1 1 calc R . . . .
H2B H 0.379391 0.163697 0.193082 0.089 Uiso 1 1 calc R . . . .
C3 C 0.1928(13) 0.2468(7) 0.2818(8) 0.075(3) Uani 1 1 d . . . . .
H3C H 0.165604 0.221011 0.219992 0.090 Uiso 1 1 calc R . . . .
H3D H 0.207246 0.315662 0.275970 0.090 Uiso 1 1 calc R . . . .
C4 C 0.0876(12) 0.2271(7) 0.3495(8) 0.074(3) Uani 1 1 d . . . . .
H4A H -0.000204 0.250002 0.324100 0.089 Uiso 1 1 calc R . . . .
H4B H 0.109626 0.260480 0.408553 0.089 Uiso 1 1 calc R . . . .
O3S O -0.0168(9) 0.1636(6) 0.5549(6) 0.066(2) Uani 0.75 1 d . . . . .
H3SA H -0.041190 0.210413 0.586696 0.099 Uiso 0.75 1 d R . . . .
H3SB H -0.087930 0.123593 0.555326 0.099 Uiso 0.75 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
Mo1 Mo2 3.2084(10) . ?
Mo1 Mo4 3.1817(9) . ?
Mo1 O1 1.946(4) . ?
Mo1 O2 1.723(5) . ?
Mo1 O3 1.924(5) . ?
Mo1 O4 1.650(5) . ?
Mo1 O13 2.396(5) 3 ?
Mo1 O13 2.166(5) . ?
Mo2 O1 1.985(5) . ?
Mo2 O3 2.326(5) 3 ?
Mo2 O5 1.698(5) . ?
Mo2 O6 1.904(5) . ?
Mo2 O7 1.718(5) . ?
Mo2 O13 2.318(4) . ?
Mo3 O2 2.273(5) 3 ?
Mo3 O6 1.916(5) . ?
Mo3 O8 1.713(6) . ?
Mo3 O9 1.709(6) . ?
Mo3 O10 1.907(5) . ?
Mo3 O13 2.409(5) . ?
Mo4 O1 2.336(4) 3 ?
Mo4 O3 1.977(5) . ?
Mo4 O10 1.902(5) . ?
Mo4 O11 1.706(5) . ?
Mo4 O12 1.721(5) . ?
Mo4 O13 2.273(4) . ?
V1 O1 1.946(4) . ?
V1 O2 1.723(5) . ?
V1 O3 1.924(5) . ?
V1 O4 1.650(5) . ?
V1 O13 2.166(5) . ?
V1 O13 2.396(5) 3 ?
N1S H1SC 0.8500 3_655 ?
N1S H1SC 0.8500 . ?
N1S H1SD 0.8498 . ?
N1S H1SD 0.8498 3_655 ?
N1S H1SE 0.8510 3_655 ?
N1S H1SE 0.8510 . ?
N1S H1SF 0.8485 3_655 ?
N1S H1SF 0.8485 . ?
Cu1 O1S 1.972(7) . ?
Cu1 O2S 2.341(7) . ?
Cu1 N1 2.001(8) . ?
Cu1 N2 1.993(8) . ?
Cu1 N3 1.979(10) . ?
O1S H1SA 0.8808 . ?
O1S H1SB 0.8489 . ?
O2S H2SA 0.9024 . ?
O2S H2SB 0.8751 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C1 1.467(13) . ?
N2 H2 0.9800 . ?
N2 C2 1.449(14) . ?
N2 C3 1.462(13) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C4 1.496(13) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C1 C2 1.486(16) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C3 C4 1.476(17) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
O3S H3SA 0.8333 . ?
O3S H3SB 0.8933 . ?

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
Mo4 Mo1 Mo2 90.92(2) . . ?
O1 Mo1 Mo2 35.72(14) . . ?
O1 Mo1 Mo4 124.52(14) . . ?
O1 Mo1 O13 78.99(18) . . ?
O1 Mo1 O13 78.08(17) . 3 ?
O2 Mo1 Mo2 132.73(16) . . ?
O2 Mo1 Mo4 132.66(16) . . ?
O2 Mo1 O1 97.0(2) . . ?
O2 Mo1 O3 96.8(2) . . ?
O2 Mo1 O13 157.9(2) . . ?
O2 Mo1 O13 81.1(2) . 3 ?
O3 Mo1 Mo2 124.42(14) . . ?
O3 Mo1 Mo4 35.91(14) . . ?
O3 Mo1 O1 150.0(2) . . ?
O3 Mo1 O13 77.90(17) . 3 ?
O3 Mo1 O13 78.24(18) . . ?
O4 Mo1 Mo2 91.79(19) . . ?
O4 Mo1 Mo4 90.45(18) . . ?
O4 Mo1 O1 101.9(2) . . ?
O4 Mo1 O2 103.2(3) . . ?
O4 Mo1 O3 100.7(2) . . ?
O4 Mo1 O13 98.9(2) . . ?
O4 Mo1 O13 175.6(2) . 3 ?
O13 Mo1 Mo2 46.26(12) . . ?
O13 Mo1 Mo2 85.64(11) 3 . ?
O13 Mo1 Mo4 45.57(12) . . ?
O13 Mo1 Mo4 86.03(11) 3 . ?
O13 Mo1 O13 76.78(19) . 3 ?
O1 Mo2 Mo1 34.91(12) . . ?
O1 Mo2 O3 72.92(18) . 3 ?
O1 Mo2 O13 74.58(17) . . ?
O3 Mo2 Mo1 79.07(12) 3 . ?
O5 Mo2 Mo1 135.9(2) . . ?
O5 Mo2 O1 101.0(2) . . ?
O5 Mo2 O3 86.8(2) . 3 ?
O5 Mo2 O6 99.4(3) . . ?
O5 Mo2 O7 105.2(3) . . ?
O5 Mo2 O13 159.1(2) . . ?
O6 Mo2 Mo1 119.83(15) . . ?
O6 Mo2 O1 147.55(19) . . ?
O6 Mo2 O3 83.30(19) . 3 ?
O6 Mo2 O13 77.39(19) . . ?
O7 Mo2 Mo1 87.29(18) . . ?
O7 Mo2 O1 97.4(2) . . ?
O7 Mo2 O3 166.1(2) . 3 ?
O7 Mo2 O6 101.3(2) . . ?
O7 Mo2 O13 95.7(2) . . ?
O13 Mo2 Mo1 42.44(12) . . ?
O13 Mo2 O3 72.32(16) . 3 ?
O2 Mo3 O13 71.16(17) 3 . ?
O6 Mo3 O2 78.02(19) . 3 ?
O6 Mo3 O13 74.92(19) . . ?
O8 Mo3 O2 165.1(2) . 3 ?
O8 Mo3 O6 98.3(2) . . ?
O8 Mo3 O10 98.4(2) . . ?
O8 Mo3 O13 93.9(2) . . ?
O9 Mo3 O2 90.2(2) . 3 ?
O9 Mo3 O6 100.6(3) . . ?
O9 Mo3 O8 104.7(3) . . ?
O9 Mo3 O10 103.7(3) . . ?
O9 Mo3 O13 161.3(2) . . ?
O10 Mo3 O2 78.22(19) . 3 ?
O10 Mo3 O6 145.8(2) . . ?
O10 Mo3 O13 74.37(19) . . ?
O1 Mo4 Mo1 80.22(11) 3 . ?
O3 Mo4 Mo1 34.81(13) . . ?
O3 Mo4 O1 72.84(17) . 3 ?
O3 Mo4 O13 74.64(18) . . ?
O10 Mo4 Mo1 120.73(14) . . ?
O10 Mo4 O1 83.11(19) . 3 ?
O10 Mo4 O3 147.54(19) . . ?
O10 Mo4 O13 77.86(19) . . ?
O11 Mo4 Mo1 86.96(18) . . ?
O11 Mo4 O1 166.9(2) . 3 ?
O11 Mo4 O3 97.9(2) . . ?
O11 Mo4 O10 101.6(2) . . ?
O11 Mo4 O12 104.2(3) . . ?
O11 Mo4 O13 95.4(2) . . ?
O12 Mo4 Mo1 135.5(2) . . ?
O12 Mo4 O1 86.9(2) . 3 ?
O12 Mo4 O3 100.7(2) . . ?
O12 Mo4 O10 99.4(3) . . ?
O12 Mo4 O13 160.3(2) . . ?
O13 Mo4 Mo1 42.88(12) . . ?
O13 Mo4 O1 73.47(16) . 3 ?
O1 V1 O13 78.08(17) . 3 ?
O1 V1 O13 78.99(18) . . ?
O2 V1 O1 97.0(2) . . ?
O2 V1 O3 96.8(2) . . ?
O2 V1 O13 81.1(2) . 3 ?
O2 V1 O13 157.9(2) . . ?
O3 V1 O1 150.0(2) . . ?
O3 V1 O13 78.24(18) . . ?
O3 V1 O13 77.90(17) . 3 ?
O4 V1 O1 101.9(2) . . ?
O4 V1 O2 103.2(3) . . ?
O4 V1 O3 100.7(2) . . ?
O4 V1 O13 98.9(2) . . ?
O4 V1 O13 175.6(2) . 3 ?
O13 V1 O13 76.78(19) . 3 ?
Mo1 O1 Mo2 109.4(2) . . ?
Mo2 O1 Mo4 102.53(19) . 3 ?
V1 O1 Mo2 109.4(2) . . ?
Mo1 O3 Mo4 109.3(2) . . ?
Mo4 O3 Mo2 103.15(19) . 3 ?
V1 O3 Mo4 109.3(2) . . ?
Mo2 O6 Mo3 116.4(3) . . ?
Mo4 O10 Mo3 115.8(2) . . ?
Mo1 O13 Mo2 91.30(16) . . ?
Mo1 O13 Mo3 166.0(2) . . ?
Mo1 O13 Mo3 90.72(16) 3 . ?
Mo1 O13 Mo4 91.56(17) . . ?
Mo2 O13 Mo1 96.22(16) . 3 ?
Mo2 O13 Mo3 86.70(16) . . ?
Mo4 O13 Mo1 96.95(17) . 3 ?
Mo4 O13 Mo2 165.5(2) . . ?
Mo4 O13 Mo3 87.10(15) . . ?
V1 O13 Mo2 91.30(16) . . ?
V1 O13 Mo3 166.0(2) . . ?
V1 O13 Mo4 91.56(17) . . ?
H1SC N1S H1SC 180.0 . 3_655 ?
H1SC N1S H1SD 109.5 3_655 3_655 ?
H1SC N1S H1SD 70.5 . 3_655 ?
H1SC N1S H1SD 109.5 . . ?
H1SC N1S H1SE 109.4 . . ?
H1SC N1S H1SE 109.4 3_655 3_655 ?
H1SC N1S H1SE 70.6 . 3_655 ?
H1SC N1S H1SF 109.5 3_655 3_655 ?
H1SC N1S H1SF 70.5 . 3_655 ?
H1SC N1S H1SF 109.5 . . ?
H1SD N1S H1SC 70.5 . 3_655 ?
H1SD N1S H1SD 180.0 . 3_655 ?
H1SD N1S H1SE 70.7 . 3_655 ?
H1SD N1S H1SE 109.3 . . ?
H1SD N1S H1SE 109.3 3_655 3_655 ?
H1SD N1S H1SF 109.6 3_655 3_655 ?
H1SD N1S H1SF 70.4 . 3_655 ?
H1SD N1S H1SF 109.6 . . ?
H1SE N1S H1SC 70.6 . 3_655 ?
H1SE N1S H1SD 70.7 . 3_655 ?
H1SE N1S H1SE 180.0 . 3_655 ?
H1SE N1S H1SF 70.5 . 3_655 ?
H1SE N1S H1SF 109.5 . . ?
H1SE N1S H1SF 109.5 3_655 3_655 ?
H1SF N1S H1SC 70.5 . 3_655 ?
H1SF N1S H1SD 70.4 . 3_655 ?
H1SF N1S H1SE 70.5 . 3_655 ?
H1SF N1S H1SF 180.0 . 3_655 ?
O1S Cu1 O2S 87.7(3) . . ?
O1S Cu1 N1 92.2(4) . . ?
O1S Cu1 N2 172.2(4) . . ?
O1S Cu1 N3 96.7(4) . . ?
N1 Cu1 O2S 93.6(3) . . ?
N2 Cu1 O2S 99.4(3) . . ?
N2 Cu1 N1 84.2(4) . . ?
N3 Cu1 O2S 104.9(3) . . ?
N3 Cu1 N1 159.8(4) . . ?
N3 Cu1 N2 84.7(4) . . ?
Cu1 O1S H1SA 112.8 . . ?
Cu1 O1S H1SB 104.8 . . ?
H1SA O1S H1SB 105.9 . . ?
Cu1 O2S H2SA 106.1 . . ?
Cu1 O2S H2SB 110.3 . . ?
H2SA O2S H2SB 103.6 . . ?
Cu1 N1 H1A 109.6 . . ?
Cu1 N1 H1B 109.6 . . ?
H1A N1 H1B 108.1 . . ?
C1 N1 Cu1 110.2(7) . . ?
C1 N1 H1A 109.6 . . ?
C1 N1 H1B 109.6 . . ?
Cu1 N2 H2 108.7 . . ?
C2 N2 Cu1 107.3(6) . . ?
C2 N2 H2 108.7 . . ?
C2 N2 C3 114.4(9) . . ?
C3 N2 Cu1 108.8(7) . . ?
C3 N2 H2 108.7 . . ?
Cu1 N3 H3A 110.1 . . ?
Cu1 N3 H3B 110.1 . . ?
H3A N3 H3B 108.4 . . ?
C4 N3 Cu1 108.1(7) . . ?
C4 N3 H3A 110.1 . . ?
C4 N3 H3B 110.1 . . ?
N1 C1 H1C 110.4 . . ?
N1 C1 H1D 110.4 . . ?
N1 C1 C2 106.7(9) . . ?
H1C C1 H1D 108.6 . . ?
C2 C1 H1C 110.4 . . ?
C2 C1 H1D 110.4 . . ?
N2 C2 C1 109.3(8) . . ?
N2 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
N2 C3 H3C 110.5 . . ?
N2 C3 H3D 110.5 . . ?
N2 C3 C4 106.0(9) . . ?
H3C C3 H3D 108.7 . . ?
C4 C3 H3C 110.5 . . ?
C4 C3 H3D 110.5 . . ?
N3 C4 H4A 109.9 . . ?
N3 C4 H4B 109.9 . . ?
C3 C4 N3 109.0(9) . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
H3SA O3S H3SB 103.4 . . ?

_olex2_date_sample_data_collection 2017-04-27
_olex2_submission_original_sample_id koko805
_olex2_submission_special_instructions 'No special instructions were received'
