#------------------------------------------------------------------------------
#$Date: 2019-11-24 12:44:49 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237926 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/99/4349995.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4349995
loop_
_publ_author_name
'Buvailo, Halyna I.'
'Makhankova, Valeriya G.'
'Kokozay, Vladimir N.'
'Omelchenko, Irina V.'
'Shishkina, Svitlana V.'
'Jezierska, Julia'
'Pavliuk, Mariia V.'
'Shylin, Sergii I.'
_publ_section_title
;
 Copper-containing hybrid compounds based on extremely rare [V2Mo6O26]6--
 POM as water oxidation catalysts
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1813
_journal_paper_doi               10.1039/C9QI00040B
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety
'Mo6 O26 V2, C4 H16 Cu N4, C2 H10 N2, 2(H4 N), 4(H2 O)'
_chemical_formula_sum            'C6 H42 Cu Mo6 N8 O30 V2'
_chemical_formula_weight         1447.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-11-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-29 deposited with the CCDC.	2019-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                102.267(4)
_cell_angle_beta                 112.333(5)
_cell_angle_gamma                99.415(5)
_cell_formula_units_Z            1
_cell_length_a                   8.5468(5)
_cell_length_b                   10.9507(5)
_cell_length_c                   10.9914(4)
_cell_measurement_reflns_used    2913
_cell_measurement_temperature    298
_cell_measurement_theta_max      30.6810
_cell_measurement_theta_min      3.7250
_cell_volume                     895.22(9)
_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)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1827
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -102.00  -50.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.3583  178.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega   10.00   40.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.3583   77.0000  120.0000 30

#__ type_ start__ end____ width___ exp.time_
  3 omega  -92.00    0.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.3583  -77.0000    0.0000 92

#__ type_ start__ end____ width___ exp.time_
  4 omega  -53.00  -27.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.3583   77.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega    7.00   65.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6083  -99.0000 -120.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega   -5.00   29.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6083   89.0000  -17.0000 34

#__ type_ start__ end____ width___ exp.time_
  7 omega  -36.00  100.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       26.6083    0.0000  -30.0000 136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0782400000
_diffrn_orient_matrix_UB_12      -0.0164022000
_diffrn_orient_matrix_UB_13      0.0036244000
_diffrn_orient_matrix_UB_21      0.0307574000
_diffrn_orient_matrix_UB_22      0.0602799000
_diffrn_orient_matrix_UB_23      -0.0086954000
_diffrn_orient_matrix_UB_31      0.0402071000
_diffrn_orient_matrix_UB_32      0.0289388000
_diffrn_orient_matrix_UB_33      0.0725481000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9455
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         32.366
_diffrn_reflns_theta_min         3.208
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    3.218
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63594
_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_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.685
_exptl_crystal_description       plate
_exptl_crystal_F_000             701
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.946
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5609
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0445
_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)+(0.0057P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0710
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3921
_reflns_number_total             5609
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9qi00040b2.cif
_cod_data_source_block           koko663
_cod_original_cell_volume        895.21(8)
_cod_database_code               4349995
_shelx_shelxl_version_number     2016/6
_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.
;
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups, All N(H,H,H,H,H,H) groups
 At 1.5 times of:
  All N(H,H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O15B) \\sim Ueq, Uanis(O15A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
3. Others
 Fixed Sof: H3AA(0.6) H3AB(0.6) H3AC(0.6) H3BD(0.4) H3BE(0.4) H3BF(0.4)
 C3A(0.4) H3AD(0.4) H3AE(0.4) C3B(0.6) H3BA(0.6) H3BB(0.6) O15B(0.45)
 H15A(0.45) H15B(0.45) O15A(0.55) H15C(0.55) H15D(0.55)
4.a Riding coordinates:
 N4(H4A,H4B,H4C,H4D), O15B(H15A,H15B), O15A(H15C,H15D)
4.b Free rotating group:
 O14(H14A,H14B)
4.c Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), C1(H1C,H1D), C2(H2C,H2D), C3A(H3AD,H3AE), C3B(H3BA,
 H3BB)
4.d Me refined with riding coordinates:
 N3(H3AA,H3AB,H3AC), N3(H3BD,H3BE,H3BF)
;
_olex2_date_sample_data_collection 2015-10-05
_olex2_date_sample_submission    2015-10-01
_olex2_submission_original_sample_id koko663
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.57723(6) 0.64155(4) 0.78381(4) 0.02213(10) Uani 1 1 d . . . . .
Mo2 Mo 0.46468(6) 0.32633(4) 0.70593(4) 0.02277(10) Uani 1 1 d . . . . .
Mo3 Mo 0.37279(6) 0.18514(4) 0.91477(4) 0.02513(10) Uani 1 1 d . . . . .
Cu1 Cu 0.500000 0.000000 0.500000 0.0315(2) Uani 1 2 d S T P . .
V1 V 0.28669(10) 0.49876(7) 0.92192(7) 0.01926(16) Uani 1 1 d . . . . .
O1 O 0.5013(4) 0.7624(3) 0.8878(3) 0.0258(7) Uani 1 1 d . . . . .
O2 O 0.4342(5) 0.6350(3) 0.6220(3) 0.0333(8) Uani 1 1 d . . . . .
O3 O 0.7723(4) 0.7387(3) 0.8099(3) 0.0343(8) Uani 1 1 d . . . . .
O4 O 0.6401(4) 0.4803(3) 0.7509(3) 0.0254(7) Uani 1 1 d . . . . .
O5 O 0.3702(4) 0.4910(3) 0.7980(3) 0.0244(7) Uani 1 1 d . . . . .
O6 O 0.3253(5) 0.3140(3) 0.5402(3) 0.0321(8) Uani 1 1 d . . . . .
O7 O 0.5820(4) 0.2159(3) 0.6857(3) 0.0316(8) Uani 1 1 d . . . . .
O8 O 0.2948(4) 0.2274(3) 0.7477(3) 0.0253(7) Uani 1 1 d . . . . .
O9 O 0.4819(5) 0.0753(3) 0.8785(3) 0.0400(9) Uani 1 1 d . . . . .
O10 O 0.1751(5) 0.0927(3) 0.8910(3) 0.0395(9) Uani 1 1 d . . . . .
O11 O 0.2997(4) 0.3675(3) 0.9893(3) 0.0240(7) Uani 1 1 d . . . . .
O12 O 0.0789(4) 0.4952(3) 0.8533(3) 0.0307(8) Uani 1 1 d . . . . .
O13 O 0.3986(4) 0.6426(3) 1.0573(3) 0.0229(7) Uani 1 1 d . . . . .
N1 N 0.7226(6) -0.0377(4) 0.6099(4) 0.0341(10) Uani 1 1 d . . . . .
H1A H 0.755984 -0.000720 0.699390 0.041 Uiso 1 1 calc R . . . .
H1B H 0.705157 -0.123037 0.594947 0.041 Uiso 1 1 calc R . . . .
N2 N 0.6457(6) 0.1039(4) 0.4297(4) 0.0380(11) Uani 1 1 d . . . . .
H2A H 0.629268 0.058458 0.346404 0.046 Uiso 1 1 calc R . . . .
H2B H 0.615628 0.177272 0.424161 0.046 Uiso 1 1 calc R . . . .
C1 C 0.8604(8) 0.0120(5) 0.5711(6) 0.0494(16) Uani 1 1 d . . . . .
H1C H 0.857993 -0.053571 0.495128 0.059 Uiso 1 1 calc R . . . .
H1D H 0.974609 0.033547 0.648474 0.059 Uiso 1 1 calc R . . . .
C2 C 0.8295(8) 0.1321(5) 0.5285(6) 0.0496(16) Uani 1 1 d . . . . .
H2C H 0.855667 0.203431 0.608972 0.060 Uiso 1 1 calc R . . . .
H2D H 0.906200 0.157154 0.486719 0.060 Uiso 1 1 calc R . . . .
N3 N 0.1088(5) 0.4458(4) 0.3861(4) 0.0330(10) Uani 1 1 d . . . . .
H3AA H 0.141349 0.481589 0.330989 0.040 Uiso 0.6 1 calc R . . A 1
H3AB H 0.202477 0.435237 0.450783 0.040 Uiso 0.6 1 calc R . . A 1
H3AC H 0.031125 0.368958 0.336829 0.040 Uiso 0.6 1 calc R . . A 1
H3BD H 0.120820 0.367909 0.353697 0.040 Uiso 0.4 1 calc R . . B 2
H3BE H 0.049430 0.473121 0.315982 0.040 Uiso 0.4 1 calc R . . B 2
H3BF H 0.214433 0.501561 0.437156 0.040 Uiso 0.4 1 calc R . . B 2
C3A C 0.0084(18) 0.4367(12) 0.4749(14) 0.036(3) Uani 0.4 1 d . . . C 2
H3AD H -0.106865 0.375825 0.420283 0.043 Uiso 0.4 1 calc R . . C 2
H3AE H 0.071822 0.406624 0.551507 0.043 Uiso 0.4 1 calc R . . C 2
C3B C 0.0281(13) 0.5314(9) 0.4522(9) 0.033(2) Uani 0.6 1 d . . . C 1
H3BA H -0.073535 0.543850 0.382202 0.039 Uiso 0.6 1 calc R . . C 1
H3BB H 0.111830 0.615548 0.505475 0.039 Uiso 0.6 1 calc R . . C 1
N4 N 0.9333(5) 0.2886(4) 0.9482(4) 0.0370(11) Uani 1 1 d . . . . .
H4A H 0.953341 0.346563 1.021548 0.056 Uiso 1 1 d R . . . .
H4B H 0.924991 0.214973 0.962198 0.056 Uiso 1 1 d R . . . .
H4C H 0.844681 0.293303 0.881368 0.056 Uiso 1 1 d R . . . .
H4D H 1.025241 0.310453 0.936208 0.056 Uiso 1 1 d R . . . .
O15B O 0.161(4) 0.805(2) 0.7620(19) 0.042(4) Uani 0.45 1 d . U . D 2
H15A H 0.138606 0.874973 0.792074 0.064 Uiso 0.45 1 d R . . D 2
H15B H 0.270836 0.814133 0.799724 0.064 Uiso 0.45 1 d R . . D 2
O14 O 0.7939(6) 0.0283(4) 0.8990(5) 0.0544(11) Uani 1 1 d . . . . .
H14A H 0.687360 0.016335 0.886155 0.082 Uiso 1 1 d G . . . .
H14B H 0.832109 -0.033326 0.924413 0.082 Uiso 1 1 d G . . . .
O15A O 0.149(3) 0.793(2) 0.7942(17) 0.051(4) Uani 0.55 1 d . U . E 1
H15C H 0.252180 0.788053 0.807974 0.076 Uiso 0.55 1 d R . . E 1
H15D H 0.150281 0.871343 0.823444 0.076 Uiso 0.55 1 d R . . E 1
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'
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
O1 Mo1 O4 149.64(12) . .
O1 Mo1 O5 83.26(12) . .
O1 Mo1 O11 73.45(11) . 2_667
O2 Mo1 O1 98.21(15) . .
O2 Mo1 O4 102.42(14) . .
O2 Mo1 O5 91.32(13) . .
O2 Mo1 O11 164.07(14) . 2_667
O3 Mo1 O1 100.29(14) . .
O3 Mo1 O2 104.36(16) . .
O3 Mo1 O4 95.91(15) . .
O3 Mo1 O5 163.13(14) . .
O3 Mo1 O11 90.65(13) . 2_667
O4 Mo1 O5 74.30(12) . .
O4 Mo1 O11 80.90(11) . 2_667
O5 Mo1 O11 74.44(10) . 2_667
O4 Mo2 O5 74.85(12) . .
O4 Mo2 O8 149.83(12) . .
O4 Mo2 O13 83.02(11) . 2_667
O5 Mo2 O13 76.11(10) . 2_667
O6 Mo2 O4 101.06(14) . .
O6 Mo2 O5 92.39(13) . .
O6 Mo2 O7 104.12(15) . .
O6 Mo2 O8 97.08(14) . .
O6 Mo2 O13 166.47(14) . 2_667
O7 Mo2 O4 98.49(15) . .
O7 Mo2 O5 163.19(13) . .
O7 Mo2 O8 100.21(14) . .
O7 Mo2 O13 87.86(12) . 2_667
O8 Mo2 O5 80.52(12) . .
O8 Mo2 O13 74.27(11) . 2_667
O1 Mo3 O11 75.13(12) 2_667 .
O1 Mo3 O13 81.21(12) 2_667 2_667
O8 Mo3 O1 150.12(12) . 2_667
O8 Mo3 O11 82.33(12) . .
O8 Mo3 O13 74.20(11) . 2_667
O9 Mo3 O1 97.54(15) . 2_667
O9 Mo3 O8 99.43(14) . .
O9 Mo3 O10 104.79(18) . .
O9 Mo3 O11 164.91(15) . .
O9 Mo3 O13 90.68(14) . 2_667
O10 Mo3 O1 101.05(14) . 2_667
O10 Mo3 O8 98.15(15) . .
O10 Mo3 O11 89.70(15) . .
O10 Mo3 O13 163.81(15) . 2_667
O11 Mo3 O13 75.30(10) . 2_667
N1 Cu1 N1 180.0 2_656 .
N1 Cu1 N2 94.59(17) . 2_656
N1 Cu1 N2 85.41(17) . .
N1 Cu1 N2 85.41(17) 2_656 2_656
N1 Cu1 N2 94.59(17) 2_656 .
N2 Cu1 N2 180.00(17) 2_656 .
O11 V1 O5 112.63(14) . .
O12 V1 O5 110.32(15) . .
O12 V1 O11 106.43(16) . .
O12 V1 O13 107.88(15) . .
O13 V1 O5 110.57(14) . .
O13 V1 O11 108.82(13) . .
Mo1 O1 Mo3 117.27(16) . 2_667
Mo2 O4 Mo1 116.76(16) . .
Mo1 O5 Mo2 90.64(11) . .
V1 O5 Mo1 130.32(14) . .
V1 O5 Mo2 128.11(15) . .
Mo3 O8 Mo2 118.84(16) . .
Mo3 O11 Mo1 90.62(11) . 2_667
V1 O11 Mo1 131.74(14) . 2_667
V1 O11 Mo3 127.86(15) . .
Mo2 O13 Mo3 88.74(10) 2_667 2_667
V1 O13 Mo2 129.52(15) . 2_667
V1 O13 Mo3 128.90(15) . 2_667
Cu1 N1 H1A 109.6 . .
Cu1 N1 H1B 109.6 . .
H1A N1 H1B 108.2 . .
C1 N1 Cu1 110.1(3) . .
C1 N1 H1A 109.6 . .
C1 N1 H1B 109.6 . .
Cu1 N2 H2A 110.4 . .
Cu1 N2 H2B 110.4 . .
H2A N2 H2B 108.6 . .
C2 N2 Cu1 106.7(3) . .
C2 N2 H2A 110.4 . .
C2 N2 H2B 110.4 . .
N1 C1 H1C 109.9 . .
N1 C1 H1D 109.9 . .
N1 C1 C2 108.8(5) . .
H1C C1 H1D 108.3 . .
C2 C1 H1C 109.9 . .
C2 C1 H1D 109.9 . .
N2 C2 C1 109.1(4) . .
N2 C2 H2C 109.9 . .
N2 C2 H2D 109.9 . .
C1 C2 H2C 109.9 . .
C1 C2 H2D 109.9 . .
H2C C2 H2D 108.3 . .
H3AA N3 H3AB 109.5 . .
H3AA N3 H3AC 109.5 . .
H3AB N3 H3AC 109.5 . .
H3BD N3 H3BE 109.5 . .
H3BD N3 H3BF 109.5 . .
H3BE N3 H3BF 109.5 . .
C3A N3 H3BD 109.5 . .
C3A N3 H3BE 109.5 . .
C3A N3 H3BF 109.5 . .
C3B N3 H3AA 109.5 . .
C3B N3 H3AB 109.5 . .
C3B N3 H3AC 109.5 . .
N3 C3A H3AD 110.1 . .
N3 C3A H3AE 110.1 . .
C3A C3A N3 107.9(14) 2_566 .
C3A C3A H3AD 110.1 2_566 .
C3A C3A H3AE 110.1 2_566 .
H3AD C3A H3AE 108.4 . .
N3 C3B C3B 109.2(9) . 2_566
N3 C3B H3BA 109.8 . .
N3 C3B H3BB 109.8 . .
C3B C3B H3BA 109.8 2_566 .
C3B C3B H3BB 109.8 2_566 .
H3BA C3B H3BB 108.3 . .
H4A N4 H4B 109.5 . .
H4A N4 H4C 109.5 . .
H4A N4 H4D 103.1 . .
H4B N4 H4C 114.8 . .
H4B N4 H4D 109.6 . .
H4C N4 H4D 109.6 . .
H15A O15B H15B 109.5 . .
H14A O14 H14B 109.4 . .
H15C O15A H15D 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 1.918(3) .
Mo1 O2 1.711(3) .
Mo1 O3 1.709(3) .
Mo1 O4 1.929(3) .
Mo1 O5 2.289(3) .
Mo1 O11 2.342(3) 2_667
Mo2 O4 1.895(3) .
Mo2 O5 2.291(3) .
Mo2 O6 1.717(3) .
Mo2 O7 1.723(3) .
Mo2 O8 1.922(3) .
Mo2 O13 2.332(3) 2_667
Mo3 O1 1.921(3) 2_667
Mo3 O8 1.887(3) .
Mo3 O9 1.710(3) .
Mo3 O10 1.715(3) .
Mo3 O11 2.269(3) .
Mo3 O13 2.359(3) 2_667
Cu1 N1 1.993(4) 2_656
Cu1 N1 1.993(4) .
Cu1 N2 2.020(4) 2_656
Cu1 N2 2.020(4) .
V1 O5 1.755(3) .
V1 O11 1.752(3) .
V1 O12 1.635(3) .
V1 O13 1.743(3) .
N1 H1A 0.8900 .
N1 H1B 0.8900 .
N1 C1 1.462(6) .
N2 H2A 0.8900 .
N2 H2B 0.8900 .
N2 C2 1.464(7) .
C1 H1C 0.9700 .
C1 H1D 0.9700 .
C1 C2 1.516(7) .
C2 H2C 0.9700 .
C2 H2D 0.9700 .
N3 H3AA 0.8900 .
N3 H3AB 0.8900 .
N3 H3AC 0.8900 .
N3 H3BD 0.8900 .
N3 H3BE 0.8900 .
N3 H3BF 0.8900 .
N3 C3A 1.532(16) .
N3 C3B 1.478(9) .
C3A C3A 1.43(3) 2_566
C3A H3AD 0.9700 .
C3A H3AE 0.9700 .
C3B C3B 1.545(17) 2_566
C3B H3BA 0.9700 .
C3B H3BB 0.9700 .
N4 H4A 0.8509 .
N4 H4B 0.8492 .
N4 H4C 0.8499 .
N4 H4D 0.8499 .
O15B H15A 0.8499 .
O15B H15B 0.8496 .
O14 H14A 0.8497 .
O14 H14B 0.8500 .
O15A H15C 0.8496 .
O15A H15D 0.8502 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Cu1 N1 C1 C2 31.4(5) . .
Cu1 N2 C2 C1 41.7(5) . .
O1 Mo3 O8 Mo2 53.8(4) 2_667 .
O5 Mo2 O4 Mo1 -16.46(14) . .
O5 V1 O11 Mo1 126.3(2) . 2_667
O5 V1 O11 Mo3 -9.1(2) . .
O5 V1 O13 Mo2 -127.6(2) . 2_667
O5 V1 O13 Mo3 1.4(2) . 2_667
O6 Mo2 O4 Mo1 73.03(18) . .
O7 Mo2 O4 Mo1 179.32(16) . .
O8 Mo2 O4 Mo1 -52.8(3) . .
O9 Mo3 O8 Mo2 -70.0(2) . .
O10 Mo3 O8 Mo2 -176.59(18) . .
O11 Mo3 O8 Mo2 94.82(17) . .
O11 V1 O5 Mo1 -127.1(2) . .
O11 V1 O5 Mo2 6.1(2) . .
O11 V1 O13 Mo2 -3.4(3) . 2_667
O11 V1 O13 Mo3 125.57(19) . 2_667
O12 V1 O5 Mo1 114.1(2) . .
O12 V1 O5 Mo2 -112.7(2) . .
O12 V1 O11 Mo1 -112.7(2) . 2_667
O12 V1 O11 Mo3 111.9(2) . .
O12 V1 O13 Mo2 111.7(2) . 2_667
O12 V1 O13 Mo3 -119.3(2) . 2_667
O13 Mo2 O4 Mo1 -93.90(16) 2_667 .
O13 Mo3 O8 Mo2 18.01(14) 2_667 .
O13 V1 O5 Mo1 -5.1(3) . .
O13 V1 O5 Mo2 128.05(18) . .
O13 V1 O11 Mo1 3.3(3) . 2_667
O13 V1 O11 Mo3 -132.09(18) . .
N1 C1 C2 N2 -49.2(6) . .
