#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:31:09 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296535 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/70/7717064.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_7717064
loop_
_publ_author_name
'Pardiwala, Ankita'
'Desai, Meghal A.'
'Jangir, Ritambhara'
_publ_section_title
;
 Polyoxometalate-supported transition metal complexes for the oxidative
 cross-coupling of amines and alcohols.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17207
_journal_page_last               17220
_journal_paper_doi               10.1039/d4dt02289k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C12 H28 Cu Mo8 N4 O30, 2(C3 H8 N O)'
_chemical_formula_sum            'C18 H44 Cu Mo8 N6 O32'
_chemical_formula_weight         1687.65
_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   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2k8fdp
_audit_creation_date             2024-08-30
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_audit_update_record
;
2024-09-03 deposited with the CCDC.	2024-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                112.753(2)
_cell_angle_beta                 104.637(2)
_cell_angle_gamma                107.424(2)
_cell_formula_units_Z            1
_cell_length_a                   11.6217(2)
_cell_length_b                   11.7346(2)
_cell_length_c                   11.9051(2)
_cell_measurement_reflns_used    16437
_cell_measurement_temperature    296.68(10)
_cell_measurement_theta_max      26.8070
_cell_measurement_theta_min      2.0280
_cell_volume                     1297.20(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_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)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.68(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  41.00   0.50    2.00    --   16.22 -30.00 -30.00   92
  2  ω      9.00  74.00   0.50    2.00    --   16.22 -15.00  30.00  130
  3  ω     10.00  60.00   0.50    2.00    --   16.22-125.00 -30.00  100
  4  ω    -28.00   6.00   0.50    2.00    --   16.22 -15.00  30.00   68
  5  ω    -37.00  20.00   0.50    2.00    --  -14.97 -94.00  60.00  114
  6  ω    -49.00 -23.00   0.50    2.00    --   16.22 -30.00   0.00   52
  7  ω    -51.00  42.00   0.50    2.00    --   16.22 -61.00   0.00  186
  8  ω    -37.00  22.00   0.50    2.00    --  -14.97 -94.00 -60.00  118
  9  ω    -37.00  22.00   0.50    2.00    --  -14.97 -94.00-120.00  118
 10  ω     11.00  71.00   0.50    2.00    --   16.22-125.00-150.00  120
 11  ω    -41.00  59.00   0.50    2.00    --  -14.97  30.00 -90.00  200
 12  ω    -10.00  85.00   0.50    2.00    --   16.22  61.00-120.00  190
 13  ω    -39.00  55.00   0.50    2.00    --  -14.97  45.00 -60.00  188
 14  ω    -60.00  49.00   0.50    2.00    --   16.22 -83.00 -18.00  218
 15  ω    -55.00 -26.00   0.50    2.00    --   16.22 -30.00 -30.00   58
 16  ω    -91.00  18.00   0.50    2.00    --  -14.97 -83.00 -18.00  218
 17  ω    -59.00 -33.00   0.50    2.00    --   16.22 -15.00  30.00   52
 18  ω    -89.00  10.00   0.50    2.00    --  -14.97 -30.00  60.00  198
 19  ω    -48.00  61.00   0.50    2.00    --  -14.97  83.00 103.00  218
 20  ω    -69.00 -10.00   0.50    2.00    --  -14.97 125.00 -90.00  118
 21  ω    -69.00 -10.00   0.50    2.00    --  -14.97 125.00-150.00  118
 22  ω     14.00  61.00   0.50    2.00    --   16.22  83.00 103.00   94
 23  ω    -69.00 -56.50   0.50    2.00    --  -14.97 125.00 120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0461773000
_diffrn_orient_matrix_UB_12      0.0679558000
_diffrn_orient_matrix_UB_13      0.0221210000
_diffrn_orient_matrix_UB_21      0.0413191000
_diffrn_orient_matrix_UB_22      -0.0262310000
_diffrn_orient_matrix_UB_23      -0.0249014000
_diffrn_orient_matrix_UB_31      -0.0335052000
_diffrn_orient_matrix_UB_32      -0.0071927000
_diffrn_orient_matrix_UB_33      -0.0628694000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22841
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.425
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.357
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.160
_exptl_crystal_description       block
_exptl_crystal_F_000             815
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.133
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       0.078(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4645
_refine_ls_number_restraints     259
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0439
_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)+(0.0759P)²+5.8465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1330
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4268
_reflns_number_total             4645
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02289k2.cif
_cod_data_source_block           exter213
_cod_depositor_comments
'Adding full bibliography for 7717064--7717066.cif.'
_cod_original_cell_volume        1297.20(5)
_cod_database_code               7717064
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C28 H20 Cu Mo8 O26 N8'
_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.
;
_shelx_estimated_absorpt_t_max   0.704
_shelx_estimated_absorpt_t_min   0.613
_reflns_odcompleteness_completeness 99.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C9(H9)
3.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C2(H2A,
 H2B,H2C), C8(H8A,H8B,H8C)
3.c Idealised tetrahedral OH refined as rotating group:
 O17(H17)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.850
_oxdiff_exptl_absorpt_empirical_full_min 0.516
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
Mo2 Mo 0.33398(4) 0.37175(5) 0.39520(4) 0.01885(18) Uani 1 1 d . U . . .
Mo4 Mo 0.68443(5) 0.37436(5) 0.67153(5) 0.02159(18) Uani 1 1 d . U . . .
Mo3 Mo 0.44750(5) 0.45687(5) 0.70756(5) 0.02148(18) Uani 1 1 d . U . . .
Mo1 Mo 0.56796(5) 0.28853(5) 0.35847(5) 0.02253(18) Uani 1 1 d . U . . .
Cu1 Cu 1.000000 0.500000 1.000000 0.0238(3) Uani 1 2 d S TU P . .
O15 O 1.0893(4) 0.3869(4) 0.9412(4) 0.0301(9) Uani 1 1 d . U . . .
O14 O 1.1203(4) 0.6442(4) 0.9823(5) 0.0323(10) Uani 1 1 d . U . . .
O4 O 0.3319(4) 0.4753(4) 0.5662(4) 0.0210(8) Uani 1 1 d . U . . .
O3 O 0.4316(4) 0.3395(4) 0.2834(4) 0.0217(8) Uani 1 1 d . U . . .
O5 O 0.6170(4) 0.4681(4) 0.7891(4) 0.0267(9) Uani 1 1 d . U . . .
O9 O 0.2273(4) 0.4097(4) 0.3002(4) 0.0247(8) Uani 1 1 d . U . . .
O2 O 0.7139(4) 0.3398(4) 0.5129(4) 0.0246(8) Uani 1 1 d . U . . .
O11 O 0.4241(5) 0.5479(5) 0.8426(4) 0.0346(10) Uani 1 1 d . U . . .
O1 O 0.5177(4) 0.4033(4) 0.5332(4) 0.0210(8) Uani 1 1 d . U . . .
N2 N 1.1676(5) 0.2347(5) 0.9480(5) 0.0333(11) Uani 1 1 d . U . . .
O6 O 0.8334(4) 0.4089(5) 0.7817(4) 0.0323(10) Uani 1 1 d . U . . .
N1 N 1.3239(5) 0.7911(5) 1.0311(5) 0.0284(10) Uani 1 1 d . U . . .
O12 O 0.3468(4) 0.2893(4) 0.6493(5) 0.0324(10) Uani 1 1 d . U . . .
O13 O 0.5824(5) 0.2104(4) 0.6229(5) 0.0347(10) Uani 1 1 d . U . . .
O10 O 0.2426(4) 0.2082(4) 0.3534(5) 0.0329(10) Uani 1 1 d . U . . .
O7 O 0.6319(5) 0.2586(5) 0.2425(5) 0.0387(11) Uani 1 1 d . U . . .
N3 N 0.0156(6) 0.2723(7) 0.4969(7) 0.0459(14) Uani 1 1 d . U . . .
O8 O 0.4648(5) 0.1311(4) 0.3234(5) 0.0358(10) Uani 1 1 d . U . . .
C1 C 1.2410(6) 0.6794(6) 1.0194(6) 0.0272(12) Uani 1 1 d . U . . .
H1 H 1.274100 0.623598 1.040009 0.033 Uiso 1 1 calc R . . . .
C3 C 1.2784(7) 0.8809(7) 0.9956(7) 0.0395(15) Uani 1 1 d . U . . .
H3A H 1.314192 0.898397 0.936386 0.059 Uiso 1 1 calc GR . . . .
H3B H 1.307972 0.966593 1.075472 0.059 Uiso 1 1 calc GR . . . .
H3C H 1.183152 0.836712 0.951646 0.059 Uiso 1 1 calc GR . . . .
C4 C 1.0969(6) 0.3015(6) 0.9768(6) 0.0299(13) Uani 1 1 d . U . . .
H4 H 1.050268 0.284301 1.026038 0.036 Uiso 1 1 calc R . . . .
O17 O -0.0030(10) 0.0575(8) 0.3856(10) 0.107(3) Uani 1 1 d . U . . .
H17 H 0.023799 0.005590 0.400874 0.160 Uiso 1 1 calc GR . . . .
C6 C 1.1689(9) 0.1323(8) 0.9888(8) 0.056(2) Uani 1 1 d . U . . .
H6A H 1.108437 0.121240 1.030076 0.084 Uiso 1 1 calc GR . . . .
H6B H 1.256968 0.162808 1.051739 0.084 Uiso 1 1 calc GR . . . .
H6C H 1.142300 0.045566 0.911466 0.084 Uiso 1 1 calc GR . . . .
C9 C 0.0327(9) 0.1619(10) 0.4914(12) 0.065(2) Uani 1 1 d . U . . .
H9 H 0.073235 0.165124 0.571381 0.078 Uiso 1 1 calc R . . . .
C5 C 1.2493(9) 0.2625(10) 0.8797(9) 0.061(2) Uani 1 1 d . U . . .
H5A H 1.226188 0.178051 0.801470 0.092 Uiso 1 1 calc GR . . . .
H5B H 1.341045 0.301335 0.938738 0.092 Uiso 1 1 calc GR . . . .
H5C H 1.234956 0.326549 0.853409 0.092 Uiso 1 1 calc GR . . . .
C7 C 0.0589(9) 0.3919(9) 0.6254(10) 0.065(2) Uani 1 1 d . U . . .
H7A H 0.113522 0.384544 0.695109 0.097 Uiso 1 1 calc GR . . . .
H7B H -0.017228 0.396906 0.640605 0.097 Uiso 1 1 calc GR . . . .
H7C H 0.109040 0.473804 0.625887 0.097 Uiso 1 1 calc GR . . . .
C2 C 1.4663(7) 0.8321(8) 1.0788(8) 0.0430(16) Uani 1 1 d . U . . .
H2A H 1.485476 0.768905 1.103655 0.064 Uiso 1 1 calc GR . . . .
H2B H 1.513625 0.923552 1.155407 0.064 Uiso 1 1 calc GR . . . .
H2C H 1.493569 0.830788 1.008827 0.064 Uiso 1 1 calc GR . . . .
C8 C -0.0478(12) 0.2742(14) 0.3784(12) 0.086(3) Uani 1 1 d . U . . .
H8A H -0.095785 0.181607 0.303617 0.129 Uiso 1 1 calc GR . . . .
H8B H 0.018147 0.328669 0.361382 0.129 Uiso 1 1 calc GR . . . .
H8C H -0.108253 0.313499 0.390466 0.129 Uiso 1 1 calc GR . . . .
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'
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 Mo2 O3 149.91(16) . . ?
O4 Mo2 O1 78.76(15) . . ?
O4 Mo2 O1 78.08(15) . 2_666 ?
O3 Mo2 O1 78.16(15) . 2_666 ?
O3 Mo2 O1 77.85(15) . . ?
O9 Mo2 O4 97.96(18) . . ?
O9 Mo2 O3 96.58(18) . . ?
O9 Mo2 O1 81.64(16) . 2_666 ?
O9 Mo2 O1 157.80(17) . . ?
O1 Mo2 O1 76.19(16) . 2_666 ?
O10 Mo2 O4 101.7(2) . . ?
O10 Mo2 O3 99.8(2) . . ?
O10 Mo2 O9 105.0(2) . . ?
O10 Mo2 O1 97.13(19) . . ?
O10 Mo2 O1 173.27(18) . 2_666 ?
O5 Mo4 O9 78.10(17) . 2_666 ?
O5 Mo4 O2 146.03(17) . . ?
O5 Mo4 O1 75.18(15) . . ?
O9 Mo4 O1 70.35(13) 2_666 . ?
O2 Mo4 O9 77.89(16) . 2_666 ?
O2 Mo4 O1 74.31(15) . . ?
O6 Mo4 O5 102.02(19) . . ?
O6 Mo4 O9 90.26(18) . 2_666 ?
O6 Mo4 O2 101.76(19) . . ?
O6 Mo4 O1 160.60(19) . . ?
O13 Mo4 O5 98.3(2) . . ?
O13 Mo4 O9 164.93(19) . 2_666 ?
O13 Mo4 O2 98.7(2) . . ?
O13 Mo4 O1 94.58(19) . . ?
O13 Mo4 O6 104.8(2) . . ?
O4 Mo3 O3 71.20(14) . 2_666 ?
O4 Mo3 O1 73.12(14) . . ?
O3 Mo3 O1 71.20(13) 2_666 . ?
O5 Mo3 O4 146.01(16) . . ?
O5 Mo3 O3 84.54(16) . 2_666 ?
O5 Mo3 O1 76.77(15) . . ?
O11 Mo3 O4 101.47(19) . . ?
O11 Mo3 O3 90.07(19) . 2_666 ?
O11 Mo3 O5 102.0(2) . . ?
O11 Mo3 O1 161.26(19) . . ?
O11 Mo3 O12 105.1(2) . . ?
O12 Mo3 O4 96.01(19) . . ?
O12 Mo3 O3 162.09(18) . 2_666 ?
O12 Mo3 O5 101.2(2) . . ?
O12 Mo3 O1 93.41(19) . . ?
O3 Mo1 O4 71.22(14) . 2_666 ?
O3 Mo1 O1 73.59(15) . . ?
O2 Mo1 O4 82.61(15) . 2_666 ?
O2 Mo1 O3 145.42(16) . . ?
O2 Mo1 O1 76.81(15) . . ?
O1 Mo1 O4 71.08(13) . 2_666 ?
O7 Mo1 O4 90.0(2) . 2_666 ?
O7 Mo1 O3 101.0(2) . . ?
O7 Mo1 O2 101.3(2) . . ?
O7 Mo1 O1 161.1(2) . . ?
O8 Mo1 O4 162.84(19) . 2_666 ?
O8 Mo1 O3 98.1(2) . . ?
O8 Mo1 O2 101.0(2) . . ?
O8 Mo1 O1 93.26(19) . . ?
O8 Mo1 O7 105.5(2) . . ?
O15 Cu1 O15 180.0 2_767 . ?
O15 Cu1 O14 89.47(18) . . ?
O15 Cu1 O14 90.53(18) . 2_767 ?
O15 Cu1 O14 89.47(18) 2_767 2_767 ?
O15 Cu1 O14 90.53(18) 2_767 . ?
O15 Cu1 O6 83.93(16) 2_767 . ?
O15 Cu1 O6 83.93(16) . 2_767 ?
O15 Cu1 O6 96.07(16) 2_767 2_767 ?
O15 Cu1 O6 96.07(16) . . ?
O14 Cu1 O14 180.0(2) 2_767 . ?
O14 Cu1 O6 88.67(17) . 2_767 ?
O14 Cu1 O6 91.33(17) 2_767 2_767 ?
O14 Cu1 O6 91.33(17) . . ?
O14 Cu1 O6 88.67(17) 2_767 . ?
O6 Cu1 O6 180.00(17) . 2_767 ?
C4 O15 Cu1 122.9(4) . . ?
C1 O14 Cu1 123.6(4) . . ?
Mo2 O4 Mo3 110.27(17) . . ?
Mo2 O4 Mo1 110.26(17) . 2_666 ?
Mo3 O4 Mo1 103.55(16) . 2_666 ?
Mo2 O3 Mo3 110.33(17) . 2_666 ?
Mo2 O3 Mo1 109.83(18) . . ?
Mo1 O3 Mo3 104.43(16) . 2_666 ?
Mo3 O5 Mo4 116.9(2) . . ?
Mo2 O9 Mo4 115.83(19) . 2_666 ?
Mo1 O2 Mo4 116.4(2) . . ?
Mo2 O1 Mo2 103.81(16) . 2_666 ?
Mo2 O1 Mo4 164.0(2) . . ?
Mo2 O1 Mo4 92.17(13) 2_666 . ?
Mo2 O1 Mo3 97.45(14) 2_666 . ?
Mo2 O1 Mo3 91.24(13) . . ?
Mo2 O1 Mo1 91.85(13) . . ?
Mo3 O1 Mo4 86.21(12) . . ?
Mo1 O1 Mo2 97.86(14) . 2_666 ?
Mo1 O1 Mo4 86.27(12) . . ?
Mo1 O1 Mo3 163.18(19) . . ?
C4 N2 C6 120.5(6) . . ?
C4 N2 C5 121.6(6) . . ?
C5 N2 C6 117.9(6) . . ?
Mo4 O6 Cu1 154.5(2) . . ?
C1 N1 C3 121.5(5) . . ?
C1 N1 C2 121.9(5) . . ?
C2 N1 C3 116.6(6) . . ?
C9 N3 C7 120.0(8) . . ?
C9 N3 C8 121.8(9) . . ?
C8 N3 C7 118.2(8) . . ?
O14 C1 N1 123.1(5) . . ?
O15 C4 N2 123.1(6) . . ?
O17 C9 N3 122.8(11) . . ?
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
Mo2 O4 1.936(4) . ?
Mo2 O3 1.957(4) . ?
Mo2 O9 1.740(4) . ?
Mo2 O1 2.336(4) 2_666 ?
Mo2 O1 2.163(4) . ?
Mo2 O10 1.683(4) . ?
Mo4 O5 1.913(4) . ?
Mo4 O9 2.280(4) 2_666 ?
Mo4 O2 1.915(4) . ?
Mo4 O1 2.408(4) . ?
Mo4 O6 1.703(4) . ?
Mo4 O13 1.694(4) . ?
Mo3 O4 1.999(4) . ?
Mo3 O3 2.326(4) 2_666 ?
Mo3 O5 1.903(4) . ?
Mo3 O11 1.693(4) . ?
Mo3 O1 2.351(4) . ?
Mo3 O12 1.695(4) . ?
Mo1 O4 2.336(4) 2_666 ?
Mo1 O3 1.983(4) . ?
Mo1 O2 1.891(4) . ?
Mo1 O1 2.323(4) . ?
Mo1 O7 1.697(4) . ?
Mo1 O8 1.688(5) . ?
Cu1 O15 1.949(4) 2_767 ?
Cu1 O15 1.949(4) . ?
Cu1 O14 1.967(4) 2_767 ?
Cu1 O14 1.967(4) . ?
Cu1 O6 2.391(4) . ?
Cu1 O6 2.391(4) 2_767 ?
O15 C4 1.246(7) . ?
O14 C1 1.238(7) . ?
N2 C4 1.315(8) . ?
N2 C6 1.463(9) . ?
N2 C5 1.441(10) . ?
N1 C1 1.304(8) . ?
N1 C3 1.461(8) . ?
N1 C2 1.460(8) . ?
N3 C9 1.348(11) . ?
N3 C7 1.446(11) . ?
N3 C8 1.429(12) . ?
O17 C9 1.223(12) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.239 0.061 0.557 73.9 34.9 '0.9 DMF'
2 0.239 0.939 0.443 73.9 34.6 '0.9 DMF'
