#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:45:25 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224097 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/89/7048966.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_7048966
loop_
_publ_author_name
'Guo, Haiyang'
'Gong, Chunhua'
'Zeng, Xianghua'
'Xu, Hao'
'Zeng, Qingdao'
'Zhang, Junyong'
'Xie, Jingli'
_publ_section_title
;
 Isopolymolybdate-based inorganic-organic hybrid compounds constructed by
 multidentate N-donor ligands: syntheses, structures and properties.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5541
_journal_page_last               5550
_journal_paper_doi               10.1039/c9dt00119k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C54 H48 Cu3 Mo8 N22 O26, H2 O'
_chemical_formula_sum            'C54 H50 Cu3 Mo8 N22 O27'
_chemical_formula_weight         2397.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-02-07
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-08 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                109.276(5)
_cell_angle_beta                 105.850(4)
_cell_angle_gamma                104.678(4)
_cell_formula_units_Z            1
_cell_length_a                   10.7419(4)
_cell_length_b                   13.8200(7)
_cell_length_c                   14.4031(7)
_cell_measurement_reflns_used    6651
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8840
_cell_measurement_theta_min      3.2530
_cell_volume                     1797.26(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   23.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.5013  -99.0000   60.0000 48

#__ type_ start__ end____ width___ exp.time_
  2 omega  -25.00   23.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.5013  -99.0000  -60.0000 48

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   87.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7357   19.0000  120.0000 101

#__ type_ start__ end____ width___ exp.time_
  4 omega   -1.00   83.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7357   57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega  -11.00   83.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7357   77.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega  -52.00   42.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7357  -77.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
  7 omega  -32.00   52.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.5013   57.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00    4.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       15.7357  -99.0000  -90.0000 29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0337075000
_diffrn_orient_matrix_UB_12      -0.0020732000
_diffrn_orient_matrix_UB_13      0.0357347000
_diffrn_orient_matrix_UB_21      -0.0162857000
_diffrn_orient_matrix_UB_22      0.0460737000
_diffrn_orient_matrix_UB_23      -0.0020785000
_diffrn_orient_matrix_UB_31      -0.0640089000
_diffrn_orient_matrix_UB_32      -0.0363743000
_diffrn_orient_matrix_UB_33      -0.0439411000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22203
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.638
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.309
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.215
_exptl_crystal_F_000             1167
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.414
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0361
_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)+(0.0299P)²+0.7217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5464
_reflns_number_total             7347
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00119k2.cif
_cod_data_source_block           160403a
_cod_depositor_comments
'Adding full bibliography for 7048962--7048966.cif.'
_cod_original_cell_volume        1797.27(15)
_cod_database_code               7048966
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cu C H O N Mo'
_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 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 O1W
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
3. Others
 Fixed Sof: O1W(0.5) H1WA(0.5) H1WB(0.5)
4.a Riding coordinates:
 O1W(H1WA,H1WB)
4.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C18(H18A,H18B), C6(H6A,H6B)
4.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C21(H21), C22(H22), C25(H25), C24(H24), C4(H4), C13(H13), C1(H1),
 C3(H3), C2(H2), C14(H14), C16(H16), C10(H10), C15(H15), C7(H7), C9(H9), C8(H8)
;
_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
Mo1 Mo 0.98419(4) 0.60085(3) 0.45010(3) 0.01606(10) Uani 1 1 d . . .
Mo2 Mo 1.26077(4) 0.50403(3) 0.48199(3) 0.01780(10) Uani 1 1 d . . .
Mo3 Mo 1.21864(4) 0.68624(3) 0.68492(3) 0.01944(10) Uani 1 1 d . . .
Mo4 Mo 1.02659(4) 0.41402(3) 0.24381(3) 0.01870(10) Uani 1 1 d . . .
Cu2 Cu 1.000000 0.500000 0.000000 0.01721(18) Uani 1 2 d S T P
Cu1 Cu 1.25055(6) 0.97141(5) 0.25454(5) 0.02684(15) Uani 1 1 d . . .
O8 O 1.1829(3) 0.6481(2) 0.5322(2) 0.0179(7) Uani 1 1 d . . .
O7 O 0.9628(3) 0.7221(3) 0.4926(3) 0.0284(8) Uani 1 1 d . . .
O11 O 0.7951(3) 0.4953(2) 0.3969(2) 0.0167(7) Uani 1 1 d . . .
O10 O 1.1884(3) 0.8054(3) 0.7146(3) 0.0324(8) Uani 1 1 d . . .
O2 O 1.0495(3) 0.2923(3) 0.2099(3) 0.0316(8) Uani 1 1 d . . .
O6 O 1.2684(3) 0.3766(3) 0.4446(3) 0.0303(8) Uani 1 1 d . . .
O4 O 1.2085(3) 0.5124(3) 0.3481(2) 0.0225(7) Uani 1 1 d . . .
O13 O 0.9861(3) 0.5688(2) 0.5897(2) 0.0168(7) Uani 1 1 d . . .
O1 O 1.0258(3) 0.4464(3) 0.1389(2) 0.0276(8) Uani 1 1 d . . .
O12 O 1.1693(3) 0.6381(3) 0.7845(2) 0.0225(7) Uani 1 1 d . . .
O3 O 0.9931(3) 0.5794(3) 0.3264(2) 0.0232(7) Uani 1 1 d . . .
N8 N 1.1722(3) 0.6475(3) 0.1030(3) 0.0210(9) Uani 1 1 d . . .
O9 O 1.3950(3) 0.7272(3) 0.7403(3) 0.0355(9) Uani 1 1 d . . .
O5 O 1.4284(3) 0.5947(3) 0.5473(3) 0.0315(8) Uani 1 1 d . . .
N9 N 0.8699(3) 0.5664(3) 0.0447(3) 0.0181(8) Uani 1 1 d . . .
N11 N 0.7049(3) 0.5901(3) 0.0977(3) 0.0190(8) Uani 1 1 d . . .
N7 N 1.1397(4) 0.7377(3) 0.1266(3) 0.0277(10) Uani 1 1 d . . .
N5 N 1.2550(4) 0.8234(3) 0.1898(3) 0.0287(10) Uani 1 1 d . . .
N4 N 1.2400(4) 1.1205(3) 0.3170(3) 0.0239(9) Uani 1 1 d . . .
N1 N 1.4441(4) 1.0523(3) 0.3834(3) 0.0281(10) Uani 1 1 d . . .
N6 N 1.3664(4) 0.7942(3) 0.2090(3) 0.0303(10) Uani 1 1 d . . .
N2 N 1.2356(4) 1.0085(4) 0.1268(3) 0.0359(11) Uani 1 1 d . . .
N10 N 0.7276(4) 0.6594(3) 0.0505(3) 0.0280(10) Uani 1 1 d . . .
C20 C 1.4018(4) 0.6196(4) 0.1613(3) 0.0193(10) Uani 1 1 d . . .
C19 C 1.3128(4) 0.6854(4) 0.1555(4) 0.0212(10) Uani 1 1 d . . .
N3 N 1.0671(4) 0.9243(3) 0.2845(3) 0.0279(10) Uani 1 1 d . . .
C23 C 0.7910(4) 0.5352(4) 0.0931(4) 0.0202(10) Uani 1 1 d . . .
H23 H 0.791(4) 0.481(4) 0.121(4) 0.024 Uiso 1 1 d R . .
C27 C 0.5084(4) 0.6336(4) 0.1243(4) 0.0204(10) Uani 1 1 d . . .
H27 H 0.519140 0.678864 0.089177 0.024 Uiso 1 1 calc R . .
C26 C 0.5985(4) 0.5793(4) 0.1403(4) 0.0205(10) Uani 1 1 d . . .
C21 C 1.3889(4) 0.5539(4) 0.2150(4) 0.0242(11) Uani 1 1 d . . .
H21 H 1.317071 0.544089 0.239457 0.029 Uiso 1 1 calc R . .
C22 C 0.8272(4) 0.6424(4) 0.0197(4) 0.0245(11) Uani 1 1 d . . .
H22 H 0.865123 0.678910 -0.015942 0.029 Uiso 1 1 calc R . .
C25 C 0.5874(5) 0.5140(4) 0.1951(4) 0.0281(12) Uani 1 1 d . . .
H25 H 0.649667 0.478966 0.206138 0.034 Uiso 1 1 calc R . .
C11 C 1.2672(5) 1.1165(4) 0.1538(4) 0.0307(12) Uani 1 1 d . . .
C12 C 1.3025(5) 1.1891(4) 0.2684(4) 0.0273(11) Uani 1 1 d . . .
H12A H 1.403134 1.223601 0.306934 0.033 Uiso 1 1 calc R . .
H12B H 1.265889 1.247076 0.272767 0.033 Uiso 1 1 calc R . .
C17 C 1.0164(5) 1.0050(4) 0.3034(4) 0.0261(11) Uani 1 1 d . . .
C18 C 1.0902(5) 1.1052(4) 0.2915(4) 0.0317(12) Uani 1 1 d . . .
H18A H 1.046690 1.095708 0.218853 0.038 Uiso 1 1 calc R . .
H18B H 1.083354 1.170168 0.339438 0.038 Uiso 1 1 calc R . .
C24 C 0.4830(5) 0.5019(4) 0.2330(4) 0.0298(12) Uani 1 1 d . . .
H24 H 0.474784 0.459059 0.270632 0.036 Uiso 1 1 calc R . .
C5 C 1.4516(5) 1.1476(4) 0.4556(4) 0.0267(11) Uani 1 1 d . . .
C6 C 1.3201(5) 1.1689(4) 0.4342(4) 0.0302(12) Uani 1 1 d . . .
H6A H 1.264402 1.136013 0.466752 0.036 Uiso 1 1 calc R . .
H6B H 1.341873 1.248054 0.465187 0.036 Uiso 1 1 calc R . .
C4 C 1.5737(5) 1.2208(4) 0.5422(4) 0.0327(12) Uani 1 1 d . . .
H4 H 1.575903 1.286161 0.590370 0.039 Uiso 1 1 calc R . .
C13 C 1.0037(5) 0.8327(4) 0.2930(4) 0.0325(13) Uani 1 1 d . . .
H13 H 1.038516 0.776584 0.280048 0.039 Uiso 1 1 calc R . .
C1 C 1.5608(5) 1.0295(4) 0.3992(4) 0.0378(13) Uani 1 1 d . . .
H1 H 1.557115 0.963353 0.351084 0.045 Uiso 1 1 calc R . .
C3 C 1.6900(5) 1.1970(5) 0.5568(4) 0.0376(14) Uani 1 1 d . . .
H3 H 1.772378 1.245649 0.615554 0.045 Uiso 1 1 calc R . .
C2 C 1.6864(5) 1.1010(5) 0.4847(4) 0.0405(15) Uani 1 1 d . . .
H2 H 1.766148 1.084219 0.492925 0.049 Uiso 1 1 calc R . .
C14 C 0.8894(5) 0.8182(5) 0.3200(4) 0.0370(13) Uani 1 1 d . . .
H14 H 0.849199 0.754333 0.326995 0.044 Uiso 1 1 calc R . .
C16 C 0.9004(5) 0.9950(5) 0.3293(5) 0.0409(14) Uani 1 1 d . . .
H16 H 0.866533 1.051688 0.341789 0.049 Uiso 1 1 calc R . .
C10 C 1.2734(6) 1.1607(5) 0.0810(5) 0.0475(16) Uani 1 1 d . . .
H10 H 1.295625 1.236173 0.101539 0.057 Uiso 1 1 calc R . .
C15 C 0.8359(6) 0.8991(5) 0.3363(5) 0.0478(16) Uani 1 1 d . . .
H15 H 0.756433 0.889763 0.352033 0.057 Uiso 1 1 calc R . .
C7 C 1.2085(7) 0.9422(5) 0.0262(5) 0.0557(18) Uani 1 1 d . . .
H7 H 1.185794 0.866828 0.006715 0.067 Uiso 1 1 calc R . .
C9 C 1.2464(8) 1.0920(6) -0.0211(5) 0.068(2) Uani 1 1 d . . .
H9 H 1.250831 1.120396 -0.070860 0.082 Uiso 1 1 calc R . .
C8 C 1.2129(8) 0.9812(6) -0.0500(5) 0.071(2) Uani 1 1 d . . .
H8 H 1.193508 0.933135 -0.119598 0.085 Uiso 1 1 calc R . .
O1W O 0.4171(14) 0.7688(10) -0.0150(8) 0.128(5) Uani 0.5 1 d . U .
H1WA H 0.368303 0.688480 -0.045536 0.192 Uiso 0.5 1 d R . .
H1WB H 0.355243 0.778510 -0.056256 0.192 Uiso 0.5 1 d R . .
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
O8 Mo1 O13 77.43(11) . .
O8 Mo1 O13 77.88(11) . 2_766
O7 Mo1 O8 100.76(14) . .
O7 Mo1 O11 101.65(14) . .
O7 Mo1 O13 96.98(13) . .
O7 Mo1 O13 173.05(13) . 2_766
O7 Mo1 O3 104.83(15) . .
O11 Mo1 O8 149.03(12) . .
O11 Mo1 O13 78.87(11) . .
O11 Mo1 O13 77.28(11) . 2_766
O13 Mo1 O13 76.07(11) . 2_766
O3 Mo1 O8 97.54(13) . .
O3 Mo1 O11 97.08(13) . .
O3 Mo1 O13 158.17(13) . .
O3 Mo1 O13 82.11(12) . 2_766
O8 Mo2 O13 70.90(10) . 2_766
O11 Mo2 O8 71.70(11) 2_766 .
O11 Mo2 O13 73.80(10) 2_766 2_766
O6 Mo2 O8 161.84(13) . .
O6 Mo2 O11 96.55(14) . 2_766
O6 Mo2 O4 100.76(15) . .
O6 Mo2 O13 92.80(13) . 2_766
O4 Mo2 O8 83.22(12) . .
O4 Mo2 O11 145.11(12) . 2_766
O4 Mo2 O13 75.31(11) . 2_766
O5 Mo2 O8 90.45(13) . .
O5 Mo2 O11 101.52(14) . 2_766
O5 Mo2 O6 105.75(16) . .
O5 Mo2 O4 102.56(14) . .
O5 Mo2 O13 161.34(14) . 2_766
O8 Mo3 O11 71.52(11) . 2_766
O8 Mo3 O13 73.84(10) . .
O10 Mo3 O8 97.66(14) . .
O10 Mo3 O11 164.43(13) . 2_766
O10 Mo3 O13 95.75(13) . .
O10 Mo3 O12 101.38(15) . .
O10 Mo3 O9 105.09(17) . .
O13 Mo3 O11 70.79(10) . 2_766
O12 Mo3 O8 145.94(12) . .
O12 Mo3 O11 83.43(12) . 2_766
O12 Mo3 O13 76.36(11) . .
O9 Mo3 O8 102.00(14) . .
O9 Mo3 O11 88.43(14) . 2_766
O9 Mo3 O13 159.14(15) . .
O9 Mo3 O12 99.95(14) . .
O2 Mo4 O4 100.35(14) . .
O2 Mo4 O13 96.92(13) . 2_766
O2 Mo4 O1 104.33(16) . .
O2 Mo4 O12 99.81(14) . 2_766
O2 Mo4 O3 166.99(14) . .
O4 Mo4 O13 74.98(11) . 2_766
O4 Mo4 O12 145.21(13) . 2_766
O4 Mo4 O3 76.83(12) . .
O1 Mo4 O4 101.18(14) . .
O1 Mo4 O13 158.74(13) . 2_766
O1 Mo4 O12 100.90(13) . 2_766
O1 Mo4 O3 88.67(13) . .
O12 Mo4 O13 74.68(11) 2_766 2_766
O12 Mo4 O3 77.15(12) 2_766 .
O3 Mo4 O13 70.07(10) . 2_766
O1 Cu2 O1 180.0 2_765 .
N8 Cu2 O1 89.16(13) . .
N8 Cu2 O1 90.84(13) 2_765 .
N8 Cu2 O1 89.16(13) 2_765 2_765
N8 Cu2 O1 90.84(13) . 2_765
N8 Cu2 N8 180.0 2_765 .
N9 Cu2 O1 91.98(13) . 2_765
N9 Cu2 O1 91.98(13) 2_765 .
N9 Cu2 O1 88.02(13) 2_765 2_765
N9 Cu2 O1 88.02(13) . .
N9 Cu2 N8 88.47(14) . 2_765
N9 Cu2 N8 91.53(14) . .
N9 Cu2 N8 88.47(14) 2_765 .
N9 Cu2 N8 91.53(14) 2_765 2_765
N9 Cu2 N9 180.0 . 2_765
N5 Cu1 N4 178.21(15) . .
N5 Cu1 N1 100.55(16) . .
N5 Cu1 N2 97.59(18) . .
N5 Cu1 N3 98.20(16) . .
N4 Cu1 N1 81.24(15) . .
N4 Cu1 N2 81.59(17) . .
N4 Cu1 N3 80.83(15) . .
N1 Cu1 N3 118.75(16) . .
N2 Cu1 N1 116.56(17) . .
N2 Cu1 N3 117.82(16) . .
Mo1 O8 Mo2 111.44(13) . .
Mo1 O8 Mo3 110.13(13) . .
Mo3 O8 Mo2 103.72(12) . .
Mo1 O11 Mo2 110.28(13) . 2_766
Mo1 O11 Mo3 111.09(12) . 2_766
Mo2 O11 Mo3 102.98(12) 2_766 2_766
Mo4 O4 Mo2 116.77(15) . .
Mo1 O13 Mo1 103.93(11) . 2_766
Mo1 O13 Mo2 97.27(10) 2_766 2_766
Mo1 O13 Mo2 90.04(9) . 2_766
Mo1 O13 Mo3 91.20(10) . .
Mo1 O13 Mo4 94.13(10) 2_766 2_766
Mo1 O13 Mo4 161.90(14) . 2_766
Mo2 O13 Mo4 86.45(9) 2_766 2_766
Mo3 O13 Mo1 98.45(10) . 2_766
Mo3 O13 Mo2 163.43(14) . 2_766
Mo3 O13 Mo4 87.25(9) . 2_766
Mo4 O1 Cu2 171.76(18) . .
Mo3 O12 Mo4 115.45(14) . 2_766
Mo1 O3 Mo4 113.68(15) . .
N7 N8 Cu2 113.7(3) . .
N7 N8 C19 105.5(4) . .
C19 N8 Cu2 140.8(3) . .
C23 N9 Cu2 127.1(3) . .
C23 N9 C22 103.9(4) . .
C22 N9 Cu2 128.4(3) . .
N10 N11 C26 122.0(4) . .
C23 N11 N10 109.5(4) . .
C23 N11 C26 128.5(4) . .
N5 N7 N8 107.7(3) . .
N7 N5 Cu1 120.6(3) . .
N7 N5 N6 111.6(4) . .
N6 N5 Cu1 127.6(3) . .
C12 N4 Cu1 108.3(3) . .
C12 N4 C18 110.4(4) . .
C18 N4 Cu1 108.5(3) . .
C6 N4 Cu1 106.9(3) . .
C6 N4 C12 111.5(4) . .
C6 N4 C18 111.2(4) . .
C5 N1 Cu1 111.4(3) . .
C1 N1 Cu1 130.6(4) . .
C1 N1 C5 117.6(4) . .
C19 N6 N5 104.1(4) . .
C11 N2 Cu1 112.4(3) . .
C7 N2 Cu1 129.2(4) . .
C7 N2 C11 118.3(5) . .
C22 N10 N11 103.3(4) . .
C27 C20 C19 120.4(4) 1_655 .
C21 C20 C19 119.5(4) . .
C21 C20 C27 119.7(4) . 1_655
N8 C19 C20 127.8(4) . .
N6 C19 N8 111.1(4) . .
N6 C19 C20 121.1(4) . .
C17 N3 Cu1 111.5(3) . .
C13 N3 Cu1 130.1(3) . .
C13 N3 C17 118.3(4) . .
N9 C23 N11 109.7(4) . .
N9 C23 H23 127(3) . .
N11 C23 H23 123(3) . .
C20 C27 H27 120.4 1_455 .
C26 C27 C20 119.1(4) . 1_455
C26 C27 H27 120.4 . .
C27 C26 N11 119.0(4) . .
C27 C26 C25 121.6(4) . .
C25 C26 N11 119.4(4) . .
C20 C21 H21 119.8 . .
C20 C21 C24 120.5(4) . 1_655
C24 C21 H21 119.8 1_655 .
N9 C22 H22 123.2 . .
N10 C22 N9 113.6(4) . .
N10 C22 H22 123.2 . .
C26 C25 H25 120.5 . .
C24 C25 C26 118.9(4) . .
C24 C25 H25 120.5 . .
N2 C11 C12 116.8(5) . .
N2 C11 C10 121.9(5) . .
C10 C11 C12 121.3(5) . .
N4 C12 C11 109.0(4) . .
N4 C12 H12A 109.9 . .
N4 C12 H12B 109.9 . .
C11 C12 H12A 109.9 . .
C11 C12 H12B 109.9 . .
H12A C12 H12B 108.3 . .
N3 C17 C18 116.1(4) . .
N3 C17 C16 122.0(5) . .
C16 C17 C18 121.9(5) . .
N4 C18 C17 109.3(4) . .
N4 C18 H18A 109.8 . .
N4 C18 H18B 109.8 . .
C17 C18 H18A 109.8 . .
C17 C18 H18B 109.8 . .
H18A C18 H18B 108.3 . .
C21 C24 H24 119.9 1_455 .
C25 C24 C21 120.1(5) . 1_455
C25 C24 H24 119.9 . .
N1 C5 C6 115.4(4) . .
N1 C5 C4 122.0(5) . .
C4 C5 C6 122.5(5) . .
N4 C6 C5 109.4(4) . .
N4 C6 H6A 109.8 . .
N4 C6 H6B 109.8 . .
C5 C6 H6A 109.8 . .
C5 C6 H6B 109.8 . .
H6A C6 H6B 108.2 . .
C5 C4 H4 120.1 . .
C3 C4 C5 119.7(5) . .
C3 C4 H4 120.1 . .
N3 C13 H13 118.7 . .
N3 C13 C14 122.7(5) . .
C14 C13 H13 118.7 . .
N1 C1 H1 118.8 . .
N1 C1 C2 122.4(5) . .
C2 C1 H1 118.8 . .
C4 C3 H3 120.1 . .
C4 C3 C2 119.8(5) . .
C2 C3 H3 120.1 . .
C1 C2 H2 120.8 . .
C3 C2 C1 118.4(5) . .
C3 C2 H2 120.8 . .
C13 C14 H14 120.6 . .
C15 C14 C13 118.8(5) . .
C15 C14 H14 120.6 . .
C17 C16 H16 120.7 . .
C15 C16 C17 118.6(5) . .
C15 C16 H16 120.7 . .
C11 C10 H10 120.5 . .
C9 C10 C11 119.1(6) . .
C9 C10 H10 120.5 . .
C14 C15 C16 119.6(5) . .
C14 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
N2 C7 H7 118.7 . .
N2 C7 C8 122.6(6) . .
C8 C7 H7 118.7 . .
C10 C9 H9 120.2 . .
C10 C9 C8 119.7(6) . .
C8 C9 H9 120.2 . .
C7 C8 H8 120.7 . .
C9 C8 C7 118.5(6) . .
C9 C8 H8 120.7 . .
H1WA O1W H1WB 95.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O8 1.946(3) .
Mo1 O7 1.683(3) .
Mo1 O11 1.936(3) .
Mo1 O13 2.350(3) 2_766
Mo1 O13 2.192(3) .
Mo1 O3 1.741(3) .
Mo2 O8 2.325(3) .
Mo2 O11 1.992(3) 2_766
Mo2 O6 1.694(3) .
Mo2 O4 1.906(3) .
Mo2 O13 2.361(3) 2_766
Mo2 O5 1.688(3) .
Mo3 O8 1.984(3) .
Mo3 O11 2.339(3) 2_766
Mo3 O10 1.697(3) .
Mo3 O13 2.315(3) .
Mo3 O12 1.909(3) .
Mo3 O9 1.697(3) .
Mo4 O2 1.691(3) .
Mo4 O4 1.904(3) .
Mo4 O13 2.376(3) 2_766
Mo4 O1 1.711(3) .
Mo4 O12 1.919(3) 2_766
Mo4 O3 2.372(3) .
Cu2 O1 2.325(3) 2_765
Cu2 O1 2.325(3) .
Cu2 N8 2.091(4) 2_765
Cu2 N8 2.091(4) .
Cu2 N9 1.990(3) 2_765
Cu2 N9 1.990(3) .
Cu1 N5 1.967(4) .
Cu1 N4 2.004(4) .
Cu1 N1 2.089(4) .
Cu1 N2 2.044(4) .
Cu1 N3 2.120(4) .
N8 N7 1.341(5) .
N8 C19 1.357(5) .
N9 C23 1.314(5) .
N9 C22 1.359(6) .
N11 N10 1.357(5) .
N11 C23 1.339(5) .
N11 C26 1.435(5) .
N7 N5 1.302(5) .
N5 N6 1.346(5) .
N4 C12 1.487(6) .
N4 C18 1.491(6) .
N4 C6 1.486(6) .
N1 C5 1.349(6) .
N1 C1 1.348(6) .
N6 C19 1.319(6) .
N2 C11 1.335(6) .
N2 C7 1.334(7) .
N10 C22 1.310(5) .
C20 C19 1.481(6) .
C20 C27 1.386(6) 1_655
C20 C21 1.378(6) .
N3 C17 1.343(6) .
N3 C13 1.338(6) .
C23 H23 0.95(4) .
C27 H27 0.9300 .
C27 C26 1.383(6) .
C26 C25 1.386(6) .
C21 H21 0.9300 .
C21 C24 1.397(6) 1_655
C22 H22 0.9300 .
C25 H25 0.9300 .
C25 C24 1.371(6) .
C11 C12 1.499(7) .
C11 C10 1.384(7) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C17 C18 1.500(7) .
C17 C16 1.382(7) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C24 H24 0.9300 .
C5 C6 1.486(6) .
C5 C4 1.378(6) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C4 H4 0.9300 .
C4 C3 1.350(7) .
C13 H13 0.9300 .
C13 C14 1.374(7) .
C1 H1 0.9300 .
C1 C2 1.388(7) .
C3 H3 0.9300 .
C3 C2 1.373(7) .
C2 H2 0.9300 .
C14 H14 0.9300 .
C14 C15 1.365(7) .
C16 H16 0.9300 .
C16 C15 1.381(8) .
C10 H10 0.9300 .
C10 C9 1.361(8) .
C15 H15 0.9300 .
C7 H7 0.9300 .
C7 C8 1.380(9) .
C9 H9 0.9300 .
C9 C8 1.365(9) .
C8 H8 0.9300 .
O1W H1WA 0.9785 .
O1W H1WB 0.8329 .
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
Cu2 N8 N7 N5 -179.3(3) . .
Cu2 N8 C19 N6 178.2(4) . .
Cu2 N8 C19 C20 -4.9(8) . .
Cu2 N9 C23 N11 -172.1(3) . .
Cu2 N9 C22 N10 172.0(3) . .
Cu1 N5 N6 C19 173.4(3) . .
Cu1 N4 C12 C11 35.9(4) . .
Cu1 N4 C18 C17 40.3(5) . .
Cu1 N4 C6 C5 42.5(4) . .
Cu1 N1 C5 C6 5.5(5) . .
Cu1 N1 C5 C4 -173.5(4) . .
Cu1 N1 C1 C2 171.7(4) . .
Cu1 N2 C11 C12 -1.9(5) . .
Cu1 N2 C11 C10 175.4(4) . .
Cu1 N2 C7 C8 -174.6(5) . .
Cu1 N3 C17 C18 4.5(5) . .
Cu1 N3 C17 C16 -177.3(4) . .
Cu1 N3 C13 C14 175.5(4) . .
O8 Mo1 O3 Mo4 75.96(15) . .
O7 Mo1 O3 Mo4 179.24(14) . .
O11 Mo1 O3 Mo4 -76.67(15) . .
O13 Mo1 O3 Mo4 1.0(4) . .
O13 Mo1 O3 Mo4 -0.62(12) 2_766 .
N8 N7 N5 Cu1 -174.0(3) . .
N8 N7 N5 N6 0.9(5) . .
N11 N10 C22 N9 -0.2(5) . .
N11 C26 C25 C24 -178.3(4) . .
N7 N8 C19 N6 -0.3(5) . .
N7 N8 C19 C20 176.5(4) . .
N7 N5 N6 C19 -1.0(5) . .
N5 N6 C19 N8 0.8(5) . .
N5 N6 C19 C20 -176.3(4) . .
N1 C5 C6 N4 -32.1(6) . .
N1 C5 C4 C3 -0.5(8) . .
N1 C1 C2 C3 1.6(9) . .
N2 C11 C12 N4 -22.7(6) . .
N2 C11 C10 C9 0.0(9) . .
N2 C7 C8 C9 0.0(11) . .
N10 N11 C23 N9 0.1(5) . .
N10 N11 C26 C27 5.9(6) . .
N10 N11 C26 C25 -174.9(4) . .
C20 C27 C26 N11 177.3(4) 1_455 .
C20 C27 C26 C25 -2.0(7) 1_455 .
C19 N8 N7 N5 -0.3(5) . .
C19 C20 C21 C24 -172.1(4) . 1_655
N3 C17 C18 N4 -29.5(6) . .
N3 C17 C16 C15 0.3(8) . .
N3 C13 C14 C15 1.7(8) . .
C23 N9 C22 N10 0.2(5) . .
C23 N11 N10 C22 0.0(5) . .
C23 N11 C26 C27 -171.4(4) . .
C23 N11 C26 C25 7.8(7) . .
C27 C20 C19 N8 120.2(5) 1_655 .
C27 C20 C19 N6 -63.2(6) 1_655 .
C27 C20 C21 C24 0.4(7) 1_655 1_655
C27 C26 C25 C24 1.0(7) . .
C26 N11 N10 C22 -177.8(4) . .
C26 N11 C23 N9 177.7(4) . .
C26 C25 C24 C21 0.7(7) . 1_455
C21 C20 C19 N8 -67.3(6) . .
C21 C20 C19 N6 109.3(5) . .
C22 N9 C23 N11 -0.2(5) . .
C11 N2 C7 C8 0.4(9) . .
C11 C10 C9 C8 0.5(10) . .
C12 N4 C18 C17 158.8(4) . .
C12 N4 C6 C5 -75.6(5) . .
C12 C11 C10 C9 177.1(6) . .
C17 N3 C13 C14 0.1(7) . .
C17 C16 C15 C14 1.4(9) . .
C18 N4 C12 C11 -82.7(5) . .
C18 N4 C6 C5 160.7(4) . .
C18 C17 C16 C15 178.4(5) . .
C5 N1 C1 C2 -1.4(8) . .
C5 C4 C3 C2 0.8(8) . .
C6 N4 C12 C11 153.2(4) . .
C6 N4 C18 C17 -77.0(5) . .
C6 C5 C4 C3 -179.5(5) . .
C4 C5 C6 N4 147.0(5) . .
C4 C3 C2 C1 -1.3(8) . .
C13 N3 C17 C18 -179.2(4) . .
C13 N3 C17 C16 -1.1(7) . .
C13 C14 C15 C16 -2.4(8) . .
C1 N1 C5 C6 179.9(5) . .
C1 N1 C5 C4 0.8(7) . .
C16 C17 C18 N4 152.3(5) . .
C10 C11 C12 N4 160.0(5) . .
C10 C9 C8 C7 -0.5(11) . .
C7 N2 C11 C12 -177.7(5) . .
C7 N2 C11 C10 -0.4(8) . .
