#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:29:28 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268673 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243139.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_7243139
loop_
_publ_author_name
'Ying, Jun'
'Sun, Chenxi'
'Jin, Liang'
'Tian, Aixiang'
'Wang, Xiuli'
_publ_section_title
;
 Five compounds based on [TeMo6O24]6− and [β-Mo8O26]4−
 anions synthesized by using different symmetrical and asymmetric N-donor
 ligands
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              5385
_journal_page_last               5396
_journal_paper_doi               10.1039/D1CE00775K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'Mo4 O13, C13 H16 Cu N4 O2'
_chemical_formula_sum            'C13 H16 Cu Mo4 N4 O15'
_chemical_formula_weight         915.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2020-12-02 deposited with the CCDC.	2021-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.6850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7719(6)
_cell_length_b                   18.3338(10)
_cell_length_c                   12.7561(7)
_cell_measurement_reflns_used    2309
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.69
_cell_measurement_theta_min      2.34
_cell_volume                     2307.0(2)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16932
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.338
_diffrn_reflns_theta_min         2.067
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.105
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6720
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0533 before and 0.0339 after correction.
The Ratio of minimum to maximum transmission is 0.9012.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    2.636
_exptl_crystal_F_000             1756
_refine_diff_density_max         0.694
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5751
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0370
_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)+(0.0275P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3920
_reflns_number_total             5751
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00775k2.cif
_cod_data_source_block           2_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7243136--7243140.cif.'
_cod_database_code               7243139
_shelx_shelxl_version_number     2018/3
_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.
;
_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,H) groups
2. Restrained distances
 Cu05-H00A \\sim Cu05-H00B
 with sigma of 0.02
3.a Free rotating group:
 O00C(H00A,H00B)
3.b Rotating group:
 O00H(H00C,H00D)
3.c Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010)
3.d Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
Mo01 Mo 0.84963(4) 0.52067(2) 0.37779(3) 0.01443(10) Uani 1 1 d . . . . .
Mo02 Mo 0.82970(4) 0.51622(2) 0.62459(4) 0.01800(11) Uani 1 1 d . . . . .
Mo03 Mo 0.93857(4) 0.34688(2) 0.65668(4) 0.01802(11) Uani 1 1 d . . . . .
Mo04 Mo 0.95872(4) 0.35553(2) 0.40673(4) 0.01696(10) Uani 1 1 d . . . . .
Cu05 Cu 0.61379(7) 0.66854(4) 0.67717(5) 0.02249(16) Uani 1 1 d D . . . .
O006 O 0.8389(3) 0.57917(17) 0.5002(3) 0.0159(7) Uani 1 1 d . . . . .
O007 O 0.9471(3) 0.45043(17) 0.3246(3) 0.0166(7) Uani 1 1 d . . . . .
O008 O 1.0037(4) 0.30786(18) 0.5493(3) 0.0218(8) Uani 1 1 d . . . . .
O009 O 0.9189(3) 0.44457(17) 0.5154(2) 0.0158(7) Uani 1 1 d . . . . .
O00A O 0.8643(3) 0.59391(18) 0.2957(3) 0.0186(8) Uani 1 1 d . . . . .
O00B O 0.9061(3) 0.43593(18) 0.7213(3) 0.0220(8) Uani 1 1 d . . . . .
O00C O 0.7710(4) 0.7358(2) 0.7404(3) 0.0277(9) Uani 1 1 d G . . . .
H00A H 0.847042 0.723390 0.740343 0.042 Uiso 1 1 d DG U . . .
H00B H 0.790982 0.756361 0.804873 0.042 Uiso 1 1 d DG U . . .
O00D O 0.7713(4) 0.3206(2) 0.5900(3) 0.0262(8) Uani 1 1 d . . . . .
O00E O 1.0450(4) 0.30566(18) 0.3450(3) 0.0241(8) Uani 1 1 d . . . . .
O00F O 0.6697(4) 0.4858(2) 0.5500(3) 0.0317(9) Uani 1 1 d . . . . .
O00G O 0.6876(3) 0.49117(19) 0.3107(3) 0.0257(8) Uani 1 1 d . . . . .
O00H O 0.4322(4) 0.6267(2) 0.6146(3) 0.0315(10) Uani 1 1 d . . . . .
H00C H 0.438144 0.580042 0.614943 0.047 Uiso 1 1 d R U . . .
H00D H 0.391474 0.637432 0.543324 0.047 Uiso 1 1 d R U . . .
N00I N 0.6295(4) 0.6420(2) -0.1704(3) 0.0207(10) Uani 1 1 d . . . . .
O00J O 0.8128(4) 0.57905(19) 0.7154(3) 0.0308(9) Uani 1 1 d . . . . .
O00K O 0.7949(4) 0.3305(2) 0.3332(3) 0.0289(9) Uani 1 1 d . . . . .
N00L N 0.6024(4) 0.6838(2) 0.5216(3) 0.0225(10) Uani 1 1 d . . . . .
O00M O 1.0028(4) 0.2912(2) 0.7721(3) 0.0293(9) Uani 1 1 d . . . . .
N00N N 0.5536(4) 0.6654(2) 0.3399(3) 0.0195(9) Uani 1 1 d . . . . .
N00O N 0.5784(4) 0.6226(2) -0.0230(3) 0.0220(10) Uani 1 1 d . . . . .
C00P C 0.5346(5) 0.6412(3) 0.4315(4) 0.0206(11) Uani 1 1 d . . . . .
H00P H 0.482414 0.601001 0.432254 0.025 Uiso 1 1 calc R U . . .
C00Q C 0.3625(5) 0.6067(3) 0.1846(4) 0.0230(12) Uani 1 1 d . . . . .
H00Q H 0.316468 0.603041 0.232423 0.028 Uiso 1 1 calc R U . . .
C00R C 0.4906(5) 0.6356(3) 0.2251(4) 0.0184(11) Uani 1 1 d . . . . .
C00S C 0.6659(6) 0.7362(3) 0.4837(4) 0.0264(13) Uani 1 1 d . . . . .
H00S H 0.720409 0.773360 0.528247 0.032 Uiso 1 1 calc R U . . .
C00T C 0.6370(5) 0.7253(3) 0.3723(4) 0.0245(12) Uani 1 1 d . . . . .
H00T H 0.667427 0.752806 0.326099 0.029 Uiso 1 1 calc R U . . .
C00U C 0.5304(5) 0.6374(3) -0.1361(4) 0.0238(12) Uani 1 1 d . . . . .
H00U H 0.439227 0.643466 -0.183250 0.029 Uiso 1 1 calc R U . . .
C00V C 0.5018(5) 0.6166(3) 0.0452(4) 0.0219(12) Uani 1 1 d . . . . .
C00W C 0.3009(6) 0.5825(3) 0.0707(5) 0.0261(12) Uani 1 1 d . . . . .
C00X C 0.5634(5) 0.6416(3) 0.1565(4) 0.0217(12) Uani 1 1 d . . . . .
H00X H 0.649930 0.661713 0.184608 0.026 Uiso 1 1 calc R U . . .
C00Y C 0.3739(6) 0.5873(3) 0.0027(4) 0.0273(13) Uani 1 1 d . . . . .
H00Y H 0.335709 0.570426 -0.072314 0.033 Uiso 1 1 calc R U . . .
C00Z C 0.7471(6) 0.6306(3) -0.0756(4) 0.0327(15) Uani 1 1 d . . . . .
H00Z H 0.833851 0.630565 -0.074564 0.039 Uiso 1 1 calc R U . . .
C010 C 0.7170(6) 0.6197(4) 0.0157(5) 0.0377(16) Uani 1 1 d . . . . .
H010 H 0.778324 0.611665 0.090651 0.045 Uiso 1 1 calc R U . . .
C011 C 0.1553(6) 0.5572(4) 0.0227(5) 0.0430(17) Uani 1 1 d . . . . .
H01A H 0.146754 0.515864 0.065430 0.065 Uiso 1 1 calc R U . . .
H01B H 0.128268 0.543707 -0.056157 0.065 Uiso 1 1 calc R U . . .
H01C H 0.098338 0.596001 0.028130 0.065 Uiso 1 1 calc R U . . .
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
O006 Mo01 Mo04 124.51(9) . . ?
O006 Mo01 O007 149.58(13) . . ?
O006 Mo01 O009 79.20(12) . . ?
O006 Mo01 O009 77.27(12) . 3_766 ?
O007 Mo01 Mo04 36.28(9) . . ?
O007 Mo01 O009 77.90(12) . 3_766 ?
O007 Mo01 O009 78.13(12) . . ?
O009 Mo01 Mo04 45.35(8) . . ?
O009 Mo01 Mo04 86.35(8) 3_766 . ?
O009 Mo01 O009 76.44(13) . 3_766 ?
O00A Mo01 Mo04 132.47(11) . . ?
O00A Mo01 O006 96.13(14) . . ?
O00A Mo01 O007 96.21(14) . . ?
O00A Mo01 O009 79.21(13) . 3_766 ?
O00A Mo01 O009 155.64(14) . . ?
O00G Mo01 Mo04 90.70(12) . . ?
O00G Mo01 O006 101.60(15) . . ?
O00G Mo01 O007 101.73(15) . . ?
O00G Mo01 O009 175.40(14) . 3_766 ?
O00G Mo01 O009 98.98(14) . . ?
O00G Mo01 O00A 105.38(16) . . ?
O006 Mo02 O007 72.00(12) . 3_766 ?
O006 Mo02 O009 72.14(11) . . ?
O007 Mo02 O009 71.96(11) 3_766 . ?
O00B Mo02 O006 145.49(14) . . ?
O00B Mo02 O007 83.78(13) . 3_766 ?
O00B Mo02 O009 77.26(12) . . ?
O00F Mo02 O006 96.22(15) . . ?
O00F Mo02 O007 162.82(15) . 3_766 ?
O00F Mo02 O009 92.77(15) . . ?
O00F Mo02 O00B 100.86(16) . . ?
O00F Mo02 O00J 104.09(19) . . ?
O00J Mo02 O006 101.75(15) . . ?
O00J Mo02 O007 90.80(15) . 3_766 ?
O00J Mo02 O009 162.71(15) . . ?
O00J Mo02 O00B 102.81(16) . . ?
O008 Mo03 O009 72.51(12) . . ?
O008 Mo03 O00A 78.16(13) . 3_766 ?
O008 Mo03 O00B 143.85(14) . . ?
O00A Mo03 O009 69.11(11) 3_766 . ?
O00B Mo03 O009 73.88(12) . . ?
O00B Mo03 O00A 77.79(13) . 3_766 ?
O00D Mo03 O008 98.86(16) . . ?
O00D Mo03 O009 94.37(13) . . ?
O00D Mo03 O00A 163.40(14) . 3_766 ?
O00D Mo03 O00B 96.57(16) . . ?
O00M Mo03 O008 104.93(16) . . ?
O00M Mo03 O009 161.66(15) . . ?
O00M Mo03 O00A 92.56(15) . 3_766 ?
O00M Mo03 O00B 102.73(16) . . ?
O00M Mo03 O00D 103.95(17) . . ?
O006 Mo04 Mo01 78.47(8) 3_766 . ?
O007 Mo04 Mo01 35.02(9) . . ?
O007 Mo04 O006 70.88(12) . 3_766 ?
O007 Mo04 O009 73.17(11) . . ?
O008 Mo04 Mo01 118.99(10) . . ?
O008 Mo04 O006 85.56(13) . 3_766 ?
O008 Mo04 O007 146.86(13) . . ?
O008 Mo04 O009 77.64(12) . . ?
O009 Mo04 Mo01 41.38(8) . . ?
O009 Mo04 O006 72.08(11) . 3_766 ?
O00E Mo04 Mo01 133.94(12) . . ?
O00E Mo04 O006 86.52(14) . 3_766 ?
O00E Mo04 O007 98.93(14) . . ?
O00E Mo04 O008 102.65(15) . . ?
O00E Mo04 O009 158.56(14) . . ?
O00K Mo04 Mo01 86.57(13) . . ?
O00K Mo04 O006 165.03(15) . 3_766 ?
O00K Mo04 O007 96.49(16) . . ?
O00K Mo04 O008 102.36(16) . . ?
O00K Mo04 O009 96.98(15) . . ?
O00K Mo04 O00E 103.80(17) . . ?
O00H Cu05 O00C 164.36(17) . . ?
O00H Cu05 N00L 89.82(16) . . ?
N00I Cu05 O00C 91.82(16) 1_556 . ?
N00I Cu05 O00H 88.92(16) 1_556 . ?
N00I Cu05 N00L 173.55(18) 1_556 . ?
N00L Cu05 O00C 91.10(16) . . ?
Mo01 O006 Mo02 111.03(15) . . ?
Mo01 O006 Mo04 110.25(14) . 3_766 ?
Mo02 O006 Mo04 103.03(13) . 3_766 ?
Mo01 O007 Mo02 111.96(14) . 3_766 ?
Mo01 O007 Mo04 108.70(15) . . ?
Mo04 O007 Mo02 104.11(13) . 3_766 ?
Mo04 O008 Mo03 119.26(17) . . ?
Mo01 O009 Mo01 103.56(12) . 3_766 ?
Mo01 O009 Mo02 91.76(12) . . ?
Mo01 O009 Mo03 90.75(10) 3_766 . ?
Mo01 O009 Mo03 165.55(15) . . ?
Mo01 O009 Mo04 93.26(11) . . ?
Mo02 O009 Mo01 95.33(11) . 3_766 ?
Mo02 O009 Mo03 84.85(9) . . ?
Mo04 O009 Mo01 97.39(11) . 3_766 ?
Mo04 O009 Mo02 164.84(15) . . ?
Mo04 O009 Mo03 86.74(10) . . ?
Mo01 O00A Mo03 120.89(16) . 3_766 ?
Mo02 O00B Mo03 119.29(16) . . ?
Cu05 O00C H00A 119.9 . . ?
Cu05 O00C H00B 120.8 . . ?
H00A O00C H00B 104.5 . . ?
Cu05 O00H H00C 109.2 . . ?
Cu05 O00H H00D 110.2 . . ?
H00C O00H H00D 103.9 . . ?
C00U N00I Cu05 126.5(4) . 1_554 ?
C00U N00I C00Z 106.4(4) . . ?
C00Z N00I Cu05 126.8(4) . 1_554 ?
C00P N00L Cu05 125.3(3) . . ?
C00P N00L C00S 106.3(4) . . ?
C00S N00L Cu05 128.2(4) . . ?
C00P N00N C00R 125.6(4) . . ?
C00P N00N C00T 108.2(4) . . ?
C00T N00N C00R 126.0(4) . . ?
C00U N00O C00V 127.0(4) . . ?
C00U N00O C010 106.6(4) . . ?
C010 N00O C00V 126.3(4) . . ?
N00L C00P N00N 109.6(4) . . ?
N00L C00P H00P 125.2 . . ?
N00N C00P H00P 125.2 . . ?
C00R C00Q H00Q 120.1 . . ?
C00R C00Q C00W 119.8(5) . . ?
C00W C00Q H00Q 120.1 . . ?
C00Q C00R N00N 121.2(4) . . ?
C00Q C00R C00X 121.9(5) . . ?
C00X C00R N00N 116.8(5) . . ?
N00L C00S H00S 125.3 . . ?
C00T C00S N00L 109.4(5) . . ?
C00T C00S H00S 125.3 . . ?
N00N C00T H00T 126.8 . . ?
C00S C00T N00N 106.4(4) . . ?
C00S C00T H00T 126.8 . . ?
N00I C00U N00O 110.9(5) . . ?
N00I C00U H00U 124.5 . . ?
N00O C00U H00U 124.5 . . ?
C00X C00V N00O 116.5(5) . . ?
C00Y C00V N00O 121.7(5) . . ?
C00Y C00V C00X 121.8(5) . . ?
C00Q C00W C011 119.9(5) . . ?
C00Y C00W C00Q 118.4(5) . . ?
C00Y C00W C011 121.5(5) . . ?
C00R C00X H00X 121.3 . . ?
C00V C00X C00R 117.4(5) . . ?
C00V C00X H00X 121.3 . . ?
C00V C00Y C00W 120.6(5) . . ?
C00V C00Y H00Y 119.7 . . ?
C00W C00Y H00Y 119.7 . . ?
N00I C00Z H00Z 125.4 . . ?
C010 C00Z N00I 109.2(5) . . ?
C010 C00Z H00Z 125.4 . . ?
N00O C010 H010 126.6 . . ?
C00Z C010 N00O 106.8(5) . . ?
C00Z C010 H010 126.6 . . ?
C00W C011 H01A 109.5 . . ?
C00W C011 H01B 109.5 . . ?
C00W C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
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
Mo01 Mo04 3.2149(6) . ?
Mo01 O006 1.936(3) . ?
Mo01 O007 1.948(3) . ?
Mo01 O009 2.398(3) 3_766 ?
Mo01 O009 2.129(3) . ?
Mo01 O00A 1.749(3) . ?
Mo01 O00G 1.694(3) . ?
Mo02 O006 1.996(3) . ?
Mo02 O007 2.307(3) 3_766 ?
Mo02 O009 2.380(3) . ?
Mo02 O00B 1.884(3) . ?
Mo02 O00F 1.694(4) . ?
Mo02 O00J 1.695(3) . ?
Mo03 O008 1.911(3) . ?
Mo03 O009 2.489(3) . ?
Mo03 O00A 2.241(3) 3_766 ?
Mo03 O00B 1.924(3) . ?
Mo03 O00D 1.724(4) . ?
Mo03 O00M 1.695(3) . ?
Mo04 O006 2.348(3) 3_766 ?
Mo04 O007 2.009(3) . ?
Mo04 O008 1.897(3) . ?
Mo04 O009 2.291(3) . ?
Mo04 O00E 1.705(3) . ?
Mo04 O00K 1.695(4) . ?
Cu05 O00C 1.986(4) . ?
Cu05 O00H 1.949(4) . ?
Cu05 N00I 1.944(4) 1_556 ?
Cu05 N00L 1.958(4) . ?
O00C H00A 0.8501 . ?
O00C H00B 0.8498 . ?
O00H H00C 0.8579 . ?
O00H H00D 0.8581 . ?
N00I C00U 1.309(6) . ?
N00I C00Z 1.371(6) . ?
N00L C00P 1.338(6) . ?
N00L C00S 1.375(6) . ?
N00N C00P 1.339(6) . ?
N00N C00R 1.451(6) . ?
N00N C00T 1.373(6) . ?
N00O C00U 1.350(6) . ?
N00O C00V 1.423(6) . ?
N00O C010 1.373(7) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.371(7) . ?
C00Q C00W 1.405(7) . ?
C00R C00X 1.394(7) . ?
C00S H00S 0.9300 . ?
C00S C00T 1.342(6) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V C00X 1.382(7) . ?
C00V C00Y 1.372(7) . ?
C00W C00Y 1.387(7) . ?
C00W C011 1.509(7) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.342(7) . ?
C010 H010 0.9300 . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo01 Mo04 O008 Mo03 17.0(2) . . . . ?
Mo04 Mo01 O00A Mo03 -73.1(2) . . . 3_766 ?
Cu05 N00I C00U N00O -175.6(3) 1_554 . . . ?
Cu05 N00I C00Z C010 174.5(4) 1_554 . . . ?
Cu05 N00L C00P N00N -177.0(3) . . . . ?
Cu05 N00L C00S C00T 176.6(4) . . . . ?
O006 Mo01 O00A Mo03 77.48(19) . . . 3_766 ?
O006 Mo02 O00B Mo03 -48.3(3) . . . . ?
O006 Mo04 O008 Mo03 91.20(19) 3_766 . . . ?
O007 Mo01 O00A Mo03 -74.66(19) . . . 3_766 ?
O007 Mo02 O00B Mo03 -93.28(19) 3_766 . . . ?
O007 Mo04 O008 Mo03 47.2(4) . . . . ?
O009 Mo01 O00A Mo03 0.2(4) . . . 3_766 ?
O009 Mo01 O00A Mo03 1.73(16) 3_766 . . 3_766 ?
O009 Mo02 O00B Mo03 -20.42(17) . . . . ?
O009 Mo04 O008 Mo03 18.60(18) . . . . ?
O00E Mo04 O008 Mo03 176.6(2) . . . . ?
O00F Mo02 O00B Mo03 70.0(2) . . . . ?
O00G Mo01 O00A Mo03 -178.67(18) . . . 3_766 ?
N00I C00Z C010 N00O 1.3(7) . . . . ?
O00J Mo02 O00B Mo03 177.3(2) . . . . ?
O00K Mo04 O008 Mo03 -76.0(2) . . . . ?
N00L C00S C00T N00N 0.3(6) . . . . ?
N00N C00R C00X C00V -177.0(4) . . . . ?
N00O C00V C00X C00R -179.4(5) . . . . ?
N00O C00V C00Y C00W -179.5(5) . . . . ?
C00P N00L C00S C00T -0.1(6) . . . . ?
C00P N00N C00R C00Q 32.9(7) . . . . ?
C00P N00N C00R C00X -150.6(5) . . . . ?
C00P N00N C00T C00S -0.4(6) . . . . ?
C00Q C00R C00X C00V -0.5(7) . . . . ?
C00Q C00W C00Y C00V -1.6(8) . . . . ?
C00R N00N C00P N00L -176.6(4) . . . . ?
C00R N00N C00T C00S 176.5(5) . . . . ?
C00R C00Q C00W C00Y 1.4(8) . . . . ?
C00R C00Q C00W C011 -174.3(5) . . . . ?
C00S N00L C00P N00N -0.2(6) . . . . ?
C00T N00N C00P N00L 0.4(6) . . . . ?
C00T N00N C00R C00Q -143.5(5) . . . . ?
C00T N00N C00R C00X 33.0(7) . . . . ?
C00U N00I C00Z C010 -0.4(7) . . . . ?
C00U N00O C00V C00X -144.6(5) . . . . ?
C00U N00O C00V C00Y 35.6(8) . . . . ?
C00U N00O C010 C00Z -1.7(7) . . . . ?
C00V N00O C00U N00I 177.3(5) . . . . ?
C00V N00O C010 C00Z -177.5(5) . . . . ?
C00W C00Q C00R N00N 175.9(4) . . . . ?
C00W C00Q C00R C00X -0.4(8) . . . . ?
C00X C00V C00Y C00W 0.7(8) . . . . ?
C00Y C00V C00X C00R 0.3(8) . . . . ?
C00Z N00I C00U N00O -0.8(6) . . . . ?
C010 N00O C00U N00I 1.5(6) . . . . ?
C010 N00O C00V C00X 30.3(8) . . . . ?
C010 N00O C00V C00Y -149.4(6) . . . . ?
C011 C00W C00Y C00V 174.0(5) . . . . ?
