#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:34:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179536 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/05/4500557.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_4500557
loop_
_publ_author_name
'Singh, Monika'
'Ramanan, Arunachalam'
_publ_section_title
;
 Crystal Engineering of Polyoxomolybdates Based Metal--Organic Solids: The
 Case of Chromium Molybdate Cluster Based Metal Complexes and Coordination
 Polymers
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3381
_journal_paper_doi               10.1021/cg101695w
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety
'Cr Mo6 O24, C12 H8 Cu N2 O8, 2(C6 H6 N O2), 10(O)'
_chemical_formula_sum            'C24 H20 Cr Cu Mo6 N4 O46'
_chemical_formula_weight         1791.63
_chemical_name_common            anderson
_chemical_name_systematic
;  
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXTL-NT2000 ver.6.12'
_cell_angle_alpha                102.202(6)
_cell_angle_beta                 111.925(5)
_cell_angle_gamma                107.706(6)
_cell_formula_units_Z            1
_cell_length_a                   10.559(4)
_cell_length_b                   11.819(4)
_cell_length_c                   13.105(5)
_cell_measurement_reflns_used    3890
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      2.30
_cell_volume                     1344.1(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12609
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    2.055
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             865.0
_exptl_crystal_size_max          0.518
_exptl_crystal_size_mid          0.316
_exptl_crystal_size_min          0.174
_refine_diff_density_max         1.067
_refine_diff_density_min         -1.868
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0920
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0433P)²+22.7134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                4323
_reflns_number_total             4733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101695w_si_002.cif
_cod_data_source_block           12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4500557
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.43740(11) 1.00565(9) 0.23252(9) 0.0296(3) Uani 1 1 d .
Mo2 Mo 0.55733(11) 0.79748(9) 0.32220(10) 0.0320(3) Uani 1 1 d .
Mo3 Mo 0.62415(11) 0.79432(9) 0.58885(10) 0.0322(3) Uani 1 1 d .
Cr1 Cr 0.5000 1.0000 0.5000 0.0248(6) Uani 1 2 d S
Cu1 Cu 1.0000 0.5000 0.0000 0.0479(6) Uani 1 2 d S
O1 O 0.2739(11) 0.9774(10) 0.1177(8) 0.057(3) Uani 1 1 d .
O2 O 0.5665(11) 1.0424(9) 0.1834(8) 0.048(2) Uani 1 1 d .
O3 O 0.3970(9) 0.8293(7) 0.2172(7) 0.0326(18) Uani 1 1 d .
O4 O 0.6791(10) 0.8302(9) 0.2671(8) 0.049(2) Uani 1 1 d .
O5 O 0.4615(10) 0.6353(8) 0.2651(9) 0.049(2) Uani 1 1 d .
O6 O 0.6988(8) 0.8262(7) 0.4805(8) 0.0340(19) Uani 1 1 d .
O7 O 0.5256(11) 0.6320(8) 0.5263(9) 0.052(3) Uani 1 1 d .
O8 O 0.7864(11) 0.8223(10) 0.7045(10) 0.058(3) Uani 1 1 d .
O9 O 0.5065(8) 0.8216(7) 0.6710(7) 0.0277(17) Uani 1 1 d .
O10 O 0.4458(8) 0.8169(6) 0.4419(6) 0.0251(16) Uani 1 1 d .
O11 O 0.6051(8) 1.0071(6) 0.4028(6) 0.0225(16) Uani 1 1 d .
O12 O 0.3350(8) 0.9974(6) 0.3603(6) 0.0245(16) Uani 1 1 d .
O13 O -0.1576(9) 0.3188(8) 0.6360(8) 0.045(2) Uani 1 1 d .
H13 H -0.2304 0.2526 0.6168 0.068 Uiso 1 1 calc R
O14 O -0.1258(10) 0.1988(8) 0.5017(8) 0.047(2) Uani 1 1 d .
O15 O 0.8184(10) 0.6103(8) 0.1319(9) 0.051(2) Uani 1 1 d .
O16 O 0.8388(9) 0.4387(8) 0.0402(8) 0.040(2) Uani 1 1 d .
O17 O 1.1240(10) 0.6533(8) 0.1436(8) 0.049(2) Uani 1 1 d .
O18 O 1.0917(12) 0.3999(11) 0.0842(10) 0.067(3) Uani 1 1 d .
C1 C 0.1913(14) 0.6350(11) 0.6722(11) 0.037(3) Uani 1 1 d .
H1 H 0.2055 0.7184 0.7057 0.044 Uiso 1 1 calc R
C2 C 0.0676(13) 0.5331(11) 0.6584(10) 0.034(3) Uani 1 1 d .
H2 H -0.0004 0.5468 0.6829 0.041 Uiso 1 1 calc R
C3 C 0.0513(12) 0.4110(11) 0.6066(9) 0.027(2) Uani 1 1 d .
C4 C -0.0872(12) 0.2973(11) 0.5807(10) 0.031(3) Uani 1 1 d .
C5 C 0.1566(13) 0.3916(11) 0.5753(11) 0.033(3) Uani 1 1 d .
H5 H 0.1475 0.3097 0.5433 0.040 Uiso 1 1 calc R
C6 C 0.2758(13) 0.4977(12) 0.5931(11) 0.039(3) Uani 1 1 d .
H6 H 0.3487 0.4877 0.5733 0.047 Uiso 1 1 calc R
C7 C 0.4128(14) 0.3708(13) 0.0992(12) 0.043(3) Uani 1 1 d .
H7 H 0.3537 0.4024 0.1232 0.052 Uiso 1 1 calc R
C8 C 0.5487(13) 0.4540(12) 0.1160(11) 0.037(3) Uani 1 1 d .
H8 H 0.5843 0.5415 0.1540 0.044 Uiso 1 1 calc R
C9 C 0.6313(12) 0.4052(10) 0.0752(9) 0.027(2) Uani 1 1 d .
C10 C 0.7768(12) 0.4955(12) 0.0848(10) 0.031(3) Uani 1 1 d .
C11 C 0.5764(14) 0.2714(12) 0.0218(11) 0.040(3) Uani 1 1 d .
H11 H 0.6303 0.2353 -0.0052 0.049 Uiso 1 1 calc R
C12 C 0.4439(16) 0.1985(13) 0.0116(12) 0.050(4) Uani 1 1 d .
H12 H 0.4058 0.1103 -0.0237 0.060 Uiso 1 1 calc R
N1 N 0.2867(10) 0.6148(9) 0.6387(8) 0.033(2) Uani 1 1 d .
H1A H 0.3597 0.6794 0.6463 0.039 Uiso 1 1 calc R
N2 N 0.3657(11) 0.2467(11) 0.0494(10) 0.043(3) Uani 1 1 d .
O1W O 0.0261(11) 0.8706(10) 0.2449(10) 0.065(3) Uani 1 1 d .
O2W O 0.7656(13) 0.5581(10) 0.6928(10) 0.071(3) Uani 1 1 d .
O3W O 0.0706(14) 0.115(2) 0.9812(17) 0.187(12) Uani 1 1 d .
O4W O 0.969(4) 0.042(3) 0.369(6) 0.65(7) Uani 1 1 d .
O5W O 0.904(3) 0.164(5) 0.164(6) 0.63(7) Uani 1 1 d .
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'
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'
Cr Cr 0.3209 0.6236 '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'
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 O2 104.5(5) . .
O1 Mo1 O9 100.4(4) . 2_676
O2 Mo1 O9 96.7(4) . 2_676
O1 Mo1 O3 97.9(4) . .
O2 Mo1 O3 102.3(4) . .
O9 Mo1 O3 149.3(3) 2_676 .
O1 Mo1 O11 161.9(4) . .
O2 Mo1 O11 92.5(4) . .
O9 Mo1 O11 83.4(3) 2_676 .
O3 Mo1 O11 72.0(3) . .
O1 Mo1 O12 93.3(4) . .
O2 Mo1 O12 160.4(4) . .
O9 Mo1 O12 71.6(3) 2_676 .
O3 Mo1 O12 83.0(3) . .
O11 Mo1 O12 70.9(2) . .
O4 Mo2 O5 105.7(4) . .
O4 Mo2 O6 98.2(4) . .
O5 Mo2 O6 101.3(4) . .
O4 Mo2 O3 100.8(4) . .
O5 Mo2 O3 95.9(4) . .
O6 Mo2 O3 149.8(3) . .
O4 Mo2 O11 93.9(4) . .
O5 Mo2 O11 158.6(4) . .
O6 Mo2 O11 83.9(3) . .
O3 Mo2 O11 71.6(3) . .
O4 Mo2 O10 161.6(4) . .
O5 Mo2 O10 91.5(4) . .
O6 Mo2 O10 71.4(3) . .
O3 Mo2 O10 83.5(3) . .
O11 Mo2 O10 70.3(2) . .
O8 Mo3 O7 105.5(5) . .
O8 Mo3 O6 99.1(4) . .
O7 Mo3 O6 101.0(4) . .
O8 Mo3 O9 100.3(4) . .
O7 Mo3 O9 95.1(4) . .
O6 Mo3 O9 150.4(3) . .
O8 Mo3 O12 94.0(4) . 2_676
O7 Mo3 O12 158.4(4) . 2_676
O6 Mo3 O12 84.7(3) . 2_676
O9 Mo3 O12 71.9(3) . 2_676
O8 Mo3 O10 163.1(4) . .
O7 Mo3 O10 90.7(4) . .
O6 Mo3 O10 72.5(3) . .
O9 Mo3 O10 82.6(3) . .
O12 Mo3 O10 70.9(2) 2_676 .
O10 Cr1 O10 180.000(2) . 2_676
O10 Cr1 O11 84.5(3) . .
O10 Cr1 O11 95.5(3) 2_676 .
O10 Cr1 O11 95.5(3) . 2_676
O10 Cr1 O11 84.5(3) 2_676 2_676
O11 Cr1 O11 180.000(2) . 2_676
O10 Cr1 O12 96.3(3) . .
O10 Cr1 O12 83.7(3) 2_676 .
O11 Cr1 O12 84.1(3) . .
O11 Cr1 O12 95.9(3) 2_676 .
O10 Cr1 O12 83.7(3) . 2_676
O10 Cr1 O12 96.3(3) 2_676 2_676
O11 Cr1 O12 95.9(3) . 2_676
O11 Cr1 O12 84.1(3) 2_676 2_676
O12 Cr1 O12 180.000(2) . 2_676
O16 Cu1 O16 180.0 2_765 .
O16 Cu1 O17 94.5(3) 2_765 2_765
O16 Cu1 O17 85.5(3) . 2_765
O16 Cu1 O17 85.5(3) 2_765 .
O16 Cu1 O17 94.5(3) . .
O17 Cu1 O17 180.0(8) 2_765 .
O16 Cu1 O18 93.0(4) 2_765 .
O16 Cu1 O18 87.0(4) . .
O17 Cu1 O18 89.5(4) 2_765 .
O17 Cu1 O18 90.5(4) . .
O16 Cu1 O18 87.0(4) 2_765 2_765
O16 Cu1 O18 93.0(4) . 2_765
O17 Cu1 O18 90.5(4) 2_765 2_765
O17 Cu1 O18 89.5(4) . 2_765
O18 Cu1 O18 180.000(1) . 2_765
Mo2 O3 Mo1 117.6(4) . .
Mo3 O6 Mo2 118.7(4) . .
Mo1 O9 Mo3 118.0(3) 2_676 .
Cr1 O10 Mo3 103.2(3) . .
Cr1 O10 Mo2 102.8(3) . .
Mo3 O10 Mo2 92.8(3) . .
Cr1 O11 Mo1 103.5(3) . .
Cr1 O11 Mo2 102.5(3) . .
Mo1 O11 Mo2 93.7(2) . .
Cr1 O12 Mo3 102.1(3) . 2_676
Cr1 O12 Mo1 101.5(3) . .
Mo3 O12 Mo1 94.1(2) 2_676 .
C4 O13 H13 109.5 . .
C10 O16 Cu1 132.1(8) . .
N1 C1 C2 121.1(11) . .
N1 C1 H1 119.5 . .
C2 C1 H1 119.5 . .
C3 C2 C1 116.9(11) . .
C3 C2 H2 121.6 . .
C1 C2 H2 121.6 . .
C5 C3 C2 121.1(11) . .
C5 C3 C4 119.8(10) . .
C2 C3 C4 119.1(10) . .
O14 C4 O13 126.9(10) . .
O14 C4 C3 116.8(10) . .
O13 C4 C3 115.9(10) . .
C6 C5 C3 118.0(11) . .
C6 C5 H5 121.0 . .
C3 C5 H5 121.0 . .
N1 C6 C5 120.2(11) . .
N1 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
N2 C7 C8 120.4(12) . .
N2 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C7 C8 C9 118.7(12) . .
C7 C8 H8 120.7 . .
C9 C8 H8 120.7 . .
C8 C9 C11 119.1(11) . .
C8 C9 C10 119.8(10) . .
C11 C9 C10 121.1(10) . .
O15 C10 O16 128.5(11) . .
O15 C10 C9 118.0(10) . .
O16 C10 C9 113.5(10) . .
C12 C11 C9 117.5(12) . .
C12 C11 H11 121.3 . .
C9 C11 H11 121.3 . .
N2 C12 C11 122.6(13) . .
N2 C12 H12 118.7 . .
C11 C12 H12 118.7 . .
C1 N1 C6 122.7(10) . .
C1 N1 H1A 118.7 . .
C6 N1 H1A 118.6 . .
C12 N2 C7 121.7(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 1.689(9) .
Mo1 O2 1.696(9) .
Mo1 O9 1.932(7) 2_676
Mo1 O3 1.945(8) .
Mo1 O11 2.265(7) .
Mo1 O12 2.311(7) .
Mo2 O4 1.683(8) .
Mo2 O5 1.705(8) .
Mo2 O6 1.932(9) .
Mo2 O3 1.941(8) .
Mo2 O11 2.290(7) .
Mo2 O10 2.301(7) .
Mo3 O8 1.688(10) .
Mo3 O7 1.709(9) .
Mo3 O6 1.913(8) .
Mo3 O9 1.976(8) .
Mo3 O12 2.266(7) 2_676
Mo3 O10 2.267(7) .
Cr1 O10 1.954(7) .
Cr1 O10 1.954(7) 2_676
Cr1 O11 1.976(7) .
Cr1 O11 1.976(7) 2_676
Cr1 O12 1.988(7) .
Cr1 O12 1.988(7) 2_676
Cu1 O16 1.945(7) 2_765
Cu1 O16 1.945(7) .
Cu1 O17 1.953(8) 2_765
Cu1 O17 1.953(8) .
Cu1 O18 2.001(11) .
Cu1 O18 2.001(11) 2_765
O9 Mo1 1.932(7) 2_676
O12 Mo3 2.266(7) 2_676
O13 C4 1.258(14) .
O13 H13 0.8200 .
O14 C4 1.216(14) .
O15 C10 1.222(14) .
O16 C10 1.268(13) .
C1 N1 1.301(16) .
C1 C2 1.402(16) .
C1 H1 0.9300 .
C2 C3 1.386(16) .
C2 H2 0.9300 .
C3 C5 1.384(15) .
C3 C4 1.517(14) .
C5 C6 1.381(16) .
C5 H5 0.9300 .
C6 N1 1.338(16) .
C6 H6 0.9300 .
C7 N2 1.317(17) .
C7 C8 1.375(17) .
C7 H7 0.9300 .
C8 C9 1.379(16) .
C8 H8 0.9300 .
C9 C11 1.413(16) .
C9 C10 1.523(15) .
C11 C12 1.340(17) .
C11 H11 0.9300 .
C12 N2 1.313(18) .
C12 H12 0.9300 .
N1 H1A 0.8600 .
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
O4 Mo2 O3 Mo1 -70.6(5) . .
O5 Mo2 O3 Mo1 -177.8(5) . .
O6 Mo2 O3 Mo1 57.5(8) . .
O11 Mo2 O3 Mo1 20.0(4) . .
O10 Mo2 O3 Mo1 91.3(4) . .
O1 Mo1 O3 Mo2 175.3(5) . .
O2 Mo1 O3 Mo2 68.5(5) . .
O9 Mo1 O3 Mo2 -58.5(8) 2_676 .
O11 Mo1 O3 Mo2 -20.2(4) . .
O12 Mo1 O3 Mo2 -92.3(4) . .
O8 Mo3 O6 Mo2 175.8(5) . .
O7 Mo3 O6 Mo2 68.0(5) . .
O9 Mo3 O6 Mo2 -53.7(8) . .
O12 Mo3 O6 Mo2 -90.9(4) 2_676 .
O10 Mo3 O6 Mo2 -19.3(3) . .
O4 Mo2 O6 Mo3 -176.6(5) . .
O5 Mo2 O6 Mo3 -68.7(5) . .
O3 Mo2 O6 Mo3 54.8(8) . .
O11 Mo2 O6 Mo3 90.3(4) . .
O10 Mo2 O6 Mo3 19.1(3) . .
O8 Mo3 O9 Mo1 72.1(5) . 2_676
O7 Mo3 O9 Mo1 178.8(5) . 2_676
O6 Mo3 O9 Mo1 -58.2(8) . 2_676
O12 Mo3 O9 Mo1 -18.8(4) 2_676 2_676
O10 Mo3 O9 Mo1 -91.1(4) . 2_676
O11 Cr1 O10 Mo3 95.9(3) . .
O11 Cr1 O10 Mo3 -84.1(3) 2_676 .
O12 Cr1 O10 Mo3 179.4(3) . .
O12 Cr1 O10 Mo3 -0.6(3) 2_676 .
O11 Cr1 O10 Mo2 -0.1(3) . .
O11 Cr1 O10 Mo2 179.9(3) 2_676 .
O12 Cr1 O10 Mo2 83.4(3) . .
O12 Cr1 O10 Mo2 -96.6(3) 2_676 .
O8 Mo3 O10 Cr1 -27.5(15) . .
O7 Mo3 O10 Cr1 169.0(4) . .
O6 Mo3 O10 Cr1 -89.8(4) . .
O9 Mo3 O10 Cr1 73.9(3) . .
O12 Mo3 O10 Cr1 0.6(3) 2_676 .
O8 Mo3 O10 Mo2 76.4(14) . .
O7 Mo3 O10 Mo2 -87.2(4) . .
O6 Mo3 O10 Mo2 14.1(3) . .
O9 Mo3 O10 Mo2 177.7(3) . .
O12 Mo3 O10 Mo2 104.4(3) 2_676 .
O4 Mo2 O10 Cr1 32.2(13) . .
O5 Mo2 O10 Cr1 -168.4(4) . .
O6 Mo2 O10 Cr1 90.2(3) . .
O3 Mo2 O10 Cr1 -72.6(3) . .
O11 Mo2 O10 Cr1 0.1(3) . .
O4 Mo2 O10 Mo3 -72.0(12) . .
O5 Mo2 O10 Mo3 87.4(4) . .
O6 Mo2 O10 Mo3 -14.0(3) . .
O3 Mo2 O10 Mo3 -176.8(3) . .
O11 Mo2 O10 Mo3 -104.1(3) . .
O10 Cr1 O11 Mo1 97.0(3) . .
O10 Cr1 O11 Mo1 -83.0(3) 2_676 .
O12 Cr1 O11 Mo1 0.1(3) . .
O12 Cr1 O11 Mo1 -179.9(3) 2_676 .
O10 Cr1 O11 Mo2 0.1(3) . .
O10 Cr1 O11 Mo2 -179.9(3) 2_676 .
O12 Cr1 O11 Mo2 -96.8(3) . .
O12 Cr1 O11 Mo2 83.2(3) 2_676 .
O1 Mo1 O11 Cr1 -30.6(14) . .
O2 Mo1 O11 Cr1 169.2(4) . .
O9 Mo1 O11 Cr1 72.7(3) 2_676 .
O3 Mo1 O11 Cr1 -88.7(3) . .
O12 Mo1 O11 Cr1 -0.1(2) . .
O1 Mo1 O11 Mo2 73.2(13) . .
O2 Mo1 O11 Mo2 -87.1(4) . .
O9 Mo1 O11 Mo2 176.4(3) 2_676 .
O3 Mo1 O11 Mo2 15.0(3) . .
O12 Mo1 O11 Mo2 103.7(3) . .
O4 Mo2 O11 Cr1 -170.4(4) . .
O5 Mo2 O11 Cr1 33.1(12) . .
O6 Mo2 O11 Cr1 -72.5(3) . .
O3 Mo2 O11 Cr1 89.6(4) . .
O10 Mo2 O11 Cr1 -0.1(3) . .
O4 Mo2 O11 Mo1 85.0(4) . .
O5 Mo2 O11 Mo1 -71.6(11) . .
O6 Mo2 O11 Mo1 -177.2(3) . .
O3 Mo2 O11 Mo1 -15.1(3) . .
O10 Mo2 O11 Mo1 -104.7(3) . .
O10 Cr1 O12 Mo3 179.4(3) . 2_676
O10 Cr1 O12 Mo3 -0.6(3) 2_676 2_676
O11 Cr1 O12 Mo3 -96.9(3) . 2_676
O11 Cr1 O12 Mo3 83.1(3) 2_676 2_676
O10 Cr1 O12 Mo1 -83.9(3) . .
O10 Cr1 O12 Mo1 96.1(3) 2_676 .
O11 Cr1 O12 Mo1 -0.1(3) . .
O11 Cr1 O12 Mo1 179.9(3) 2_676 .
O1 Mo1 O12 Cr1 171.0(4) . .
O2 Mo1 O12 Cr1 -33.6(12) . .
O9 Mo1 O12 Cr1 -89.1(3) 2_676 .
O3 Mo1 O12 Cr1 73.5(3) . .
O11 Mo1 O12 Cr1 0.1(2) . .
O1 Mo1 O12 Mo3 -85.7(4) . 2_676
O2 Mo1 O12 Mo3 69.7(11) . 2_676
O9 Mo1 O12 Mo3 14.2(3) 2_676 2_676
O3 Mo1 O12 Mo3 176.7(3) . 2_676
O11 Mo1 O12 Mo3 103.4(3) . 2_676
O17 Cu1 O16 C10 -138.2(11) 2_765 .
O17 Cu1 O16 C10 41.8(11) . .
O18 Cu1 O16 C10 132.1(11) . .
O18 Cu1 O16 C10 -47.9(11) 2_765 .
N1 C1 C2 C3 -0.8(17) . .
C1 C2 C3 C5 3.0(16) . .
C1 C2 C3 C4 -175.2(10) . .
C5 C3 C4 O14 -23.3(16) . .
C2 C3 C4 O14 154.9(11) . .
C5 C3 C4 O13 163.2(11) . .
C2 C3 C4 O13 -18.6(16) . .
C2 C3 C5 C6 -2.5(17) . .
C4 C3 C5 C6 175.7(11) . .
C3 C5 C6 N1 -0.3(18) . .
N2 C7 C8 C9 3(2) . .
C7 C8 C9 C11 -2.4(18) . .
C7 C8 C9 C10 175.7(11) . .
Cu1 O16 C10 O15 -13(2) . .
Cu1 O16 C10 C9 166.9(7) . .
C8 C9 C10 O15 1.9(17) . .
C11 C9 C10 O15 180.0(11) . .
C8 C9 C10 O16 -177.6(11) . .
C11 C9 C10 O16 0.5(16) . .
C8 C9 C11 C12 1.3(18) . .
C10 C9 C11 C12 -176.8(12) . .
C9 C11 C12 N2 0(2) . .
C2 C1 N1 C6 -2.0(18) . .
C5 C6 N1 C1 2.6(19) . .
C11 C12 N2 C7 1(2) . .
C8 C7 N2 C12 -2(2) . .
