#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:24:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179139 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/00/4310052.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_4310052
loop_
_publ_author_name
'Vaddypally Shivaiah'
'Samar K. Das'
_publ_section_title
;
Polyoxometalate-Supported Transition Metal Complexes and Their Charge
Complementarity: Synthesis and Characterization of
[M(OH)6Mo6O18{Cu(Phen)(H2O)2}2][M(OH)6Mo6O18{Cu(Phen)(H2O) Cl}2].5H2O (M =
Al3+, Cr3+)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8846
_journal_page_last               8854
_journal_paper_doi               10.1021/ic050830j
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C48 H66 Cl2 Cr2 Cu4 Mo12 N8 O59'
_chemical_formula_weight         3279.43
_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           SHELXL-97
_cell_angle_alpha                64.9850(10)
_cell_angle_beta                 83.0430(10)
_cell_angle_gamma                71.1570(10)
_cell_formula_units_Z            1
_cell_length_a                   10.8867(5)
_cell_length_b                   15.2504(7)
_cell_length_c                   15.7022(7)
_cell_measurement_reflns_used    7530
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.42
_cell_volume                     2235.47(18)
_computing_cell_refinement       'Bruker Smart (2003)'
_computing_data_collection       'Bruker Smart (2003)'
_computing_data_reduction        'Bruker SAINT-Plus (2003)'
_computing_molecular_graphics    'Diamond 2.1'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25837
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    2.948
_exptl_absorpt_correction_T_max  0.7186
_exptl_absorpt_correction_T_min  0.5901
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick 1997)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         10342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0370P)²+3.9704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                9478
_reflns_number_total             10342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050830jsi20050523_072540.cif
_cod_data_source_block           s70a
_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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+3.9704P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+3.9704P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4310052
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 1.11915(3) 0.76956(2) 0.178017(19) 0.02685(7) Uani 1 d . . .
Mo2 Mo 0.80832(3) 0.85618(2) 0.108717(19) 0.02537(7) Uani 1 d . . .
Mo3 Mo 0.69010(3) 1.07984(2) -0.071584(19) 0.02560(7) Uani 1 d . . .
Mo4 Mo 0.57328(3) 0.77185(2) 0.680777(19) 0.02623(7) Uani 1 d . . .
Mo5 Mo 0.27767(3) 0.87758(2) 0.583268(18) 0.02269(6) Uani 1 d . . .
Mo6 Mo 0.21051(3) 1.09625(2) 0.393652(18) 0.02389(6) Uani 1 d . . .
Cr1 Cr 1.0000 1.0000 0.0000 0.02065(13) Uani 1 d S . .
Cr2 Cr 0.5000 1.0000 0.5000 0.02025(13) Uani 1 d S . .
Cu1 Cu 0.78770(4) 0.72288(3) -0.03819(3) 0.03001(10) Uani 1 d . . .
Cu2 Cu 0.18901(4) 0.73603(3) 0.45483(3) 0.03369(10) Uani 1 d . . .
Cl1 Cl 0.93932(9) 0.79221(7) -0.12677(6) 0.03829(19) Uani 1 d . . .
O1 O 0.5672(3) 1.1811(2) -0.0720(2) 0.0434(6) Uani 1 d . . .
O2 O 0.6275(3) 1.0203(2) -0.12007(19) 0.0399(6) Uani 1 d . . .
O3 O 0.6952(2) 0.99418(18) 0.06178(16) 0.0311(5) Uani 1 d . . .
O4 O 0.7620(3) 0.8218(2) 0.22354(17) 0.0393(6) Uani 1 d . . .
O5 O 0.9800(2) 0.76031(17) 0.12299(17) 0.0315(5) Uani 1 d . . .
O6 O 1.0817(3) 0.7303(2) 0.29458(18) 0.0473(7) Uani 1 d . . .
O7 O 1.2400(3) 0.6693(2) 0.1709(2) 0.0444(6) Uani 1 d . . .
O8 O 1.2178(2) 0.85561(18) 0.18218(16) 0.0318(5) Uani 1 d . . .
O9 O 0.8830(2) 0.94413(17) -0.03355(15) 0.0261(5) Uani 1 d . . .
O10 O 0.9537(2) 0.92562(17) 0.13051(15) 0.0270(5) Uani 1 d . . .
O11 O 1.1533(2) 0.87742(16) 0.02672(15) 0.0267(5) Uani 1 d . . .
O12 O 0.6485(2) 0.83736(17) -0.12403(16) 0.0327(5) Uani 1 d . . .
O13 O 0.7378(2) 0.79996(19) 0.06289(17) 0.0345(5) Uani 1 d . . .
O14 O 0.6893(3) 0.66409(19) 0.6853(2) 0.0450(7) Uani 1 d . . .
O15 O 0.5028(3) 0.7414(2) 0.78854(17) 0.0458(7) Uani 1 d . . .
O16 O 0.4427(2) 0.77358(16) 0.60832(15) 0.0255(4) Uani 1 d . . .
O17 O 0.2158(2) 0.85192(18) 0.69327(16) 0.0319(5) Uani 1 d . . .
O18 O 0.1835(2) 1.01899(16) 0.52519(15) 0.0271(5) Uani 1 d . . .
O19 O 0.1558(3) 1.03752(19) 0.34095(17) 0.0361(6) Uani 1 d . . .
O20 O 0.0882(2) 1.20229(18) 0.38688(18) 0.0365(6) Uani 1 d . . .
O21 O 0.6762(2) 0.84602(17) 0.70278(15) 0.0274(5) Uani 1 d . . .
O22 O 0.6415(2) 0.86965(16) 0.53996(15) 0.0239(4) Uani 1 d . . .
O23 O 0.4234(2) 0.93510(16) 0.62155(14) 0.0237(4) Uani 1 d . . .
O24 O 0.3863(2) 0.95557(16) 0.44893(15) 0.0234(4) Uani 1 d . . .
O25 O 0.2025(2) 0.82763(18) 0.53279(17) 0.0317(5) Uani 1 d . . .
O26 O 0.2511(3) 0.83847(19) 0.34778(16) 0.0347(5) Uani 1 d . . .
O27 O 0.0047(2) 0.8230(2) 0.42648(18) 0.0365(6) Uani 1 d . . .
C1 C 0.5405(4) 0.6640(3) 0.0003(2) 0.0331(7) Uani 1 d . . .
H1 H 0.5000 0.7268 -0.0466 0.040 Uiso 1 calc R . .
C2 C 0.4665(4) 0.5984(3) 0.0502(3) 0.0379(8) Uani 1 d . . .
H2 H 0.3786 0.6179 0.0361 0.046 Uiso 1 calc R . .
C3 C 0.5240(4) 0.5060(3) 0.1195(3) 0.0401(9) Uani 1 d . . .
H3 H 0.4761 0.4617 0.1528 0.048 Uiso 1 calc R . .
C4 C 0.6574(4) 0.4786(3) 0.1401(3) 0.0334(7) Uani 1 d . . .
C5 C 0.7268(4) 0.3844(3) 0.2127(3) 0.0411(9) Uani 1 d . . .
H5 H 0.6830 0.3379 0.2488 0.049 Uiso 1 calc R . .
C6 C 0.8540(4) 0.3620(3) 0.2295(3) 0.0401(9) Uani 1 d . . .
H6 H 0.8969 0.3003 0.2768 0.048 Uiso 1 calc R . .
C7 C 0.9241(4) 0.4321(3) 0.1754(3) 0.0354(8) Uani 1 d . . .
C8 C 1.0564(4) 0.4154(3) 0.1889(3) 0.0443(9) Uani 1 d . . .
H8 H 1.1053 0.3546 0.2343 0.053 Uiso 1 calc R . .
C9 C 1.1127(4) 0.4890(3) 0.1351(3) 0.0453(9) Uani 1 d . . .
H9 H 1.2000 0.4786 0.1441 0.054 Uiso 1 calc R . .
C10 C 1.0389(4) 0.5802(3) 0.0661(3) 0.0399(8) Uani 1 d . . .
H10 H 1.0785 0.6297 0.0302 0.048 Uiso 1 calc R . .
C11 C 0.8580(3) 0.5248(2) 0.1051(2) 0.0294(7) Uani 1 d . . .
C12 C 0.7236(3) 0.5475(2) 0.0871(2) 0.0281(7) Uani 1 d . . .
C13 C 0.0257(4) 0.5966(3) 0.5583(3) 0.0494(10) Uani 1 d . . .
H13 H -0.0455 0.6467 0.5222 0.059 Uiso 1 calc R . .
C14 C 0.0085(5) 0.5069(4) 0.6266(4) 0.0600(13) Uani 1 d . . .
H14 H -0.0732 0.4978 0.6348 0.072 Uiso 1 calc R . .
C15 C 0.1099(5) 0.4325(3) 0.6813(3) 0.0514(11) Uani 1 d . . .
H15 H 0.0979 0.3726 0.7268 0.062 Uiso 1 calc R . .
C16 C 0.2337(4) 0.4467(3) 0.6688(3) 0.0397(8) Uani 1 d . . .
C17 C 0.3475(4) 0.3762(3) 0.7243(3) 0.0456(10) Uani 1 d . . .
H17 H 0.3422 0.3154 0.7724 0.055 Uiso 1 calc R . .
C18 C 0.4619(4) 0.3966(3) 0.7081(3) 0.0443(9) Uani 1 d . . .
H18 H 0.5337 0.3500 0.7459 0.053 Uiso 1 calc R . .
C19 C 0.4750(4) 0.4884(3) 0.6338(3) 0.0354(8) Uani 1 d . . .
C20 C 0.5915(4) 0.5136(3) 0.6117(3) 0.0420(9) Uani 1 d . . .
H20 H 0.6667 0.4702 0.6469 0.050 Uiso 1 calc R . .
C21 C 0.5932(4) 0.6028(3) 0.5379(3) 0.0411(9) Uani 1 d . . .
H21 H 0.6698 0.6202 0.5226 0.049 Uiso 1 calc R . .
C22 C 0.4796(4) 0.6679(3) 0.4856(3) 0.0370(8) Uani 1 d . . .
H22 H 0.4823 0.7281 0.4355 0.044 Uiso 1 calc R . .
C23 C 0.3657(4) 0.5581(3) 0.5782(2) 0.0316(7) Uani 1 d . . .
C24 C 0.2438(4) 0.5386(3) 0.5969(3) 0.0333(7) Uani 1 d . . .
N1 N 0.9145(3) 0.5979(2) 0.0505(2) 0.0321(6) Uani 1 d . . .
N2 N 0.6660(3) 0.6396(2) 0.01778(19) 0.0287(6) Uani 1 d . . .
N3 N 0.3680(3) 0.6464(2) 0.5050(2) 0.0314(6) Uani 1 d . . .
N4 N 0.1407(3) 0.6132(2) 0.5430(2) 0.0365(7) Uani 1 d . . .
O28 O 0.4975(3) 0.8959(3) 0.3087(2) 0.0528(8) Uani 1 d . . .
O29 O 0.7569(4) 0.7850(3) 0.4169(2) 0.0642(9) Uani 1 d . . .
O30 O 0.6282(4) 0.0497(3) 0.2077(2) 0.0748(11) Uani 1 d . . .
O31 O 0.0395(3) 0.0033(2) 0.7359(2) 0.0454(7) Uani 1 d . . .
O32 O 0.2290(3) 0.7829(3) 0.9061(2) 0.0578(8) Uani 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O7 Mo1 O6 104.70(14) . . ?
O7 Mo1 O5 99.66(12) . . ?
O6 Mo1 O5 103.34(13) . . ?
O7 Mo1 O8 101.79(12) . . ?
O6 Mo1 O8 94.27(12) . . ?
O5 Mo1 O8 147.69(10) . . ?
O7 Mo1 O11 92.46(11) . . ?
O6 Mo1 O11 159.04(11) . . ?
O5 Mo1 O11 85.15(9) . . ?
O8 Mo1 O11 70.11(9) . . ?
O7 Mo1 O10 159.79(11) . . ?
O6 Mo1 O10 95.02(12) . . ?
O5 Mo1 O10 71.00(9) . . ?
O8 Mo1 O10 80.76(9) . . ?
O11 Mo1 O10 69.33(8) . . ?
O13 Mo2 O4 106.03(12) . . ?
O13 Mo2 O3 102.36(11) . . ?
O4 Mo2 O3 96.98(12) . . ?
O13 Mo2 O5 95.51(11) . . ?
O4 Mo2 O5 100.79(12) . . ?
O3 Mo2 O5 150.18(10) . . ?
O13 Mo2 O9 92.73(10) . . ?
O4 Mo2 O9 160.16(10) . . ?
O3 Mo2 O9 72.21(9) . . ?
O5 Mo2 O9 83.38(9) . . ?
O13 Mo2 O10 160.01(10) . . ?
O4 Mo2 O10 91.77(10) . . ?
O3 Mo2 O10 83.99(9) . . ?
O5 Mo2 O10 71.78(9) . . ?
O9 Mo2 O10 70.94(8) . . ?
O1 Mo3 O2 106.05(13) . . ?
O1 Mo3 O8 100.42(12) . 2_775 ?
O2 Mo3 O8 96.27(12) . 2_775 ?
O1 Mo3 O3 98.49(12) . . ?
O2 Mo3 O3 102.70(11) . . ?
O8 Mo3 O3 148.26(10) 2_775 . ?
O1 Mo3 O11 95.47(11) . 2_775 ?
O2 Mo3 O11 156.94(11) . 2_775 ?
O8 Mo3 O11 71.28(9) 2_775 2_775 ?
O3 Mo3 O11 81.76(9) . 2_775 ?
O1 Mo3 O9 162.75(11) . . ?
O2 Mo3 O9 89.62(11) . . ?
O8 Mo3 O9 84.60(9) 2_775 . ?
O3 Mo3 O9 70.46(9) . . ?
O11 Mo3 O9 70.34(8) 2_775 . ?
O14 Mo4 O15 106.14(15) . . ?
O14 Mo4 O16 99.73(11) . . ?
O15 Mo4 O16 100.30(11) . . ?
O14 Mo4 O21 101.98(11) . . ?
O15 Mo4 O21 95.26(11) . . ?
O16 Mo4 O21 148.52(9) . . ?
O14 Mo4 O22 93.05(12) . . ?
O15 Mo4 O22 158.62(11) . . ?
O16 Mo4 O22 85.29(9) . . ?
O21 Mo4 O22 71.10(8) . . ?
O14 Mo4 O23 161.11(11) . . ?
O15 Mo4 O23 91.92(12) . . ?
O16 Mo4 O23 70.99(8) . . ?
O21 Mo4 O23 81.36(9) . . ?
O22 Mo4 O23 70.23(7) . . ?
O17 Mo5 O25 105.50(12) . . ?
O17 Mo5 O18 98.49(10) . . ?
O25 Mo5 O18 101.19(11) . . ?
O17 Mo5 O16 101.81(11) . . ?
O25 Mo5 O16 97.01(10) . . ?
O18 Mo5 O16 147.91(9) . . ?
O17 Mo5 O23 89.13(10) . . ?
O25 Mo5 O23 163.58(10) . . ?
O18 Mo5 O23 83.56(9) . . ?
O16 Mo5 O23 72.24(8) . . ?
O17 Mo5 O24 157.52(10) . . ?
O25 Mo5 O24 96.17(10) . . ?
O18 Mo5 O24 71.00(8) . . ?
O16 Mo5 O24 81.00(8) . . ?
O23 Mo5 O24 70.31(7) . . ?
O20 Mo6 O19 107.51(13) . . ?
O20 Mo6 O21 101.24(11) . 2_676 ?
O19 Mo6 O21 99.50(11) . 2_676 ?
O20 Mo6 O18 94.23(11) . . ?
O19 Mo6 O18 101.40(11) . . ?
O21 Mo6 O18 148.82(10) 2_676 . ?
O20 Mo6 O24 160.76(10) . . ?
O19 Mo6 O24 88.68(10) . . ?
O21 Mo6 O24 85.80(9) 2_676 . ?
O18 Mo6 O24 71.88(8) . . ?
O20 Mo6 O22 94.34(10) . 2_676 ?
O19 Mo6 O22 157.68(10) . 2_676 ?
O21 Mo6 O22 71.07(8) 2_676 2_676 ?
O18 Mo6 O22 80.97(9) . 2_676 ?
O24 Mo6 O22 70.82(7) . 2_676 ?
O9 Cr1 O9 180.0 2_775 . ?
O9 Cr1 O10 95.39(9) 2_775 . ?
O9 Cr1 O10 84.61(9) . . ?
O9 Cr1 O10 84.61(9) 2_775 2_775 ?
O9 Cr1 O10 95.39(9) . 2_775 ?
O10 Cr1 O10 180.000(1) . 2_775 ?
O9 Cr1 O11 95.16(9) 2_775 2_775 ?
O9 Cr1 O11 84.84(9) . 2_775 ?
O10 Cr1 O11 95.84(9) . 2_775 ?
O10 Cr1 O11 84.16(9) 2_775 2_775 ?
O9 Cr1 O11 84.84(9) 2_775 . ?
O9 Cr1 O11 95.16(9) . . ?
O10 Cr1 O11 84.16(9) . . ?
O10 Cr1 O11 95.84(9) 2_775 . ?
O11 Cr1 O11 180.000(2) 2_775 . ?
O23 Cr2 O23 180.000(1) . 2_676 ?
O23 Cr2 O24 94.94(9) . 2_676 ?
O23 Cr2 O24 85.06(9) 2_676 2_676 ?
O23 Cr2 O24 85.06(9) . . ?
O23 Cr2 O24 94.94(9) 2_676 . ?
O24 Cr2 O24 180.0 2_676 . ?
O23 Cr2 O22 95.16(9) . 2_676 ?
O23 Cr2 O22 84.84(9) 2_676 2_676 ?
O24 Cr2 O22 95.22(9) 2_676 2_676 ?
O24 Cr2 O22 84.78(9) . 2_676 ?
O23 Cr2 O22 84.84(9) . . ?
O23 Cr2 O22 95.16(9) 2_676 . ?
O24 Cr2 O22 84.78(9) 2_676 . ?
O24 Cr2 O22 95.22(9) . . ?
O22 Cr2 O22 180.000(1) 2_676 . ?
O12 Cu1 N1 173.43(11) . . ?
O12 Cu1 N2 91.32(11) . . ?
N1 Cu1 N2 82.36(12) . . ?
O12 Cu1 Cl1 90.15(8) . . ?
N1 Cu1 Cl1 95.44(9) . . ?
N2 Cu1 Cl1 163.92(9) . . ?
O12 Cu1 O13 88.05(10) . . ?
N1 Cu1 O13 94.23(11) . . ?
N2 Cu1 O13 94.88(10) . . ?
Cl1 Cu1 O13 101.17(7) . . ?
O26 Cu2 N4 165.70(12) . . ?
O26 Cu2 O27 91.78(11) . . ?
N4 Cu2 O27 93.41(12) . . ?
O26 Cu2 N3 94.31(11) . . ?
N4 Cu2 N3 82.37(12) . . ?
O27 Cu2 N3 170.60(11) . . ?
O26 Cu2 O25 83.71(9) . . ?
N4 Cu2 O25 109.91(11) . . ?
O27 Cu2 O25 86.30(10) . . ?
N3 Cu2 O25 87.26(10) . . ?
Mo2 O3 Mo3 119.62(12) . . ?
Mo2 O4 O29 160.95(16) . . ?
Mo1 O5 Mo2 121.17(12) . . ?
Mo3 O8 Mo1 119.26(12) 2_775 . ?
Cr1 O9 Mo2 102.62(9) . . ?
Cr1 O9 Mo3 101.66(9) . . ?
Mo2 O9 Mo3 92.72(8) . . ?
Cr1 O10 Mo2 101.78(9) . . ?
Cr1 O10 Mo1 102.83(9) . . ?
Mo2 O10 Mo1 92.04(8) . . ?
Cr1 O11 Mo3 103.14(9) . 2_775 ?
Cr1 O11 Mo1 103.57(9) . . ?
Mo3 O11 Mo1 94.26(8) 2_775 . ?
Mo2 O13 Cu1 138.50(14) . . ?
Mo4 O16 Mo5 120.14(11) . . ?
Mo5 O18 Mo6 119.41(11) . . ?
Mo6 O21 Mo4 119.52(11) 2_676 . ?
Cr2 O22 Mo4 103.40(9) . . ?
Cr2 O22 Mo6 101.39(9) . 2_676 ?
Mo4 O22 Mo6 94.36(8) . 2_676 ?
Cr2 O22 O29 121.92(12) . . ?
Mo4 O22 O29 119.40(11) . . ?
Mo6 O22 O29 111.66(12) 2_676 . ?
Cr2 O23 Mo5 103.17(9) . . ?
Cr2 O23 Mo4 101.41(9) . . ?
Mo5 O23 Mo4 91.71(7) . . ?
Cr2 O24 Mo6 103.00(9) . . ?
Cr2 O24 Mo5 101.42(9) . . ?
Mo6 O24 Mo5 92.36(8) . . ?
Cr2 O24 O28 113.36(11) . . ?
Mo6 O24 O28 111.04(10) . . ?
Mo5 O24 O28 131.05(11) . . ?
Mo5 O25 Cu2 156.63(14) . . ?
Cu2 O26 O28 134.16(13) . . ?
N2 C1 C2 122.4(3) . . ?
N2 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C12 C4 C3 117.6(3) . . ?
C12 C4 C5 118.8(3) . . ?
C3 C4 C5 123.6(3) . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C11 C7 C8 116.6(3) . . ?
C11 C7 C6 118.8(3) . . ?
C8 C7 C6 124.5(3) . . ?
C9 C8 C7 119.6(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N1 C10 C9 122.0(4) . . ?
N1 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
N1 C11 C7 123.8(3) . . ?
N1 C11 C12 116.1(3) . . ?
C7 C11 C12 120.1(3) . . ?
N2 C12 C4 123.3(3) . . ?
N2 C12 C11 116.5(3) . . ?
C4 C12 C11 120.2(3) . . ?
N4 C13 C14 122.2(4) . . ?
N4 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.5(4) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C24 C16 C15 116.5(4) . . ?
C24 C16 C17 118.4(4) . . ?
C15 C16 C17 125.1(4) . . ?
C18 C17 C16 121.2(4) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 121.3(4) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C23 C19 C20 116.9(3) . . ?
C23 C19 C18 118.7(4) . . ?
C20 C19 C18 124.4(4) . . ?
C21 C20 C19 119.3(4) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
N3 C22 C21 122.1(4) . . ?
N3 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
N3 C23 C19 123.5(3) . . ?
N3 C23 C24 116.3(3) . . ?
C19 C23 C24 120.3(3) . . ?
N4 C24 C16 123.3(3) . . ?
N4 C24 C23 116.5(3) . . ?
C16 C24 C23 120.1(3) . . ?
C10 N1 C11 117.9(3) . . ?
C10 N1 Cu1 129.5(3) . . ?
C11 N1 Cu1 112.5(2) . . ?
C1 N2 C12 118.1(3) . . ?
C1 N2 Cu1 129.4(2) . . ?
C12 N2 Cu1 112.4(2) . . ?
C22 N3 C23 118.2(3) . . ?
C22 N3 Cu2 129.1(3) . . ?
C23 N3 Cu2 111.9(2) . . ?
C13 N4 C24 117.8(3) . . ?
C13 N4 Cu2 130.0(3) . . ?
C24 N4 Cu2 112.1(2) . . ?
O24 O28 O30 100.06(13) . 1_565 ?
O24 O28 O2 123.37(13) . 2_675 ?
O30 O28 O2 81.58(12) 1_565 2_675 ?
O24 O28 O26 76.11(10) . . ?
O30 O28 O26 148.51(15) 1_565 . ?
O2 O28 O26 75.26(10) 2_675 . ?
O24 O28 O29 90.96(11) . . ?
O30 O28 O29 81.69(14) 1_565 . ?
O2 O28 O29 143.92(13) 2_675 . ?
O26 O28 O29 129.13(14) . . ?
O22 O29 O4 142.34(16) . . ?
O22 O29 O27 92.12(12) . 1_655 ?
O4 O29 O27 98.04(13) . 1_655 ?
O22 O29 O28 85.64(12) . . ?
O4 O29 O28 63.20(10) . . ?
O27 O29 O28 139.04(15) 1_655 . ?
O3 O30 O23 168.49(17) 1_545 2_666 ?
O3 O30 O15 130.94(15) 1_545 2_666 ?
O23 O30 O15 60.54(9) 2_666 2_666 ?
O3 O30 O12 89.27(13) 1_545 2_665 ?
O23 O30 O12 96.98(13) 2_666 2_665 ?
O15 O30 O12 62.90(10) 2_666 2_665 ?
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
Mo1 O7 1.700(3) . ?
Mo1 O6 1.710(3) . ?
Mo1 O5 1.903(2) . ?
Mo1 O8 1.970(2) . ?
Mo1 O11 2.316(2) . ?
Mo1 O10 2.349(2) . ?
Mo2 O13 1.710(2) . ?
Mo2 O4 1.712(2) . ?
Mo2 O3 1.930(2) . ?
Mo2 O5 1.934(2) . ?
Mo2 O9 2.276(2) . ?
Mo2 O10 2.294(2) . ?
Mo3 O1 1.683(3) . ?
Mo3 O2 1.726(2) . ?
Mo3 O8 1.939(2) 2_775 ?
Mo3 O3 1.940(2) . ?
Mo3 O11 2.285(2) 2_775 ?
Mo3 O9 2.345(2) . ?
Mo4 O14 1.698(3) . ?
Mo4 O15 1.708(3) . ?
Mo4 O16 1.913(2) . ?
Mo4 O21 1.975(2) . ?
Mo4 O22 2.279(2) . ?
Mo4 O23 2.347(2) . ?
Mo5 O17 1.705(2) . ?
Mo5 O25 1.717(2) . ?
Mo5 O18 1.915(2) . ?
Mo5 O16 1.924(2) . ?
Mo5 O23 2.286(2) . ?
Mo5 O24 2.333(2) . ?
Mo6 O20 1.702(2) . ?
Mo6 O19 1.713(2) . ?
Mo6 O21 1.926(2) 2_676 ?
Mo6 O18 1.939(2) . ?
Mo6 O24 2.279(2) . ?
Mo6 O22 2.315(2) 2_676 ?
Cr1 O9 1.967(2) 2_775 ?
Cr1 O9 1.967(2) . ?
Cr1 O10 1.973(2) . ?
Cr1 O10 1.973(2) 2_775 ?
Cr1 O11 1.987(2) 2_775 ?
Cr1 O11 1.987(2) . ?
Cr2 O23 1.966(2) . ?
Cr2 O23 1.966(2) 2_676 ?
Cr2 O24 1.969(2) 2_676 ?
Cr2 O24 1.969(2) . ?
Cr2 O22 1.980(2) 2_676 ?
Cr2 O22 1.980(2) . ?
Cu1 O12 1.989(2) . ?
Cu1 N1 1.999(3) . ?
Cu1 N2 2.001(3) . ?
Cu1 Cl1 2.2593(10) . ?
Cu1 O13 2.270(2) . ?
Cu2 O26 1.977(2) . ?
Cu2 N4 1.993(3) . ?
Cu2 O27 1.995(3) . ?
Cu2 N3 2.007(3) . ?
Cu2 O25 2.257(2) . ?
O4 O29 2.842(4) . ?
O8 Mo3 1.939(2) 2_775 ?
O11 Mo3 2.285(2) 2_775 ?
O21 Mo6 1.926(2) 2_676 ?
O22 Mo6 2.315(2) 2_676 ?
O22 O29 2.729(4) . ?
O24 O28 2.735(4) . ?
O26 O28 3.000(4) . ?
C1 N2 1.325(5) . ?
C1 C2 1.402(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.364(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.413(5) . ?
C3 H3 0.9300 . ?
C4 C12 1.386(5) . ?
C4 C5 1.433(5) . ?
C5 C6 1.346(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.431(5) . ?
C6 H6 0.9300 . ?
C7 C11 1.396(5) . ?
C7 C8 1.405(6) . ?
C8 C9 1.366(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.403(5) . ?
C9 H9 0.9300 . ?
C10 N1 1.325(5) . ?
C10 H10 0.9300 . ?
C11 N1 1.366(4) . ?
C11 C12 1.425(5) . ?
C12 N2 1.361(4) . ?
C13 N4 1.329(5) . ?
C13 C14 1.390(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.357(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.411(6) . ?
C15 H15 0.9300 . ?
C16 C24 1.408(5) . ?
C16 C17 1.435(6) . ?
C17 C18 1.349(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.431(5) . ?
C18 H18 0.9300 . ?
C19 C23 1.399(5) . ?
C19 C20 1.405(5) . ?
C20 C21 1.368(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.398(6) . ?
C21 H21 0.9300 . ?
C22 N3 1.326(5) . ?
C22 H22 0.9300 . ?
C23 N3 1.356(4) . ?
C23 C24 1.423(5) . ?
C24 N4 1.365(5) . ?
O28 O30 2.916(5) 1_565 ?
O28 O2 2.985(4) 2_675 ?
O28 O29 3.061(5) . ?
O29 O27 2.970(5) 1_655 ?
O30 O3 2.708(4) 1_545 ?
O30 O23 2.763(4) 2_666 ?
O30 O15 3.065(5) 2_666 ?
O30 O12 3.075(5) 2_665 ?
