#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:47:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179990 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/84/7028456.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_7028456
loop_
_publ_author_name
'Zhang, Jiangwei'
'Huang, Yichao'
'Zhang, Jin'
'She, Shan'
'Hao, Jian'
'Wei, Yongge'
_publ_section_title
;
 A direct anchoring of Anderson-type polyoxometalates in aqueous media
 with tripodal ligands especially containing the carboxyl group.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2722
_journal_page_last               2725
_journal_paper_doi               10.1039/c3dt53034e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C61 H129 Cr Mo6 N4 O27'
_chemical_formula_weight         1978.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.954(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.4877(18)
_cell_length_b                   14.4928(5)
_cell_length_c                   21.0381(11)
_cell_measurement_reflns_used    11106
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.41
_cell_measurement_theta_min      3.21
_cell_volume                     8056.0(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω 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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22331
_diffrn_reflns_theta_full        29.41
_diffrn_reflns_theta_max         29.41
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    1.11
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9396
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0178P)²+27.2227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                7670
_reflns_number_total             9396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53034e.txt
_cod_data_source_block           compound2
_cod_original_cell_volume        8056.0(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7028456
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.212665(11) 0.53198(2) 0.939584(16) 0.01580(7) Uani 1 1 d . . .
Mo2 Mo 0.317468(11) 0.56813(2) 1.111766(16) 0.01615(7) Uani 1 1 d . . .
Mo3 Mo 0.142563(10) 0.71075(2) 0.826902(15) 0.01665(7) Uani 1 1 d . . .
Cr Cr 0.2500 0.7500 1.0000 0.00855(14) Uani 1 2 d S . .
O1 O 0.27452(8) 0.71350(15) 1.10490(11) 0.0121(4) Uani 1 1 d . . .
O2 O 0.18808(8) 0.67829(16) 0.96246(12) 0.0140(5) Uani 1 1 d . A .
O7 O 0.13750(8) 0.82880(17) 0.86356(12) 0.0176(5) Uani 1 1 d . . .
O9 O 0.18839(8) 0.61004(16) 0.85234(12) 0.0162(5) Uani 1 1 d . . .
O3 O 0.21913(8) 0.86185(15) 1.00897(11) 0.0124(4) Uani 1 1 d . . .
O4 O 0.24816(8) 0.53035(16) 1.04904(12) 0.0172(5) Uani 1 1 d . . .
O8 O 0.12886(9) 0.73682(19) 0.73883(13) 0.0269(6) Uani 1 1 d . . .
O12 O 0.32904(10) 0.53910(18) 1.19825(13) 0.0265(6) Uani 1 1 d . . .
O5 O 0.15883(9) 0.47687(18) 0.91865(14) 0.0272(6) Uani 1 1 d . . .
O10 O 0.24616(9) 0.45358(17) 0.92372(13) 0.0226(5) Uani 1 1 d . . .
O11 O 0.34863(9) 0.48872(18) 1.09238(14) 0.0268(6) Uani 1 1 d . . .
O6 O 0.08948(9) 0.6604(2) 0.81299(14) 0.0297(6) Uani 1 1 d . . .
N13 N 0.0000 0.9648(3) 0.7500 0.0191(9) Uani 1 2 d S . .
N14 N 0.17581(11) 0.3215(2) 1.10195(16) 0.0206(6) Uani 1 1 d . . .
C3 C 0.15650(12) 0.7574(3) 1.10359(19) 0.0202(7) Uani 1 1 d . . .
H3A H 0.1707 0.8012 1.1443 0.030 Uiso 1 1 calc R . .
H3B H 0.1561 0.6974 1.1226 0.030 Uiso 1 1 calc R . .
H3C H 0.1226 0.7753 1.0654 0.030 Uiso 1 1 calc R . .
C1 C 0.18875(11) 0.7544(2) 1.06902(17) 0.0140(6) Uani 1 1 d . A .
O13 O 0.25610(13) 0.7105(3) 1.19430(19) 0.0259(8) Uani 0.707(4) 1 d P A 1
C2 C 0.18886(12) 0.8517(2) 1.04078(18) 0.0158(7) Uani 1 1 d . . .
H2A H 0.1543 0.8689 1.0027 0.019 Uiso 1 1 calc R . .
H2B H 0.2012 0.8944 1.0827 0.019 Uiso 1 1 calc R . .
C15 C 0.26669(13) 0.2618(3) 1.16256(19) 0.0233(8) Uani 1 1 d . . .
H15A H 0.2606 0.1963 1.1521 0.028 Uiso 1 1 calc R . .
H15B H 0.2689 0.2743 1.2096 0.028 Uiso 1 1 calc R . .
C4 C 0.16510(12) 0.6827(2) 1.00418(18) 0.0170(7) Uani 1 1 d . . .
H4A H 0.1672 0.6222 1.0255 0.020 Uiso 0.707(4) 1 calc PR A 1
H4B H 0.1295 0.6972 0.9697 0.020 Uiso 0.707(4) 1 calc PR A 1
C5 C 0.24239(11) 0.7235(2) 1.13016(17) 0.0135(6) Uani 1 1 d . . .
H5 H 0.2525 0.7124 1.1800 0.016 Uiso 0.293(4) 1 calc PR A 2
C14 C 0.22291(12) 0.3160(3) 1.09865(19) 0.0206(7) Uani 1 1 d . . .
H14A H 0.2136 0.2879 1.0509 0.025 Uiso 1 1 calc R . .
H14B H 0.2344 0.3782 1.0991 0.025 Uiso 1 1 calc R . .
C6 C 0.02850(12) 0.9048(3) 0.82061(19) 0.0224(8) Uani 1 1 d . . .
H6A H 0.0537 0.8692 0.8183 0.027 Uiso 1 1 calc R . .
H6B H 0.0463 0.9447 0.8646 0.027 Uiso 1 1 calc R . .
C18 C 0.18595(14) 0.3782(2) 1.16983(19) 0.0214(8) Uani 1 1 d . . .
H18A H 0.1556 0.3779 1.1710 0.026 Uiso 1 1 calc R . .
H18B H 0.2124 0.3478 1.2156 0.026 Uiso 1 1 calc R . .
C10 C 0.03879(12) 1.0243(3) 0.7476(2) 0.0237(8) Uani 1 1 d . . .
H10A H 0.0659 0.9847 0.7547 0.028 Uiso 1 1 calc R . .
H10B H 0.0533 1.0668 0.7900 0.028 Uiso 1 1 calc R . .
C20 C 0.20221(14) 0.5295(3) 1.2360(2) 0.0251(8) Uani 1 1 d . . .
H20A H 0.2222 0.4945 1.2825 0.030 Uiso 1 1 calc R . .
H20B H 0.2188 0.5885 1.2434 0.030 Uiso 1 1 calc R . .
C26 C 0.13511(13) 0.3659(3) 1.02808(19) 0.0249(8) Uani 1 1 d . . .
H26A H 0.1292 0.3268 0.9866 0.030 Uiso 1 1 calc R . .
H26B H 0.1478 0.4246 1.0230 0.030 Uiso 1 1 calc R . .
C22 C 0.15968(15) 0.2264(3) 1.1118(2) 0.0263(8) Uani 1 1 d . . .
H22A H 0.1875 0.1995 1.1581 0.032 Uiso 1 1 calc R . .
H22B H 0.1316 0.2338 1.1181 0.032 Uiso 1 1 calc R . .
C16 C 0.31656(13) 0.2880(3) 1.1713(2) 0.0255(8) Uani 1 1 d . . .
H16A H 0.3223 0.3535 1.1821 0.031 Uiso 1 1 calc R . .
H16B H 0.3438 0.2552 1.2146 0.031 Uiso 1 1 calc R . .
C7 C -0.00458(14) 0.8391(3) 0.8312(2) 0.0279(9) Uani 1 1 d . . .
H7A H -0.0306 0.8736 0.8323 0.034 Uiso 1 1 calc R . .
H7B H -0.0211 0.7963 0.7891 0.034 Uiso 1 1 calc R . .
C11 C 0.01885(13) 1.0795(3) 0.6753(2) 0.0267(8) Uani 1 1 d . . .
H11A H -0.0103 1.1156 0.6648 0.032 Uiso 1 1 calc R . .
H11B H 0.0082 1.0379 0.6331 0.032 Uiso 1 1 calc R . .
C17 C 0.31875(15) 0.2669(3) 1.1021(2) 0.0312(9) Uani 1 1 d . . .
H17A H 0.2937 0.3029 1.0599 0.047 Uiso 1 1 calc R . .
H17B H 0.3122 0.2024 1.0900 0.047 Uiso 1 1 calc R . .
H17C H 0.3517 0.2820 1.1129 0.047 Uiso 1 1 calc R . .
C19 C 0.20153(15) 0.4774(3) 1.1717(2) 0.0257(8) Uani 1 1 d . . .
H19A H 0.1779 0.5068 1.1236 0.031 Uiso 1 1 calc R . .
H19B H 0.2349 0.4793 1.1797 0.031 Uiso 1 1 calc R . .
C21 C 0.15004(15) 0.5465(3) 1.2219(2) 0.0298(9) Uani 1 1 d . . .
H21A H 0.1296 0.5800 1.1754 0.045 Uiso 1 1 calc R . .
H21B H 0.1534 0.5817 1.2630 0.045 Uiso 1 1 calc R . .
H21C H 0.1342 0.4884 1.2184 0.045 Uiso 1 1 calc R . .
C23 C 0.14398(15) 0.1588(3) 1.0474(2) 0.0315(9) Uani 1 1 d . . .
H23A H 0.1707 0.1541 1.0376 0.038 Uiso 1 1 calc R . .
H23B H 0.1137 0.1812 1.0017 0.038 Uiso 1 1 calc R . .
C12 C 0.06018(15) 1.1435(3) 0.6842(2) 0.0318(9) Uani 1 1 d . . .
H12A H 0.0713 1.1838 0.7274 0.038 Uiso 1 1 calc R . .
H12B H 0.0890 1.1069 0.6942 0.038 Uiso 1 1 calc R . .
C8 C 0.02715(17) 0.7864(3) 0.9044(2) 0.0420(11) Uani 1 1 d . . .
H8A H 0.0532 0.7525 0.9030 0.050 Uiso 1 1 calc R . .
H8B H 0.0438 0.8298 0.9462 0.050 Uiso 1 1 calc R . .
C13 C 0.04202(17) 1.2016(3) 0.6143(3) 0.0468(12) Uani 1 1 d . . .
H13A H 0.0321 1.1620 0.5718 0.070 Uiso 1 1 calc R . .
H13B H 0.0688 1.2415 0.6223 0.070 Uiso 1 1 calc R . .
H13C H 0.0136 1.2380 0.6043 0.070 Uiso 1 1 calc R . .
C27 C 0.08478(14) 0.3825(3) 1.0201(2) 0.0391(11) Uani 1 1 d . B .
H27A H 0.0713 0.3243 1.0242 0.047 Uiso 1 1 calc R . .
H27B H 0.0899 0.4224 1.0608 0.047 Uiso 1 1 calc R . .
C24 C 0.13373(18) 0.0641(3) 1.0675(3) 0.0465(12) Uani 1 1 d . . .
H24A H 0.1251 0.0221 1.0262 0.056 Uiso 1 1 calc R . .
H24B H 0.1648 0.0418 1.1120 0.056 Uiso 1 1 calc R . .
C28 C 0.04735(16) 0.4268(4) 0.9448(3) 0.0496(13) Uani 1 1 d . . .
H28A H 0.0640 0.4797 0.9395 0.059 Uiso 0.570(7) 1 calc PR B 1
H28B H 0.0412 0.3831 0.9057 0.059 Uiso 0.570(7) 1 calc PR B 1
H28C H 0.0485 0.3966 0.9046 0.059 Uiso 0.430(7) 1 d PR B 2
H28D H 0.0133 0.4212 0.9339 0.059 Uiso 0.430(7) 1 d PR B 2
C25 C 0.0925(2) 0.0598(4) 1.0830(3) 0.0586(15) Uani 1 1 d . . .
H25A H 0.0618 0.0841 1.0403 0.088 Uiso 1 1 calc R . .
H25B H 0.1022 0.0956 1.1272 0.088 Uiso 1 1 calc R . .
H25C H 0.0873 -0.0032 1.0913 0.088 Uiso 1 1 calc R . .
C9 C -0.0038(2) 0.7201(4) 0.9180(3) 0.0686(18) Uani 1 1 d . . .
H9A H -0.0218 0.6791 0.8756 0.103 Uiso 1 1 calc R . .
H9B H -0.0275 0.7538 0.9243 0.103 Uiso 1 1 calc R . .
H9C H 0.0182 0.6849 0.9630 0.103 Uiso 1 1 calc R . .
C29 C -0.0018(3) 0.4579(6) 0.9273(5) 0.0421(16) Uani 0.570(7) 1 d P B 1
H29A H -0.0206 0.4061 0.9281 0.063 Uiso 0.570(7) 1 calc PR B 1
H29B H -0.0201 0.4857 0.8779 0.063 Uiso 0.570(7) 1 calc PR B 1
H29C H 0.0027 0.5023 0.9644 0.063 Uiso 0.570(7) 1 calc PR B 1
C30 C 0.0601(4) 0.5169(8) 0.9492(6) 0.0421(16) Uani 0.430(7) 1 d P B 2
H30A H 0.0722 0.5397 0.9991 0.063 Uiso 0.430(7) 1 calc PR B 2
H30B H 0.0309 0.5516 0.9126 0.063 Uiso 0.430(7) 1 calc PR B 2
H30C H 0.0861 0.5231 0.9389 0.063 Uiso 0.430(7) 1 calc PR B 2
O14 O 0.1349(3) 0.6240(6) 0.9982(4) 0.0259(8) Uani 0.293(4) 1 d P A 2
N1A N 0.0000 0.4147(4) 0.7500 0.0352(12) Uani 1 2 d S . .
O15 O 0.0000 0.2602(4) 0.7500 0.186(6) Uani 1 2 d S . .
C1B C 0.0282(4) 0.3478(7) 0.7719(6) 0.052(3) Uani 0.50 1 d PD . .
C1A C -0.0520(3) 0.3962(9) 0.7327(6) 0.054(3) Uani 0.50 1 d PD . .
C1C C 0.0181(4) 0.5046(6) 0.7612(7) 0.071(5) Uani 0.50 1 d PD . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Cr Cr 0.3209 0.6236 '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'
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
O5 Mo1 O10 105.80(12) . .
O5 Mo1 O9 101.89(11) . .
O10 Mo1 O9 99.93(10) . .
O5 Mo1 O4 98.71(11) . .
O10 Mo1 O4 101.92(11) . .
O9 Mo1 O4 144.45(10) . .
O5 Mo1 O3 161.90(10) . 7_567
O10 Mo1 O3 91.08(10) . 7_567
O9 Mo1 O3 81.09(8) . 7_567
O4 Mo1 O3 70.83(8) . 7_567
O5 Mo1 O2 94.72(11) . .
O10 Mo1 O2 158.93(10) . .
O9 Mo1 O2 70.55(8) . .
O4 Mo1 O2 79.19(8) . .
O3 Mo1 O2 69.21(7) 7_567 .
O11 Mo2 O12 105.85(12) . .
O11 Mo2 O4 103.37(11) . .
O12 Mo2 O4 99.61(11) . .
O11 Mo2 O7 98.82(11) . 7_567
O12 Mo2 O7 101.85(11) . 7_567
O4 Mo2 O7 143.41(10) . 7_567
O11 Mo2 O3 92.31(10) . 7_567
O12 Mo2 O3 161.27(10) . 7_567
O4 Mo2 O3 71.14(8) . 7_567
O7 Mo2 O3 79.30(8) 7_567 7_567
O11 Mo2 O1 159.16(10) . .
O12 Mo2 O1 93.76(10) . .
O4 Mo2 O1 79.68(8) . .
O7 Mo2 O1 69.69(8) 7_567 .
O3 Mo2 O1 68.90(7) 7_567 .
O6 Mo3 O8 105.38(12) . .
O6 Mo3 O9 104.03(12) . .
O8 Mo3 O9 100.38(11) . .
O6 Mo3 O7 99.40(12) . .
O8 Mo3 O7 102.27(11) . .
O9 Mo3 O7 141.53(9) . .
O6 Mo3 O2 90.91(10) . .
O8 Mo3 O2 162.78(10) . .
O9 Mo3 O2 69.64(8) . .
O7 Mo3 O2 80.01(8) . .
O6 Mo3 O1 158.34(10) . 7_567
O8 Mo3 O1 95.54(10) . 7_567
O9 Mo3 O1 77.10(8) . 7_567
O7 Mo3 O1 70.13(8) . 7_567
O2 Mo3 O1 68.96(7) . 7_567
O3 Cr O3 180.00(14) 7_567 .
O3 Cr O2 87.66(9) 7_567 .
O3 Cr O2 92.34(9) . .
O3 Cr O2 92.34(9) 7_567 7_567
O3 Cr O2 87.66(9) . 7_567
O2 Cr O2 179.999(1) . 7_567
O3 Cr O1 88.45(9) 7_567 .
O3 Cr O1 91.55(9) . .
O2 Cr O1 90.39(9) . .
O2 Cr O1 89.61(9) 7_567 .
O3 Cr O1 91.55(9) 7_567 7_567
O3 Cr O1 88.45(9) . 7_567
O2 Cr O1 89.61(9) . 7_567
O2 Cr O1 90.39(9) 7_567 7_567
O1 Cr O1 180.00(13) . 7_567
C5 O1 Cr 118.61(18) . .
C5 O1 Mo3 119.82(18) . 7_567
Cr O1 Mo3 100.30(8) . 7_567
C5 O1 Mo2 124.04(19) . .
Cr O1 Mo2 99.40(8) . .
Mo3 O1 Mo2 88.44(7) 7_567 .
C4 O2 Cr 117.44(19) . .
C4 O2 Mo1 119.8(2) . .
Cr O2 Mo1 101.03(8) . .
C4 O2 Mo3 122.98(18) . .
Cr O2 Mo3 101.07(9) . .
Mo1 O2 Mo3 89.10(7) . .
Mo3 O7 Mo2 126.14(11) . 7_567
Mo3 O9 Mo1 124.27(11) . .
C2 O3 Cr 116.78(19) . .
C2 O3 Mo1 121.24(18) . 7_567
Cr O3 Mo1 102.01(8) . 7_567
C2 O3 Mo2 118.87(17) . 7_567
Cr O3 Mo2 103.25(9) . 7_567
Mo1 O3 Mo2 90.17(7) 7_567 7_567
Mo2 O4 Mo1 121.32(11) . .
C10 N13 C10 110.8(4) 2_556 .
C10 N13 C6 107.38(19) 2_556 2_556
C10 N13 C6 110.47(19) . 2_556
C10 N13 C6 110.47(19) 2_556 .
C10 N13 C6 107.38(19) . .
C6 N13 C6 110.4(4) 2_556 .
C26 N14 C22 111.4(3) . .
C26 N14 C18 111.2(3) . .
C22 N14 C18 106.0(3) . .
C26 N14 C14 106.0(2) . .
C22 N14 C14 111.3(3) . .
C18 N14 C14 111.0(3) . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C5 C1 C2 111.1(3) . .
C5 C1 C3 108.8(2) . .
C2 C1 C3 107.4(3) . .
C5 C1 C4 109.1(3) . .
C2 C1 C4 112.2(3) . .
C3 C1 C4 108.1(3) . .
O3 C2 C1 114.6(3) . .
O3 C2 H2A 108.6 . .
C1 C2 H2A 108.6 . .
O3 C2 H2B 108.6 . .
C1 C2 H2B 108.6 . .
H2A C2 H2B 107.6 . .
C14 C15 C16 110.9(3) . .
C14 C15 H15A 109.5 . .
C16 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 108.0 . .
O14 C4 O2 122.3(5) . .
O14 C4 C1 122.0(5) . .
O2 C4 C1 114.5(3) . .
O14 C4 H4A 43.7 . .
O2 C4 H4A 108.6 . .
C1 C4 H4A 108.6 . .
O14 C4 H4B 63.9 . .
O2 C4 H4B 108.6 . .
C1 C4 H4B 108.6 . .
H4A C4 H4B 107.6 . .
O13 C5 O1 122.0(3) . .
O13 C5 C1 123.7(3) . .
O1 C5 C1 114.3(2) . .
O13 C5 H5 1.3 . .
O1 C5 H5 122.9 . .
C1 C5 H5 122.9 . .
C15 C14 N14 115.1(3) . .
C15 C14 H14A 108.5 . .
N14 C14 H14A 108.5 . .
C15 C14 H14B 108.5 . .
N14 C14 H14B 108.5 . .
H14A C14 H14B 107.5 . .
C7 C6 N13 114.5(3) . .
C7 C6 H6A 108.6 . .
N13 C6 H6A 108.6 . .
C7 C6 H6B 108.6 . .
N13 C6 H6B 108.6 . .
H6A C6 H6B 107.6 . .
C19 C18 N14 115.9(3) . .
C19 C18 H18A 108.3 . .
N14 C18 H18A 108.3 . .
C19 C18 H18B 108.3 . .
N14 C18 H18B 108.3 . .
H18A C18 H18B 107.4 . .
N13 C10 C11 115.5(3) . .
N13 C10 H10A 108.4 . .
C11 C10 H10A 108.4 . .
N13 C10 H10B 108.4 . .
C11 C10 H10B 108.4 . .
H10A C10 H10B 107.5 . .
C21 C20 C19 114.2(3) . .
C21 C20 H20A 108.7 . .
C19 C20 H20A 108.7 . .
C21 C20 H20B 108.7 . .
C19 C20 H20B 108.7 . .
H20A C20 H20B 107.6 . .
N14 C26 C27 115.4(3) . .
N14 C26 H26A 108.4 . .
C27 C26 H26A 108.4 . .
N14 C26 H26B 108.4 . .
C27 C26 H26B 108.4 . .
H26A C26 H26B 107.5 . .
C23 C22 N14 115.7(3) . .
C23 C22 H22A 108.4 . .
N14 C22 H22A 108.4 . .
C23 C22 H22B 108.4 . .
N14 C22 H22B 108.4 . .
H22A C22 H22B 107.4 . .
C17 C16 C15 114.4(3) . .
C17 C16 H16A 108.7 . .
C15 C16 H16A 108.7 . .
C17 C16 H16B 108.7 . .
C15 C16 H16B 108.7 . .
H16A C16 H16B 107.6 . .
C8 C7 C6 110.0(3) . .
C8 C7 H7A 109.7 . .
C6 C7 H7A 109.7 . .
C8 C7 H7B 109.7 . .
C6 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
C10 C11 C12 109.7(3) . .
C10 C11 H11A 109.7 . .
C12 C11 H11A 109.7 . .
C10 C11 H11B 109.7 . .
C12 C11 H11B 109.7 . .
H11A C11 H11B 108.2 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C18 C19 C20 109.8(3) . .
C18 C19 H19A 109.7 . .
C20 C19 H19A 109.7 . .
C18 C19 H19B 109.7 . .
C20 C19 H19B 109.7 . .
H19A C19 H19B 108.2 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C22 C23 C24 110.4(3) . .
C22 C23 H23A 109.6 . .
C24 C23 H23A 109.6 . .
C22 C23 H23B 109.6 . .
C24 C23 H23B 109.6 . .
H23A C23 H23B 108.1 . .
C13 C12 C11 111.9(3) . .
C13 C12 H12A 109.2 . .
C11 C12 H12A 109.2 . .
C13 C12 H12B 109.2 . .
C11 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
C9 C8 C7 112.4(4) . .
C9 C8 H8A 109.1 . .
C7 C8 H8A 109.1 . .
C9 C8 H8B 109.1 . .
C7 C8 H8B 109.1 . .
H8A C8 H8B 107.9 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C28 C27 C26 110.8(4) . .
C28 C27 H27A 109.5 . .
C26 C27 H27A 109.5 . .
C28 C27 H27B 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 108.1 . .
C25 C24 C23 115.9(4) . .
C25 C24 H24A 108.3 . .
C23 C24 H24A 108.3 . .
C25 C24 H24B 108.3 . .
C23 C24 H24B 108.3 . .
H24A C24 H24B 107.4 . .
C30 C28 C29 87.3(6) . .
C30 C28 C27 107.8(6) . .
C29 C28 C27 120.8(5) . .
C30 C28 H28A 24.0 . .
C29 C28 H28A 107.1 . .
C27 C28 H28A 107.1 . .
C30 C28 H28B 127.0 . .
C29 C28 H28B 107.1 . .
C27 C28 H28B 107.1 . .
H28A C28 H28B 106.8 . .
C30 C28 H28C 110.1 . .
C29 C28 H28C 117.4 . .
C27 C28 H28C 110.1 . .
H28A C28 H28C 88.7 . .
H28B C28 H28C 18.5 . .
C30 C28 H28D 110.2 . .
C29 C28 H28D 22.9 . .
C27 C28 H28D 110.2 . .
H28A C28 H28D 129.5 . .
H28B C28 H28D 93.4 . .
H28C C28 H28D 108.5 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C28 C29 H28D 33.9 . .
C28 C29 H29A 109.5 . .
H28D C29 H29A 75.8 . .
C28 C29 H29B 109.5 . .
H28D C29 H29B 119.5 . .
C28 C29 H29C 109.5 . .
H28D C29 H29C 125.7 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C1B N1A C1B 75.2(10) 2_556 .
C1B N1A C1C 122.1(7) 2_556 2_556
C1B N1A C1C 162.5(8) . 2_556
C1B N1A C1C 162.5(7) 2_556 .
C1B N1A C1C 122.1(7) . .
C1C N1A C1C 40.8(10) 2_556 .
C1B N1A C1A 115.1(8) 2_556 2_556
C1B N1A C1A 44.9(6) . 2_556
C1C N1A C1A 120.2(8) 2_556 2_556
C1C N1A C1A 80.3(7) . 2_556
C1B N1A C1A 44.8(6) 2_556 .
C1B N1A C1A 115.1(8) . .
C1C N1A C1A 80.4(7) 2_556 .
C1C N1A C1A 120.2(8) . .
C1A N1A C1A 159.3(11) 2_556 .
C1B O15 C1B 60.9(8) . 2_556
C1A C1B N1A 81.2(9) 2_556 .
C1A C1B O15 150.7(10) 2_556 .
N1A C1B O15 111.9(7) . .
C1A C1B C1B 127.1(10) 2_556 2_556
N1A C1B C1B 52.4(5) . 2_556
O15 C1B C1B 59.5(4) . 2_556
C1B C1A N1A 54.0(7) 2_556 .
C1B C1A C1C 99.1(9) 2_556 2_556
N1A C1A C1C 47.4(5) . 2_556
C1C C1C N1A 69.6(5) 2_556 .
C1C C1C C1A 120.8(5) 2_556 2_556
N1A C1C C1A 52.3(5) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O5 1.701(2) .
Mo1 O10 1.702(2) .
Mo1 O9 1.925(2) .
Mo1 O4 1.937(2) .
Mo1 O3 2.371(2) 7_567
Mo1 O2 2.394(2) .
Mo2 O11 1.700(2) .
Mo2 O12 1.703(2) .
Mo2 O4 1.916(2) .
Mo2 O7 1.926(2) 7_567
Mo2 O3 2.372(2) 7_567
Mo2 O1 2.465(2) .
Mo3 O6 1.697(3) .
Mo3 O8 1.701(2) .
Mo3 O9 1.913(2) .
Mo3 O7 1.919(2) .
Mo3 O2 2.442(2) .
Mo3 O1 2.450(2) 7_567
Cr O3 1.951(2) 7_567
Cr O3 1.951(2) .
Cr O2 1.957(2) .
Cr O2 1.957(2) 7_567
Cr O1 1.973(2) .
Cr O1 1.973(2) 7_567
O1 C5 1.383(3) .
O1 Mo3 2.451(2) 7_567
O2 C4 1.410(4) .
O7 Mo2 1.926(2) 7_567
O3 C2 1.439(3) .
O3 Mo1 2.371(2) 7_567
O3 Mo2 2.372(2) 7_567
N13 C10 1.518(4) 2_556
N13 C10 1.518(4) .
N13 C6 1.522(4) 2_556
N13 C6 1.522(4) .
N14 C26 1.518(4) .
N14 C22 1.522(5) .
N14 C18 1.523(4) .
N14 C14 1.524(4) .
C3 C1 1.538(4) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C1 C5 1.531(4) .
C1 C2 1.531(5) .
C1 C4 1.546(4) .
O13 C5 1.187(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C15 C14 1.519(5) .
C15 C16 1.526(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C4 O14 1.229(9) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5 0.9300 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C6 C7 1.515(5) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C18 C19 1.513(5) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C10 C11 1.520(5) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C20 C21 1.522(5) .
C20 C19 1.540(5) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C26 C27 1.519(5) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C22 C23 1.521(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C16 C17 1.525(5) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C7 C8 1.509(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C11 C12 1.525(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C23 C24 1.522(6) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C12 C13 1.512(6) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C8 C9 1.504(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C27 C28 1.510(6) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C24 C25 1.500(6) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C28 C30 1.354(11) .
C28 C29 1.455(8) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 H28C 0.9701 .
C28 H28D 0.9699 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C29 H28D 0.6767 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
N1A C1B 1.224(10) 2_556
N1A C1B 1.224(10) .
N1A C1C 1.391(10) 2_556
N1A C1C 1.391(10) .
N1A C1A 1.495(9) 2_556
N1A C1A 1.495(9) .
O15 C1B 1.472(11) .
O15 C1B 1.472(11) 2_556
C1B C1A 1.067(13) 2_556
C1B C1B 1.493(18) 2_556
C1A C1B 1.067(13) 2_556
C1A C1C 1.864(16) 2_556
C1C C1C 0.97(2) 2_556
C1C C1A 1.863(16) 2_556
