#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:24:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179629 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/93/4509305.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509305
loop_
_publ_author_name
'Han, Zhangang'
'Gao, Yuanzhe'
'Zhai, Xueliang'
'Peng, Jun'
'Tian, Aixiang'
'Zhao, Yulong'
'Hu, Changwen'
_publ_section_title
;
 Self-Process-Programmed Structural Diversity in Supramolecular Assembly
 Based on Polyoxometalate Anion and Halogensubstituted Bipyridine Cation
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1225
_journal_paper_doi               10.1021/cg8012206
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C60 H50 Cl6 Mo12 N12 O40 P'
_chemical_formula_weight         2974.05
_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                98.63
_cell_angle_beta                 90.96
_cell_angle_gamma                95.45
_cell_formula_units_Z            1
_cell_length_a                   11.102
_cell_length_b                   12.821
_cell_length_c                   14.859
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.44
_cell_volume                     2080.579
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20032
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    2.054
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1433
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         9316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0197P)²+13.2041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                7508
_reflns_number_total             9316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8012206sup1.cif
_cod_data_source_block           Compound-1
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2080.5
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509305
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 0.39709(5) 0.41034(5) 0.27131(3) 0.03521(14) Uani 1 1 d .
Mo2 Mo 0.60229(5) 0.25105(4) 0.52551(4) 0.03171(13) Uani 1 1 d .
Mo3 Mo 0.69994(5) 0.38138(5) 0.33966(4) 0.03861(15) Uani 1 1 d .
Mo4 Mo 0.61264(5) 0.63728(4) 0.32239(3) 0.02794(12) Uani 1 1 d .
Mo5 Mo 0.80806(5) 0.48600(5) 0.56569(4) 0.04205(16) Uani 1 1 d .
Mo6 Mo 0.29593(5) 0.26414(4) 0.44745(4) 0.03004(13) Uani 1 1 d .
P1 P 0.5000 0.5000 0.5000 0.0228(4) Uani 1 2 d S
O1 O 0.5360(7) 0.4909(6) 0.4014(5) 0.0213(15) Uani 0.50 1 d P
O1' O 0.6066(7) 0.4272(6) 0.4875(5) 0.0240(16) Uani 0.50 1 d P
O2 O 0.3916(7) 0.4411(5) 0.4397(4) 0.0199(15) Uani 0.50 1 d P
O2' O 0.5395(7) 0.6048(5) 0.4717(5) 0.0222(15) Uani 0.50 1 d P
O3 O 0.7092(5) 0.7060(5) 0.4202(3) 0.0567(15) Uani 1 1 d .
O4 O 0.8147(6) 0.6277(5) 0.5465(4) 0.078(2) Uani 1 1 d .
O5 O 0.8056(7) 0.4371(6) 0.4384(4) 0.090(3) Uani 1 1 d .
O6 O 0.5471(5) 0.3498(4) 0.2742(5) 0.0685(19) Uani 1 1 d .
O7 O 0.7043(5) 0.5215(4) 0.3088(5) 0.074(2) Uani 1 1 d .
O8 O 0.5149(5) 0.2788(5) 0.6322(3) 0.0530(14) Uani 1 1 d .
O9 O 0.4415(5) 0.2098(5) 0.4634(3) 0.0613(16) Uani 1 1 d .
O10 O 0.3351(7) 0.2913(5) 0.3327(4) 0.080(2) Uani 1 1 d .
O11 O 0.7351(6) 0.5224(5) 0.6799(4) 0.076(2) Uani 1 1 d .
O12 O 0.6492(7) 0.2647(5) 0.4035(4) 0.087(3) Uani 1 1 d .
O13 O 0.4802(5) 0.5399(4) 0.2625(5) 0.0671(18) Uani 1 1 d .
O14 O 0.2000(5) 0.1549(4) 0.4265(4) 0.0580(15) Uani 1 1 d .
O15 O 0.9485(4) 0.4743(4) 0.5979(4) 0.0542(14) Uani 1 1 d .
O16 O 0.7881(5) 0.3230(4) 0.2639(4) 0.0557(15) Uani 1 1 d .
O17 O 0.3489(5) 0.3678(4) 0.1644(3) 0.0535(14) Uani 1 1 d .
O18 O 0.6609(5) 0.7001(5) 0.2374(4) 0.0575(15) Uani 1 1 d .
O19 O 0.6424(5) 0.1311(4) 0.5335(3) 0.0489(13) Uani 1 1 d .
O20 O 0.7340(6) 0.3394(5) 0.5714(4) 0.083(2) Uani 1 1 d .
C1 C 0.8842(8) 0.1072(7) 0.6627(6) 0.063(2) Uani 1 1 d .
H1 H 0.8390 0.0420 0.6463 0.076 Uiso 1 1 calc R
C2 C 0.8989(8) 0.1486(7) 0.7525(6) 0.058(2) Uani 1 1 d .
H2 H 0.8627 0.1127 0.7965 0.070 Uiso 1 1 calc R
C3 C 0.9686(7) 0.2449(6) 0.7780(6) 0.0512(19) Uani 1 1 d .
C4 C 1.0207(7) 0.2956(6) 0.7096(5) 0.0502(18) Uani 1 1 d .
H4 H 1.0686 0.3597 0.7240 0.060 Uiso 1 1 calc R
C5 C 1.0000(7) 0.2489(6) 0.6203(6) 0.0527(19) Uani 1 1 d .
H5 H 1.0345 0.2831 0.5747 0.063 Uiso 1 1 calc R
C6 C 0.9883(7) 0.2894(6) 0.8778(6) 0.0517(19) Uani 1 1 d .
C7 C 1.0776(9) 0.3733(8) 0.9047(7) 0.073(3) Uani 1 1 d .
H7 H 1.1245 0.4044 0.8628 0.088 Uiso 1 1 calc R
C8 C 1.0922(9) 0.4074(10) 0.9976(7) 0.087(4) Uani 1 1 d .
H8 H 1.1513 0.4621 1.0197 0.105 Uiso 1 1 calc R
C9 C 1.0189(8) 0.3601(8) 1.0578(5) 0.060(2) Uani 1 1 d .
C10 C 0.9319(8) 0.2834(7) 1.0227(6) 0.056(2) Uani 1 1 d .
H10 H 0.8801 0.2544 1.0630 0.067 Uiso 1 1 calc R
C11 C 0.1764(8) 1.0095(7) 0.6077(6) 0.058(2) Uani 1 1 d .
H11 H 0.2045 1.0498 0.5639 0.069 Uiso 1 1 calc R
C12 C 0.1988(8) 1.0487(7) 0.6985(5) 0.054(2) Uani 1 1 d .
H12 H 0.2403 1.1154 0.7156 0.065 Uiso 1 1 calc R
C13 C 0.1588(7) 0.9880(6) 0.7647(5) 0.0429(16) Uani 1 1 d .
C14 C 0.0974(8) 0.8893(6) 0.7338(5) 0.0529(19) Uani 1 1 d .
H14 H 0.0700 0.8465 0.7760 0.064 Uiso 1 1 calc R
C15 C 0.0763(8) 0.8535(7) 0.6433(5) 0.056(2) Uani 1 1 d .
H15 H 0.0351 0.7871 0.6243 0.067 Uiso 1 1 calc R
C16 C 0.1773(7) 1.0269(6) 0.8631(5) 0.0490(18) Uani 1 1 d .
C17 C 0.2241(8) 1.1302(7) 0.8971(6) 0.060(2) Uani 1 1 d .
H17 H 0.2468 1.1777 0.8574 0.072 Uiso 1 1 calc R
C18 C 0.2367(8) 1.1619(7) 0.9911(6) 0.063(2) Uani 1 1 d .
H18 H 0.2679 1.2304 1.0155 0.075 Uiso 1 1 calc R
C19 C 0.2022(10) 1.0902(7) 1.0446(6) 0.068(3) Uani 1 1 d .
C20 C 0.1617(16) 0.9883(9) 1.0058(7) 0.134(7) Uani 1 1 d .
H20 H 0.1434 0.9381 1.0439 0.161 Uiso 1 1 calc R
C21 C 0.5292(10) 0.9804(6) 0.6782(6) 0.068(3) Uani 1 1 d .
H21 H 0.5379 0.9746 0.6155 0.082 Uiso 1 1 calc R
C22 C 0.5572(9) 1.0753(5) 0.7342(5) 0.061(2) Uani 1 1 d .
H22 H 0.5838 1.1344 0.7079 0.073 Uiso 1 1 calc R
C23 C 0.5478(7) 1.0870(5) 0.8263(4) 0.0395(15) Uani 1 1 d .
C24 C 0.5000(12) 0.9981(7) 0.8615(6) 0.087(4) Uani 1 1 d .
H24 H 0.4888 1.0016 0.9238 0.104 Uiso 1 1 calc R
C25 C 0.4696(13) 0.9053(7) 0.8039(7) 0.103(5) Uani 1 1 d .
H25 H 0.4342 0.8468 0.8272 0.123 Uiso 1 1 calc R
C26 C 0.5794(7) 1.1900(5) 0.8849(4) 0.0412(16) Uani 1 1 d .
C27 C 0.6173(7) 1.2798(6) 0.8520(5) 0.0470(17) Uani 1 1 d .
H27 H 0.6297 1.2769 0.7900 0.056 Uiso 1 1 calc R
C28 C 0.6382(8) 1.3764(6) 0.9093(5) 0.0506(19) Uani 1 1 d .
H28 H 0.6640 1.4385 0.8871 0.061 Uiso 1 1 calc R
C29 C 0.6190(7) 1.3755(6) 0.9988(6) 0.053(2) Uani 1 1 d .
C30 C 0.5826(9) 1.2834(7) 1.0287(6) 0.069(3) Uani 1 1 d .
H30 H 0.5712 1.2853 1.0907 0.082 Uiso 1 1 calc R
N1 N 0.9334(6) 0.1578(5) 0.5969(4) 0.0525(16) Uani 1 1 d .
H1A H 0.9214 0.1311 0.5405 0.063 Uiso 1 1 calc R
N2 N 0.9152(6) 0.2467(5) 0.9350(5) 0.0562(17) Uani 1 1 d .
N3 N 0.1156(6) 0.9153(6) 0.5815(5) 0.0526(17) Uani 1 1 d .
N4 N 0.1476(12) 0.9585(7) 0.9165(6) 0.120(5) Uani 1 1 d .
N5 N 0.4893(8) 0.8970(5) 0.7167(4) 0.064(2) Uani 1 1 d .
N6 N 0.5617(8) 1.1888(5) 0.9744(4) 0.066(2) Uani 1 1 d .
Cl1 Cl 1.0364(2) 0.4039(3) 1.17423(17) 0.0888(9) Uani 1 1 d .
Cl2 Cl 0.2103(3) 1.1221(2) 1.16316(17) 0.1003(11) Uani 1 1 d .
Cl3 Cl 0.6359(2) 1.49044(19) 1.07780(17) 0.0785(8) Uani 1 1 d .
H3A H 0.454(6) 0.842(5) 0.687(4) 0.028(17) Uiso 1 1 d .
H2A H 0.114(6) 0.914(6) 0.530(5) 0.03(2) Uiso 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'
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'
P P 0.1023 0.0942 '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'
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
O17 Mo1 O13 102.3(3) . .
O17 Mo1 O11 101.8(3) . 2_666
O13 Mo1 O11 90.6(3) . 2_666
O17 Mo1 O6 101.4(3) . .
O13 Mo1 O6 89.6(2) . .
O11 Mo1 O6 156.2(3) 2_666 .
O17 Mo1 O10 101.6(3) . .
O13 Mo1 O10 156.1(3) . .
O11 Mo1 O10 85.7(2) 2_666 .
O6 Mo1 O10 84.5(3) . .
O17 Mo1 O2 158.1(3) . .
O13 Mo1 O2 95.1(3) . .
O11 Mo1 O2 64.5(3) 2_666 .
O6 Mo1 O2 91.8(3) . .
O10 Mo1 O2 62.0(3) . .
O17 Mo1 O1 159.2(3) . .
O13 Mo1 O1 63.3(3) . .
O11 Mo1 O1 93.5(3) 2_666 .
O6 Mo1 O1 65.5(2) . .
O10 Mo1 O1 93.3(3) . .
O2 Mo1 O1 42.6(2) . .
O19 Mo2 O20 103.7(3) . .
O19 Mo2 O8 101.0(2) . .
O20 Mo2 O8 93.6(3) . .
O19 Mo2 O12 100.7(3) . .
O20 Mo2 O12 90.5(2) . .
O8 Mo2 O12 156.3(3) . .
O19 Mo2 O9 99.1(3) . .
O20 Mo2 O9 156.9(3) . .
O8 Mo2 O9 85.4(2) . .
O12 Mo2 O9 81.8(3) . .
O19 Mo2 O1' 160.8(3) . .
O20 Mo2 O1' 65.7(3) . .
O8 Mo2 O1' 95.7(3) . .
O12 Mo2 O1' 64.8(3) . .
O9 Mo2 O1' 91.5(3) . .
O16 Mo3 O5 103.8(3) . .
O16 Mo3 O7 102.5(3) . .
O5 Mo3 O7 88.0(3) . .
O16 Mo3 O6 99.8(3) . .
O5 Mo3 O6 156.3(3) . .
O7 Mo3 O6 87.7(2) . .
O16 Mo3 O12 100.3(3) . .
O5 Mo3 O12 88.6(2) . .
O7 Mo3 O12 157.0(3) . .
O6 Mo3 O12 86.4(3) . .
O16 Mo3 O1' 158.4(3) . .
O5 Mo3 O1' 63.6(3) . .
O7 Mo3 O1' 94.8(3) . .
O6 Mo3 O1' 93.6(3) . .
O12 Mo3 O1' 63.5(3) . .
O16 Mo3 O1 158.4(3) . .
O5 Mo3 O1 92.4(3) . .
O7 Mo3 O1 63.4(3) . .
O6 Mo3 O1 64.9(2) . .
O12 Mo3 O1 94.1(3) . .
O1' Mo3 O1 43.0(2) . .
O18 Mo4 O3 102.7(3) . .
O18 Mo4 O7 101.7(3) . .
O3 Mo4 O7 91.9(2) . .
O18 Mo4 O8 100.8(3) . 2_666
O3 Mo4 O8 88.1(2) . 2_666
O7 Mo4 O8 156.9(3) . 2_666
O18 Mo4 O13 101.5(3) . .
O3 Mo4 O13 155.6(3) . .
O7 Mo4 O13 86.5(2) . .
O8 Mo4 O13 84.1(2) 2_666 .
O18 Mo4 O1 159.0(3) . .
O3 Mo4 O1 94.3(3) . .
O7 Mo4 O1 65.1(3) . .
O8 Mo4 O1 91.8(2) 2_666 .
O13 Mo4 O1 63.0(3) . .
O18 Mo4 O2' 161.2(3) . .
O3 Mo4 O2' 65.6(2) . .
O7 Mo4 O2' 93.6(3) . .
O8 Mo4 O2' 65.4(2) 2_666 .
O13 Mo4 O2' 90.2(3) . .
O1 Mo4 O2' 39.5(2) . .
O15 Mo5 O4 102.9(3) . .
O15 Mo5 O5 103.1(3) . .
O4 Mo5 O5 91.6(3) . .
O15 Mo5 O11 101.6(3) . .
O4 Mo5 O11 90.1(2) . .
O5 Mo5 O11 154.2(3) . .
O15 Mo5 O20 99.7(3) . .
O4 Mo5 O20 157.4(3) . .
O5 Mo5 O20 83.4(2) . .
O11 Mo5 O20 85.1(3) . .
O15 Mo5 O2 159.6(3) . 2_666
O4 Mo5 O2 64.9(3) . 2_666
O5 Mo5 O2 93.8(3) . 2_666
O11 Mo5 O2 63.8(3) . 2_666
O20 Mo5 O2 93.4(3) . 2_666
O15 Mo5 O1' 156.2(3) . .
O4 Mo5 O1' 96.6(3) . .
O5 Mo5 O1' 62.4(3) . .
O11 Mo5 O1' 91.8(3) . .
O20 Mo5 O1' 61.6(3) . .
O2 Mo5 O1' 43.8(2) 2_666 .
O14 Mo6 O10 103.1(3) . .
O14 Mo6 O9 102.1(3) . .
O10 Mo6 O9 91.9(3) . .
O14 Mo6 O4 100.9(3) . 2_666
O10 Mo6 O4 88.5(2) . 2_666
O9 Mo6 O4 156.2(3) . 2_666
O14 Mo6 O3 100.5(3) . 2_666
O10 Mo6 O3 156.0(3) . 2_666
O9 Mo6 O3 87.1(2) . 2_666
O4 Mo6 O3 83.0(2) 2_666 2_666
O14 Mo6 O2 160.7(3) . .
O10 Mo6 O2 64.4(3) . .
O9 Mo6 O2 93.4(3) . .
O4 Mo6 O2 65.5(3) 2_666 .
O3 Mo6 O2 91.7(2) 2_666 .
O14 Mo6 O2' 158.5(3) . 2_666
O10 Mo6 O2' 94.8(3) . 2_666
O9 Mo6 O2' 65.1(2) . 2_666
O4 Mo6 O2' 91.2(3) 2_666 2_666
O3 Mo6 O2' 63.1(2) 2_666 2_666
O2 Mo6 O2' 40.5(2) . 2_666
O2' P1 O2' 180.0(5) 2_666 .
O2' P1 O1 66.9(4) 2_666 2_666
O2' P1 O1 113.1(4) . 2_666
O2' P1 O1 113.1(4) 2_666 .
O2' P1 O1 66.9(4) . .
O1 P1 O1 180.000(1) 2_666 .
O2' P1 O2 68.5(4) 2_666 .
O2' P1 O2 111.5(4) . .
O1 P1 O2 108.1(4) 2_666 .
O1 P1 O2 71.9(4) . .
O2' P1 O2 111.5(4) 2_666 2_666
O2' P1 O2 68.5(4) . 2_666
O1 P1 O2 71.9(4) 2_666 2_666
O1 P1 O2 108.1(4) . 2_666
O2 P1 O2 180.000(1) . 2_666
O2' P1 O1' 70.6(4) 2_666 .
O2' P1 O1' 109.4(4) . .
O1 P1 O1' 107.7(4) 2_666 .
O1 P1 O1' 72.3(4) . .
O2 P1 O1' 106.8(4) . .
O2 P1 O1' 73.2(4) 2_666 .
O2' P1 O1' 109.4(4) 2_666 2_666
O2' P1 O1' 70.6(4) . 2_666
O1 P1 O1' 72.3(4) 2_666 2_666
O1 P1 O1' 107.7(4) . 2_666
O2 P1 O1' 73.2(4) . 2_666
O2 P1 O1' 106.8(4) 2_666 2_666
O1' P1 O1' 180.000(2) . 2_666
P1 O1 O2' 56.0(3) . .
P1 O1 O2 55.0(3) . .
O2' O1 O2 93.3(5) . .
P1 O1 Mo4 126.3(4) . .
O2' O1 Mo4 70.3(3) . .
O2 O1 Mo4 136.5(4) . .
P1 O1 Mo1 123.4(4) . .
O2' O1 Mo1 131.9(5) . .
O2 O1 Mo1 68.4(3) . .
Mo4 O1 Mo1 92.5(2) . .
P1 O1 Mo3 122.4(4) . .
O2' O1 Mo3 132.2(5) . .
O2 O1 Mo3 126.0(4) . .
Mo4 O1 Mo3 91.5(2) . .
Mo1 O1 Mo3 91.1(2) . .
P1 O1' O2' 52.7(3) . 2_666
P1 O1' Mo2 125.6(4) . .
O2' O1' Mo2 72.9(3) 2_666 .
P1 O1' Mo3 122.2(4) . .
O2' O1' Mo3 132.9(4) 2_666 .
Mo2 O1' Mo3 94.4(2) . .
P1 O1' Mo5 120.7(4) . .
O2' O1' Mo5 132.9(4) 2_666 .
Mo2 O1' Mo5 93.4(3) . .
Mo3 O1' Mo5 92.0(2) . .
P1 O2 O2' 54.2(3) . 2_666
P1 O2 O1 53.1(3) . .
O2' O2 O1 91.1(5) 2_666 .
P1 O2 Mo6 126.5(4) . .
O2' O2 Mo6 72.4(3) 2_666 .
O1 O2 Mo6 133.7(4) . .
P1 O2 Mo1 122.1(4) . .
O2' O2 Mo1 136.7(4) 2_666 .
O1 O2 Mo1 69.0(3) . .
Mo6 O2 Mo1 93.6(2) . .
P1 O2 Mo5 122.2(4) . 2_666
O2' O2 Mo5 128.9(4) 2_666 2_666
O1 O2 Mo5 129.5(4) . 2_666
Mo6 O2 Mo5 91.9(2) . 2_666
Mo1 O2 Mo5 91.3(2) . 2_666
P1 O2' O1 57.1(3) . .
P1 O2' O2 57.3(3) . 2_666
O1 O2' O2 94.7(5) . 2_666
P1 O2' O1' 56.7(3) . 2_666
O1 O2' O1' 93.1(5) . 2_666
O2 O2' O1' 91.9(5) 2_666 2_666
P1 O2' Mo4 127.2(4) . .
O1 O2' Mo4 70.1(3) . .
O2 O2' Mo4 131.6(5) 2_666 .
O1' O2' Mo4 133.1(4) 2_666 .
P1 O2' Mo6 124.2(4) . 2_666
O1 O2' Mo6 135.1(5) . 2_666
O2 O2' Mo6 67.0(3) 2_666 2_666
O1' O2' Mo6 126.5(4) 2_666 2_666
Mo4 O2' Mo6 91.4(2) . 2_666
Mo4 O3 Mo6 139.1(3) . 2_666
Mo5 O4 Mo6 136.7(4) . 2_666
Mo3 O5 Mo5 142.0(4) . .
Mo1 O6 Mo3 137.5(3) . .
Mo4 O7 Mo3 139.8(4) . .
Mo2 O8 Mo4 138.8(3) . 2_666
Mo6 O9 Mo2 140.3(3) . .
Mo6 O10 Mo1 139.7(4) . .
Mo1 O11 Mo5 139.9(4) 2_666 .
Mo2 O12 Mo3 135.4(4) . .
Mo1 O13 Mo4 140.3(4) . .
Mo2 O20 Mo5 139.1(4) . .
N1 C1 C2 121.9(8) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C1 C2 C3 119.5(8) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C2 C3 C4 118.1(8) . .
C2 C3 C6 119.7(8) . .
C4 C3 C6 122.2(7) . .
C5 C4 C3 118.7(7) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
N1 C5 C4 122.7(8) . .
N1 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
N2 C6 C7 123.8(8) . .
N2 C6 C3 116.4(7) . .
C7 C6 C3 119.8(8) . .
C8 C7 C6 116.1(9) . .
C8 C7 H7 121.9 . .
C6 C7 H7 121.9 . .
C7 C8 C9 120.1(9) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C10 C9 C8 117.9(8) . .
C10 C9 Cl1 122.0(7) . .
C8 C9 Cl1 120.0(7) . .
N2 C10 C9 124.5(8) . .
N2 C10 H10 117.8 . .
C9 C10 H10 117.8 . .
N3 C11 C12 121.3(8) . .
N3 C11 H11 119.3 . .
C12 C11 H11 119.3 . .
C11 C12 C13 119.7(8) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C14 C13 C12 116.8(7) . .
C14 C13 C16 120.9(7) . .
C12 C13 C16 122.3(7) . .
C15 C14 C13 121.7(7) . .
C15 C14 H14 119.1 . .
C13 C14 H14 119.1 . .
N3 C15 C14 119.6(8) . .
N3 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
N4 C16 C17 121.6(8) . .
N4 C16 C13 115.7(7) . .
C17 C16 C13 122.7(7) . .
C16 C17 C18 119.5(8) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C19 C18 C17 117.5(8) . .
C19 C18 H18 121.2 . .
C17 C18 H18 121.2 . .
C18 C19 C20 119.5(8) . .
C18 C19 Cl2 121.5(7) . .
C20 C19 Cl2 119.1(7) . .
N4 C20 C19 123.0(9) . .
N4 C20 H20 118.5 . .
C19 C20 H20 118.5 . .
N5 C21 C22 117.7(7) . .
N5 C21 H21 121.2 . .
C22 C21 H21 121.2 . .
C23 C22 C21 123.2(7) . .
C23 C22 H22 118.4 . .
C21 C22 H22 118.4 . .
C22 C23 C24 116.1(7) . .
C22 C23 C26 122.0(6) . .
C24 C23 C26 121.7(6) . .
C25 C24 C23 119.4(8) . .
C25 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
N5 C25 C24 121.5(9) . .
N5 C25 H25 119.3 . .
C24 C25 H25 119.3 . .
N6 C26 C27 122.2(7) . .
N6 C26 C23 114.6(6) . .
C27 C26 C23 123.2(6) . .
C26 C27 C28 121.1(7) . .
C26 C27 H27 119.4 . .
C28 C27 H27 119.4 . .
C29 C28 C27 116.7(7) . .
C29 C28 H28 121.6 . .
C27 C28 H28 121.6 . .
C30 C29 C28 120.0(7) . .
C30 C29 Cl3 118.0(6) . .
C28 C29 Cl3 122.0(7) . .
N6 C30 C29 124.4(7) . .
N6 C30 H30 117.8 . .
C29 C30 H30 117.8 . .
C5 N1 C1 119.0(7) . .
C5 N1 H1A 120.5 . .
C1 N1 H1A 120.5 . .
C10 N2 C6 117.5(7) . .
C11 N3 C15 120.8(7) . .
C11 N3 H2A 100(6) . .
C15 N3 H2A 139(6) . .
C16 N4 C20 118.8(8) . .
C25 N5 C21 121.8(7) . .
C25 N5 H3A 113(5) . .
C21 N5 H3A 122(5) . .
C26 N6 C30 115.6(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O17 1.662(5) .
Mo1 O13 1.846(5) .
Mo1 O11 1.874(5) 2_666
Mo1 O6 1.906(5) .
Mo1 O10 1.968(6) .
Mo1 O2 2.476(7) .
Mo1 O1 2.486(7) .
Mo2 O19 1.661(5) .
Mo2 O20 1.819(6) .
Mo2 O8 1.879(5) .
Mo2 O12 1.923(6) .
Mo2 O9 1.985(5) .
Mo2 O1' 2.405(7) .
Mo3 O16 1.646(5) .
Mo3 O5 1.873(6) .
Mo3 O7 1.917(6) .
Mo3 O6 1.920(6) .
Mo3 O12 1.934(6) .
Mo3 O1' 2.459(7) .
Mo3 O1 2.506(7) .
Mo4 O18 1.667(5) .
Mo4 O3 1.850(5) .
Mo4 O7 1.866(5) .
Mo4 O8 1.929(5) 2_666
Mo4 O13 1.946(5) .
Mo4 O1 2.453(7) .
Mo4 O2' 2.455(7) .
Mo5 O15 1.650(5) .
Mo5 O4 1.875(6) .
Mo5 O5 1.900(6) .
Mo5 O11 1.906(5) .
Mo5 O20 1.993(6) .
Mo5 O2 2.491(7) 2_666
Mo5 O1' 2.500(7) .
Mo6 O14 1.664(5) .
Mo6 O10 1.842(5) .
Mo6 O9 1.845(5) .
Mo6 O4 1.931(5) 2_666
Mo6 O3 1.949(5) 2_666
Mo6 O2 2.432(7) .
Mo6 O2' 2.518(7) 2_666
P1 O2' 1.496(7) 2_666
P1 O2' 1.496(7) .
P1 O1 1.515(7) 2_666
P1 O1 1.515(7) .
P1 O2 1.552(7) .
P1 O2 1.552(7) 2_666
P1 O1' 1.572(7) .
P1 O1' 1.572(7) 2_666
O1 O2' 1.660(10) .
O1 O2 1.802(10) .
O1' O2' 1.775(10) 2_666
O2 O2' 1.717(10) 2_666
O2 Mo5 2.491(7) 2_666
O2' O2 1.717(10) 2_666
O2' O1' 1.775(10) 2_666
O2' Mo6 2.518(7) 2_666
O3 Mo6 1.949(5) 2_666
O4 Mo6 1.931(5) 2_666
O8 Mo4 1.929(5) 2_666
O11 Mo1 1.874(5) 2_666
C1 N1 1.348(11) .
C1 C2 1.361(12) .
C1 H1 0.9300 .
C2 C3 1.391(11) .
C2 H2 0.9300 .
C3 C4 1.391(11) .
C3 C6 1.511(11) .
C4 C5 1.377(11) .
C4 H4 0.9300 .
C5 N1 1.318(10) .
C5 H5 0.9300 .
C6 N2 1.326(10) .
C6 C7 1.397(11) .
C7 C8 1.386(13) .
C7 H7 0.9300 .
C8 C9 1.387(12) .
C8 H8 0.9300 .
C9 C10 1.349(11) .
C9 Cl1 1.738(8) .
C10 N2 1.321(10) .
C10 H10 0.9300 .
C11 N3 1.327(11) .
C11 C12 1.376(11) .
C11 H11 0.9300 .
C12 C13 1.396(10) .
C12 H12 0.9300 .
C13 C14 1.389(11) .
C13 C16 1.476(10) .
C14 C15 1.363(11) .
C14 H14 0.9300 .
C15 N3 1.352(11) .
C15 H15 0.9300 .
C16 N4 1.293(11) .
C16 C17 1.393(11) .
C17 C18 1.396(12) .
C17 H17 0.9300 .
C18 C19 1.337(12) .
C18 H18 0.9300 .
C19 C20 1.377(12) .
C19 Cl2 1.746(9) .
C20 N4 1.326(12) .
C20 H20 0.9300 .
C21 N5 1.329(10) .
C21 C22 1.373(10) .
C21 H21 0.9300 .
C22 C23 1.361(9) .
C22 H22 0.9300 .
C23 C24 1.389(11) .
C23 C26 1.477(9) .
C24 C25 1.368(12) .
C24 H24 0.9300 .
C25 N5 1.308(11) .
C25 H25 0.9300 .
C26 N6 1.349(9) .
C26 C27 1.351(10) .
C27 C28 1.391(10) .
C27 H27 0.9300 .
C28 C29 1.352(11) .
C28 H28 0.9300 .
C29 C30 1.351(12) .
C29 Cl3 1.734(7) .
C30 N6 1.350(10) .
C30 H30 0.9300 .
N1 H1A 0.8600 .
N3 H2A 0.76(7) .
N5 H3A 0.83(7) .
