#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:26:43 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179631 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/95/4509565.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_4509565
loop_
_publ_author_name
'Meng, Jing-Xin'
'Lu, Ying'
'Li, Yang-Guang'
'Fu, Hai'
'Wang, En-Bo'
_publ_section_title
;
 Base-Directed Self-Assembly of Octamolybdate-Based Frameworks Decorated
 by Flexible N-Containing Ligands
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4116
_journal_paper_doi               10.1021/cg900352e
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C28 H34 Mo8 N8 O27'
_chemical_formula_weight         1682.15
_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                90.99(3)
_cell_angle_beta                 92.74(3)
_cell_angle_gamma                97.36(3)
_cell_formula_units_Z            2
_cell_length_a                   11.505(2)
_cell_length_b                   13.023(3)
_cell_length_c                   15.556(3)
_cell_measurement_reflns_used    18302
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.03
_cell_volume                     2308.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18302
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.199
_exptl_absorpt_correction_T_max  0.603
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0456
_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)+(0.0493P)²+2.9751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                6121
_reflns_number_total             8115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900352esup3.cif
_cod_data_source_block           291a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509565
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 0.08332(5) -0.13510(5) -0.12228(4) 0.02304(15) Uani 1 1 d .
Mo2 Mo 0.06386(5) 0.10157(4) -0.06637(4) 0.02006(15) Uani 1 1 d .
Mo3 Mo 0.19897(5) 0.18634(5) 0.12980(4) 0.02437(16) Uani 1 1 d .
Mo4 Mo 0.21695(5) -0.05081(4) 0.07021(4) 0.02226(15) Uani 1 1 d .
Mo5 Mo 0.05038(5) 0.41365(4) 0.57611(4) 0.02465(16) Uani 1 1 d .
Mo6 Mo -0.04999(5) 0.34827(5) 0.36418(4) 0.02504(16) Uani 1 1 d .
Mo7 Mo 0.22708(6) 0.60755(5) 0.47293(5) 0.03198(18) Uani 1 1 d .
Mo8 Mo 0.23029(5) 0.36836(5) 0.41163(4) 0.03212(17) Uani 1 1 d .
O1 O 0.3280(4) -0.1085(4) 0.0320(3) 0.0339(12) Uani 1 1 d .
O2 O 0.2946(4) 0.2974(4) 0.1314(4) 0.0369(13) Uani 1 1 d .
O3 O 0.1963(4) -0.2081(4) -0.1201(3) 0.0343(12) Uani 1 1 d .
O4 O -0.0496(4) -0.2362(4) -0.1231(3) 0.0275(11) Uani 1 1 d .
O5 O 0.2902(4) 0.0883(4) 0.0820(3) 0.0268(11) Uani 1 1 d .
O6 O 0.1689(4) -0.0038(3) -0.0691(3) 0.0237(10) Uani 1 1 d .
O7 O 0.0612(4) 0.0403(3) 0.0753(3) 0.0203(10) Uani 1 1 d .
O8 O 0.0796(4) -0.1472(3) 0.0252(3) 0.0228(10) Uani 1 1 d .
O9 O 0.1994(4) 0.1467(4) 0.2334(3) 0.0350(12) Uani 1 1 d .
O10 O 0.0771(4) -0.0876(4) -0.2235(3) 0.0327(12) Uani 1 1 d .
O11 O 0.2123(4) -0.0830(4) 0.1755(3) 0.0322(12) Uani 1 1 d .
O12 O 0.1618(4) 0.1989(3) -0.0169(3) 0.0271(11) Uani 1 1 d .
O13 O 0.0529(4) 0.1322(4) -0.1711(3) 0.0316(12) Uani 1 1 d .
O14 O -0.1563(5) 0.2459(4) 0.3486(4) 0.0432(15) Uani 1 1 d .
O15 O 0.3227(5) 0.6923(5) 0.5326(4) 0.0528(17) Uani 1 1 d .
O16 O 0.3235(5) 0.2799(5) 0.4302(4) 0.0536(17) Uani 1 1 d .
O17 O 0.0752(4) 0.4769(3) 0.4370(3) 0.0230(10) Uani 1 1 d .
O18 O 0.3045(4) 0.4888(4) 0.4752(4) 0.0394(13) Uani 1 1 d .
O19 O -0.0270(5) 0.3953(4) 0.2643(3) 0.0417(14) Uani 1 1 d .
O20 O 0.2402(5) 0.6442(5) 0.3701(4) 0.0509(16) Uani 1 1 d .
O21 O 0.0230(5) 0.3794(4) 0.6791(3) 0.0410(14) Uani 1 1 d .
O22 O 0.0852(4) 0.2821(4) 0.3872(3) 0.0287(11) Uani 1 1 d .
O23 O 0.1601(4) 0.3430(4) 0.5471(3) 0.0357(12) Uani 1 1 d .
O24 O 0.2546(5) 0.4130(5) 0.3120(4) 0.0482(16) Uani 1 1 d .
O25 O -0.1487(4) 0.4550(4) 0.4020(3) 0.0283(11) Uani 1 1 d .
O26 O -0.0770(4) 0.3332(3) 0.5106(3) 0.0280(11) Uani 1 1 d .
N1 N 0.5576(6) 0.3561(5) 0.1808(4) 0.0392(16) Uani 1 1 d .
N2 N 0.5799(5) 0.4869(4) 0.2733(4) 0.0311(14) Uani 1 1 d .
N3 N 0.5594(5) 1.0456(5) 0.2323(4) 0.0289(14) Uani 1 1 d .
N4 N 0.5974(5) 1.1696(5) 0.3269(4) 0.0328(15) Uani 1 1 d .
N5 N 0.9340(7) 0.0093(6) 0.6553(5) 0.0501(19) Uani 1 1 d .
N6 N 0.8272(6) 0.0034(5) 0.5372(5) 0.0470(18) Uani 1 1 d .
N7 N 0.1210(9) 0.5694(6) 0.1840(6) 0.070(3) Uani 1 1 d .
N8 N 0.1943(7) 0.5327(5) 0.0649(5) 0.052(2) Uani 1 1 d .
C1 C 0.5002(8) 0.4176(6) 0.2314(5) 0.043(2) Uani 1 1 d .
H1A H 0.4193 0.4123 0.2361 0.051 Uiso 1 1 calc R
C2 C 0.6741(7) 0.3890(6) 0.1922(6) 0.043(2) Uani 1 1 d .
H2A H 0.7333 0.3597 0.1659 0.052 Uiso 1 1 calc R
C3 C 0.6898(7) 0.4677(7) 0.2455(6) 0.043(2) Uani 1 1 d .
H3A H 0.7617 0.5052 0.2625 0.052 Uiso 1 1 calc R
C4 C 0.5570(8) 0.5670(6) 0.3330(5) 0.043(2) Uani 1 1 d .
H4A H 0.6151 0.5721 0.3808 0.052 Uiso 1 1 calc R
H4B H 0.4804 0.5485 0.3559 0.052 Uiso 1 1 calc R
C5 C 0.5608(7) 0.6706(6) 0.2906(5) 0.0342(18) Uani 1 1 d .
C6 C 0.6680(7) 0.7335(6) 0.2835(6) 0.044(2) Uani 1 1 d .
H6A H 0.7370 0.7115 0.3054 0.053 Uiso 1 1 calc R
C7 C 0.6717(7) 0.8280(6) 0.2442(5) 0.0378(19) Uani 1 1 d .
H7A H 0.7429 0.8700 0.2407 0.045 Uiso 1 1 calc R
C8 C 0.5695(6) 0.8603(5) 0.2099(5) 0.0268(16) Uani 1 1 d .
C9 C 0.4638(6) 0.7982(6) 0.2160(5) 0.0353(18) Uani 1 1 d .
H9A H 0.3951 0.8194 0.1926 0.042 Uiso 1 1 calc R
C10 C 0.4601(7) 0.7057(6) 0.2563(5) 0.0384(19) Uani 1 1 d .
H10A H 0.3881 0.6651 0.2610 0.046 Uiso 1 1 calc R
C11 C 0.5735(7) 0.9646(6) 0.1685(5) 0.0346(18) Uani 1 1 d .
H11A H 0.6479 0.9811 0.1419 0.041 Uiso 1 1 calc R
H11B H 0.5114 0.9619 0.1238 0.041 Uiso 1 1 calc R
C12 C 0.6459(6) 1.1087(6) 0.2724(5) 0.0339(18) Uani 1 1 d .
H12A H 0.7256 1.1103 0.2641 0.041 Uiso 1 1 calc R
C13 C 0.4798(6) 1.1449(6) 0.3203(5) 0.0354(18) Uani 1 1 d .
H13A H 0.4258 1.1764 0.3508 0.042 Uiso 1 1 calc R
C14 C 0.4542(6) 1.0678(6) 0.2627(5) 0.0340(18) Uani 1 1 d .
H14A H 0.3798 1.0349 0.2460 0.041 Uiso 1 1 calc R
C15 C 0.8552(8) -0.0485(7) 0.6054(6) 0.053(2) Uani 1 1 d .
H15A H 0.8238 -0.1161 0.6166 0.063 Uiso 1 1 calc R
C16 C 0.9548(9) 0.1038(8) 0.6196(7) 0.064(3) Uani 1 1 d .
H16A H 1.0050 0.1603 0.6423 0.077 Uiso 1 1 calc R
C17 C 0.8904(10) 0.1008(7) 0.5462(7) 0.063(3) Uani 1 1 d .
H17A H 0.8882 0.1546 0.5079 0.076 Uiso 1 1 calc R
C18 C 0.7375(9) -0.0353(8) 0.4685(6) 0.061(3) Uani 1 1 d .
H18A H 0.7376 -0.1094 0.4608 0.074 Uiso 1 1 calc R
H18B H 0.7595 -0.0031 0.4149 0.074 Uiso 1 1 calc R
C19 C 0.6142(8) -0.0147(7) 0.4866(5) 0.043(2) Uani 1 1 d .
C20 C 0.5904(9) 0.0696(8) 0.5344(6) 0.056(3) Uani 1 1 d .
H20A H 0.6514 0.1168 0.5582 0.067 Uiso 1 1 calc R
C21 C 0.5233(8) -0.0830(7) 0.4535(6) 0.046(2) Uani 1 1 d .
H21A H 0.5390 -0.1403 0.4218 0.055 Uiso 1 1 calc R
C22 C 0.1568(10) 0.4963(8) 0.1381(7) 0.066(3) Uani 1 1 d .
H22A H 0.1561 0.4280 0.1548 0.079 Uiso 1 1 calc R
C23 C 0.1278(9) 0.6562(7) 0.1380(7) 0.058(3) Uani 1 1 d .
H23A H 0.1060 0.7195 0.1552 0.070 Uiso 1 1 calc R
C24 C 0.1711(11) 0.6345(7) 0.0642(7) 0.072(3) Uani 1 1 d .
H24A H 0.1840 0.6798 0.0191 0.086 Uiso 1 1 calc R
C25 C 0.2429(9) 0.4769(7) -0.0018(6) 0.058(3) Uani 1 1 d .
H25A H 0.2156 0.5007 -0.0570 0.069 Uiso 1 1 calc R
H25B H 0.2126 0.4041 0.0016 0.069 Uiso 1 1 calc R
C26 C 0.3785(9) 0.4873(7) 0.0010(6) 0.051(2) Uani 1 1 d .
C27 C 0.4315(10) 0.4168(7) -0.0415(7) 0.059(3) Uani 1 1 d .
H27A H 0.3861 0.3615 -0.0705 0.071 Uiso 1 1 calc R
C28 C 0.5552(10) 0.4256(8) -0.0427(6) 0.060(3) Uani 1 1 d .
H28A H 0.5918 0.3755 -0.0703 0.072 Uiso 1 1 calc R
OW1 O 0.5153(5) 0.1939(5) 0.0692(5) 0.063(2) 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'
Mo Mo -1.6832 0.6857 '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'
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'
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
O10 Mo1 O3 105.5(3) . .
O10 Mo1 O4 103.0(2) . .
O3 Mo1 O4 102.6(2) . .
O10 Mo1 O6 94.4(2) . .
O3 Mo1 O6 98.8(2) . .
O4 Mo1 O6 147.46(19) . .
O10 Mo1 O8 161.8(2) . .
O3 Mo1 O8 88.7(2) . .
O4 Mo1 O8 84.37(19) . .
O6 Mo1 O8 71.81(17) . .
O10 Mo1 O7 93.2(2) . 2
O3 Mo1 O7 160.6(2) . 2
O4 Mo1 O7 77.67(17) . 2
O6 Mo1 O7 74.10(16) . 2
O8 Mo1 O7 71.95(16) . 2
O13 Mo2 O12 106.0(2) . .
O13 Mo2 O6 101.6(2) . .
O12 Mo2 O6 97.4(2) . .
O13 Mo2 O8 100.8(2) . 2
O12 Mo2 O8 97.2(2) . 2
O6 Mo2 O8 148.64(19) . 2
O13 Mo2 O7 97.0(2) . 2
O12 Mo2 O7 157.0(2) . 2
O6 Mo2 O7 78.66(17) . 2
O8 Mo2 O7 77.05(17) 2 2
O13 Mo2 O7 172.65(19) . .
O12 Mo2 O7 81.33(19) . .
O6 Mo2 O7 77.31(18) . .
O8 Mo2 O7 77.69(17) 2 .
O7 Mo2 O7 75.65(17) 2 .
O13 Mo2 Mo4 88.66(17) . 2
O12 Mo2 Mo4 132.82(16) . 2
O6 Mo2 Mo4 123.76(13) . 2
O8 Mo2 Mo4 35.58(12) 2 2
O7 Mo2 Mo4 45.12(12) 2 2
O7 Mo2 Mo4 86.00(10) . 2
O2 Mo3 O9 105.1(3) . .
O2 Mo3 O4 102.8(2) . 2
O9 Mo3 O4 99.0(2) . 2
O2 Mo3 O5 101.8(2) . .
O9 Mo3 O5 99.1(2) . .
O4 Mo3 O5 144.25(19) 2 .
O2 Mo3 O12 90.8(2) . .
O9 Mo3 O12 164.0(2) . .
O4 Mo3 O12 77.12(19) 2 .
O5 Mo3 O12 76.99(19) . .
O2 Mo3 O7 160.3(2) . .
O9 Mo3 O7 94.6(2) . .
O4 Mo3 O7 74.76(17) 2 .
O5 Mo3 O7 73.32(16) . .
O12 Mo3 O7 69.49(15) . .
O1 Mo4 O11 105.1(3) . .
O1 Mo4 O5 100.3(2) . .
O11 Mo4 O5 100.0(2) . .
O1 Mo4 O8 100.9(2) . .
O11 Mo4 O8 98.1(2) . .
O5 Mo4 O8 147.3(2) . .
O1 Mo4 O7 161.1(2) . .
O11 Mo4 O7 93.8(2) . .
O5 Mo4 O7 77.34(18) . .
O8 Mo4 O7 74.54(17) . .
O1 Mo4 O6 89.1(2) . .
O11 Mo4 O6 164.2(2) . .
O5 Mo4 O6 83.93(19) . .
O8 Mo4 O6 71.82(17) . .
O7 Mo4 O6 72.02(16) . .
O1 Mo4 Mo2 135.88(16) . 2
O11 Mo4 Mo2 85.31(16) . 2
O5 Mo4 Mo2 120.28(15) . 2
O8 Mo4 Mo2 35.08(13) . 2
O7 Mo4 Mo2 42.96(10) . 2
O6 Mo4 Mo2 79.51(11) . 2
O21 Mo5 O23 104.9(3) . .
O21 Mo5 O26 102.5(2) . .
O23 Mo5 O26 97.3(2) . .
O21 Mo5 O25 99.9(2) . 2_566
O23 Mo5 O25 97.2(2) . 2_566
O26 Mo5 O25 149.1(2) . 2_566
O21 Mo5 O17 97.3(2) . 2_566
O23 Mo5 O17 157.8(2) . 2_566
O26 Mo5 O17 78.34(19) . 2_566
O25 Mo5 O17 77.91(18) 2_566 2_566
O21 Mo5 O17 173.3(2) . .
O23 Mo5 O17 81.6(2) . .
O26 Mo5 O17 77.80(17) . .
O25 Mo5 O17 77.50(18) 2_566 .
O17 Mo5 O17 76.14(18) 2_566 .
O14 Mo6 O19 104.9(3) . .
O14 Mo6 O22 102.0(3) . .
O19 Mo6 O22 102.2(3) . .
O14 Mo6 O25 99.2(2) . .
O19 Mo6 O25 96.5(2) . .
O22 Mo6 O25 146.9(2) . .
O14 Mo6 O17 158.7(2) . .
O19 Mo6 O17 95.8(2) . .
O22 Mo6 O17 77.78(18) . .
O25 Mo6 O17 73.34(17) . .
O14 Mo6 O26 87.3(2) . .
O19 Mo6 O26 163.9(2) . .
O22 Mo6 O26 85.1(2) . .
O25 Mo6 O26 70.81(19) . .
O17 Mo6 O26 71.44(16) . .
O20 Mo7 O15 105.9(3) . .
O20 Mo7 O18 102.0(3) . .
O15 Mo7 O18 101.3(3) . .
O20 Mo7 O26 95.6(3) . 2_566
O15 Mo7 O26 100.7(2) . 2_566
O18 Mo7 O26 146.8(2) . 2_566
O20 Mo7 O25 161.9(2) . 2_566
O15 Mo7 O25 89.0(2) . 2_566
O18 Mo7 O25 84.6(2) . 2_566
O26 Mo7 O25 71.20(18) 2_566 2_566
O20 Mo7 O17 93.1(2) . .
O15 Mo7 O17 160.6(2) . .
O18 Mo7 O17 77.87(19) . .
O26 Mo7 O17 73.15(17) 2_566 .
O25 Mo7 O17 71.59(16) 2_566 .
O24 Mo8 O16 106.6(3) . .
O24 Mo8 O22 99.1(2) . .
O16 Mo8 O22 101.8(2) . .
O24 Mo8 O18 97.4(3) . .
O16 Mo8 O18 103.3(3) . .
O22 Mo8 O18 144.5(2) . .
O24 Mo8 O23 163.4(3) . .
O16 Mo8 O23 90.0(3) . .
O22 Mo8 O23 77.9(2) . .
O18 Mo8 O23 77.3(2) . .
O24 Mo8 O17 94.3(2) . .
O16 Mo8 O17 159.1(3) . .
O22 Mo8 O17 73.84(17) . .
O18 Mo8 O17 73.74(18) . .
O23 Mo8 O17 69.07(17) . .
Mo1 O4 Mo3 116.4(2) . 2
Mo4 O5 Mo3 116.5(2) . .
Mo2 O6 Mo1 109.6(2) . .
Mo2 O6 Mo4 109.9(2) . .
Mo1 O6 Mo4 103.23(19) . .
Mo2 O7 Mo4 91.93(16) 2 .
Mo2 O7 Mo1 91.03(15) 2 2
Mo4 O7 Mo1 163.6(2) . 2
Mo2 O7 Mo2 104.35(17) 2 .
Mo4 O7 Mo2 98.05(17) . .
Mo1 O7 Mo2 96.82(16) 2 .
Mo2 O7 Mo3 163.1(2) 2 .
Mo4 O7 Mo3 87.14(14) . .
Mo1 O7 Mo3 85.38(14) 2 .
Mo2 O7 Mo3 92.47(15) . .
Mo2 O8 Mo4 109.3(2) 2 .
Mo2 O8 Mo1 110.5(2) 2 .
Mo4 O8 Mo1 104.7(2) . .
Mo2 O12 Mo3 116.7(2) . .
Mo5 O17 Mo6 92.23(17) 2_566 .
Mo5 O17 Mo7 91.94(16) 2_566 .
Mo6 O17 Mo7 163.5(2) . .
Mo5 O17 Mo5 103.86(18) 2_566 .
Mo6 O17 Mo5 97.38(16) . .
Mo7 O17 Mo5 97.12(17) . .
Mo5 O17 Mo8 164.1(2) 2_566 .
Mo6 O17 Mo8 85.97(14) . .
Mo7 O17 Mo8 85.65(14) . .
Mo5 O17 Mo8 92.05(17) . .
Mo7 O18 Mo8 117.3(3) . .
Mo6 O22 Mo8 117.5(2) . .
Mo5 O23 Mo8 117.3(3) . .
Mo5 O25 Mo6 109.6(2) 2_566 .
Mo5 O25 Mo7 110.7(2) 2_566 2_566
Mo6 O25 Mo7 104.8(2) . 2_566
Mo5 O26 Mo7 110.0(2) . 2_566
Mo5 O26 Mo6 110.4(2) . .
Mo7 O26 Mo6 103.9(2) 2_566 .
C2 N1 C1 107.5(6) . .
C1 N2 C3 106.2(7) . .
C1 N2 C4 126.7(7) . .
C3 N2 C4 127.1(7) . .
C12 N3 C14 108.3(6) . .
C12 N3 C11 125.8(6) . .
C14 N3 C11 125.9(6) . .
C12 N4 C13 108.9(6) . .
C15 N5 C16 108.0(8) . .
C15 N6 C17 106.9(8) . .
C15 N6 C18 125.2(8) . .
C17 N6 C18 127.8(8) . .
C22 N7 C23 108.8(8) . .
C22 N8 C24 105.3(8) . .
C22 N8 C25 126.9(8) . .
C24 N8 C25 127.6(8) . .
N2 C1 N1 108.4(7) . .
N2 C1 H1A 125.8 . .
N1 C1 H1A 125.8 . .
C3 C2 N1 109.2(8) . .
C3 C2 H2A 125.4 . .
N1 C2 H2A 125.4 . .
C2 C3 N2 108.6(7) . .
C2 C3 H3A 125.7 . .
N2 C3 H3A 125.7 . .
N2 C4 C5 111.6(7) . .
N2 C4 H4A 109.3 . .
C5 C4 H4A 109.3 . .
N2 C4 H4B 109.3 . .
C5 C4 H4B 109.3 . .
H4A C4 H4B 108.0 . .
C10 C5 C6 118.0(8) . .
C10 C5 C4 121.6(7) . .
C6 C5 C4 120.3(7) . .
C7 C6 C5 120.4(8) . .
C7 C6 H6A 119.8 . .
C5 C6 H6A 119.8 . .
C6 C7 C8 120.1(7) . .
C6 C7 H7A 119.9 . .
C8 C7 H7A 119.9 . .
C9 C8 C7 119.8(7) . .
C9 C8 C11 120.2(7) . .
C7 C8 C11 120.0(6) . .
C10 C9 C8 120.0(7) . .
C10 C9 H9A 120.0 . .
C8 C9 H9A 120.0 . .
C9 C10 C5 121.7(7) . .
C9 C10 H10A 119.2 . .
C5 C10 H10A 119.2 . .
N3 C11 C8 110.9(6) . .
N3 C11 H11A 109.5 . .
C8 C11 H11A 109.5 . .
N3 C11 H11B 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 108.0 . .
N3 C12 N4 107.6(7) . .
N3 C12 H12A 126.2 . .
N4 C12 H12A 126.2 . .
C14 C13 N4 108.3(7) . .
C14 C13 H13A 125.9 . .
N4 C13 H13A 125.9 . .
C13 C14 N3 106.9(6) . .
C13 C14 H14A 126.5 . .
N3 C14 H14A 126.5 . .
N6 C15 N5 109.9(7) . .
N6 C15 H15A 125.0 . .
N5 C15 H15A 125.0 . .
C17 C16 N5 107.6(8) . .
C17 C16 H16A 126.2 . .
N5 C16 H16A 126.2 . .
C16 C17 N6 107.5(9) . .
C16 C17 H17A 126.2 . .
N6 C17 H17A 126.2 . .
N6 C18 C19 114.1(8) . .
N6 C18 H18A 108.7 . .
C19 C18 H18A 108.7 . .
N6 C18 H18B 108.7 . .
C19 C18 H18B 108.7 . .
H18A C18 H18B 107.6 . .
C21 C19 C20 118.9(8) . .
C21 C19 C18 117.8(8) . .
C20 C19 C18 123.3(8) . .
C21 C20 C19 119.4(8) 2_656 .
C21 C20 H20A 120.3 2_656 .
C19 C20 H20A 120.3 . .
C19 C21 C20 121.7(8) . 2_656
C19 C21 H21A 119.1 . .
C20 C21 H21A 119.1 2_656 .
N7 C22 N8 110.3(9) . .
N7 C22 H22A 124.9 . .
N8 C22 H22A 124.9 . .
C24 C23 N7 106.8(8) . .
C24 C23 H23A 126.6 . .
N7 C23 H23A 126.6 . .
C23 C24 N8 108.5(8) . .
C23 C24 H24A 125.7 . .
N8 C24 H24A 125.7 . .
N8 C25 C26 115.2(8) . .
N8 C25 H25A 108.5 . .
C26 C25 H25A 108.5 . .
N8 C25 H25B 108.5 . .
C26 C25 H25B 108.5 . .
H25A C25 H25B 107.5 . .
C27 C26 C28 120.8(10) . 2_665
C27 C26 C25 119.4(9) . .
C28 C26 C25 119.6(9) 2_665 .
C26 C27 C28 121.0(10) . .
C26 C27 H27A 119.5 . .
C28 C27 H27A 119.5 . .
C26 C28 C27 118.1(9) 2_665 .
C26 C28 H28A 120.9 2_665 .
C27 C28 H28A 120.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O10 1.704(5) .
Mo1 O3 1.704(5) .
Mo1 O4 1.885(5) .
Mo1 O6 2.005(4) .
Mo1 O8 2.305(5) .
Mo1 O7 2.331(4) 2
Mo2 O13 1.686(5) .
Mo2 O12 1.728(4) .
Mo2 O6 1.942(5) .
Mo2 O8 1.956(5) 2
Mo2 O7 2.189(4) 2
Mo2 O7 2.357(5) .
Mo2 Mo4 3.2112(10) 2
Mo3 O2 1.700(5) .
Mo3 O9 1.701(5) .
Mo3 O4 1.913(5) 2
Mo3 O5 1.916(5) .
Mo3 O12 2.314(5) .
Mo3 O7 2.427(4) .
Mo4 O1 1.689(5) .
Mo4 O11 1.700(5) .
Mo4 O5 1.899(4) .
Mo4 O8 1.980(4) .
Mo4 O7 2.276(4) .
Mo4 O6 2.323(5) .
Mo4 Mo2 3.2112(10) 2
Mo5 O21 1.703(5) .
Mo5 O23 1.727(5) .
Mo5 O26 1.927(5) .
Mo5 O25 1.942(5) 2_566
Mo5 O17 2.161(5) 2_566
Mo5 O17 2.345(5) .
Mo6 O14 1.695(5) .
Mo6 O19 1.700(6) .
Mo6 O22 1.895(5) .
Mo6 O25 2.002(5) .
Mo6 O17 2.307(4) .
Mo6 O26 2.321(5) .
Mo7 O20 1.685(6) .
Mo7 O15 1.687(5) .
Mo7 O18 1.881(5) .
Mo7 O26 2.005(5) 2_566
Mo7 O25 2.301(5) 2_566
Mo7 O17 2.318(4) .
Mo8 O24 1.687(6) .
Mo8 O16 1.691(6) .
Mo8 O22 1.907(5) .
Mo8 O18 1.921(5) .
Mo8 O23 2.306(6) .
Mo8 O17 2.456(5) .
O4 Mo3 1.913(5) 2
O7 Mo2 2.189(4) 2
O7 Mo1 2.331(4) 2
O8 Mo2 1.956(5) 2
O17 Mo5 2.161(5) 2_566
O25 Mo5 1.942(4) 2_566
O25 Mo7 2.301(5) 2_566
O26 Mo7 2.005(5) 2_566
N1 C2 1.356(10) .
N1 C1 1.365(11) .
N2 C1 1.338(9) .
N2 C3 1.406(10) .
N2 C4 1.443(9) .
N3 C12 1.330(9) .
N3 C14 1.382(9) .
N3 C11 1.465(9) .
N4 C12 1.340(10) .
N4 C13 1.349(9) .
N5 C15 1.316(11) .
N5 C16 1.356(12) .
N6 C15 1.316(11) .
N6 C17 1.380(11) .
N6 C18 1.485(11) .
N7 C22 1.301(12) .
N7 C23 1.344(12) .
N8 C22 1.312(11) .
N8 C24 1.385(11) .
N8 C25 1.432(11) .
C1 H1A 0.9300 .
C2 C3 1.296(11) .
C2 H2A 0.9300 .
C3 H3A 0.9300 .
C4 C5 1.509(11) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C10 1.386(11) .
C5 C6 1.400(11) .
C6 C7 1.380(11) .
C6 H6A 0.9300 .
C7 C8 1.384(10) .
C7 H7A 0.9300 .
C8 C9 1.380(10) .
C8 C11 1.509(10) .
C9 C10 1.365(11) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9300 .
C13 C14 1.329(11) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C17 1.328(14) .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C18 C19 1.515(13) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C21 1.358(12) .
C19 C20 1.379(13) .
C20 C21 1.364(13) 2_656
C20 H20A 0.9300 .
C21 C20 1.364(13) 2_656
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C23 C24 1.314(13) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 C26 1.547(13) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.346(13) .
C26 C28 1.413(12) 2_665
C27 C28 1.414(14) .
C27 H27A 0.9300 .
C28 C26 1.413(12) 2_665
C28 H28A 0.9300 .
