#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:17:34 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179622 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/86/4508674.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_4508674
loop_
_publ_author_name
'Zhu, Yi'
'Xiao, Zicheng'
'Ge, Ning'
'Wang, Na'
'Wei, Yongge'
'Wang, Yuan'
_publ_section_title
;
 Naphthyl Amines as Novel Organoimido Ligands for Design of POM-Based
 Organic−Inorganic Hybrids:  Synthesis, Structural
 Characterization, and Supramolecular Assembly of (Bu4N)2[Mo6O18N(Naph-1)]
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1620
_journal_paper_doi               10.1021/cg0600694
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C42 H79 Mo6 N3 O18'
_chemical_formula_weight         1489.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.840(3)
_cell_length_b                   22.688(5)
_cell_length_c                   19.722(4)
_cell_measurement_reflns_used    34192
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.31
_cell_volume                     5561(2)
_computing_cell_refinement       'Rigaku RAPID AUTO'
_computing_data_collection       'Rigaku RAPID AUTO'
_computing_data_reduction        'Rigaku RAPID AUTO'
_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      296(2)
_diffrn_detector_area_resol_mean '100x100 micron'
_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_detector       'Imaging Plate'
_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  0.0565
_diffrn_reflns_av_sigmaI/netI    0.1779
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34192
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  0.7700
_exptl_absorpt_correction_T_min  0.6824
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.635
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         9761
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      0.636
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0352
_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)+(0.0127P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                3464
_reflns_number_total             9761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0600694sup1.cif
_cod_data_source_block           test
_cod_original_sg_symbol_H-M      'P 2~1~/c'
_cod_database_code               4508674
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.25722(5) 0.45429(3) 0.29845(3) 0.0836(2) Uani 1 1 d . A .
Mo2 Mo 0.41191(5) 0.37249(2) 0.13264(3) 0.06330(18) Uani 1 1 d . B .
Mo3 Mo 0.40384(5) 0.33745(2) 0.29358(3) 0.07182(19) Uani 1 1 d . A .
Mo4 Mo 0.48868(5) 0.46815(2) 0.26053(3) 0.07445(19) Uani 1 1 d . A .
Mo5 Mo 0.26496(6) 0.48938(2) 0.13928(3) 0.0839(2) Uani 1 1 d . A .
Mo6 Mo 0.18100(5) 0.35916(3) 0.17291(3) 0.0781(2) Uani 1 1 d . A .
O1 O 0.3322(3) 0.41417(13) 0.21623(17) 0.0504(9) Uani 1 1 d . . .
O2 O 0.4698(3) 0.34189(15) 0.07364(19) 0.0842(14) Uani 1 1 d . . .
O3 O 0.4562(3) 0.28356(16) 0.3494(2) 0.1028(16) Uani 1 1 d . . .
O4 O 0.6031(3) 0.50686(18) 0.2911(2) 0.1022(16) Uani 1 1 d . . .
O5 O 0.2164(4) 0.54341(18) 0.0822(2) 0.1231(17) Uani 1 1 d . . .
N1A N 0.2011(5) 0.4850(2) 0.3597(3) 0.125(2) Uani 0.50 1 d PD . .
O6B O 0.2011(5) 0.4850(2) 0.3597(3) 0.125(2) Uani 0.50 1 d P . .
N1B N 0.0698(4) 0.3192(2) 0.1422(2) 0.1107(18) Uani 0.50 1 d PD . .
O6A O 0.0698(4) 0.3192(2) 0.1422(2) 0.1107(18) Uani 0.50 1 d P . .
O7 O 0.2734(3) 0.33555(15) 0.11445(18) 0.0687(11) Uani 1 1 d . . .
O8 O 0.4520(3) 0.31957(14) 0.21089(18) 0.0696(12) Uani 1 1 d . . .
O9 O 0.3389(3) 0.43989(15) 0.08590(17) 0.0727(12) Uani 1 1 d . . .
O10 O 0.5193(3) 0.42377(14) 0.18253(18) 0.0667(11) Uani 1 1 d . . .
O11 O 0.2662(3) 0.30895(15) 0.24440(18) 0.0732(12) Uani 1 1 d . . .
O12 O 0.3307(3) 0.38705(16) 0.34648(17) 0.0780(12) Uani 1 1 d . . .
O13 O 0.5161(3) 0.39695(15) 0.31251(18) 0.0712(12) Uani 1 1 d . . .
O14 O 0.4037(3) 0.51774(14) 0.18839(19) 0.0755(13) Uani 1 1 d . . .
O15 O 0.3986(3) 0.49266(15) 0.31855(18) 0.0744(12) Uani 1 1 d . . .
O16 O 0.2164(3) 0.50876(16) 0.2204(2) 0.0899(14) Uani 1 1 d . . .
O17 O 0.1531(3) 0.43047(17) 0.1195(2) 0.0840(13) Uani 1 1 d . . .
O18 O 0.1467(3) 0.40196(17) 0.2486(2) 0.0900(14) Uani 1 1 d . . .
N2 N 0.5727(5) 0.6578(2) 0.4089(3) 0.0834(16) Uani 1 1 d . . .
C11 C 0.5287(5) 0.6060(2) 0.4428(3) 0.082(2) Uani 1 1 d . . .
H11A H 0.5025 0.5765 0.4070 0.098 Uiso 1 1 calc R . .
H11B H 0.5881 0.5885 0.4773 0.098 Uiso 1 1 calc R . .
C12 C 0.4407(5) 0.6191(3) 0.4778(3) 0.095(2) Uani 1 1 d . . .
H12A H 0.3802 0.6363 0.4440 0.114 Uiso 1 1 calc R . .
H12B H 0.4661 0.6477 0.5149 0.114 Uiso 1 1 calc R . .
C13 C 0.4045(6) 0.5643(3) 0.5081(3) 0.103(2) Uani 1 1 d . . .
H13A H 0.3851 0.5349 0.4713 0.123 Uiso 1 1 calc R . .
H13B H 0.4646 0.5488 0.5437 0.123 Uiso 1 1 calc R . .
C14 C 0.3117(6) 0.5726(4) 0.5396(4) 0.148(4) Uani 1 1 d . . .
H14A H 0.2945 0.5358 0.5582 0.223 Uiso 1 1 calc R . .
H14B H 0.2505 0.5863 0.5044 0.223 Uiso 1 1 calc R . .
H14C H 0.3301 0.6011 0.5767 0.223 Uiso 1 1 calc R . .
C15 C 0.6531(6) 0.6316(3) 0.3714(3) 0.092(2) Uani 1 1 d . . .
H15A H 0.7088 0.6115 0.4060 0.111 Uiso 1 1 calc R . .
H15B H 0.6158 0.6021 0.3386 0.111 Uiso 1 1 calc R . .
C16 C 0.7068(6) 0.6735(3) 0.3322(4) 0.118(3) Uani 1 1 d . . .
H16A H 0.7504 0.7019 0.3637 0.142 Uiso 1 1 calc R . .
H16B H 0.6539 0.6945 0.2966 0.142 Uiso 1 1 calc R . .
C17 C 0.7799(9) 0.6324(5) 0.2974(5) 0.192(6) Uani 1 1 d . . .
H17A H 0.8423 0.6181 0.3321 0.230 Uiso 1 1 calc R . .
H17B H 0.7395 0.5991 0.2734 0.230 Uiso 1 1 calc R . .
C18 C 0.8092(9) 0.6704(5) 0.2507(6) 0.240(6) Uani 1 1 d . . .
H18A H 0.8572 0.6506 0.2280 0.359 Uiso 1 1 calc R . .
H18B H 0.8445 0.7042 0.2754 0.359 Uiso 1 1 calc R . .
H18C H 0.7461 0.6829 0.2162 0.359 Uiso 1 1 calc R . .
C19 C 0.4830(6) 0.6894(3) 0.3564(4) 0.095(2) Uani 1 1 d . . .
H19A H 0.4356 0.7069 0.3821 0.114 Uiso 1 1 calc R . .
H19B H 0.5152 0.7215 0.3363 0.114 Uiso 1 1 calc R . .
C20 C 0.4147(7) 0.6542(3) 0.2969(4) 0.122(3) Uani 1 1 d . . .
H20A H 0.3749 0.6242 0.3149 0.146 Uiso 1 1 calc R . .
H20B H 0.4597 0.6349 0.2707 0.146 Uiso 1 1 calc R . .
C21 C 0.3365(8) 0.6975(5) 0.2493(5) 0.187(5) Uani 1 1 d . . .
H21A H 0.2895 0.7144 0.2757 0.225 Uiso 1 1 calc R . .
H21B H 0.3777 0.7294 0.2360 0.225 Uiso 1 1 calc R . .
C22 C 0.2763(10) 0.6726(5) 0.1913(6) 0.266(7) Uani 1 1 d . . .
H22A H 0.2313 0.7019 0.1634 0.399 Uiso 1 1 calc R . .
H22B H 0.2322 0.6424 0.2038 0.399 Uiso 1 1 calc R . .
H22C H 0.3222 0.6554 0.1649 0.399 Uiso 1 1 calc R . .
C23 C 0.6298(6) 0.7040(2) 0.4630(4) 0.090(2) Uani 1 1 d . . .
H23A H 0.6501 0.7368 0.4374 0.108 Uiso 1 1 calc R . .
H23B H 0.5776 0.7188 0.4868 0.108 Uiso 1 1 calc R . .
C24 C 0.7284(7) 0.6852(3) 0.5181(4) 0.110(3) Uani 1 1 d . . .
H24A H 0.7824 0.6702 0.4959 0.132 Uiso 1 1 calc R . .
H24B H 0.7097 0.6540 0.5466 0.132 Uiso 1 1 calc R . .
C25 C 0.7731(8) 0.7381(4) 0.5642(4) 0.148(4) Uani 1 1 d . . .
H25A H 0.7897 0.7696 0.5353 0.178 Uiso 1 1 calc R . .
H25B H 0.7192 0.7525 0.5869 0.178 Uiso 1 1 calc R . .
C26 C 0.8728(8) 0.7216(4) 0.6188(4) 0.192(5) Uani 1 1 d . . .
H26A H 0.8989 0.7552 0.6475 0.288 Uiso 1 1 calc R . .
H26B H 0.9269 0.7084 0.5964 0.288 Uiso 1 1 calc R . .
H26C H 0.8564 0.6905 0.6475 0.288 Uiso 1 1 calc R . .
N3 N 0.7969(4) 0.4590(2) 0.1279(3) 0.0733(15) Uani 1 1 d . . .
C27 C 0.6924(5) 0.4861(3) 0.0891(3) 0.0773(19) Uani 1 1 d . . .
H27A H 0.6356 0.4578 0.0885 0.093 Uiso 1 1 calc R . .
H27B H 0.6953 0.4922 0.0409 0.093 Uiso 1 1 calc R . .
C28 C 0.6606(5) 0.5437(3) 0.1164(3) 0.081(2) Uani 1 1 d . . .
H28A H 0.7138 0.5735 0.1143 0.097 Uiso 1 1 calc R . .
H28B H 0.6589 0.5389 0.1650 0.097 Uiso 1 1 calc R . .
C29 C 0.5497(5) 0.5637(3) 0.0732(3) 0.092(2) Uani 1 1 d . . .
H29A H 0.5515 0.5680 0.0246 0.111 Uiso 1 1 calc R . .
H29B H 0.4967 0.5339 0.0757 0.111 Uiso 1 1 calc R . .
C30 C 0.5166(5) 0.6218(3) 0.0995(3) 0.119(3) Uani 1 1 d . . .
H30A H 0.4468 0.6329 0.0717 0.178 Uiso 1 1 calc R . .
H30B H 0.5679 0.6517 0.0960 0.178 Uiso 1 1 calc R . .
H30C H 0.5142 0.6177 0.1475 0.178 Uiso 1 1 calc R . .
C31 C 0.8257(5) 0.4085(3) 0.0862(3) 0.082(2) Uani 1 1 d . . .
H31A H 0.8275 0.4231 0.0402 0.098 Uiso 1 1 calc R . .
H31B H 0.8977 0.3952 0.1092 0.098 Uiso 1 1 calc R . .
C32 C 0.7518(5) 0.3567(3) 0.0766(4) 0.098(2) Uani 1 1 d . . .
H32A H 0.7606 0.3363 0.1210 0.117 Uiso 1 1 calc R . .
H32B H 0.6778 0.3701 0.0614 0.117 Uiso 1 1 calc R . .
C33 C 0.7755(6) 0.3156(3) 0.0238(4) 0.107(3) Uani 1 1 d . . .
H33A H 0.7654 0.3363 -0.0205 0.129 Uiso 1 1 calc R . .
H33B H 0.8503 0.3038 0.0387 0.129 Uiso 1 1 calc R . .
C34 C 0.7074(6) 0.2624(3) 0.0128(4) 0.150(3) Uani 1 1 d . . .
H34A H 0.7273 0.2375 -0.0212 0.225 Uiso 1 1 calc R . .
H34B H 0.6332 0.2737 -0.0038 0.225 Uiso 1 1 calc R . .
H34C H 0.7173 0.2415 0.0563 0.225 Uiso 1 1 calc R . .
C35 C 0.7838(5) 0.4383(3) 0.2003(3) 0.087(2) Uani 1 1 d . . .
H35A H 0.7652 0.4723 0.2247 0.105 Uiso 1 1 calc R . .
H35B H 0.7236 0.4111 0.1925 0.105 Uiso 1 1 calc R . .
C36 C 0.8791(6) 0.4090(4) 0.2473(4) 0.137(3) Uani 1 1 d . . .
H36A H 0.9403 0.4355 0.2558 0.164 Uiso 1 1 calc R . .
H36B H 0.8973 0.3739 0.2246 0.164 Uiso 1 1 calc R . .
C37 C 0.8550(8) 0.3919(4) 0.3177(5) 0.152(4) Uani 1 1 d . . .
H37A H 0.9220 0.3890 0.3536 0.182 Uiso 1 1 calc R . .
H37B H 0.8116 0.4224 0.3316 0.182 Uiso 1 1 calc R . .
C38 C 0.8037(11) 0.3413(5) 0.3124(6) 0.267(8) Uani 1 1 d . . .
H38A H 0.7886 0.3319 0.3564 0.400 Uiso 1 1 calc R . .
H38B H 0.8476 0.3109 0.3001 0.400 Uiso 1 1 calc R . .
H38C H 0.7374 0.3442 0.2768 0.400 Uiso 1 1 calc R . .
C39 C 0.8865(5) 0.5046(3) 0.1412(3) 0.089(2) Uani 1 1 d . . .
H39A H 0.9534 0.4850 0.1637 0.106 Uiso 1 1 calc R . .
H39B H 0.8722 0.5334 0.1740 0.106 Uiso 1 1 calc R . .
C40 C 0.9026(5) 0.5372(3) 0.0772(4) 0.101(2) Uani 1 1 d . . .
H40A H 0.8335 0.5480 0.0468 0.122 Uiso 1 1 calc R . .
H40B H 0.9397 0.5120 0.0510 0.122 Uiso 1 1 calc R . .
C41 C 0.9714(6) 0.5940(3) 0.1028(4) 0.119(3) Uani 1 1 d . . .
H41A H 0.9362 0.6174 0.1317 0.143 Uiso 1 1 calc R . .
H41B H 1.0416 0.5826 0.1313 0.143 Uiso 1 1 calc R . .
C42 C 0.9844(6) 0.6289(4) 0.0449(4) 0.145(3) Uani 1 1 d . . .
H42A H 1.0285 0.6625 0.0621 0.217 Uiso 1 1 calc R . .
H42B H 0.9152 0.6419 0.0180 0.217 Uiso 1 1 calc R . .
H42C H 1.0182 0.6056 0.0158 0.217 Uiso 1 1 calc R . .
C1A C 0.1216(7) 0.4995(4) 0.3974(5) 0.142(6) Uani 0.50 1 d PGDU A 1
C2A C 0.0919(9) 0.4609(4) 0.4440(6) 0.159(6) Uani 0.50 1 d PGDU . 1
H2AA H 0.1107 0.4213 0.4443 0.191 Uiso 0.50 1 d PR A 1
C3A C 0.0341(11) 0.4814(6) 0.4900(7) 0.162(7) Uani 0.50 1 d PGU . 1
H3AA H 0.0142 0.4556 0.5212 0.194 Uiso 0.50 1 d PR A 1
C4A C 0.0060(11) 0.5406(6) 0.4895(7) 0.180(7) Uani 0.50 1 d PGU . 1
H4AA H -0.0327 0.5544 0.5204 0.216 Uiso 0.50 1 d PR A 1
C5A C 0.0357(7) 0.5793(4) 0.4430(5) 0.174(6) Uani 0.50 1 d PGU A 1
C6A C 0.0935(5) 0.5587(4) 0.3969(4) 0.152(6) Uani 0.50 1 d PGDU A 1
C7A C 0.1232(8) 0.5973(5) 0.3504(5) 0.151(6) Uani 0.50 1 d PGU A 1
H7AA H 0.1619 0.5835 0.3196 0.181 Uiso 0.50 1 d PR A 1
C8A C 0.0951(9) 0.6565(4) 0.3499(6) 0.186(8) Uani 0.50 1 d PGU A 1
H8AA H 0.1150 0.6823 0.3187 0.223 Uiso 0.50 1 d PR A 1
C9A C 0.0373(9) 0.6771(4) 0.3959(8) 0.223(9) Uani 0.50 1 d PGU A 1
H9AA H 0.0185 0.7167 0.3956 0.268 Uiso 0.50 1 d PR A 1
C10A C 0.0076(10) 0.6385(5) 0.4425(7) 0.245(9) Uani 0.50 1 d PGU A 1
H10A H -0.0311 0.6522 0.4733 0.294 Uiso 0.50 1 d PR A 1
C1B C 0.0298(13) 0.2550(7) 0.1194(11) 0.373(13) Uani 0.50 1 d PGDU B 2
C2B C 0.0285(14) 0.2440(10) 0.0498(11) 0.397(14) Uani 0.50 1 d PGDU B 2
H2BA H 0.0640 0.2693 0.0261 0.476 Uiso 0.50 1 d PR B 2
C3B C -0.0260(17) 0.1951(11) 0.0158(9) 0.414(14) Uani 0.50 1 d PGU B 2
H3BA H -0.0269 0.1878 -0.0307 0.497 Uiso 0.50 1 d PR B 2
C4B C -0.0791(17) 0.1573(9) 0.0513(9) 0.424(14) Uani 0.50 1 d PGU B 2
H4BA H -0.1155 0.1246 0.0285 0.509 Uiso 0.50 1 d PR B 2
C5B C -0.0777(10) 0.1683(5) 0.1208(9) 0.457(13) Uani 0.50 1 d PGU B 2
C6B C -0.0233(9) 0.2171(5) 0.1549(8) 0.401(12) Uani 0.50 1 d PGDU B 2
C7B C -0.0220(16) 0.2281(9) 0.2244(9) 0.410(13) Uani 0.50 1 d PGU B 2
H7BA H 0.0144 0.2608 0.2472 0.492 Uiso 0.50 1 d PR B 2
C8B C -0.0751(17) 0.1902(12) 0.2599(9) 0.457(14) Uani 0.50 1 d PGU B 2
H8BA H -0.0742 0.1976 0.3065 0.549 Uiso 0.50 1 d PR B 2
C9B C -0.1295(17) 0.1414(11) 0.2259(12) 0.519(16) Uani 0.50 1 d PGU B 2
H9BA H -0.1650 0.1161 0.2496 0.622 Uiso 0.50 1 d PR B 2
C10B C -0.1308(16) 0.1304(7) 0.1563(12) 0.512(15) Uani 0.50 1 d PGU B 2
H10C H -0.1672 0.0977 0.1335 0.614 Uiso 0.50 1 d PR B 2
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'
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
N1A Mo1 O12 102.7(2) . .
N1A Mo1 O18 103.1(2) . .
O12 Mo1 O18 88.26(17) . .
N1A Mo1 O16 102.9(2) . .
O12 Mo1 O16 154.33(15) . .
O18 Mo1 O16 88.27(18) . .
N1A Mo1 O15 102.1(2) . .
O12 Mo1 O15 86.43(16) . .
O18 Mo1 O15 154.81(15) . .
O16 Mo1 O15 85.97(17) . .
N1A Mo1 O1 179.42(19) . .
O12 Mo1 O1 77.86(13) . .
O18 Mo1 O1 77.18(13) . .
O16 Mo1 O1 76.57(13) . .
O15 Mo1 O1 77.63(13) . .
O2 Mo2 O10 102.94(17) . .
O2 Mo2 O9 104.26(16) . .
O10 Mo2 O9 87.94(16) . .
O2 Mo2 O7 103.94(16) . .
O10 Mo2 O7 153.10(14) . .
O9 Mo2 O7 86.52(16) . .
O2 Mo2 O8 102.83(16) . .
O10 Mo2 O8 87.30(15) . .
O9 Mo2 O8 152.88(14) . .
O7 Mo2 O8 85.76(15) . .
O2 Mo2 O1 179.16(16) . .
O10 Mo2 O1 77.00(13) . .
O9 Mo2 O1 76.58(12) . .
O7 Mo2 O1 76.10(13) . .
O8 Mo2 O1 76.33(12) . .
O3 Mo3 O11 104.82(19) . .
O3 Mo3 O8 104.03(17) . .
O11 Mo3 O8 87.22(15) . .
O3 Mo3 O12 103.90(18) . .
O11 Mo3 O12 87.58(16) . .
O8 Mo3 O12 151.99(15) . .
O3 Mo3 O13 103.06(18) . .
O11 Mo3 O13 152.12(15) . .
O8 Mo3 O13 85.90(15) . .
O12 Mo3 O13 85.95(15) . .
O3 Mo3 O1 179.12(18) . .
O11 Mo3 O1 76.01(14) . .
O8 Mo3 O1 76.26(13) . .
O12 Mo3 O1 75.78(13) . .
O13 Mo3 O1 76.12(13) . .
O4 Mo4 O13 102.88(19) . .
O4 Mo4 O15 103.82(17) . .
O13 Mo4 O15 88.98(15) . .
O4 Mo4 O14 103.95(18) . .
O13 Mo4 O14 153.00(16) . .
O15 Mo4 O14 87.51(15) . .
O4 Mo4 O10 102.70(17) . .
O13 Mo4 O10 86.56(14) . .
O15 Mo4 O10 153.44(15) . .
O14 Mo4 O10 84.73(15) . .
O4 Mo4 O1 178.76(16) . .
O13 Mo4 O1 77.33(13) . .
O15 Mo4 O1 77.39(13) . .
O14 Mo4 O1 75.78(14) . .
O10 Mo4 O1 76.08(13) . .
O5 Mo5 O16 104.45(19) . .
O5 Mo5 O14 103.7(2) . .
O16 Mo5 O14 87.54(17) . .
O5 Mo5 O17 103.8(2) . .
O16 Mo5 O17 86.90(17) . .
O14 Mo5 O17 152.51(15) . .
O5 Mo5 O9 102.08(18) . .
O16 Mo5 O9 153.45(15) . .
O14 Mo5 O9 87.09(15) . .
O17 Mo5 O9 85.98(16) . .
O5 Mo5 O1 179.06(18) . .
O16 Mo5 O1 76.44(13) . .
O14 Mo5 O1 76.59(13) . .
O17 Mo5 O1 75.93(14) . .
O9 Mo5 O1 77.02(13) . .
N1B Mo6 O17 103.5(2) . .
N1B Mo6 O18 102.3(2) . .
O17 Mo6 O18 87.30(17) . .
N1B Mo6 O11 102.8(2) . .
O17 Mo6 O11 153.66(16) . .
O18 Mo6 O11 85.93(16) . .
N1B Mo6 O7 103.4(2) . .
O17 Mo6 O7 87.92(15) . .
O18 Mo6 O7 154.28(16) . .
O11 Mo6 O7 87.24(15) . .
N1B Mo6 O1 179.15(19) . .
O17 Mo6 O1 76.60(14) . .
O18 Mo6 O1 76.86(14) . .
O11 Mo6 O1 77.08(13) . .
O7 Mo6 O1 77.45(13) . .
Mo1 O1 Mo6 90.76(12) . .
Mo1 O1 Mo5 91.01(11) . .
Mo6 O1 Mo5 90.89(12) . .
Mo1 O1 Mo4 90.11(12) . .
Mo6 O1 Mo4 178.61(15) . .
Mo5 O1 Mo4 90.17(11) . .
Mo1 O1 Mo3 90.02(11) . .
Mo6 O1 Mo3 89.74(11) . .
Mo5 O1 Mo3 178.78(16) . .
Mo4 O1 Mo3 89.18(12) . .
Mo1 O1 Mo2 179.16(17) . .
Mo6 O1 Mo2 89.81(11) . .
Mo5 O1 Mo2 89.60(11) . .
Mo4 O1 Mo2 89.31(11) . .
Mo3 O1 Mo2 89.36(11) . .
C1A N1A Mo1 159.7(5) . .
C1B N1B Mo6 142.5(7) . .
Mo2 O7 Mo6 116.64(17) . .
Mo2 O8 Mo3 118.05(17) . .
Mo2 O9 Mo5 116.73(16) . .
Mo2 O10 Mo4 117.59(17) . .
Mo3 O11 Mo6 117.15(17) . .
Mo1 O12 Mo3 116.30(17) . .
Mo4 O13 Mo3 117.36(18) . .
Mo5 O14 Mo4 117.44(17) . .
Mo4 O15 Mo1 114.84(17) . .
Mo5 O16 Mo1 115.98(18) . .
Mo6 O17 Mo5 116.56(19) . .
Mo1 O18 Mo6 115.20(18) . .
C19 N2 C11 111.2(5) . .
C19 N2 C15 109.9(5) . .
C11 N2 C15 106.3(5) . .
C19 N2 C23 107.4(5) . .
C11 N2 C23 112.5(5) . .
C15 N2 C23 109.6(5) . .
C12 C11 N2 117.0(5) . .
C12 C11 H11A 108.1 . .
N2 C11 H11A 108.1 . .
C12 C11 H11B 108.1 . .
N2 C11 H11B 108.1 . .
H11A C11 H11B 107.3 . .
C11 C12 C13 111.3(5) . .
C11 C12 H12A 109.4 . .
C13 C12 H12A 109.4 . .
C11 C12 H12B 109.4 . .
C13 C12 H12B 109.4 . .
H12A C12 H12B 108.0 . .
C14 C13 C12 114.9(6) . .
C14 C13 H13A 108.6 . .
C12 C13 H13A 108.6 . .
C14 C13 H13B 108.6 . .
C12 C13 H13B 108.6 . .
H13A C13 H13B 107.5 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 N2 117.2(5) . .
C16 C15 H15A 108.0 . .
N2 C15 H15A 108.0 . .
C16 C15 H15B 108.0 . .
N2 C15 H15B 108.0 . .
H15A C15 H15B 107.2 . .
C15 C16 C17 104.4(6) . .
C15 C16 H16A 110.9 . .
C17 C16 H16A 110.9 . .
C15 C16 H16B 110.9 . .
C17 C16 H16B 110.9 . .
H16A C16 H16B 108.9 . .
C18 C17 C16 102.1(9) . .
C18 C17 H17A 111.3 . .
C16 C17 H17A 111.3 . .
C18 C17 H17B 111.3 . .
C16 C17 H17B 111.3 . .
H17A C17 H17B 109.2 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 N2 118.3(6) . .
C20 C19 H19A 107.7 . .
N2 C19 H19A 107.7 . .
C20 C19 H19B 107.7 . .
N2 C19 H19B 107.7 . .
H19A C19 H19B 107.1 . .
C19 C20 C21 107.4(7) . .
C19 C20 H20A 110.2 . .
C21 C20 H20A 110.2 . .
C19 C20 H20B 110.2 . .
C21 C20 H20B 110.2 . .
H20A C20 H20B 108.5 . .
C22 C21 C20 113.6(10) . .
C22 C21 H21A 108.8 . .
C20 C21 H21A 108.8 . .
C22 C21 H21B 108.8 . .
C20 C21 H21B 108.8 . .
H21A C21 H21B 107.7 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 N2 118.3(6) . .
C24 C23 H23A 107.7 . .
N2 C23 H23A 107.7 . .
C24 C23 H23B 107.7 . .
N2 C23 H23B 107.7 . .
H23A C23 H23B 107.1 . .
C23 C24 C25 109.2(7) . .
C23 C24 H24A 109.8 . .
C25 C24 H24A 109.8 . .
C23 C24 H24B 109.8 . .
C25 C24 H24B 109.8 . .
H24A C24 H24B 108.3 . .
C26 C25 C24 110.9(8) . .
C26 C25 H25A 109.5 . .
C24 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 108.1 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C27 N3 C31 110.1(5) . .
C27 N3 C39 110.6(5) . .
C31 N3 C39 109.4(5) . .
C27 N3 C35 107.7(5) . .
C31 N3 C35 111.7(5) . .
C39 N3 C35 107.4(5) . .
N3 C27 C28 117.4(5) . .
N3 C27 H27A 107.9 . .
C28 C27 H27A 107.9 . .
N3 C27 H27B 107.9 . .
C28 C27 H27B 107.9 . .
H27A C27 H27B 107.2 . .
C27 C28 C29 110.8(5) . .
C27 C28 H28A 109.5 . .
C29 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
C29 C28 H28B 109.5 . .
H28A C28 H28B 108.1 . .
C30 C29 C28 111.7(6) . .
C30 C29 H29A 109.3 . .
C28 C29 H29A 109.3 . .
C30 C29 H29B 109.3 . .
C28 C29 H29B 109.3 . .
H29A C29 H29B 107.9 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 N3 115.6(5) . .
C32 C31 H31A 108.4 . .
N3 C31 H31A 108.4 . .
C32 C31 H31B 108.4 . .
N3 C31 H31B 108.4 . .
H31A C31 H31B 107.5 . .
C33 C32 C31 110.3(6) . .
C33 C32 H32A 109.6 . .
C31 C32 H32A 109.6 . .
C33 C32 H32B 109.6 . .
C31 C32 H32B 109.6 . .
H32A C32 H32B 108.1 . .
C34 C33 C32 113.5(6) . .
C34 C33 H33A 108.9 . .
C32 C33 H33A 108.9 . .
C34 C33 H33B 108.9 . .
C32 C33 H33B 108.9 . .
H33A C33 H33B 107.7 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 N3 116.4(5) . .
C36 C35 H35A 108.2 . .
N3 C35 H35A 108.2 . .
C36 C35 H35B 108.2 . .
N3 C35 H35B 108.2 . .
H35A C35 H35B 107.3 . .
C35 C36 C37 110.6(6) . .
C35 C36 H36A 109.5 . .
C37 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
C37 C36 H36B 109.5 . .
H36A C36 H36B 108.1 . .
C38 C37 C36 110.9(11) . .
C38 C37 H37A 109.5 . .
C36 C37 H37A 109.5 . .
C38 C37 H37B 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 108.1 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N3 C39 C40 116.2(6) . .
N3 C39 H39A 108.2 . .
C40 C39 H39A 108.2 . .
N3 C39 H39B 108.2 . .
C40 C39 H39B 108.2 . .
H39A C39 H39B 107.4 . .
C39 C40 C41 108.3(6) . .
C39 C40 H40A 110.0 . .
C41 C40 H40A 110.0 . .
C39 C40 H40B 110.0 . .
C41 C40 H40B 110.0 . .
H40A C40 H40B 108.4 . .
C42 C41 C40 111.4(7) . .
C42 C41 H41A 109.4 . .
C40 C41 H41A 109.4 . .
C42 C41 H41B 109.4 . .
C40 C41 H41B 109.4 . .
H41A C41 H41B 108.0 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C2A C1A C6A 120.0 . .
C2A C1A N1A 123.0(6) . .
C6A C1A N1A 115.6(6) . .
C3A C2A C1A 120.0 . .
C3A C2A C4A 20.9(9) . 3_566
C1A C2A C4A 138.9(8) . 3_566
C3A C2A H2AA 120.0 . .
C1A C2A H2AA 120.0 . .
C4A C2A H2AA 100.4 3_566 .
C4A C3A C3A 74.1(16) 3_566 3_566
C4A C3A C4A 112(2) 3_566 .
C3A C3A C4A 37.7(11) 3_566 .
C4A C3A C2A 125(2) 3_566 .
C3A C3A C2A 153.7(12) 3_566 .
C4A C3A C2A 120.0 . .
C4A C3A H3AA 19.0 3_566 .
C3A C3A H3AA 84.0 3_566 .
C4A C3A H3AA 120.0 . .
C2A C3A H3AA 120.0 . .
C3A C4A C3A 68.2(19) 3_566 .
C3A C4A C5A 161(2) 3_566 .
C3A C4A C5A 120.0 . .
C3A C4A C4A 42.7(12) 3_566 3_566
C3A C4A C4A 25.5(8) . 3_566
C5A C4A C4A 143.5(9) . 3_566
C3A C4A C2A 34.1(9) 3_566 3_566
C3A C4A C2A 100.4(12) . 3_566
C5A C4A C2A 138.9(12) . 3_566
C4A C4A C2A 75.4(7) 3_566 3_566
C3A C4A H4AA 55.0 3_566 .
C3A C4A H4AA 120.0 . .
C5A C4A H4AA 120.0 . .
C4A C4A H4AA 95.6 3_566 .
C2A C4A H4AA 20.9 3_566 .
C6A C5A C4A 120.0 . .
C6A C5A C10A 120.0 . .
C4A C5A C10A 120.0 . .
C7A C6A C5A 120.0 . .
C7A C6A C1A 120.0 . .
C5A C6A C1A 120.0 . .
C8A C7A C6A 120.0 . .
C8A C7A H7AA 120.0 . .
C6A C7A H7AA 120.0 . .
C7A C8A C9A 120.0 . .
C7A C8A H8AA 120.0 . .
C9A C8A H8AA 120.0 . .
C10A C9A C8A 120.0 . .
C10A C9A H9AA 120.0 . .
C8A C9A H9AA 120.0 . .
C9A C10A C5A 120.0 . .
C9A C10A H10A 120.0 . .
C5A C10A H10A 120.0 . .
C2B C1B C6B 120.0 . .
C2B C1B N1B 111.8(12) . .
C6B C1B N1B 126.5(12) . .
C1B C2B C3B 120.0 . .
C1B C2B H2BA 120.0 . .
C3B C2B H2BA 120.0 . .
C2B C3B C4B 120.0 . .
C2B C3B H3BA 120.0 . .
C4B C3B H3BA 120.0 . .
C5B C4B C3B 120.0 . .
C5B C4B H4BA 120.0 . .
C3B C4B H4BA 120.0 . .
C4B C5B C6B 120.0 . .
C4B C5B C10B 120.0 . .
C6B C5B C10B 120.0 . .
C7B C6B C5B 120.0 . .
C7B C6B C1B 120.0 . .
C5B C6B C1B 120.0 . .
C6B C7B C8B 120.0 . .
C6B C7B H7BA 120.0 . .
C8B C7B H7BA 120.0 . .
C9B C8B C7B 120.0 . .
C9B C8B H8BA 120.0 . .
C7B C8B H8BA 120.0 . .
C8B C9B C10B 120.0 . .
C8B C9B H9BA 120.0 . .
C10B C9B H9BA 120.0 . .
C9B C10B C5B 120.0 . .
C9B C10B H10C 120.0 . .
C5B C10B H10C 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 N1A 1.704(4) .
Mo1 O12 1.914(4) .
Mo1 O18 1.921(4) .
Mo1 O16 1.940(4) .
Mo1 O15 1.962(4) .
Mo1 O1 2.273(3) .
Mo2 O2 1.680(3) .
Mo2 O10 1.882(3) .
Mo2 O9 1.906(3) .
Mo2 O7 1.917(3) .
Mo2 O8 1.921(3) .
Mo2 O1 2.347(3) .
Mo3 O3 1.669(4) .
Mo3 O11 1.903(4) .
Mo3 O8 1.927(3) .
Mo3 O12 1.931(4) .
Mo3 O13 1.942(3) .
Mo3 O1 2.345(3) .
Mo4 O4 1.688(4) .
Mo4 O13 1.898(3) .
Mo4 O15 1.903(3) .
Mo4 O14 1.924(4) .
Mo4 O10 1.959(3) .
Mo4 O1 2.328(3) .
Mo5 O5 1.675(4) .
Mo5 O16 1.909(4) .
Mo5 O14 1.913(4) .
Mo5 O17 1.929(4) .
Mo5 O9 1.942(3) .
Mo5 O1 2.303(3) .
Mo6 N1B 1.671(4) .
Mo6 O17 1.915(4) .
Mo6 O18 1.922(4) .
Mo6 O11 1.925(4) .
Mo6 O7 1.926(3) .
Mo6 O1 2.286(3) .
N1A C1A 1.444(8) .
N1B C1B 1.574(14) .
N2 C19 1.520(7) .
N2 C11 1.529(6) .
N2 C15 1.533(7) .
N2 C23 1.542(7) .
C11 C12 1.494(7) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.504(7) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.489(8) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.497(7) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.594(11) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.381(11) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.505(8) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.544(10) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.335(10) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C24 1.509(8) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.529(9) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.499(10) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
N3 C27 1.499(6) .
N3 C31 1.510(6) .
N3 C39 1.519(7) .
N3 C35 1.553(6) .
C27 C28 1.507(7) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.534(7) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.515(7) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 C32 1.491(7) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.485(7) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.474(7) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 C36 1.492(7) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.546(10) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.314(11) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 C40 1.522(7) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.573(8) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C42 1.433(8) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C1A C2A 1.3900 .
C1A C6A 1.3900 .
C2A C3A 1.3900 .
C2A C4A 2.03(2) 3_566
C2A H2AA 0.9300 .
C3A C4A 0.884(18) 3_566
C3A C3A 1.34(3) 3_566
C3A C4A 1.3900 .
C3A H3AA 0.9300 .
C4A C3A 0.88(2) 3_566
C4A C5A 1.3900 .
C4A C4A 1.90(3) 3_566
C4A C2A 2.031(15) 3_566
C4A H4AA 0.9300 .
C5A C6A 1.3900 .
C5A C10A 1.3900 .
C6A C7A 1.3900 .
C7A C8A 1.3900 .
C7A H7AA 0.9299 .
C8A C9A 1.3900 .
C8A H8AA 0.9299 .
C9A C10A 1.3900 .
C9A H9AA 0.9299 .
C10A H10A 0.9301 .
C1B C2B 1.3900 .
C1B C6B 1.3900 .
C2B C3B 1.3900 .
C2B H2BA 0.9301 .
C3B C4B 1.3900 .
C3B H3BA 0.9301 .
C4B C5B 1.3900 .
C4B H4BA 0.9300 .
C5B C6B 1.3900 .
C5B C10B 1.3900 .
C6B C7B 1.3900 .
C7B C8B 1.3900 .
C7B H7BA 0.9299 .
C8B C9B 1.3900 .
C8B H8BA 0.9300 .
C9B C10B 1.3900 .
C9B H9BA 0.9300 .
C10B H10C 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9A H9AA O6A 0.93 2.61 3.513(10) 162.8 2
C10B H10C O6B 0.93 2.60 3.413(15) 146.0 2_545
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
N1A Mo1 O1 Mo6 -117(22) . .
O12 Mo1 O1 Mo6 91.13(15) . .
O18 Mo1 O1 Mo6 0.15(14) . .
O16 Mo1 O1 Mo6 -91.14(16) . .
O15 Mo1 O1 Mo6 -179.91(14) . .
N1A Mo1 O1 Mo5 -26(22) . .
O12 Mo1 O1 Mo5 -177.96(16) . .
O18 Mo1 O1 Mo5 91.06(15) . .
O16 Mo1 O1 Mo5 -0.23(15) . .
O15 Mo1 O1 Mo5 -89.00(14) . .
N1A Mo1 O1 Mo4 64(22) . .
O12 Mo1 O1 Mo4 -87.79(15) . .
O18 Mo1 O1 Mo4 -178.77(16) . .
O16 Mo1 O1 Mo4 89.94(16) . .
O15 Mo1 O1 Mo4 1.17(13) . .
N1A Mo1 O1 Mo3 153(22) . .
O12 Mo1 O1 Mo3 1.39(13) . .
O18 Mo1 O1 Mo3 -89.59(15) . .
O16 Mo1 O1 Mo3 179.12(17) . .
O15 Mo1 O1 Mo3 90.35(14) . .
N1A Mo1 O1 Mo2 111(23) . .
O12 Mo1 O1 Mo2 -41(11) . .
O18 Mo1 O1 Mo2 -132(11) . .
O16 Mo1 O1 Mo2 136(11) . .
O15 Mo1 O1 Mo2 48(11) . .
N1B Mo6 O1 Mo1 -9(15) . .
O17 Mo6 O1 Mo1 90.19(14) . .
O18 Mo6 O1 Mo1 -0.15(14) . .
O11 Mo6 O1 Mo1 -88.93(13) . .
O7 Mo6 O1 Mo1 -178.96(14) . .
N1B Mo6 O1 Mo5 -100(15) . .
O17 Mo6 O1 Mo5 -0.84(13) . .
O18 Mo6 O1 Mo5 -91.17(15) . .
O11 Mo6 O1 Mo5 -179.96(14) . .
O7 Mo6 O1 Mo5 90.01(13) . .
N1B Mo6 O1 Mo4 120(15) . .
O17 Mo6 O1 Mo4 -141(7) . .
O18 Mo6 O1 Mo4 129(7) . .
O11 Mo6 O1 Mo4 40(7) . .
O7 Mo6 O1 Mo4 -50(7) . .
N1B Mo6 O1 Mo3 81(15) . .
O17 Mo6 O1 Mo3 -179.80(15) . .
O18 Mo6 O1 Mo3 89.87(15) . .
O11 Mo6 O1 Mo3 1.08(13) . .
O7 Mo6 O1 Mo3 -88.95(13) . .
N1B Mo6 O1 Mo2 171(100) . .
O17 Mo6 O1 Mo2 -90.44(14) . .
O18 Mo6 O1 Mo2 179.23(16) . .
O11 Mo6 O1 Mo2 90.44(14) . .
O7 Mo6 O1 Mo2 0.41(12) . .
O5 Mo5 O1 Mo1 -162(13) . .
O16 Mo5 O1 Mo1 0.24(15) . .
O14 Mo5 O1 Mo1 90.92(14) . .
O17 Mo5 O1 Mo1 -89.94(15) . .
O9 Mo5 O1 Mo1 -179.00(16) . .
O5 Mo5 O1 Mo6 -72(13) . .
O16 Mo5 O1 Mo6 91.01(16) . .
O14 Mo5 O1 Mo6 -178.30(14) . .
O17 Mo5 O1 Mo6 0.83(13) . .
O9 Mo5 O1 Mo6 -88.22(15) . .
O5 Mo5 O1 Mo4 107(13) . .
O16 Mo5 O1 Mo4 -89.87(16) . .
O14 Mo5 O1 Mo4 0.82(12) . .
O17 Mo5 O1 Mo4 179.95(15) . .
O9 Mo5 O1 Mo4 90.89(14) . .
O5 Mo5 O1 Mo3 50(17) . .
O16 Mo5 O1 Mo3 -148(8) . .
O14 Mo5 O1 Mo3 -57(8) . .
O17 Mo5 O1 Mo3 122(8) . .
O9 Mo5 O1 Mo3 33(8) . .
O5 Mo5 O1 Mo2 18(13) . .
O16 Mo5 O1 Mo2 -179.19(17) . .
O14 Mo5 O1 Mo2 -88.50(13) . .
O17 Mo5 O1 Mo2 90.64(14) . .
O9 Mo5 O1 Mo2 1.58(13) . .
O4 Mo4 O1 Mo1 -170(34) . .
O13 Mo4 O1 Mo1 90.60(13) . .
O15 Mo4 O1 Mo1 -1.21(13) . .
O14 Mo4 O1 Mo1 -91.83(13) . .
O10 Mo4 O1 Mo1 -179.83(14) . .
O4 Mo4 O1 Mo6 62(11) . .
O13 Mo4 O1 Mo6 -38(7) . .
O15 Mo4 O1 Mo6 -130(7) . .
O14 Mo4 O1 Mo6 139(7) . .
O10 Mo4 O1 Mo6 51(7) . .
O4 Mo4 O1 Mo5 -79(8) . .
O13 Mo4 O1 Mo5 -178.39(14) . .
O15 Mo4 O1 Mo5 89.80(14) . .
O14 Mo4 O1 Mo5 -0.81(12) . .
O10 Mo4 O1 Mo5 -88.82(13) . .
O4 Mo4 O1 Mo3 100(8) . .
O13 Mo4 O1 Mo3 0.58(12) . .
O15 Mo4 O1 Mo3 -91.23(14) . .
O14 Mo4 O1 Mo3 178.15(14) . .
O10 Mo4 O1 Mo3 90.15(13) . .
O4 Mo4 O1 Mo2 11(8) . .
O13 Mo4 O1 Mo2 -88.79(13) . .
O15 Mo4 O1 Mo2 179.40(14) . .
O14 Mo4 O1 Mo2 88.79(13) . .
O10 Mo4 O1 Mo2 0.78(12) . .
O3 Mo3 O1 Mo1 -70(12) . .
O11 Mo3 O1 Mo1 89.66(14) . .
O8 Mo3 O1 Mo1 -179.80(15) . .
O12 Mo3 O1 Mo1 -1.39(13) . .
O13 Mo3 O1 Mo1 -90.68(14) . .
O3 Mo3 O1 Mo6 -161(12) . .
O11 Mo3 O1 Mo6 -1.10(13) . .
O8 Mo3 O1 Mo6 89.44(14) . .
O12 Mo3 O1 Mo6 -92.15(14) . .
O13 Mo3 O1 Mo6 178.56(14) . .
O3 Mo3 O1 Mo5 78(15) . .
O11 Mo3 O1 Mo5 -122(8) . .
O8 Mo3 O1 Mo5 -32(8) . .
O12 Mo3 O1 Mo5 146(8) . .
O13 Mo3 O1 Mo5 57(8) . .
O3 Mo3 O1 Mo4 20(12) . .
O11 Mo3 O1 Mo4 179.77(14) . .
O8 Mo3 O1 Mo4 -89.69(14) . .
O12 Mo3 O1 Mo4 88.72(15) . .
O13 Mo3 O1 Mo4 -0.57(12) . .
O3 Mo3 O1 Mo2 110(12) . .
O11 Mo3 O1 Mo2 -90.91(14) . .
O8 Mo3 O1 Mo2 -0.37(13) . .
O12 Mo3 O1 Mo2 178.04(16) . .
O13 Mo3 O1 Mo2 88.75(13) . .
O2 Mo2 O1 Mo1 39(18) . .
O10 Mo2 O1 Mo1 -47(11) . .
O9 Mo2 O1 Mo1 -138(11) . .
O7 Mo2 O1 Mo1 132(11) . .
O8 Mo2 O1 Mo1 43(11) . .
O2 Mo2 O1 Mo6 -93(11) . .
O10 Mo2 O1 Mo6 -179.74(15) . .
O9 Mo2 O1 Mo6 89.28(14) . .
O7 Mo2 O1 Mo6 -0.42(12) . .
O8 Mo2 O1 Mo6 -89.37(14) . .
O2 Mo2 O1 Mo5 176(100) . .
O10 Mo2 O1 Mo5 89.37(14) . .
O9 Mo2 O1 Mo5 -1.61(13) . .
O7 Mo2 O1 Mo5 -91.31(14) . .
O8 Mo2 O1 Mo5 179.73(15) . .
O2 Mo2 O1 Mo4 86(11) . .
O10 Mo2 O1 Mo4 -0.81(12) . .
O9 Mo2 O1 Mo4 -91.79(15) . .
O7 Mo2 O1 Mo4 178.51(14) . .
O8 Mo2 O1 Mo4 89.56(14) . .
O2 Mo2 O1 Mo3 -3(11) . .
O10 Mo2 O1 Mo3 -89.99(14) . .
O9 Mo2 O1 Mo3 179.03(16) . .
O7 Mo2 O1 Mo3 89.32(14) . .
O8 Mo2 O1 Mo3 0.37(13) . .
O12 Mo1 N1A C1A -97.6(16) . .
O18 Mo1 N1A C1A -6.4(16) . .
O16 Mo1 N1A C1A 84.8(16) . .
O15 Mo1 N1A C1A 173.4(15) . .
O1 Mo1 N1A C1A 110(22) . .
O17 Mo6 N1B C1B 137.6(14) . .
O18 Mo6 N1B C1B -132.2(14) . .
O11 Mo6 N1B C1B -43.6(14) . .
O7 Mo6 N1B C1B 46.6(14) . .
O1 Mo6 N1B C1B -124(14) . .
O2 Mo2 O7 Mo6 179.7(2) . .
O10 Mo2 O7 Mo6 2.0(4) . .
O9 Mo2 O7 Mo6 -76.5(2) . .
O8 Mo2 O7 Mo6 77.51(19) . .
O1 Mo2 O7 Mo6 0.55(16) . .
N1B Mo6 O7 Mo2 179.6(2) . .
O17 Mo6 O7 Mo2 76.2(2) . .
O18 Mo6 O7 Mo2 -3.2(5) . .
O11 Mo6 O7 Mo2 -77.9(2) . .
O1 Mo6 O7 Mo2 -0.57(17) . .
O2 Mo2 O8 Mo3 179.4(2) . .
O10 Mo2 O8 Mo3 76.8(2) . .
O9 Mo2 O8 Mo3 -3.4(5) . .
O7 Mo2 O8 Mo3 -77.2(2) . .
O1 Mo2 O8 Mo3 -0.51(18) . .
O3 Mo3 O8 Mo2 -178.6(2) . .
O11 Mo3 O8 Mo2 76.8(2) . .
O12 Mo3 O8 Mo2 -2.8(5) . .
O13 Mo3 O8 Mo2 -76.2(2) . .
O1 Mo3 O8 Mo2 0.51(18) . .
O2 Mo2 O9 Mo5 -177.8(2) . .
O10 Mo2 O9 Mo5 -75.0(2) . .
O7 Mo2 O9 Mo5 78.7(2) . .
O8 Mo2 O9 Mo5 5.0(5) . .
O1 Mo2 O9 Mo5 2.14(18) . .
O5 Mo5 O9 Mo2 178.1(2) . .
O16 Mo5 O9 Mo2 -3.8(5) . .
O14 Mo5 O9 Mo2 74.7(2) . .
O17 Mo5 O9 Mo2 -78.6(2) . .
O1 Mo5 O9 Mo2 -2.18(18) . .
O2 Mo2 O10 Mo4 -178.06(19) . .
O9 Mo2 O10 Mo4 77.8(2) . .
O7 Mo2 O10 Mo4 -0.4(4) . .
O8 Mo2 O10 Mo4 -75.50(19) . .
O1 Mo2 O10 Mo4 1.08(16) . .
O4 Mo4 O10 Mo2 179.1(2) . .
O13 Mo4 O10 Mo2 76.7(2) . .
O15 Mo4 O10 Mo2 -4.1(4) . .
O14 Mo4 O10 Mo2 -77.7(2) . .
O1 Mo4 O10 Mo2 -1.10(16) . .
O3 Mo3 O11 Mo6 -178.8(2) . .
O8 Mo3 O11 Mo6 -75.1(2) . .
O12 Mo3 O11 Mo6 77.4(2) . .
O13 Mo3 O11 Mo6 0.8(4) . .
O1 Mo3 O11 Mo6 1.47(17) . .
N1B Mo6 O11 Mo3 179.4(2) . .
O17 Mo6 O11 Mo3 -3.4(5) . .
O18 Mo6 O11 Mo3 -78.9(2) . .
O7 Mo6 O11 Mo3 76.3(2) . .
O1 Mo6 O11 Mo3 -1.50(18) . .
N1A Mo1 O12 Mo3 178.4(3) . .
O18 Mo1 O12 Mo3 75.4(2) . .
O16 Mo1 O12 Mo3 -7.0(5) . .
O15 Mo1 O12 Mo3 -80.0(2) . .
O1 Mo1 O12 Mo3 -1.88(18) . .
O3 Mo3 O12 Mo1 -179.0(2) . .
O11 Mo3 O12 Mo1 -74.3(2) . .
O8 Mo3 O12 Mo1 5.1(5) . .
O13 Mo3 O12 Mo1 78.5(2) . .
O1 Mo3 O12 Mo1 1.84(18) . .
O4 Mo4 O13 Mo3 -179.5(2) . .
O15 Mo4 O13 Mo3 76.5(2) . .
O14 Mo4 O13 Mo3 -6.0(4) . .
O10 Mo4 O13 Mo3 -77.3(2) . .
O1 Mo4 O13 Mo3 -0.79(17) . .
O3 Mo3 O13 Mo4 -178.9(2) . .
O11 Mo3 O13 Mo4 1.5(4) . .
O8 Mo3 O13 Mo4 77.6(2) . .
O12 Mo3 O13 Mo4 -75.5(2) . .
O1 Mo3 O13 Mo4 0.79(17) . .
O5 Mo5 O14 Mo4 179.8(2) . .
O16 Mo5 O14 Mo4 75.5(2) . .
O17 Mo5 O14 Mo4 -2.9(4) . .
O9 Mo5 O14 Mo4 -78.5(2) . .
O1 Mo5 O14 Mo4 -1.11(17) . .
O4 Mo4 O14 Mo5 179.8(2) . .
O13 Mo4 O14 Mo5 6.3(4) . .
O15 Mo4 O14 Mo5 -76.5(2) . .
O10 Mo4 O14 Mo5 78.05(19) . .
O1 Mo4 O14 Mo5 1.10(16) . .
O4 Mo4 O15 Mo1 -178.7(2) . .
O13 Mo4 O15 Mo1 -75.7(2) . .
O14 Mo4 O15 Mo1 77.5(2) . .
O10 Mo4 O15 Mo1 4.5(4) . .
O1 Mo4 O15 Mo1 1.55(17) . .
N1A Mo1 O15 Mo4 178.9(2) . .
O12 Mo1 O15 Mo4 76.8(2) . .
O18 Mo1 O15 Mo4 -1.5(5) . .
O16 Mo1 O15 Mo4 -78.7(2) . .
O1 Mo1 O15 Mo4 -1.58(17) . .
O5 Mo5 O16 Mo1 179.4(3) . .
O14 Mo5 O16 Mo1 -77.1(2) . .
O17 Mo5 O16 Mo1 76.0(2) . .
O9 Mo5 O16 Mo1 1.4(5) . .
O1 Mo5 O16 Mo1 -0.3(2) . .
N1A Mo1 O16 Mo5 -179.9(3) . .
O12 Mo1 O16 Mo5 5.4(5) . .
O18 Mo1 O16 Mo5 -76.9(2) . .
O15 Mo1 O16 Mo5 78.5(2) . .
O1 Mo1 O16 Mo5 0.3(2) . .
N1B Mo6 O17 Mo5 -179.7(2) . .
O18 Mo6 O17 Mo5 78.2(2) . .
O11 Mo6 O17 Mo5 3.1(5) . .
O7 Mo6 O17 Mo5 -76.5(2) . .
O1 Mo6 O17 Mo5 1.12(17) . .
O5 Mo5 O17 Mo6 178.0(2) . .
O16 Mo5 O17 Mo6 -77.9(2) . .
O14 Mo5 O17 Mo6 0.7(5) . .
O9 Mo5 O17 Mo6 76.5(2) . .
O1 Mo5 O17 Mo6 -1.11(17) . .
N1A Mo1 O18 Mo6 179.3(2) . .
O12 Mo1 O18 Mo6 -78.1(2) . .
O16 Mo1 O18 Mo6 76.4(2) . .
O15 Mo1 O18 Mo6 -0.3(5) . .
O1 Mo1 O18 Mo6 -0.20(18) . .
N1B Mo6 O18 Mo1 -179.9(2) . .
O17 Mo6 O18 Mo1 -76.7(2) . .
O11 Mo6 O18 Mo1 77.9(2) . .
O7 Mo6 O18 Mo1 2.9(5) . .
O1 Mo6 O18 Mo1 0.20(18) . .
C19 N2 C11 C12 -55.2(7) . .
C15 N2 C11 C12 -174.8(6) . .
C23 N2 C11 C12 65.2(8) . .
N2 C11 C12 C13 179.3(5) . .
C11 C12 C13 C14 -176.0(6) . .
C19 N2 C15 C16 58.4(8) . .
C11 N2 C15 C16 178.8(6) . .
C23 N2 C15 C16 -59.4(7) . .
N2 C15 C16 C17 -177.7(6) . .
C15 C16 C17 C18 167.9(9) . .
C11 N2 C19 C20 -57.2(7) . .
C15 N2 C19 C20 60.2(7) . .
C23 N2 C19 C20 179.4(6) . .
N2 C19 C20 C21 -176.0(7) . .
C19 C20 C21 C22 175.2(10) . .
C19 N2 C23 C24 -175.2(6) . .
C11 N2 C23 C24 62.2(8) . .
C15 N2 C23 C24 -55.8(7) . .
N2 C23 C24 C25 178.3(6) . .
C23 C24 C25 C26 -178.8(7) . .
C31 N3 C27 C28 -169.4(5) . .
C39 N3 C27 C28 -48.4(7) . .
C35 N3 C27 C28 68.6(6) . .
N3 C27 C28 C29 -177.2(5) . .
C27 C28 C29 C30 -179.5(5) . .
C27 N3 C31 C32 -65.7(7) . .
C39 N3 C31 C32 172.6(5) . .
C35 N3 C31 C32 53.9(7) . .
N3 C31 C32 C33 168.8(5) . .
C31 C32 C33 C34 178.5(6) . .
C27 N3 C35 C36 179.2(6) . .
C31 N3 C35 C36 58.2(8) . .
C39 N3 C35 C36 -61.8(7) . .
N3 C35 C36 C37 178.9(6) . .
C35 C36 C37 C38 83.3(12) . .
C27 N3 C39 C40 -54.6(7) . .
C31 N3 C39 C40 66.9(7) . .
C35 N3 C39 C40 -171.8(5) . .
N3 C39 C40 C41 162.9(5) . .
C39 C40 C41 C42 -176.5(6) . .
Mo1 N1A C1A C2A 77.1(16) . .
Mo1 N1A C1A C6A -116.8(14) . .
C6A C1A C2A C3A 0.0 . .
N1A C1A C2A C3A 165.5(8) . .
C6A C1A C2A C4A 11.6(17) . 3_566
N1A C1A C2A C4A 177.1(17) . 3_566
C1A C2A C3A C4A 158(3) . 3_566
C1A C2A C3A C3A 27(4) . 3_566
C4A C2A C3A C3A -131(6) 3_566 3_566
C1A C2A C3A C4A 0.0 . .
C4A C2A C3A C4A -158(3) 3_566 .
C4A C3A C4A C3A 0.0(8) 3_566 3_566
C2A C3A C4A C3A 161(3) . 3_566
C4A C3A C4A C5A -161(3) 3_566 .
C3A C3A C4A C5A -161(3) 3_566 .
C2A C3A C4A C5A 0.0 . .
C3A C3A C4A C4A 0.0(8) 3_566 3_566
C2A C3A C4A C4A 161(3) . 3_566
C4A C3A C4A C2A 11.4(14) 3_566 3_566
C3A C3A C4A C2A 11.4(12) 3_566 3_566
C2A C3A C4A C2A 172.3(17) . 3_566
C3A C4A C5A C6A -111(7) 3_566 .
C3A C4A C5A C6A 0.0 . .
C4A C4A C5A C6A -13.7(19) 3_566 .
C2A C4A C5A C6A -168(3) 3_566 .
C3A C4A C5A C10A 69(7) 3_566 .
C3A C4A C5A C10A 180.0 . .
C4A C4A C5A C10A 166.3(19) 3_566 .
C2A C4A C5A C10A 12(3) 3_566 .
C4A C5A C6A C7A 180.0 . .
C10A C5A C6A C7A 0.0 . .
C4A C5A C6A C1A 0.0 . .
C10A C5A C6A C1A 180.0 . .
C2A C1A C6A C7A 180.0 . .
N1A C1A C6A C7A 13.5(8) . .
C2A C1A C6A C5A 0.0 . .
N1A C1A C6A C5A -166.5(8) . .
C5A C6A C7A C8A 0.0 . .
C1A C6A C7A C8A 180.0 . .
C6A C7A C8A C9A 0.0 . .
C7A C8A C9A C10A 0.0 . .
C8A C9A C10A C5A 0.0 . .
C6A C5A C10A C9A 0.0 . .
C4A C5A C10A C9A 180.0 . .
Mo6 N1B C1B C2B -85.7(13) . .
Mo6 N1B C1B C6B 109.5(12) . .
C6B C1B C2B C3B 0.0 . .
N1B C1B C2B C3B -165.9(14) . .
C1B C2B C3B C4B 0.0 . .
C2B C3B C4B C5B 0.0 . .
C3B C4B C5B C6B 0.0 . .
C3B C4B C5B C10B 180.0 . .
C4B C5B C6B C7B 180.0 . .
C10B C5B C6B C7B 0.0 . .
C4B C5B C6B C1B 0.0 . .
C10B C5B C6B C1B 180.0 . .
C2B C1B C6B C7B 180.0 . .
N1B C1B C6B C7B -16.4(16) . .
C2B C1B C6B C5B 0.0 . .
N1B C1B C6B C5B 163.6(16) . .
C5B C6B C7B C8B 0.0 . .
C1B C6B C7B C8B 180.0 . .
C6B C7B C8B C9B 0.0 . .
C7B C8B C9B C10B 0.0 . .
C8B C9B C10B C5B 0.0 . .
C4B C5B C10B C9B 180.0 . .
C6B C5B C10B C9B 0.0 . .
