#------------------------------------------------------------------------------
#$Date: 2019-01-11 03:28:24 +0200 (Fri, 11 Jan 2019) $
#$Revision: 212970 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/85/7048575.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_7048575
loop_
_publ_author_name
'Sun, Ziyue'
'Zhao, Yanxia'
'Prior, Timothy J.'
'Elsegood, Mark R. J.'
'Wang, Kuiyuan'
'Xing, Tian'
'Redshaw, Carl'
_publ_section_title
;
 Mono-oxo molybdenum(vi) and tungsten(vi) complexes bearing chelating
 aryloxides: synthesis, structure and ring opening polymerization of
 cyclic esters
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT04566F
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C72 H110 Li2 Mo2 N2 O10, 2(C2 H3 N)'
_chemical_formula_sum            'C76 H116 Li2 Mo2 N4 O10'
_chemical_formula_weight         1451.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-08-10 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.8177(14)
_cell_length_b                   19.7659(15)
_cell_length_c                   10.7727(8)
_cell_measurement_reflns_used    8015
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      2.18
_cell_volume                     4006.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker APEX 2 CCD area detector diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_unetI/netI     0.0911
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            45268
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.657
_diffrn_reflns_theta_min         1.890
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5, Sheldrick, G.M., (2012)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1540
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.422
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
; 
 Flack x determined using 3126 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.018(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         11273
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0430P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                8820
_reflns_number_total             11273
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04566f2.cif
_cod_data_source_block           3dot2MeCN
_cod_database_code               7048575
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.944
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.53396(2) 0.44221(2) 0.42751(3) 0.01823(9) Uani 1 1 d . . . . .
O1 O 0.62413(15) 0.41024(15) 0.4976(3) 0.0210(6) Uani 1 1 d . . . . .
O2 O 0.49604(16) 0.35236(14) 0.4894(3) 0.0214(7) Uani 1 1 d . . . . .
O3 O 0.54434(16) 0.43071(14) 0.2750(3) 0.0253(7) Uani 1 1 d . . . . .
O4 O 0.56413(15) 0.53361(13) 0.4689(3) 0.0205(6) Uani 1 1 d . . . . .
C1 C 0.6661(2) 0.41830(19) 0.5979(4) 0.0211(9) Uani 1 1 d . . . . .
C2 C 0.7392(2) 0.43072(18) 0.5837(4) 0.0218(8) Uani 1 1 d . . . . .
C3 C 0.7805(2) 0.4331(2) 0.6912(4) 0.0244(10) Uani 1 1 d . . . . .
H3 H 0.830085 0.441117 0.683039 0.029 Uiso 1 1 calc R U . . .
C4 C 0.7528(2) 0.4242(2) 0.8091(4) 0.0265(10) Uani 1 1 d . . . . .
C5 C 0.6800(2) 0.4125(2) 0.8197(4) 0.0235(9) Uani 1 1 d . . . . .
H5 H 0.659885 0.406522 0.899846 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6363(2) 0.4093(2) 0.7162(4) 0.0202(9) Uani 1 1 d . . . . .
C7 C 0.7734(2) 0.4393(3) 0.4550(4) 0.0253(9) Uani 1 1 d . . . . .
C8 C 0.7615(3) 0.3747(3) 0.3785(5) 0.0386(13) Uani 1 1 d . . . . .
H8A H 0.780885 0.381059 0.294835 0.058 Uiso 1 1 calc R U . . .
H8B H 0.710523 0.365209 0.373042 0.058 Uiso 1 1 calc R U . . .
H8C H 0.785672 0.336646 0.418763 0.058 Uiso 1 1 calc R U . . .
C9 C 0.7408(3) 0.5002(3) 0.3895(5) 0.0341(12) Uani 1 1 d . . . . .
H9A H 0.748440 0.540898 0.439746 0.051 Uiso 1 1 calc R U . . .
H9B H 0.689726 0.492835 0.378324 0.051 Uiso 1 1 calc R U . . .
H9C H 0.763393 0.506085 0.308194 0.051 Uiso 1 1 calc R U . . .
C10 C 0.8536(2) 0.4516(3) 0.4625(5) 0.0385(12) Uani 1 1 d . . . . .
H10A H 0.862933 0.490985 0.515256 0.058 Uiso 1 1 calc R U . . .
H10B H 0.872342 0.459939 0.379045 0.058 Uiso 1 1 calc R U . . .
H10C H 0.876850 0.411665 0.498046 0.058 Uiso 1 1 calc R U . . .
C11 C 0.7999(2) 0.4238(2) 0.9260(5) 0.0332(10) Uani 1 1 d . . . . .
C12 C 0.8073(4) 0.3508(3) 0.9704(6) 0.0592(18) Uani 1 1 d . . . . .
H12A H 0.830829 0.323853 0.905945 0.089 Uiso 1 1 calc R U . . .
H12B H 0.760109 0.331947 0.987108 0.089 Uiso 1 1 calc R U . . .
H12C H 0.835811 0.349667 1.046478 0.089 Uiso 1 1 calc R U . . .
C13 C 0.7658(3) 0.4658(3) 1.0289(5) 0.0514(16) Uani 1 1 d . . . . .
H13A H 0.720449 0.445299 1.053075 0.077 Uiso 1 1 calc R U . . .
H13B H 0.757446 0.511943 0.998857 0.077 Uiso 1 1 calc R U . . .
H13C H 0.797606 0.467212 1.100893 0.077 Uiso 1 1 calc R U . . .
C14 C 0.8734(3) 0.4537(3) 0.9001(5) 0.0501(15) Uani 1 1 d . . . . .
H14A H 0.901470 0.453652 0.976758 0.075 Uiso 1 1 calc R U . . .
H14B H 0.868244 0.500273 0.870069 0.075 Uiso 1 1 calc R U . . .
H14C H 0.897575 0.426444 0.837009 0.075 Uiso 1 1 calc R U . . .
C15 C 0.5566(2) 0.39312(19) 0.7273(4) 0.0204(9) Uani 1 1 d . . . . .
H15 H 0.530879 0.422809 0.667010 0.024 Uiso 1 1 calc R U . . .
C16 C 0.5259(3) 0.4074(2) 0.8562(4) 0.0287(10) Uani 1 1 d . . . . .
H16A H 0.474382 0.400122 0.854931 0.043 Uiso 1 1 calc R U . . .
H16B H 0.535922 0.454392 0.879376 0.043 Uiso 1 1 calc R U . . .
H16C H 0.547718 0.376858 0.916871 0.043 Uiso 1 1 calc R U . . .
C17 C 0.5248(2) 0.30339(18) 0.5643(4) 0.0208(8) Uani 1 1 d . . . . .
C18 C 0.5453(2) 0.31982(19) 0.6858(4) 0.0203(9) Uani 1 1 d . . . . .
C19 C 0.5585(2) 0.2675(2) 0.7695(4) 0.0251(10) Uani 1 1 d . . . . .
H19 H 0.571489 0.278651 0.852249 0.030 Uiso 1 1 calc R U . . .
C20 C 0.5532(2) 0.1999(2) 0.7367(5) 0.0282(11) Uani 1 1 d . . . . .
C21 C 0.5403(3) 0.1861(2) 0.6121(4) 0.0269(10) Uani 1 1 d . . . . .
H21 H 0.539877 0.140096 0.586676 0.032 Uiso 1 1 calc R U . . .
C22 C 0.5280(2) 0.2350(2) 0.5224(4) 0.0235(9) Uani 1 1 d . . . . .
C23 C 0.5622(3) 0.1431(2) 0.8324(5) 0.0398(13) Uani 1 1 d D U . . .
C24 C 0.5745(8) 0.1659(4) 0.9592(7) 0.081(4) Uani 0.765(11) 1 d D U P A 1
H24A H 0.535817 0.195986 0.984823 0.121 Uiso 0.765(11) 1 calc R U P A 1
H24B H 0.576233 0.126639 1.014732 0.121 Uiso 0.765(11) 1 calc R U P A 1
H24C H 0.619765 0.190327 0.963439 0.121 Uiso 0.765(11) 1 calc R U P A 1
C25 C 0.6218(4) 0.0959(4) 0.7893(8) 0.054(3) Uani 0.765(11) 1 d D U P A 1
H25A H 0.612514 0.081269 0.703918 0.081 Uiso 0.765(11) 1 calc R U P A 1
H25B H 0.667337 0.119971 0.792545 0.081 Uiso 0.765(11) 1 calc R U P A 1
H25C H 0.623805 0.056284 0.843838 0.081 Uiso 0.765(11) 1 calc R U P A 1
C26 C 0.4935(5) 0.1011(5) 0.8259(10) 0.075(3) Uani 0.765(11) 1 d D U P A 1
H26A H 0.485714 0.086006 0.740294 0.112 Uiso 0.765(11) 1 calc R U P A 1
H26B H 0.497899 0.061568 0.880312 0.112 Uiso 0.765(11) 1 calc R U P A 1
H26C H 0.453278 0.128853 0.852889 0.112 Uiso 0.765(11) 1 calc R U P A 1
C24X C 0.6360(12) 0.1493(14) 0.898(3) 0.074(10) Uani 0.235(11) 1 d D U P A 2
H24D H 0.643790 0.196314 0.922971 0.111 Uiso 0.235(11) 1 calc R U P A 2
H24E H 0.636903 0.119966 0.970929 0.111 Uiso 0.235(11) 1 calc R U P A 2
H24F H 0.673490 0.135451 0.839868 0.111 Uiso 0.235(11) 1 calc R U P A 2
C25X C 0.549(2) 0.0750(9) 0.794(3) 0.090(12) Uani 0.235(11) 1 d D U P A 2
H25D H 0.556337 0.044162 0.863540 0.136 Uiso 0.235(11) 1 calc R U P A 2
H25E H 0.499236 0.071159 0.765224 0.136 Uiso 0.235(11) 1 calc R U P A 2
H25F H 0.580740 0.063040 0.725512 0.136 Uiso 0.235(11) 1 calc R U P A 2
C26X C 0.5146(19) 0.1625(17) 0.946(3) 0.090(11) Uani 0.235(11) 1 d D U P A 2
H26D H 0.524689 0.209152 0.971367 0.135 Uiso 0.235(11) 1 calc R U P A 2
H26E H 0.464351 0.158470 0.923282 0.135 Uiso 0.235(11) 1 calc R U P A 2
H26F H 0.524817 0.131867 1.015641 0.135 Uiso 0.235(11) 1 calc R U P A 2
C27 C 0.5228(3) 0.2165(2) 0.3848(4) 0.0285(11) Uani 1 1 d . . . . .
C28 C 0.5805(3) 0.2548(2) 0.3123(5) 0.0406(13) Uani 1 1 d . . . . .
H28A H 0.627084 0.245601 0.349533 0.061 Uiso 1 1 calc R U . . .
H28B H 0.570839 0.303441 0.315579 0.061 Uiso 1 1 calc R U . . .
H28C H 0.580513 0.239631 0.225716 0.061 Uiso 1 1 calc R U . . .
C29 C 0.4499(3) 0.2325(3) 0.3298(5) 0.0418(14) Uani 1 1 d . . . . .
H29A H 0.448858 0.218673 0.242477 0.063 Uiso 1 1 calc R U . . .
H29B H 0.440970 0.281262 0.335699 0.063 Uiso 1 1 calc R U . . .
H29C H 0.413209 0.207937 0.375904 0.063 Uiso 1 1 calc R U . . .
C30 C 0.5365(3) 0.1401(2) 0.3631(5) 0.0409(12) Uani 1 1 d . . . . .
H30A H 0.582980 0.127807 0.397284 0.061 Uiso 1 1 calc R U . . .
H30B H 0.535742 0.130561 0.273856 0.061 Uiso 1 1 calc R U . . .
H30C H 0.499354 0.113614 0.404475 0.061 Uiso 1 1 calc R U . . .
Li1 Li 0.6023(4) 0.6189(4) 0.5265(7) 0.0281(17) Uani 1 1 d . . . . .
N1 N 0.6832(2) 0.66777(19) 0.4382(4) 0.0354(9) Uani 1 1 d . . . . .
C31 C 0.7223(3) 0.7041(2) 0.3962(4) 0.0302(11) Uani 1 1 d . . . . .
C32 C 0.7719(3) 0.7523(3) 0.3406(5) 0.0429(14) Uani 1 1 d . . . . .
H32A H 0.781397 0.739199 0.254469 0.064 Uiso 1 1 calc R U . . .
H32B H 0.816442 0.752164 0.387717 0.064 Uiso 1 1 calc R U . . .
H32C H 0.751069 0.797697 0.342454 0.064 Uiso 1 1 calc R U . . .
O5 O 0.62791(17) 0.63307(16) 0.6988(3) 0.0297(8) Uani 1 1 d . . . . .
C33 C 0.6797(3) 0.5896(2) 0.7558(5) 0.0370(13) Uani 1 1 d . . . . .
H33A H 0.688135 0.548925 0.704356 0.044 Uiso 1 1 calc R U . . .
H33B H 0.663821 0.575226 0.839321 0.044 Uiso 1 1 calc R U . . .
C34 C 0.7463(3) 0.6322(3) 0.7645(6) 0.0489(15) Uani 1 1 d . . . . .
H34A H 0.776765 0.625600 0.690559 0.059 Uiso 1 1 calc R U . . .
H34B H 0.773913 0.620610 0.839770 0.059 Uiso 1 1 calc R U . . .
C35 C 0.7188(3) 0.7050(3) 0.7711(6) 0.0441(14) Uani 1 1 d . . . . .
H35A H 0.728252 0.724921 0.853789 0.053 Uiso 1 1 calc R U . . .
H35B H 0.741775 0.733500 0.707047 0.053 Uiso 1 1 calc R U . . .
C36 C 0.6406(3) 0.6998(2) 0.7481(5) 0.0387(13) Uani 1 1 d . . . . .
H36A H 0.613989 0.706366 0.826422 0.046 Uiso 1 1 calc R U . . .
H36B H 0.625263 0.734760 0.687938 0.046 Uiso 1 1 calc R U . . .
N2 N 0.3022(4) 0.3322(3) 0.0863(6) 0.096(2) Uani 1 1 d . . . . .
C37 C 0.3436(4) 0.3724(4) 0.1116(5) 0.0567(17) Uani 1 1 d . . . . .
C38 C 0.3922(3) 0.4243(4) 0.1426(6) 0.071(2) Uani 1 1 d . . . . .
H38A H 0.390714 0.459645 0.078943 0.106 Uiso 1 1 calc R U . . .
H38B H 0.440291 0.405420 0.147279 0.106 Uiso 1 1 calc R U . . .
H38C H 0.379269 0.443725 0.223218 0.106 Uiso 1 1 calc R U . . .
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'
Li Li -0.0003 0.0001 '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
O3 Mo1 O4 108.52(13) . .
O3 Mo1 O4 111.56(13) . 2_665
O4 Mo1 O4 89.79(12) . 2_665
O3 Mo1 O1 103.49(13) . .
O4 Mo1 O1 87.62(12) . .
O4 Mo1 O1 143.75(12) 2_665 .
O3 Mo1 O2 104.22(13) . .
O4 Mo1 O2 147.25(12) . .
O4 Mo1 O2 78.88(11) 2_665 .
O1 Mo1 O2 84.02(12) . .
O3 Mo1 Mo1 100.13(10) . 2_665
O4 Mo1 Mo1 48.09(8) . 2_665
O4 Mo1 Mo1 47.68(8) 2_665 2_665
O1 Mo1 Mo1 134.70(9) . 2_665
O2 Mo1 Mo1 126.36(9) . 2_665
O3 Mo1 Li1 113.03(18) . 2_665
O4 Mo1 Li1 122.46(16) . 2_665
O4 Mo1 Li1 38.64(17) 2_665 2_665
O1 Mo1 Li1 117.94(17) . 2_665
O2 Mo1 Li1 40.24(17) . 2_665
Mo1 Mo1 Li1 86.25(15) 2_665 2_665
C1 O1 Mo1 141.0(3) . .
C17 O2 Li1 117.0(3) . 2_665
C17 O2 Mo1 132.3(2) . .
Li1 O2 Mo1 98.3(2) 2_665 .
Li1 O4 Mo1 172.3(3) . .
Li1 O4 Mo1 102.2(3) . 2_665
Mo1 O4 Mo1 84.23(11) . 2_665
O1 C1 C6 118.6(4) . .
O1 C1 C2 120.4(4) . .
C6 C1 C2 120.8(4) . .
C3 C2 C1 117.4(4) . .
C3 C2 C7 120.7(4) . .
C1 C2 C7 121.8(4) . .
C4 C3 C2 123.2(4) . .
C4 C3 H3 118.4 . .
C2 C3 H3 118.4 . .
C3 C4 C5 117.8(4) . .
C3 C4 C11 122.3(4) . .
C5 C4 C11 119.8(4) . .
C6 C5 C4 121.6(4) . .
C6 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
C5 C6 C1 119.1(4) . .
C5 C6 C15 121.7(4) . .
C1 C6 C15 119.1(4) . .
C9 C7 C10 107.2(4) . .
C9 C7 C8 110.5(4) . .
C10 C7 C8 107.6(4) . .
C9 C7 C2 109.7(4) . .
C10 C7 C2 112.5(3) . .
C8 C7 C2 109.4(4) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C13 C11 C12 109.0(5) . .
C13 C11 C14 107.6(4) . .
C12 C11 C14 109.8(5) . .
C13 C11 C4 110.5(4) . .
C12 C11 C4 108.3(4) . .
C14 C11 C4 111.6(4) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C18 112.8(3) . .
C16 C15 C6 113.6(4) . .
C18 C15 C6 108.0(3) . .
C16 C15 H15 107.4 . .
C18 C15 H15 107.4 . .
C6 C15 H15 107.4 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O2 C17 C18 119.6(3) . .
O2 C17 C22 120.0(4) . .
C18 C17 C22 120.2(4) . .
C19 C18 C17 118.7(4) . .
C19 C18 C15 119.2(4) . .
C17 C18 C15 122.0(3) . .
C20 C19 C18 122.5(4) . .
C20 C19 H19 118.8 . .
C18 C19 H19 118.8 . .
C19 C20 C21 116.6(4) . .
C19 C20 C23 121.7(4) . .
C21 C20 C23 121.7(4) . .
C22 C21 C20 124.4(4) . .
C22 C21 H21 117.8 . .
C20 C21 H21 117.8 . .
C21 C22 C17 116.6(4) . .
C21 C22 C27 121.2(4) . .
C17 C22 C27 122.1(4) . .
C24 C23 C25 110.9(7) . .
C25X C23 C20 118.1(11) . .
C24 C23 C20 115.0(5) . .
C25 C23 C20 108.9(5) . .
C24 C23 C26 110.0(7) . .
C25 C23 C26 105.8(6) . .
C20 C23 C26 105.8(5) . .
C25X C23 C24X 111.4(16) . .
C20 C23 C24X 110.2(10) . .
C25X C23 C26X 110.7(17) . .
C20 C23 C26X 106.6(13) . .
C24X C23 C26X 97.9(18) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C23 C24X H24D 109.5 . .
C23 C24X H24E 109.5 . .
H24D C24X H24E 109.5 . .
C23 C24X H24F 109.5 . .
H24D C24X H24F 109.5 . .
H24E C24X H24F 109.5 . .
C23 C25X H25D 109.5 . .
C23 C25X H25E 109.5 . .
H25D C25X H25E 109.5 . .
C23 C25X H25F 109.5 . .
H25D C25X H25F 109.5 . .
H25E C25X H25F 109.5 . .
C23 C26X H26D 109.5 . .
C23 C26X H26E 109.5 . .
H26D C26X H26E 109.5 . .
C23 C26X H26F 109.5 . .
H26D C26X H26F 109.5 . .
H26E C26X H26F 109.5 . .
C29 C27 C22 112.6(4) . .
C29 C27 C28 109.6(4) . .
C22 C27 C28 109.2(4) . .
C29 C27 C30 107.0(4) . .
C22 C27 C30 111.7(4) . .
C28 C27 C30 106.6(4) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O4 Li1 O5 121.7(4) . .
O4 Li1 O2 80.7(3) . 2_665
O5 Li1 O2 112.6(4) . 2_665
O4 Li1 N1 122.7(4) . .
O5 Li1 N1 101.1(4) . .
O2 Li1 N1 117.9(4) 2_665 .
O4 Li1 Mo1 39.20(17) . 2_665
O5 Li1 Mo1 127.3(4) . 2_665
O2 Li1 Mo1 41.47(17) 2_665 2_665
N1 Li1 Mo1 131.0(4) . 2_665
C31 N1 Li1 168.5(5) . .
N1 C31 C32 178.8(6) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C33 O5 C36 106.1(4) . .
C33 O5 Li1 119.4(4) . .
C36 O5 Li1 121.7(4) . .
O5 C33 C34 104.9(4) . .
O5 C33 H33A 110.8 . .
C34 C33 H33A 110.8 . .
O5 C33 H33B 110.8 . .
C34 C33 H33B 110.8 . .
H33A C33 H33B 108.9 . .
C33 C34 C35 104.2(4) . .
C33 C34 H34A 110.9 . .
C35 C34 H34A 110.9 . .
C33 C34 H34B 110.9 . .
C35 C34 H34B 110.9 . .
H34A C34 H34B 108.9 . .
C36 C35 C34 105.1(4) . .
C36 C35 H35A 110.7 . .
C34 C35 H35A 110.7 . .
C36 C35 H35B 110.7 . .
C34 C35 H35B 110.7 . .
H35A C35 H35B 108.8 . .
O5 C36 C35 106.7(4) . .
O5 C36 H36A 110.4 . .
C35 C36 H36A 110.4 . .
O5 C36 H36B 110.4 . .
C35 C36 H36B 110.4 . .
H36A C36 H36B 108.6 . .
N2 C37 C38 177.4(8) . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O3 1.670(3) .
Mo1 O4 1.945(3) .
Mo1 O4 1.958(3) 2_665
Mo1 O1 1.962(3) .
Mo1 O2 2.027(3) .
Mo1 Mo1 2.6178(7) 2_665
Mo1 Li1 3.029(8) 2_665
O1 C1 1.348(5) .
O2 C17 1.371(5) .
O2 Li1 1.977(9) 2_665
O4 Li1 1.935(8) .
C1 C6 1.404(6) .
C1 C2 1.406(6) .
C2 C3 1.396(6) .
C2 C7 1.537(6) .
C3 C4 1.384(6) .
C3 H3 0.9500 .
C4 C5 1.394(6) .
C4 C11 1.539(6) .
C5 C6 1.388(6) .
C5 H5 0.9500 .
C6 C15 1.538(6) .
C7 C9 1.524(6) .
C7 C10 1.531(6) .
C7 C8 1.536(7) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C13 1.526(7) .
C11 C12 1.527(7) .
C11 C14 1.531(7) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.530(6) .
C15 C18 1.531(5) .
C15 H15 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.403(6) .
C17 C22 1.425(5) .
C18 C19 1.394(6) .
C19 C20 1.387(6) .
C19 H19 0.9500 .
C20 C21 1.391(6) .
C20 C23 1.532(6) .
C21 C22 1.386(6) .
C21 H21 0.9500 .
C22 C27 1.530(6) .
C23 C25X 1.434(18) .
C23 C24 1.457(9) .
C23 C25 1.531(8) .
C23 C26 1.538(9) .
C23 C24X 1.560(17) .
C23 C26X 1.568(18) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C24X H24D 0.9800 .
C24X H24E 0.9800 .
C24X H24F 0.9800 .
C25X H25D 0.9800 .
C25X H25E 0.9800 .
C25X H25F 0.9800 .
C26X H26D 0.9800 .
C26X H26E 0.9800 .
C26X H26F 0.9800 .
C27 C29 1.527(7) .
C27 C28 1.537(7) .
C27 C30 1.550(6) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
Li1 O5 1.938(9) .
Li1 N1 2.039(9) .
N1 C31 1.123(6) .
C31 C32 1.461(6) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
O5 C33 1.437(6) .
O5 C36 1.443(6) .
C33 C34 1.512(7) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.532(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.494(7) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
N2 C37 1.145(8) .
C37 C38 1.414(9) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
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
C38 H38B O3 0.98 2.44 3.201(7) 133.7
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
Mo1 O1 C1 C6 53.6(6) .
Mo1 O1 C1 C2 -130.8(4) .
O1 C1 C2 C3 -174.9(3) .
C6 C1 C2 C3 0.6(6) .
O1 C1 C2 C7 3.3(6) .
C6 C1 C2 C7 178.7(4) .
C1 C2 C3 C4 -0.4(6) .
C7 C2 C3 C4 -178.6(4) .
C2 C3 C4 C5 -0.1(6) .
C2 C3 C4 C11 177.2(4) .
C3 C4 C5 C6 0.4(6) .
C11 C4 C5 C6 -177.0(4) .
C4 C5 C6 C1 -0.2(6) .
C4 C5 C6 C15 177.1(4) .
O1 C1 C6 C5 175.2(4) .
C2 C1 C6 C5 -0.3(6) .
O1 C1 C6 C15 -2.1(5) .
C2 C1 C6 C15 -177.7(3) .
C3 C2 C7 C9 -120.4(4) .
C1 C2 C7 C9 61.5(5) .
C3 C2 C7 C10 -1.3(5) .
C1 C2 C7 C10 -179.4(4) .
C3 C2 C7 C8 118.3(4) .
C1 C2 C7 C8 -59.8(5) .
C3 C4 C11 C13 135.9(5) .
C5 C4 C11 C13 -46.8(6) .
C3 C4 C11 C12 -104.8(5) .
C5 C4 C11 C12 72.5(6) .
C3 C4 C11 C14 16.3(6) .
C5 C4 C11 C14 -166.5(4) .
C5 C6 C15 C16 21.8(5) .
C1 C6 C15 C16 -160.9(4) .
C5 C6 C15 C18 -104.1(4) .
C1 C6 C15 C18 73.2(5) .
Li1 O2 C17 C18 -73.4(5) 2_665
Mo1 O2 C17 C18 59.6(5) .
Li1 O2 C17 C22 101.1(5) 2_665
Mo1 O2 C17 C22 -125.8(4) .
O2 C17 C18 C19 165.0(4) .
C22 C17 C18 C19 -9.5(6) .
O2 C17 C18 C15 -17.5(6) .
C22 C17 C18 C15 168.0(4) .
C16 C15 C18 C19 -44.6(5) .
C6 C15 C18 C19 81.8(5) .
C16 C15 C18 C17 137.9(4) .
C6 C15 C18 C17 -95.7(4) .
C17 C18 C19 C20 1.2(6) .
C15 C18 C19 C20 -176.4(4) .
C18 C19 C20 C21 5.6(7) .
C18 C19 C20 C23 -175.3(4) .
C19 C20 C21 C22 -4.4(7) .
C23 C20 C21 C22 176.5(5) .
C20 C21 C22 C17 -3.5(7) .
C20 C21 C22 C27 172.8(5) .
O2 C17 C22 C21 -164.0(4) .
C18 C17 C22 C21 10.6(6) .
O2 C17 C22 C27 19.7(6) .
C18 C17 C22 C27 -165.8(4) .
C19 C20 C23 C25X 173.5(19) .
C21 C20 C23 C25X -7(2) .
C19 C20 C23 C24 1.7(9) .
C21 C20 C23 C24 -179.2(7) .
C19 C20 C23 C25 -123.4(6) .
C21 C20 C23 C25 55.7(7) .
C19 C20 C23 C26 123.3(6) .
C21 C20 C23 C26 -57.6(7) .
C19 C20 C23 C24X -57.0(16) .
C21 C20 C23 C24X 122.1(15) .
C19 C20 C23 C26X 48.2(17) .
C21 C20 C23 C26X -132.8(17) .
C21 C22 C27 C29 117.6(5) .
C17 C22 C27 C29 -66.2(6) .
C21 C22 C27 C28 -120.4(5) .
C17 C22 C27 C28 55.8(6) .
C21 C22 C27 C30 -2.8(7) .
C17 C22 C27 C30 173.3(4) .
C36 O5 C33 C34 -37.1(5) .
Li1 O5 C33 C34 105.1(5) .
O5 C33 C34 C35 27.1(6) .
C33 C34 C35 C36 -7.6(6) .
C33 O5 C36 C35 32.4(5) .
Li1 O5 C36 C35 -108.8(5) .
C34 C35 C36 O5 -14.4(6) .
