#------------------------------------------------------------------------------
#$Date: 2025-08-23 04:31:43 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301885 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/07/7250798.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_7250798
loop_
_publ_author_name
'Liu, Cheng'
'Xie, Zhen-Lang'
'Dong, Xin'
'Jin, Wan-Ting'
'Lian, Yi-Xin'
'Zhou, Zhao-Hui'
_publ_section_title
;
 Construction of octanuclear polyoxomolybdenum(v)-based porous materials
 with lithium additives
;
_journal_issue                   37
_journal_name_full               'RSC Advances'
_journal_page_first              30062
_journal_page_last               30070
_journal_paper_doi               10.1039/D5RA03010B
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety
'0.091(C32 Mo8 N24 O20), 0.182(C4 N3), 2.818[H2O]'
_chemical_formula_sum            'C40 H95 Li4 Mo8 N30 O34.5'
_chemical_formula_weight         2343.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-11-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-04-14 deposited with the CCDC.	2025-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.435(3)
_cell_angle_beta                 115.999(3)
_cell_angle_gamma                107.431(2)
_cell_formula_units_Z            1
_cell_length_a                   13.3591(3)
_cell_length_b                   14.9668(4)
_cell_length_c                   15.2348(6)
_cell_measurement_reflns_used    11797
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.0160
_cell_measurement_theta_min      3.7570
_cell_volume                     2577.61(16)
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -39.00   1.00    1.00    --  -41.98 -57.00  30.00   49
  2  ω    -86.00  -5.00   1.00    1.00    --  -41.98 125.00  60.00   81
  3  ω   -108.00 -16.00   1.00    1.00    --  -41.98 -57.00-180.00   92
  4  ω    -73.00  19.00   1.00    1.00    --  -41.98  77.00 -30.00   92
  5  ω     22.00 115.00   1.00    1.00    --   41.98  38.00 -60.00   93
  6  ω    141.00 167.00   1.00    2.43    --  110.54  77.00 -30.00   26
  7  ω     87.00 177.00   1.00    2.43    --  110.54  30.00 -30.00   90
  8  ω     43.00 140.00   1.00    2.43    --  110.54 -77.00-150.00   97
  9  ω     37.00 107.00   1.00    2.43    --  110.54 -30.00  30.00   70
 10  ω     46.00 117.00   1.00    2.43    --  110.54-125.00  60.00   71
 11  ω     37.00 129.00   1.00    2.43    --  110.54 -30.00 150.00   92
 12  ω     85.00 110.00   1.00    2.43    --  110.54  77.00 -30.00   25
 13  ω     40.00 123.00   1.00    2.43    --  110.54 -77.00  30.00   83
 14  ω     42.00 116.00   1.00    2.43    --  110.54-125.00-150.00   74
 15  ω    130.00 155.00   1.00    2.43    --  110.54 -15.00 -60.00   25
 16  ω     85.00 110.00   1.00    2.43    --  110.54-101.00-137.00   25
 17  ω     36.00 122.00   1.00    2.43    --  110.54 -15.00 -60.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0279537000
_diffrn_orient_matrix_UB_12      -0.0078741000
_diffrn_orient_matrix_UB_13      -0.1097742000
_diffrn_orient_matrix_UB_21      0.0040631000
_diffrn_orient_matrix_UB_22      0.1039830000
_diffrn_orient_matrix_UB_23      0.0013876000
_diffrn_orient_matrix_UB_31      0.1333138000
_diffrn_orient_matrix_UB_32      0.0328408000
_diffrn_orient_matrix_UB_33      0.0307660000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17187
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.585
_diffrn_reflns_theta_max         66.585
_diffrn_reflns_theta_min         3.136
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.386
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       block
_exptl_crystal_F_000             1169
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.257
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         9096
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0602P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7958
_reflns_number_total             9096
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra03010b2.cif
_cod_data_source_block           exp_20216_auto
_cod_original_cell_volume        2577.61(15)
_cod_original_formula_sum        'C40 H95 Li4 Mo8 N30 O34.50'
_cod_database_code               7250798
_shelx_shelxl_version_number     2018/3
_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_max   0.488
_shelx_estimated_absorpt_t_min   0.366
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 Li21-H8A \\sim Li21-H8B
 with sigma of 0.02
 O13-Li21 \\sim O19-Li21
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O17 \\sim O14 \\sim O20: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O17 \\sim O23 \\sim O14: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O13 \\sim O19: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O17 \\sim O14: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O22 \\sim O20: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O16 \\sim O18: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O22 \\sim O23 \\sim O20: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
Uanis(O23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O17, Li1W, O14, O20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O13, O19, Li21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O17, O23, Li1W, O14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O17, Li1W, O14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O22, Li1W, O20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O16, O18, Li21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O22, O23, Li1W, O20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 1*[Sof(O13)+Sof(H13A)+Sof(H13B)+Sof(O16)+Sof(H16A)+Sof(H16B)+Sof(O17)+
 Sof(H17A)+Sof(H17B)+Sof(O18)+Sof(H18A)+Sof(H18B)+Sof(O19)+Sof(H19A)+Sof(H19B)+
 Sof(O14)+Sof(H14A)+Sof(H14B)+Sof(O20)+Sof(H20A)+Sof(H20B)]+1*[Sof(O22)+
 Sof(H22A)+Sof(H22B)]+1*[Sof(O23)+Sof(H23A)+Sof(H23B)]=1 with esd of 0.002
 Sof(O13)=Sof(H13A)=Sof(H13B)=Sof(O18)=Sof(H18A)=Sof(H18B)=Sof(O14)=Sof(H14A)=
 Sof(H14B)=1-FVAR(1)
 Sof(O16)=Sof(H16A)=Sof(H16B)=Sof(O17)=Sof(H17A)=Sof(H17B)=Sof(O19)=Sof(H19A)=
 Sof(H19B)=Sof(O20)=Sof(H20A)=Sof(H20B)=FVAR(1)
 Sof(O22)=Sof(H22A)=Sof(H22B)=FVAR(2)
 Sof(O23)=Sof(H23A)=Sof(H23B)=FVAR(3)
 Fixed Sof: O15(0.5) H15A(0.5) H15B(0.5) O21(0.75) H21A(0.75) H21B(0.75)
6.a Riding coordinates:
 O3(H3), O7(H7), O14(H14A,H14B), O21(H21A,H21B)
6.b Free rotating group:
 O8(H8A,H8B), O20(H20A,H20B)
6.c Rotating group:
 O12(H12A,H12B), O13(H13A,H13B), O17(H17A,H17B), O18(H18A,H18B), O19(H19A,
 H19B), O22(H22A,H22B), O23(H23A,H23B)
6.d Secondary CH2 refined with riding coordinates:
 O16(H16A,H16B)
6.e Aromatic/amide H refined with riding coordinates:
 N9(H9)
6.f X=CH2 refined with riding coordinates:
 O15(H15A,H15B)
6.g Idealised Me refined as rotating group:
 C01A(H01A,H01B,H01C), C01E(H01D,H01E,H01F), C01F(H01G,H01H,H01I), C01G(H01J,
 H01K,H01L), C01H(H01M,H01N,H01O), C01L(H01P,H01Q,H01R), C017(H01S,H01T,H01U),
 C019(H01V,H01W,H01X), C01P(H01Y,H,HA), C01Y(H01Z,HB,HC)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 182 electrons were 
found in a volume of 521Å³ in 1 void per unit cell. 
This is consistent with the presence of 
20[H2O] per Asymmetric Unit 
which account for 200 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.775
_oxdiff_exptl_absorpt_empirical_full_min 0.690
loop_
_space_group_symop_operation_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_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
Mo01 Mo 0.42546(3) 0.22551(2) 0.56701(2) 0.01512(9) Uani 1 1 d . . . . .
Mo02 Mo 0.35049(3) 0.57424(2) 0.22526(2) 0.01656(9) Uani 1 1 d . . . . .
Mo03 Mo 0.29128(3) 0.21688(2) 0.38312(2) 0.01661(9) Uani 1 1 d . . . . .
Mo04 Mo 0.25406(3) 0.39558(2) 0.20957(2) 0.01621(9) Uani 1 1 d . . . . .
O1 O 0.2846(2) 0.26091(19) 0.50035(19) 0.0156(5) Uani 1 1 d . . . . .
O2 O 0.2331(2) 0.5023(2) 0.2642(2) 0.0206(6) Uani 1 1 d . . . . .
O3 O 0.3425(2) 0.3628(2) 0.3570(2) 0.0194(6) Uani 1 1 d . . . . .
H3 H 0.266861 0.342648 0.341500 0.023 Uiso 1 1 d R U . . .
O4 O 0.3790(3) 0.1082(2) 0.5743(2) 0.0209(6) Uani 1 1 d . . . . .
O5 O 0.4581(2) 0.2331(2) 0.4540(2) 0.0218(6) Uani 1 1 d . . . . .
O6 O 0.4107(2) 0.4705(2) 0.2287(2) 0.0197(6) Uani 1 1 d . . . . .
O7 O 0.4751(2) 0.6227(2) 0.38192(19) 0.0198(6) Uani 1 1 d . . . . .
H7 H 0.493044 0.661784 0.344063 0.024 Uiso 1 1 d R U . . .
O9 O 0.1603(2) 0.3747(2) 0.0861(2) 0.0204(6) Uani 1 1 d . . . . .
O10 O 0.2761(3) 0.5839(2) 0.1041(2) 0.0210(6) Uani 1 1 d . . . . .
O11 O 0.2151(2) 0.0987(2) 0.3547(2) 0.0211(6) Uani 1 1 d . . . . .
N1 N 0.5912(3) 0.7447(2) 0.2991(2) 0.0173(7) Uani 1 1 d . . . . .
N2 N 0.3086(3) 0.2032(2) 0.2472(2) 0.0182(7) Uani 1 1 d . . . . .
N16 N 0.6898(3) 0.3045(2) 0.7350(2) 0.0186(7) Uani 1 1 d . . . . .
N4 N 0.2961(3) 0.2689(2) 0.1841(2) 0.0187(7) Uani 1 1 d . . . . .
N5 N 0.5155(3) 0.6655(3) 0.2281(2) 0.0206(7) Uani 1 1 d . . . . .
N6 N 0.6104(3) 0.2345(3) 0.6545(2) 0.0199(7) Uani 1 1 d . . . . .
N3 N 0.1086(3) 0.3076(2) 0.2366(2) 0.0202(7) Uani 1 1 d . . . . .
N8 N 0.1211(3) 0.2412(2) 0.2988(2) 0.0182(7) Uani 1 1 d . . . . .
N10 N 0.6725(3) 0.7268(3) 0.2034(3) 0.0226(7) Uani 1 1 d . . . . .
N11 N 0.3398(3) 0.1579(3) 0.1252(3) 0.0249(8) Uani 1 1 d . . . . .
N12 N 0.7842(3) 0.2131(3) 0.7162(3) 0.0274(8) Uani 1 1 d . . . . .
N13 N -0.0576(3) 0.2490(3) 0.2470(3) 0.0245(8) Uani 1 1 d . . . . .
C00Z C 0.3345(4) 0.1381(3) 0.2091(3) 0.0211(8) Uani 1 1 d . . . . .
C01A C 0.9034(4) 0.3505(3) 0.8552(3) 0.0306(10) Uani 1 1 d . . . . .
H01A H 0.913848 0.417340 0.848384 0.046 Uiso 1 1 calc R U . . .
H01B H 0.970595 0.335632 0.856488 0.046 Uiso 1 1 calc R U . . .
H01C H 0.899007 0.339019 0.916822 0.046 Uiso 1 1 calc R U . . .
C01E C 0.6188(4) 0.0997(4) 0.5654(4) 0.0352(11) Uani 1 1 d . . . . .
H01D H 0.538618 0.063335 0.553957 0.053 Uiso 1 1 calc R U . . .
H01E H 0.667801 0.058912 0.584842 0.053 Uiso 1 1 calc R U . . .
H01F H 0.615753 0.122648 0.504482 0.053 Uiso 1 1 calc R U . . .
C01F C -0.0519(4) 0.3724(3) 0.1389(4) 0.0288(10) Uani 1 1 d . . . . .
H01G H -0.051231 0.425733 0.177156 0.043 Uiso 1 1 calc R U . . .
H01H H -0.133527 0.336320 0.090523 0.043 Uiso 1 1 calc R U . . .
H01I H -0.004999 0.396644 0.104221 0.043 Uiso 1 1 calc R U . . .
C01G C -0.0027(4) 0.1357(3) 0.3657(4) 0.0312(10) Uani 1 1 d . . . . .
H01J H 0.010568 0.078904 0.347509 0.047 Uiso 1 1 calc R U . . .
H01K H -0.084786 0.119103 0.353897 0.047 Uiso 1 1 calc R U . . .
H01L H 0.050867 0.161142 0.435919 0.047 Uiso 1 1 calc R U . . .
C01H C 0.5181(4) 0.5799(4) 0.0888(3) 0.0322(11) Uani 1 1 d . . . . .
H01M H 0.457894 0.526633 0.093869 0.048 Uiso 1 1 calc R U . . .
H01N H 0.581877 0.558944 0.091084 0.048 Uiso 1 1 calc R U . . .
H01O H 0.482290 0.602904 0.026217 0.048 Uiso 1 1 calc R U . . .
C01L C 0.3095(5) 0.2898(4) 0.0269(4) 0.0373(12) Uani 1 1 d . . . . .
H01P H 0.226778 0.280743 -0.019128 0.056 Uiso 1 1 calc R U . . .
H01Q H 0.344644 0.264031 -0.007222 0.056 Uiso 1 1 calc R U . . .
H01R H 0.353420 0.357733 0.051094 0.056 Uiso 1 1 calc R U . . .
C010 C 0.6834(4) 0.7790(3) 0.2815(3) 0.0190(8) Uani 1 1 d . . . . .
C011 C -0.0003(3) 0.3096(3) 0.2068(3) 0.0194(8) Uani 1 1 d . . . . .
C013 C 0.0207(4) 0.2088(3) 0.3045(3) 0.0204(8) Uani 1 1 d . . . . .
C014 C 0.5671(4) 0.6578(3) 0.1727(3) 0.0244(9) Uani 1 1 d . . . . .
C015 C 0.3150(4) 0.2392(3) 0.1128(3) 0.0230(9) Uani 1 1 d . . . . .
C016 C 0.7918(4) 0.2890(3) 0.7695(3) 0.0238(9) Uani 1 1 d . . . . .
C017 C 0.7892(4) 0.8654(3) 0.3413(3) 0.0223(9) Uani 1 1 d . . . . .
H01S H 0.852511 0.868091 0.323994 0.033 Uiso 1 1 calc R U . . .
H01T H 0.816936 0.861932 0.411890 0.033 Uiso 1 1 calc R U . . .
H01U H 0.767225 0.922439 0.326928 0.033 Uiso 1 1 calc R U . . .
C018 C 0.6708(4) 0.1818(3) 0.6455(3) 0.0243(9) Uani 1 1 d . . . . .
C019 C 0.3540(4) 0.0527(3) 0.2534(3) 0.0291(10) Uani 1 1 d . . . . .
H01V H 0.277649 0.002155 0.231551 0.044 Uiso 1 1 calc R U . . .
H01W H 0.393860 0.068790 0.325722 0.044 Uiso 1 1 calc R U . . .
H01X H 0.403365 0.031039 0.232060 0.044 Uiso 1 1 calc R U . . .
O8 O 0.6377(3) 0.0539(2) 0.3124(2) 0.0314(7) Uani 1 1 d G . . . .
H8A H 0.619529 0.022136 0.256379 0.047 Uiso 1 1 d DG U . . .
H8B H 0.627622 0.010754 0.348403 0.047 Uiso 1 1 d DG U . . .
O12 O 0.6128(3) 0.2647(3) 0.3734(3) 0.0465(10) Uani 1 1 d . . . . .
H12A H 0.551935 0.268171 0.390849 0.070 Uiso 1 1 d R U . . .
H12B H 0.659086 0.313200 0.428404 0.070 Uiso 1 1 d R U . . .
O13 O 0.8346(6) 0.1951(5) 0.4881(5) 0.0383(18) Uani 0.518(5) 1 d D U P A 2
H13A H 0.789770 0.150078 0.428495 0.057 Uiso 0.518(5) 1 d R U P A 2
H13B H 0.864211 0.252310 0.531651 0.057 Uiso 0.518(5) 1 d R U P A 2
O15 O 0.8656(5) 0.4426(4) 0.4255(5) 0.0264(13) Uani 0.5 1 d . . P A .
H15A H 0.888792 0.499353 0.468481 0.040 Uiso 0.5 1 calc R U P . .
H15B H 0.796423 0.391461 0.413952 0.040 Uiso 0.5 1 calc R U P . .
O16 O 0.7743(5) 0.2755(4) 0.2919(4) 0.0203(14) Uani 0.482(5) 1 d . U P A 1
H16A H 0.710038 0.291551 0.237893 0.030 Uiso 0.482(5) 1 calc R U P A 1
H16B H 0.800956 0.237122 0.259047 0.030 Uiso 0.482(5) 1 calc R U P A 1
O17 O 1.1425(7) 0.5083(6) 0.3948(6) 0.041(2) Uani 0.482(5) 1 d . U P A 1
H17A H 1.148938 0.490632 0.342773 0.062 Uiso 0.482(5) 1 d R U P A 1
H17B H 1.192564 0.488318 0.443559 0.062 Uiso 0.482(5) 1 d R U P A 1
O18 O 0.7123(6) 0.2311(5) 0.2129(5) 0.0329(16) Uani 0.518(5) 1 d . U P A 2
H18A H 0.780861 0.231614 0.216392 0.049 Uiso 0.518(5) 1 d R U P A 2
H18B H 0.658667 0.186463 0.161055 0.049 Uiso 0.518(5) 1 d R U P A 2
O19 O 0.8552(6) 0.2335(6) 0.4494(6) 0.0399(19) Uani 0.482(5) 1 d D U P A 1
H19A H 0.871346 0.188279 0.484225 0.060 Uiso 0.482(5) 1 d R U P A 1
H19B H 0.865499 0.278751 0.493069 0.060 Uiso 0.482(5) 1 d R U P A 1
O22 O 0.9976(8) 0.6060(7) 0.3896(7) 0.0203(14) Uani 0.367(7) 1 d . U P A 2
H22A H 1.045826 0.648611 0.445115 0.031 Uiso 0.367(7) 1 d R U P A 2
H22B H 0.971827 0.640878 0.342373 0.031 Uiso 0.367(7) 1 d R U P A 2
O23 O 1.0586(16) 0.5563(13) 0.4291(13) 0.0202(16) Uani 0.150(6) 1 d . U P A 3
H23A H 1.034158 0.623095 0.414365 0.030 Uiso 0.150(6) 1 d R U P A 3
H23B H 1.134490 0.587952 0.411179 0.030 Uiso 0.150(6) 1 d R U P A 3
Li1W Li 0.9462(7) 0.4328(5) 0.3704(5) 0.0260(16) Uani 1 1 d . . . . .
Li21 Li 0.7006(8) 0.1916(6) 0.3512(8) 0.044(2) Uani 1 1 d D . . . .
O14 O 0.7986(6) 0.4138(5) 0.5874(5) 0.0387(18) Uani 0.518(5) 1 d . . P A 2
H14A H 0.822837 0.416083 0.542731 0.058 Uiso 0.518(5) 1 d R U P A 2
H14B H 0.818807 0.458523 0.639721 0.058 Uiso 0.518(5) 1 d R U P A 2
O20 O 0.9722(6) 0.6437(5) 0.3908(5) 0.0218(12) Uani 0.482(5) 1 d G U P A 1
H20A H 0.947729 0.583079 0.370604 0.033 Uiso 0.482(5) 1 d G U P A 1
H20B H 0.930367 0.665819 0.339891 0.033 Uiso 0.482(5) 1 d G U P A 1
O21 O 0.1155(5) -0.0576(4) 0.4447(5) 0.066(2) Uani 0.75 1 d . . P . .
H21A H 0.133151 -0.094234 0.489065 0.099 Uiso 0.75 1 d R U P . .
H21B H 0.167351 0.000176 0.454865 0.099 Uiso 0.75 1 d R U P . .
N9 N 0.4267(3) 0.1104(3) -0.0005(3) 0.0236(8) Uani 1 1 d . . . . .
H9 H 0.402398 0.117366 0.043447 0.028 Uiso 1 1 calc R U . . .
N14 N 0.4301(4) 0.0546(3) -0.1309(3) 0.0288(8) Uani 1 1 d . . . . .
N15 N 0.5316(4) 0.1637(4) 0.0045(4) 0.0479(13) Uani 1 1 d . . . . .
C01C C 0.5294(4) 0.1270(4) -0.0749(4) 0.0335(11) Uani 1 1 d . . . . .
C01D C 0.3674(5) 0.0470(3) -0.0811(3) 0.0326(11) Uani 1 1 d . . . . .
C01P C 0.6274(5) 0.1647(6) -0.1037(5) 0.070(2) Uani 1 1 d . . . . .
H01Y H 0.671679 0.231392 -0.073392 0.105 Uiso 1 1 calc R U . . .
H H 0.593147 0.159344 -0.175855 0.105 Uiso 1 1 calc R U . . .
HA H 0.680797 0.127616 -0.080437 0.105 Uiso 1 1 calc R U . . .
C01Y C 0.2490(7) -0.0229(7) -0.1098(5) 0.114(5) Uani 1 1 d . . . . .
H01Z H 0.242668 -0.040591 -0.050127 0.171 Uiso 1 1 calc R U . . .
HB H 0.237478 -0.079530 -0.150696 0.171 Uiso 1 1 calc R U . . .
HC H 0.188319 0.005036 -0.147466 0.171 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 0.0181 0.0091 '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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
_geom_angle_publ_flag
Mo03 Mo01 H7 122.96(9) . 2_666 ?
O1 Mo01 Mo03 48.98(7) . . ?
O1 Mo01 O5 93.55(11) . . ?
O1 Mo01 O7 86.88(11) . 2_666 ?
O1 Mo01 H7 92.27(12) . 2_666 ?
O1 Mo01 N1 83.98(12) . 2_666 ?
O1 Mo01 N6 161.82(12) . . ?
O4 Mo01 Mo03 98.60(10) . . ?
O4 Mo01 O1 106.96(13) . . ?
O4 Mo01 O5 106.17(13) . . ?
O4 Mo01 O7 158.03(12) . 2_666 ?
O4 Mo01 H7 136.04(13) . 2_666 ?
O4 Mo01 N1 87.87(13) . 2_666 ?
O4 Mo01 N6 90.58(14) . . ?
O5 Mo01 Mo03 48.67(8) . . ?
O5 Mo01 O7 89.48(11) . 2_666 ?
O5 Mo01 H7 111.76(12) . 2_666 ?
O5 Mo01 N1 165.82(13) . 2_666 ?
O5 Mo01 N6 85.93(12) . . ?
O7 Mo01 Mo03 103.34(7) 2_666 . ?
O7 Mo01 H7 23.31(4) 2_666 2_666 ?
O7 Mo01 N1 76.46(11) 2_666 2_666 ?
O7 Mo01 N6 74.94(12) 2_666 . ?
N1 Mo01 Mo03 132.47(9) 2_666 . ?
N1 Mo01 H7 54.57(12) 2_666 2_666 ?
N6 Mo01 Mo03 134.50(9) . . ?
N6 Mo01 H7 71.22(13) . 2_666 ?
N6 Mo01 N1 92.08(12) . 2_666 ?
Mo04 Mo02 H7 127.0 . . ?
O2 Mo02 Mo04 48.87(8) . . ?
O2 Mo02 O7 88.31(11) . . ?
O2 Mo02 H7 109.9 . . ?
O2 Mo02 N16 83.53(12) . 2_666 ?
O2 Mo02 N5 163.32(12) . . ?
O6 Mo02 Mo04 48.92(8) . . ?
O6 Mo02 O2 92.93(12) . . ?
O6 Mo02 O7 88.83(11) . . ?
O6 Mo02 H7 97.3 . . ?
O6 Mo02 N16 164.41(12) . 2_666 ?
O6 Mo02 N5 86.17(13) . . ?
O7 Mo02 Mo04 105.28(8) . . ?
O7 Mo02 H7 23.8 . . ?
O7 Mo02 N16 75.93(11) . 2_666 ?
O7 Mo02 N5 75.02(11) . . ?
O10 Mo02 Mo04 97.79(10) . . ?
O10 Mo02 O2 107.06(13) . . ?
O10 Mo02 O6 106.96(12) . . ?
O10 Mo02 O7 156.93(12) . . ?
O10 Mo02 H7 134.1 . . ?
O10 Mo02 N16 88.56(13) . 2_666 ?
O10 Mo02 N5 89.07(13) . . ?
N16 Mo02 Mo04 131.83(9) 2_666 . ?
N16 Mo02 H7 69.9 2_666 . ?
N16 Mo02 N5 92.87(13) 2_666 . ?
N5 Mo02 Mo04 134.69(10) . . ?
N5 Mo02 H7 53.8 . . ?
Mo01 Mo03 H3 115.3 . . ?
O1 Mo03 Mo01 48.94(8) . . ?
O1 Mo03 O3 89.82(11) . . ?
O1 Mo03 H3 83.4 . . ?
O1 Mo03 N2 166.29(12) . . ?
O1 Mo03 N8 85.47(12) . . ?
O3 Mo03 Mo01 104.32(7) . . ?
O3 Mo03 H3 23.7 . . ?
O3 Mo03 N2 76.49(11) . . ?
O3 Mo03 N8 75.90(12) . . ?
O5 Mo03 Mo01 49.07(8) . . ?
O5 Mo03 O1 93.88(11) . . ?
O5 Mo03 O3 87.76(12) . . ?
O5 Mo03 H3 110.9 . . ?
O5 Mo03 N2 86.39(12) . . ?
O5 Mo03 N8 163.64(13) . . ?
O11 Mo03 Mo01 98.60(9) . . ?
O11 Mo03 O1 105.63(12) . . ?
O11 Mo03 O3 157.07(12) . . ?
O11 Mo03 H3 139.7 . . ?
O11 Mo03 O5 107.52(13) . . ?
O11 Mo03 N2 87.28(13) . . ?
O11 Mo03 N8 88.32(13) . . ?
N2 Mo03 Mo01 134.89(9) . . ?
N2 Mo03 H3 83.7 . . ?
N2 Mo03 N8 90.43(12) . . ?
N8 Mo03 Mo01 134.16(9) . . ?
N8 Mo03 H3 52.7 . . ?
Mo02 Mo04 H3 116.8 . . ?
O2 Mo04 Mo02 48.97(8) . . ?
O2 Mo04 O3 90.41(11) . . ?
O2 Mo04 H3 84.8 . . ?
O2 Mo04 O6 93.02(12) . . ?
O2 Mo04 N4 166.50(12) . . ?
O2 Mo04 N3 85.10(13) . . ?
O3 Mo04 Mo02 105.10(8) . . ?
O3 Mo04 H3 23.6 . . ?
O3 Mo04 N4 76.11(11) . . ?
O3 Mo04 N3 75.73(11) . . ?
O6 Mo04 Mo02 48.91(8) . . ?
O6 Mo04 O3 86.49(11) . . ?
O6 Mo04 H3 109.6 . . ?
O6 Mo04 N4 86.93(12) . . ?
O6 Mo04 N3 162.09(12) . . ?
O9 Mo04 Mo02 97.16(10) . . ?
O9 Mo04 O2 105.61(13) . . ?
O9 Mo04 O3 157.69(12) . . ?
O9 Mo04 H3 140.6 . . ?
O9 Mo04 O6 107.61(12) . . ?
O9 Mo04 N4 87.21(13) . . ?
O9 Mo04 N3 90.00(13) . . ?
N4 Mo04 Mo02 134.95(9) . . ?
N4 Mo04 H3 82.5 . . ?
N3 Mo04 Mo02 133.79(9) . . ?
N3 Mo04 H3 52.5 . . ?
N3 Mo04 N4 90.80(13) . . ?
Mo01 O1 Mo03 82.08(10) . . ?
Mo04 O2 Mo02 82.16(11) . . ?
Mo03 O3 H3 70.6 . . ?
Mo04 O3 Mo03 119.52(13) . . ?
Mo04 O3 H3 74.9 . . ?
Mo03 O5 Mo01 82.25(10) . . ?
Mo02 O6 Mo04 82.16(11) . . ?
Mo01 O7 H7 56.5 2_666 . ?
Mo02 O7 Mo01 118.66(13) . 2_666 ?
Mo02 O7 H7 67.5 . . ?
N5 N1 Mo01 122.5(2) . 2_666 ?
C010 N1 Mo01 129.4(3) . 2_666 ?
C010 N1 N5 106.0(3) . . ?
N4 N2 Mo03 122.8(2) . . ?
C00Z N2 Mo03 131.2(3) . . ?
C00Z N2 N4 106.0(3) . . ?
N6 N16 Mo02 123.1(2) . 2_666 ?
C016 N16 Mo02 129.8(3) . 2_666 ?
C016 N16 N6 106.4(3) . . ?
N2 N4 Mo04 122.8(2) . . ?
C015 N4 Mo04 131.1(3) . . ?
C015 N4 N2 106.1(3) . . ?
N1 N5 Mo02 122.4(2) . . ?
C014 N5 Mo02 131.5(3) . . ?
C014 N5 N1 106.1(3) . . ?
N16 N6 Mo01 122.4(3) . . ?
C018 N6 Mo01 131.7(3) . . ?
C018 N6 N16 105.9(3) . . ?
N8 N3 Mo04 123.0(3) . . ?
C011 N3 Mo04 130.8(3) . . ?
C011 N3 N8 106.0(3) . . ?
N3 N8 Mo03 122.4(2) . . ?
C013 N8 Mo03 130.5(3) . . ?
C013 N8 N3 106.6(3) . . ?
C014 N10 C010 103.3(3) . . ?
C00Z N11 C015 103.2(4) . . ?
C016 N12 C018 103.8(4) . . ?
C011 N13 C013 104.5(4) . . ?
N2 C00Z N11 112.1(4) . . ?
N2 C00Z C019 124.2(4) . . ?
N11 C00Z C019 123.7(4) . . ?
H01A C01A H01B 109.5 . . ?
H01A C01A H01C 109.5 . . ?
H01B C01A H01C 109.5 . . ?
C016 C01A H01A 109.5 . . ?
C016 C01A H01B 109.5 . . ?
C016 C01A H01C 109.5 . . ?
H01D C01E H01E 109.5 . . ?
H01D C01E H01F 109.5 . . ?
H01E C01E H01F 109.5 . . ?
C018 C01E H01D 109.5 . . ?
C018 C01E H01E 109.5 . . ?
C018 C01E H01F 109.5 . . ?
H01G C01F H01H 109.5 . . ?
H01G C01F H01I 109.5 . . ?
H01H C01F H01I 109.5 . . ?
C011 C01F H01G 109.5 . . ?
C011 C01F H01H 109.5 . . ?
C011 C01F H01I 109.5 . . ?
H01J C01G H01K 109.5 . . ?
H01J C01G H01L 109.5 . . ?
H01K C01G H01L 109.5 . . ?
C013 C01G H01J 109.5 . . ?
C013 C01G H01K 109.5 . . ?
C013 C01G H01L 109.5 . . ?
H01M C01H H01N 109.5 . . ?
H01M C01H H01O 109.5 . . ?
H01N C01H H01O 109.5 . . ?
C014 C01H H01M 109.5 . . ?
C014 C01H H01N 109.5 . . ?
C014 C01H H01O 109.5 . . ?
H01P C01L H01Q 109.5 . . ?
H01P C01L H01R 109.5 . . ?
H01Q C01L H01R 109.5 . . ?
C015 C01L H01P 109.5 . . ?
C015 C01L H01Q 109.5 . . ?
C015 C01L H01R 109.5 . . ?
N1 C010 N10 112.2(4) . . ?
N1 C010 C017 124.8(4) . . ?
N10 C010 C017 123.0(4) . . ?
N3 C011 N13 111.6(4) . . ?
N3 C011 C01F 124.6(4) . . ?
N13 C011 C01F 123.8(4) . . ?
N8 C013 N13 111.3(4) . . ?
N8 C013 C01G 124.1(4) . . ?
N13 C013 C01G 124.6(4) . . ?
N5 C014 N10 112.4(4) . . ?
N5 C014 C01H 124.5(4) . . ?
N10 C014 C01H 123.0(4) . . ?
N4 C015 N11 112.6(4) . . ?
N4 C015 C01L 124.1(4) . . ?
N11 C015 C01L 123.3(4) . . ?
N16 C016 N12 112.0(4) . . ?
N16 C016 C01A 124.2(4) . . ?
N12 C016 C01A 123.8(4) . . ?
C010 C017 H01S 109.5 . . ?
C010 C017 H01T 109.5 . . ?
C010 C017 H01U 109.5 . . ?
H01S C017 H01T 109.5 . . ?
H01S C017 H01U 109.5 . . ?
H01T C017 H01U 109.5 . . ?
N6 C018 N12 111.8(4) . . ?
N6 C018 C01E 123.5(4) . . ?
N12 C018 C01E 124.6(4) . . ?
C00Z C019 H01V 109.5 . . ?
C00Z C019 H01W 109.5 . . ?
C00Z C019 H01X 109.5 . . ?
H01V C019 H01W 109.5 . . ?
H01V C019 H01X 109.5 . . ?
H01W C019 H01X 109.5 . . ?
H8A O8 H8B 104.5 . . ?
Li21 O8 H8A 127.2 . . ?
Li21 O8 H8B 128.2 . . ?
H12A O12 H12B 80.6 . . ?
Li21 O12 H12A 149.8 . . ?
Li21 O12 H12B 113.7 . . ?
H13A O13 H13B 159.5 . . ?
Li21 O13 H13A 46.1 . . ?
Li21 O13 H13B 113.6 . . ?
H15A O15 H15B 120.0 . . ?
Li1W O15 H15A 120.0 . . ?
Li1W O15 H15B 120.0 . . ?
H16A O16 H16B 105.9 . . ?
Li1W O16 H16A 105.0 . . ?
Li1W O16 H16B 105.0 . . ?
Li21 O16 H16A 105.0 . . ?
Li21 O16 H16B 105.0 . . ?
Li21 O16 Li1W 129.0(5) . . ?
H17A O17 H17B 104.0 . . ?
Li1W O17 H17A 110.0 . . ?
Li1W O17 H17B 110.4 . . ?
H18A O18 H18B 103.5 . . ?
Li21 O18 H18A 110.9 . . ?
Li21 O18 H18B 110.4 . . ?
H19A O19 H19B 103.8 . . ?
Li21 O19 H19A 110.7 . . ?
Li21 O19 H19B 110.0 . . ?
H22A O22 H22B 104.6 . . ?
Li1W O22 H22A 128.0 . . ?
Li1W O22 H22B 127.5 . . ?
H23A O23 H23B 89.6 . . ?
Li1W O23 H23A 122.6 . . ?
Li1W O23 H23B 122.7 . . ?
O15 Li1W O16 79.7(4) . . ?
O15 Li1W O17 136.9(5) . . ?
O15 Li1W O22 82.1(4) . . ?
O15 Li1W O23 93.7(7) . . ?
O15 Li1W O20 74.7(3) . . ?
O15 Li1W H20A 74.2 . . ?
O16 Li1W O20 136.1(3) . . ?
O16 Li1W H20A 130.8 . . ?
O17 Li1W O16 141.0(4) . . ?
O17 Li1W O20 77.5(3) . . ?
O17 Li1W H20A 81.3 . . ?
O20 Li1W H20A 5.9 . . ?
O8 Li21 O13 96.6(5) . . ?
O8 Li21 H13A 72.3 . . ?
O8 Li21 O18 98.2(4) . . ?
O8 Li21 H19A 93.1 . . ?
O8 Li21 H19B 127.3 . . ?
O12 Li21 O8 123.3(5) . . ?
O12 Li21 O13 106.2(5) . . ?
O12 Li21 H13A 128.0 . . ?
O12 Li21 O18 105.7(5) . . ?
O12 Li21 H19A 118.1 . . ?
O12 Li21 H19B 89.0 . . ?
O13 Li21 H13A 26.2 . . ?
O13 Li21 O18 128.8(5) . . ?
O16 Li21 O8 124.5(5) . . ?
O16 Li21 O12 99.2(5) . . ?
O16 Li21 H19A 96.5 . . ?
O16 Li21 H19B 82.3 . . ?
O18 Li21 H13A 121.7 . . ?
O19 Li21 O8 112.3(6) . . ?
O19 Li21 O12 110.1(5) . . ?
O19 Li21 O16 78.6(5) . . ?
O19 Li21 H19A 20.9 . . ?
O19 Li21 H19B 21.1 . . ?
H19A Li21 H19B 35.1 . . ?
H14A O14 H14B 131.2 . . ?
Li1W O20 H20A 15.4 . . ?
Li1W O20 H20B 119.5 . . ?
H20A O20 H20B 104.5 . . ?
H21A O21 H21B 119.2 . . ?
N15 N9 H9 125.4 . . ?
C01D N9 H9 125.4 . . ?
C01D N9 N15 109.2(4) . . ?
C01D N14 C01C 103.0(4) . . ?
C01C N15 N9 103.6(4) . . ?
N14 C01C C01P 122.5(4) . . ?
N15 C01C N14 113.9(4) . . ?
N15 C01C C01P 123.5(5) . . ?
N9 C01D N14 110.3(4) . . ?
N9 C01D C01Y 123.5(5) . . ?
N14 C01D C01Y 126.2(5) . . ?
C01C C01P H01Y 109.5 . . ?
C01C C01P H 109.5 . . ?
C01C C01P HA 109.5 . . ?
H01Y C01P H 109.5 . . ?
H01Y C01P HA 109.5 . . ?
H C01P HA 109.5 . . ?
C01D C01Y H01Z 109.5 . . ?
C01D C01Y HB 109.5 . . ?
C01D C01Y HC 109.5 . . ?
H01Z C01Y HB 109.5 . . ?
H01Z C01Y HC 109.5 . . ?
HB C01Y HC 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo01 Mo03 2.5557(4) . ?
Mo01 O1 1.946(3) . ?
Mo01 O4 1.701(3) . ?
Mo01 O5 1.949(3) . ?
Mo01 O7 2.189(3) 2_666 ?
Mo01 H7 1.854(3) 2_666 ?
Mo01 N1 2.203(3) 2_666 ?
Mo01 N6 2.193(3) . ?
Mo02 Mo04 2.5541(5) . ?
Mo02 O2 1.945(3) . ?
Mo02 O6 1.943(3) . ?
Mo02 O7 2.182(3) . ?
Mo02 H7 2.0166 . ?
Mo02 O10 1.702(3) . ?
Mo02 N16 2.192(3) 2_666 ?
Mo02 N5 2.200(3) . ?
Mo03 O1 1.947(3) . ?
Mo03 O3 2.181(3) . ?
Mo03 H3 2.0630 . ?
Mo03 O5 1.937(3) . ?
Mo03 O11 1.696(3) . ?
Mo03 N2 2.196(3) . ?
Mo03 N8 2.212(3) . ?
Mo04 O2 1.942(3) . ?
Mo04 O3 2.172(3) . ?
Mo04 H3 2.1215 . ?
Mo04 O6 1.944(3) . ?
Mo04 O9 1.702(3) . ?
Mo04 N4 2.209(3) . ?
Mo04 N3 2.204(3) . ?
O3 H3 0.8801 . ?
O7 H7 0.8802 . ?
N1 N5 1.379(5) . ?
N1 C010 1.329(5) . ?
N2 N4 1.376(5) . ?
N2 C00Z 1.333(5) . ?
N16 N6 1.378(5) . ?
N16 C016 1.323(6) . ?
N4 C015 1.319(5) . ?
N5 C014 1.325(5) . ?
N6 C018 1.331(6) . ?
N3 N8 1.374(5) . ?
N3 C011 1.331(5) . ?
N8 C013 1.324(5) . ?
N10 C010 1.346(5) . ?
N10 C014 1.346(6) . ?
N11 C00Z 1.343(5) . ?
N11 C015 1.348(6) . ?
N12 C016 1.343(6) . ?
N12 C018 1.345(6) . ?
N13 C011 1.336(5) . ?
N13 C013 1.344(6) . ?
C00Z C019 1.488(6) . ?
C01A H01A 0.9800 . ?
C01A H01B 0.9800 . ?
C01A H01C 0.9800 . ?
C01A C016 1.492(6) . ?
C01E H01D 0.9800 . ?
C01E H01E 0.9800 . ?
C01E H01F 0.9800 . ?
C01E C018 1.485(6) . ?
C01F H01G 0.9800 . ?
C01F H01H 0.9800 . ?
C01F H01I 0.9800 . ?
C01F C011 1.486(6) . ?
C01G H01J 0.9800 . ?
C01G H01K 0.9800 . ?
C01G H01L 0.9800 . ?
C01G C013 1.494(6) . ?
C01H H01M 0.9800 . ?
C01H H01N 0.9800 . ?
C01H H01O 0.9800 . ?
C01H C014 1.486(6) . ?
C01L H01P 0.9800 . ?
C01L H01Q 0.9800 . ?
C01L H01R 0.9800 . ?
C01L C015 1.501(6) . ?
C010 C017 1.502(6) . ?
C017 H01S 0.9800 . ?
C017 H01T 0.9800 . ?
C017 H01U 0.9800 . ?
C019 H01V 0.9800 . ?
C019 H01W 0.9800 . ?
C019 H01X 0.9800 . ?
O8 H8A 0.8698 . ?
O8 H8B 0.8684 . ?
O8 Li21 1.952(9) . ?
O12 H12A 0.9738 . ?
O12 H12B 0.9376 . ?
O12 Li21 1.949(9) . ?
O13 H13A 0.9535 . ?
O13 H13B 0.9425 . ?
O13 Li21 2.056(13) . ?
O15 H15A 0.9500 . ?
O15 H15B 0.9500 . ?
O15 Li1W 1.665(10) . ?
O16 H16A 0.9900 . ?
O16 H16B 0.9900 . ?
O16 Li1W 2.560(9) . ?
O16 Li21 1.849(12) . ?
O17 H17A 0.8807 . ?
O17 H17B 0.8813 . ?
O17 Li1W 2.378(12) . ?
O18 H18A 0.8910 . ?
O18 H18B 0.8903 . ?
O18 Li21 2.251(13) . ?
O19 H19A 0.8827 . ?
O19 H19B 0.8817 . ?
O19 Li21 1.844(12) . ?
O22 H22A 0.8975 . ?
O22 H22B 0.8962 . ?
O22 Li1W 2.455(12) . ?
O23 H23A 1.1361 . ?
O23 H23B 1.1331 . ?
O23 Li1W 1.90(2) . ?
Li1W O20 3.070(10) . ?
Li1W H20A 2.2436 . ?
Li21 H13A 1.5549 . ?
Li21 H19A 2.3090 . ?
Li21 H19B 2.2998 . ?
O14 H14A 0.8699 . ?
O14 H14B 0.9226 . ?
O20 H20A 0.8693 . ?
O20 H20B 0.8700 . ?
O21 H21A 0.8699 . ?
O21 H21B 0.8922 . ?
N9 H9 0.8800 . ?
N9 N15 1.357(6) . ?
N9 C01D 1.310(6) . ?
N14 C01C 1.339(7) . ?
N14 C01D 1.338(6) . ?
N15 C01C 1.310(6) . ?
C01C C01P 1.513(7) . ?
C01D C01Y 1.478(8) . ?
C01P H01Y 0.9800 . ?
C01P H 0.9800 . ?
C01P HA 0.9800 . ?
C01Y H01Z 0.9800 . ?
C01Y HB 0.9800 . ?
C01Y HC 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
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C01G H01J O11 0.98 2.61 3.193(6) 118.1 . yes
O8 H8A N14 0.87 1.95 2.821(5) 176.4 2_655 yes
O8 H8B O4 0.87 2.14 2.999(4) 168.3 2_656 yes
O13 H13B O22 0.94 2.24 3.101(12) 151.4 2_766 yes
O17 H17A O2 0.88 1.95 2.759(7) 152.3 1_655 yes
O18 H18A N13 0.89 1.93 2.809(7) 169.2 1_655 yes
O18 H18B N15 0.89 2.19 2.948(8) 143.5 . yes
O19 H19B O15 0.88 2.67 3.122(11) 113.3 . yes
O19 H19B O20 0.88 2.07 2.663(10) 124.0 2_766 yes
O22 H22A O13 0.90 2.32 3.101(12) 146.1 2_766 yes
O14 H14B O2 0.92 2.02 2.826(7) 144.7 2_666 yes
N9 H9 N11 0.88 1.96 2.818(5) 166.3 . yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo01 N1 N5 Mo02 11.8(4) 2_666 . . . ?
Mo01 N1 N5 C014 -165.0(3) 2_666 . . . ?
Mo01 N1 C010 N10 163.3(3) 2_666 . . . ?
Mo01 N1 C010 C017 -16.1(6) 2_666 . . . ?
Mo01 N6 C018 N12 179.8(3) . . . . ?
Mo01 N6 C018 C01E 0.9(7) . . . . ?
Mo02 N16 N6 Mo01 -8.1(4) 2_666 . . . ?
Mo02 N16 N6 C018 171.0(3) 2_666 . . . ?
Mo02 N16 C016 N12 -170.6(3) 2_666 . . . ?
Mo02 N16 C016 C01A 7.2(7) 2_666 . . . ?
Mo02 N5 C014 N10 -176.0(3) . . . . ?
Mo02 N5 C014 C01H 1.4(7) . . . . ?
Mo03 N2 N4 Mo04 -1.0(4) . . . . ?
Mo03 N2 N4 C015 178.5(3) . . . . ?
Mo03 N2 C00Z N11 -178.1(3) . . . . ?
Mo03 N2 C00Z C019 2.6(6) . . . . ?
Mo03 N8 C013 N13 173.4(3) . . . . ?
Mo03 N8 C013 C01G -7.6(6) . . . . ?
Mo04 N4 C015 N11 179.2(3) . . . . ?
Mo04 N4 C015 C01L -0.9(7) . . . . ?
Mo04 N3 N8 Mo03 1.6(4) . . . . ?
Mo04 N3 N8 C013 174.2(3) . . . . ?
Mo04 N3 C011 N13 -174.5(3) . . . . ?
Mo04 N3 C011 C01F 4.4(6) . . . . ?
N1 N5 C014 N10 0.4(5) . . . . ?
N1 N5 C014 C01H 177.8(4) . . . . ?
N2 N4 C015 N11 -0.3(5) . . . . ?
N2 N4 C015 C01L 179.6(4) . . . . ?
N16 N6 C018 N12 0.8(5) . . . . ?
N16 N6 C018 C01E -178.1(4) . . . . ?
N4 N2 C00Z N11 0.2(5) . . . . ?
N4 N2 C00Z C019 -179.2(4) . . . . ?
N5 N1 C010 N10 -0.1(5) . . . . ?
N5 N1 C010 C017 -179.6(4) . . . . ?
N6 N16 C016 N12 0.3(5) . . . . ?
N6 N16 C016 C01A 178.1(4) . . . . ?
N3 N8 C013 N13 1.6(5) . . . . ?
N3 N8 C013 C01G -179.3(4) . . . . ?
N8 N3 C011 N13 0.5(4) . . . . ?
N8 N3 C011 C01F 179.4(4) . . . . ?
C00Z N2 N4 Mo04 -179.4(3) . . . . ?
C00Z N2 N4 C015 0.1(4) . . . . ?
C00Z N11 C015 N4 0.4(5) . . . . ?
C00Z N11 C015 C01L -179.5(5) . . . . ?
C010 N1 N5 Mo02 176.7(3) . . . . ?
C010 N1 N5 C014 -0.1(5) . . . . ?
C010 N10 C014 N5 -0.4(5) . . . . ?
C010 N10 C014 C01H -177.9(5) . . . . ?
C011 N3 N8 Mo03 -173.9(2) . . . . ?
C011 N3 N8 C013 -1.3(4) . . . . ?
C011 N13 C013 N8 -1.3(5) . . . . ?
C011 N13 C013 C01G 179.7(4) . . . . ?
C013 N13 C011 N3 0.4(5) . . . . ?
C013 N13 C011 C01F -178.5(4) . . . . ?
C014 N10 C010 N1 0.3(5) . . . . ?
C014 N10 C010 C017 179.8(4) . . . . ?
C015 N11 C00Z N2 -0.3(5) . . . . ?
C015 N11 C00Z C019 179.0(4) . . . . ?
C016 N16 N6 Mo01 -179.7(3) . . . . ?
C016 N16 N6 C018 -0.7(4) . . . . ?
C016 N12 C018 N6 -0.6(5) . . . . ?
C016 N12 C018 C01E 178.2(5) . . . . ?
C018 N12 C016 N16 0.2(5) . . . . ?
C018 N12 C016 C01A -177.6(4) . . . . ?
Li1W O16 Li21 O8 -145.3(5) . . . . ?
Li1W O16 Li21 O12 72.9(7) . . . . ?
Li1W O16 Li21 O19 -35.9(6) . . . . ?
N9 N15 C01C N14 0.6(7) . . . . ?
N9 N15 C01C C01P 178.4(6) . . . . ?
N15 N9 C01D N14 0.9(6) . . . . ?
N15 N9 C01D C01Y -180.0(7) . . . . ?
C01C N14 C01D N9 -0.6(6) . . . . ?
C01C N14 C01D C01Y -179.6(8) . . . . ?
C01D N9 N15 C01C -0.9(6) . . . . ?
C01D N14 C01C N15 0.0(7) . . . . ?
C01D N14 C01C C01P -177.9(6) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.545 -0.545 0.545 520.7 182.2 '20 H2O'
