# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_matng01
_database_code_depnum_ccdc_archive 'CCDC 2481875'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2025-08-21 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;

_vrf_PLAT971_matng01             
;
PROBLEM: _B Check Calcd Resid. Dens.  0.77Ang From Mo7 .. 2.67 eA-3 
RESPONSE: This peak is likely due to residual absorption errors,
despite a careful face-indexed absorption correction.
;

_vrf_PLAT301_matng01             
;
PROBLEM: _G Main Residue Disorder ..............(Resd    1) .. 4% 
RESPONSE: Two methoxy ligands are modeled as disordered over two
positions each: O13-C3, 0.74(2):0.26(2), O25-C7, 0.72(3):0.28(3).
;

_vrf_PLAT302_matng01             
;
PROBLEM: _G Anion/Solvent/Minor-Residue Disorder (Resd    2) .. 29% 
         _G Anion/Solvent/Minor-Residue Disorder (Resd  3-5) .. 100% 
RESPONSE: Butyl groups C13-C16 and C21-C24 are modeled as disordered
over two positions each (0.676(17):0.324(17) and 0.659(18):0.341(18),
respectively). Cation N4/C25-C40 is modeled as disorder over two
positions (0.525(7):0.475(7)). The diethyl ether solvent molecule
is modeled as disordered over a nearby crystallographic inversion
center (0.50:0.50).
;

_vrf_PLAT860_matng01             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 740 
RESPONSE: Analogous bond lengths and angles among the various
disordered species were restrained to be similar. Anisotropic
displacement parameters for proximal atoms were restrained to
be similar and restrained toward the expected motion relative
to bond direction.
;

_audit_creation_date             2025-05-15
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C8 H24 Ce Mo10 N2 O36, 2(C16 H36 N), C2 H3 N, 0.5(C4 H10 O)'
_chemical_formula_sum            'C44 H104 Ce Mo10 N5 O36.50'
_chemical_formula_weight         2386.84
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
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'
Ce Ce -1.8482 9.6596 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.78196(10)
_cell_length_b                   15.03091(7)
_cell_length_c                   24.10430(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.8717(4)
_cell_angle_gamma                90
_cell_volume                     7881.90(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    70182
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      80.0230
_cell_measurement_theta_min      3.0280
_shelx_estimated_absorpt_T_max   0.371
_shelx_estimated_absorpt_T_min   0.118
_exptl_absorpt_coefficient_mu    17.645
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4692
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            134413
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.125
_diffrn_reflns_theta_min         3.467
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  25.00   0.50    0.43    --  -47.28  59.00 172.00  160
  2  ω   -119.00 -32.00   0.50    0.43    --  -47.28 -59.00  32.00  174
  3  ω    -24.00  63.00   0.50    0.43    --   47.28 -59.00  32.00  174
  4  ω     32.00 120.00   0.50    0.43    --   47.28  59.00 172.00  176
  5  ω   -163.00 -76.00   0.50    1.73    --  -91.75 -59.00  32.00  174
  6  ω    -55.00 -19.00   0.50    1.73    --  -91.75  59.00 172.00   72
  7  ω     98.00 178.00   0.50    1.73    --  113.25  59.00 172.00  160
  8  ω     42.00  81.00   0.50    1.73    --  113.25 -59.00  32.00   78
  9  ω    -13.00  28.00   0.50    0.43    --  -47.28  19.00 -60.00   82
 10  ω    -13.00  28.00   0.50    0.43    --  -47.28  19.00 -30.00   82
 11  ω     34.00  93.00   0.50    0.43    --   47.28-125.00-150.00  118
 12  ω    -58.00 -19.00   0.50    1.73    --  -91.75  61.00 -60.00   78
 13  ω    -58.00 -19.00   0.50    1.73    --  -91.75  61.00   0.00   78
 14  ω     42.00  84.00   0.50    1.73    --  113.25 -61.00-150.00   84
 15  ω     42.00  84.00   0.50    1.73    --  113.25 -61.00  60.00   84
 16  ω     42.00 118.00   0.50    1.73    --  113.25 -77.00 120.00  152
 17  ω    100.00 178.00   0.50    1.73    --  113.25  15.00 -30.00  156
 18  ω     44.00 111.00   0.50    1.73    --  113.25-125.00  60.00  134
 19  ω     42.00  84.00   0.50    1.73    --  113.25 -61.00 -90.00   84
 20  ω     42.00 106.00   0.50    1.73    --  113.25 -94.00  90.00  128
 21  ω     42.00  84.00   0.50    1.73    --  113.25 -61.00   0.00   84
 22  ω    101.00 178.00   0.50    1.73    --  113.25  45.00  60.00  154
 23  ω     42.00  84.00   0.50    1.73    --  113.25 -61.00 120.00   84
 24  ω     97.00 178.00   0.50    1.73    --  113.25  61.00 120.00  162
 25  ω    101.00 178.00   0.50    1.73    --  113.25  45.00  60.00  154
 26  ω     42.00  84.00   0.50    1.73    --  113.25 -61.00-180.00   84
 27  ω    101.00 178.00   0.50    1.73    --  113.25  30.00-120.00  154
 28  ω     42.00 118.00   0.50    1.73    --  113.25 -77.00-180.00  152
 29  ω     42.00 118.00   0.50    1.73    --  113.25 -77.00-180.00  152
 30  ω     42.00 106.00   0.50    1.73    --  113.25 -94.00 -90.00  128
 31  ω    101.00 178.00   0.50    1.73    --  113.25  30.00 -90.00  154
 32  ω    -13.00  28.00   0.50    0.43    --  -47.28  19.00  60.00   82
 33  ω     32.00 120.00   0.50    0.43    --   47.28  57.00   0.00  176
 34  ω     25.00 120.00   0.50    0.43    --   47.28  77.00  90.00  190
 35  ω     25.00 120.00   0.50    0.43    --   47.28  77.00  30.00  190
 36  ω     25.00 120.00   0.50    0.43    --   47.28  77.00 -90.00  190
 37  ω     25.00 120.00   0.50    0.43    --   47.28  77.00-150.00  190
 38  ω    101.00 178.00   0.50    1.73    --  113.25  45.00  90.00  154
 39  ω    101.00 178.00   0.50    1.73    --  113.25  45.00   0.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0013322000
_diffrn_orient_matrix_UB_12      0.0152147000
_diffrn_orient_matrix_UB_13      0.0632565000
_diffrn_orient_matrix_UB_21      0.0516507000
_diffrn_orient_matrix_UB_22      -0.0695008000
_diffrn_orient_matrix_UB_23      0.0079637000
_diffrn_orient_matrix_UB_31      0.0484127000
_diffrn_orient_matrix_UB_32      0.0737956000
_diffrn_orient_matrix_UB_33      -0.0055204000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16179
_reflns_number_total             16997
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.136a 64-bit (release 23-08-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         2.579
_refine_diff_density_min         -2.231
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1131
_refine_ls_number_reflns         16997
_refine_ls_number_restraints     740
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+62.0663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1102
_refine_special_details          
;
Two methoxy ligands are modeled as disordered over two positions
each: O13-C3, 0.74(2):0.26(2), O25-C7, 0.72(3):0.28(3). Butyl
groups C13-C16 and C21-C24 are modeled as disordered over two
positions each (0.676(17):0.324(17) and 0.659(18):0.341(18),
respectively). Cation N4/C25-C40 is modeled as disorder over two
positions (0.525(7):0.475(7)).

Analogous bond lengths and angles among the various
disordered species were restrained to be similar. Anisotropic
displacement parameters for proximal atoms were restrained to
be similar and restrained toward the expected motion relative
to bond direction. The diethyl ether solvent molecule is modeled
as disordered over a nearby crystallographic inversion center
(0.50:0.50).
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-C25 = N4-C29 = N4-C33 = N4-C37 = N4A-C25A = N4A-C29A = N4A-C33A = N4A-C37A
 = C25-C26 = C26-C27 = C27-C28 = C29-C30 = C30-C31 = C31-C32 = C33-C34 = C34-
 C35 = C35-C36 = C37-C38 = C38-C39 = C39-C40 = C25A-C26A = C26A-C27A = C27A-
 C28A = C29A-C30A = C30A-C31A = C31A-C32A = C33A-C34A = C34A-C35A = C35A-C36A =
 C37A-C38A = C38A-C39A = C39A-C40A
 1.52 with sigma of 0.02
 O13-C3 \\sim O13-C3A \\sim O25-C7 \\sim O25-C7A
 with sigma of 0.02
 C25-C29 \\sim C25-C33 \\sim C25-C37 \\sim C29-C33 \\sim C29-C37 \\sim C33-C37
\\sim C25A-C29A \\sim C25A-
 C33A \\sim C25A-C37A \\sim C29A-C33A \\sim C29A-C37A \\sim C33A-C37A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 1.2A
All non-hydrogen atoms have similar U: within 0.4A with sigma of 0.002 and
sigma for terminal atoms of 0.004 within 0.4A
Uanis(C34) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N4, C25, C26, C27, C28, C29, C30, C31, C32, N4A, C37A, C38A, C39A, C40A, C33,
 C34, C35, C36, C37, C38, C39, C40, C25A, C26A, C27A, C28A, C29A, C30A, C31A,
 C32A, C33A, C34A, C35A, C36A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C43, C44, O37, C45, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C13, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C13, C14, C15, C16}
{N4, C29, C30, C31, C32} sigma for 1-2: 0.02, 1-3: 0.04
{N4, C33, C34, C35, C36} sigma for 1-2: 0.02, 1-3: 0.04
{N4A, C37A, C38A, C39A, C40A} sigma for 1-2: 0.02, 1-3: 0.04
{N4, C37, C38, C39, C40} sigma for 1-2: 0.02, 1-3: 0.04
{N4A, C29A, C30A, C31A, C32A} sigma for 1-2: 0.02, 1-3: 0.04
{N4A, C33A, C34A, C35A, C36A} sigma for 1-2: 0.02, 1-3: 0.04
{N4A, C25A, C26A, C27A, C28A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N4, C25, C26, C27, C28}
{C22, C23A, C24A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C22, C23, C24}
{C46, C45, O37, C44, C43} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C43, C44, O37, C45, C46}
6. Others
 Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=Sof(C15A)=Sof(H15C)=
 Sof(H15D)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(1)
 Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1)
 Sof(H22C)=Sof(H22D)=Sof(C23A)=Sof(H23C)=Sof(H23D)=Sof(C24A)=Sof(H24D)=
 Sof(H24E)=Sof(H24F)=1-FVAR(2)
 Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 Sof(H24C)=FVAR(2)
 Sof(N4A)=Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=
 Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=
 Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=
 Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=
 Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(H31C)=
 Sof(H31D)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33A)=Sof(H33C)=
 Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35C)=Sof(H35D)=
 Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=1-FVAR(3)
 Sof(N4)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=
 Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=
 Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=
 Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(3)
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(4)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(4)
 Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=1-FVAR(5)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(5)
 Fixed Sof: C43(0.5) H43A(0.5) H43B(0.5) H43C(0.5) C44(0.5) H44A(0.5)
 H44B(0.5) O37(0.5) C45(0.5) H45A(0.5) H45B(0.5) C46(0.5) H46A(0.5) H46B(0.5)
 H46C(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C13(H13C,H13D),
 C14(H14A,H14B), C15(H15A,H15B), C14A(H14C,H14D), C15A(H15C,H15D), C17(H17A,
 H17B), C18(H18A,H18B), C19(H19A,H19B), C21(H21A,H21B), C22(H22A,H22B),
 C22(H22C,H22D), C23(H23A,H23B), C23A(H23C,H23D), C25(H25A,H25B), C26(H26A,
 H26B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
 C37A(H37C,H37D), C38A(H38C,H38D), C39A(H39C,H39D), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
 C25A(H25C,H25D), C26A(H26C,H26D), C27A(H27C,H27D), C29A(H29C,H29D), C30A(H30C,
 H30D), C31A(H31C,H31D), C33A(H33C,H33D), C34A(H34C,H34D), C35A(H35C,H35D),
 C44(H44A,H44B), C45(H45A,H45B)
7.b Me refined with riding coordinates:
 C28(H28A,H28B,H28C), C32(H32A,H32B,H32C), C40A(H40D,H40E,H40F), C36(H36A,H36B,
 H36C), C40(H40A,H40B,H40C), C28A(H28D,H28E,H28F), C32A(H32D,H32E,H32F),
 C36A(H36D,H36E,H36F), C43(H43A,H43B,H43C)
7.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,
 H12C), C16(H16A,H16B,H16C), C16A(H16D,H16E,H16F), C20(H20A,H20B,H20C),
 C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F), C42(H42A,H42B,H42C), C46(H46A,H46B,
 H46C), C3A(H3AA,H3AB,H3AC), C7A(H7AA,H7AB,H7AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Ce1 Ce 0.75147(2) 0.38859(2) 0.77797(2) 0.02740(8) Uani 1 1 d . . . . .
Mo1 Mo 0.50814(2) 0.38076(4) 0.83501(2) 0.03809(12) Uani 1 1 d . . . . .
Mo2 Mo 0.58658(2) 0.37458(4) 0.71671(2) 0.03330(11) Uani 1 1 d . . . . .
Mo3 Mo 0.61342(2) 0.53643(3) 0.80269(2) 0.03250(11) Uani 1 1 d . . . . .
Mo4 Mo 0.64869(2) 0.39474(3) 0.90061(2) 0.03203(11) Uani 1 1 d . . . . .
Mo5 Mo 0.62163(2) 0.23226(3) 0.81387(2) 0.03330(11) Uani 1 1 d . . . . .
Mo6 Mo 0.99281(2) 0.40669(5) 0.72098(3) 0.04819(15) Uani 1 1 d . . . . .
Mo7 Mo 0.90998(2) 0.29500(4) 0.81424(2) 0.03682(12) Uani 1 1 d . . . . .
Mo8 Mo 0.86585(2) 0.28511(4) 0.68424(2) 0.03538(11) Uani 1 1 d . . . . .
Mo9 Mo 0.85695(3) 0.50068(4) 0.67921(3) 0.04357(13) Uani 1 1 d . . . . .
Mo10 Mo 0.90131(2) 0.51046(4) 0.80966(3) 0.04386(13) Uani 1 1 d . . . . .
O1 O 0.3769(2) 0.3864(4) 0.8634(3) 0.0607(15) Uani 1 1 d . U . . .
O2 O 0.5567(2) 0.3670(4) 0.6506(2) 0.0486(12) Uani 1 1 d . . . . .
O3 O 0.6038(2) 0.6475(3) 0.8019(2) 0.0440(11) Uani 1 1 d . . . . .
O4 O 0.6637(2) 0.4022(3) 0.97021(19) 0.0457(11) Uani 1 1 d . . . . .
O5 O 0.6180(2) 0.1208(3) 0.8190(2) 0.0498(12) Uani 1 1 d . . . . .
O6 O 1.1213(2) 0.4110(5) 0.6844(3) 0.0697(18) Uani 1 1 d . . . . .
O7 O 0.9365(2) 0.2206(4) 0.8615(2) 0.0565(14) Uani 1 1 d . . . . .
O8 O 0.8601(2) 0.2035(4) 0.6360(2) 0.0504(12) Uani 1 1 d . . . . .
O9 O 0.8452(3) 0.5770(4) 0.6284(3) 0.0663(17) Uani 1 1 d . . . . .
O10 O 0.9207(3) 0.5941(4) 0.8538(3) 0.0658(16) Uani 1 1 d . . . . .
O11 O 0.49494(18) 0.3729(3) 0.75245(19) 0.0405(10) Uani 1 1 d . . . . .
O12 O 0.51877(19) 0.5130(3) 0.82717(19) 0.0407(10) Uani 1 1 d . . . . .
O13 O 0.5487(2) 0.3909(3) 0.91148(19) 0.0400(10) Uani 1 1 d D . . . .
O14 O 0.52525(19) 0.2493(3) 0.8353(2) 0.0403(10) Uani 1 1 d . . . . .
O15 O 0.57888(18) 0.4995(3) 0.73225(18) 0.0364(10) Uani 1 1 d . . . . .
O16 O 0.6295(2) 0.5144(3) 0.88110(18) 0.0354(9) Uani 1 1 d . . . . .
O17 O 0.63403(19) 0.2701(3) 0.88954(18) 0.0360(9) Uani 1 1 d . . . . .
O18 O 0.58550(19) 0.2533(3) 0.74104(19) 0.0392(10) Uani 1 1 d . . . . .
O19 O 0.66730(18) 0.3791(3) 0.71199(17) 0.0328(9) Uani 1 1 d . . . . .
O20 O 0.69083(18) 0.5173(3) 0.78685(18) 0.0326(9) Uani 1 1 d . . . . .
O21 O 0.72082(18) 0.3946(3) 0.86985(17) 0.0314(9) Uani 1 1 d . . . . .
O22 O 0.69756(18) 0.2573(3) 0.79526(18) 0.0328(9) Uani 1 1 d . . . . .
O23 O 1.0011(2) 0.3135(4) 0.7808(2) 0.0530(13) Uani 1 1 d . . . . .
O24 O 0.96291(19) 0.3078(4) 0.6701(2) 0.0452(11) Uani 1 1 d . . . . .
O25 O 0.9558(2) 0.4939(4) 0.6659(2) 0.0547(14) Uani 1 1 d D . . . .
O26 O 0.9951(2) 0.5005(4) 0.7792(2) 0.0560(14) Uani 1 1 d . . . . .
O27 O 0.89996(19) 0.2248(3) 0.7474(2) 0.0390(10) Uani 1 1 d . . . . .
O28 O 0.8580(2) 0.3914(3) 0.6395(2) 0.0441(11) Uani 1 1 d . . . . .
O29 O 0.8876(2) 0.5710(3) 0.7410(2) 0.0524(13) Uani 1 1 d . . . . .
O30 O 0.9296(2) 0.4061(4) 0.8486(2) 0.0463(11) Uani 1 1 d . . . . .
O31 O 0.82947(18) 0.3050(3) 0.82225(18) 0.0339(9) Uani 1 1 d . . . . .
O32 O 0.79168(18) 0.2974(3) 0.71115(18) 0.0349(9) Uani 1 1 d . . . . .
O33 O 0.7846(2) 0.4800(3) 0.70728(19) 0.0394(10) Uani 1 1 d . . . . .
O34 O 0.82256(19) 0.4889(3) 0.81880(19) 0.0368(9) Uani 1 1 d . . . . .
O35 O 0.60082(17) 0.3842(3) 0.81242(17) 0.0302(8) Uani 1 1 d . . . . .
O36 O 0.90002(18) 0.3997(3) 0.74259(19) 0.0341(9) Uani 1 1 d . . . . .
N1 N 0.4299(3) 0.3826(4) 0.8524(3) 0.0473(14) Uani 1 1 d . U . . .
N2 N 1.0693(3) 0.4098(5) 0.7005(3) 0.0573(17) Uani 1 1 d . . . . .
N3 N 0.3118(2) 0.6367(3) 0.4638(2) 0.0344(11) Uani 1 1 d . . . . .
C1 C 0.4391(3) 0.3823(7) 0.7190(3) 0.064(3) Uani 1 1 d . . . . .
H1A H 0.404037 0.382830 0.742914 0.096 Uiso 1 1 calc R U . . .
H1B H 0.434920 0.332270 0.692961 0.096 Uiso 1 1 calc R U . . .
H1C H 0.440093 0.438184 0.698098 0.096 Uiso 1 1 calc R U . . .
C2 C 0.4705(4) 0.5752(6) 0.8158(5) 0.080(3) Uani 1 1 d . . . . .
H2A H 0.465666 0.585271 0.775638 0.120 Uiso 1 1 calc R U . . .
H2B H 0.480496 0.631535 0.834588 0.120 Uiso 1 1 calc R U . . .
H2C H 0.432037 0.551584 0.829301 0.120 Uiso 1 1 calc R U . . .
C3 C 0.5245(5) 0.4417(9) 0.9548(4) 0.062(4) Uani 0.740(19) 1 d D . P A 1
H3A H 0.532947 0.504856 0.948690 0.093 Uiso 0.740(19) 1 calc R U P A 1
H3B H 0.543904 0.422983 0.990461 0.093 Uiso 0.740(19) 1 calc R U P A 1
H3C H 0.480029 0.432275 0.955150 0.093 Uiso 0.740(19) 1 calc R U P A 1
C4 C 0.4798(3) 0.1855(6) 0.8165(4) 0.055(2) Uani 1 1 d . . . . .
H4A H 0.440784 0.198699 0.833326 0.082 Uiso 1 1 calc R U . . .
H4B H 0.493478 0.125632 0.827339 0.082 Uiso 1 1 calc R U . . .
H4C H 0.474061 0.188753 0.775948 0.082 Uiso 1 1 calc R U . . .
C5 C 1.0405(4) 0.2348(7) 0.7749(4) 0.074(3) Uani 1 1 d . . . . .
H5A H 1.017716 0.189070 0.753388 0.110 Uiso 1 1 calc R U . . .
H5B H 1.052688 0.211343 0.811706 0.110 Uiso 1 1 calc R U . . .
H5C H 1.077250 0.251603 0.755492 0.110 Uiso 1 1 calc R U . . .
C6 C 0.9899(4) 0.2757(6) 0.6203(4) 0.067(2) Uani 1 1 d . . . . .
H6A H 0.982321 0.318932 0.590274 0.100 Uiso 1 1 calc R U . . .
H6B H 0.971268 0.218544 0.609513 0.100 Uiso 1 1 calc R U . . .
H6C H 1.034238 0.268059 0.627352 0.100 Uiso 1 1 calc R U . . .
C7 C 0.9781(6) 0.5290(8) 0.6159(5) 0.050(4) Uani 0.72(3) 1 d D U P B 1
H7A H 1.022705 0.537234 0.620374 0.076 Uiso 0.72(3) 1 calc R U P B 1
H7B H 0.958338 0.586336 0.607680 0.076 Uiso 0.72(3) 1 calc R U P B 1
H7C H 0.968616 0.487451 0.585350 0.076 Uiso 0.72(3) 1 calc R U P B 1
C8 C 1.0476(4) 0.5334(6) 0.8107(5) 0.068(3) Uani 1 1 d . . . . .
H8A H 1.052608 0.500285 0.845666 0.103 Uiso 1 1 calc R U . . .
H8B H 1.041848 0.596664 0.818692 0.103 Uiso 1 1 calc R U . . .
H8C H 1.084339 0.525687 0.789337 0.103 Uiso 1 1 calc R U . . .
C9 C 0.3323(3) 0.7279(4) 0.4441(3) 0.0353(13) Uani 1 1 d . . . . .
H9A H 0.334065 0.768767 0.476319 0.042 Uiso 1 1 calc R U . . .
H9B H 0.374619 0.722316 0.431214 0.042 Uiso 1 1 calc R U . . .
C10 C 0.2927(3) 0.7699(4) 0.3982(3) 0.0360(13) Uani 1 1 d . . . . .
H10A H 0.251623 0.783921 0.411771 0.043 Uiso 1 1 calc R U . . .
H10B H 0.287236 0.728112 0.366594 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3236(3) 0.8551(5) 0.3793(3) 0.0459(16) Uani 1 1 d . . . . .
H11A H 0.365608 0.840687 0.368086 0.055 Uiso 1 1 calc R U . . .
H11B H 0.327494 0.897048 0.410941 0.055 Uiso 1 1 calc R U . . .
C12 C 0.2882(4) 0.9002(5) 0.3308(3) 0.0494(17) Uani 1 1 d . . . . .
H12A H 0.246022 0.912268 0.341118 0.074 Uiso 1 1 calc R U . . .
H12B H 0.287313 0.860932 0.298329 0.074 Uiso 1 1 calc R U . . .
H12C H 0.308422 0.956239 0.321932 0.074 Uiso 1 1 calc R U . . .
C13 C 0.3534(3) 0.6112(5) 0.5142(3) 0.0439(16) Uani 1 1 d D . . . .
H13A H 0.351820 0.658879 0.542445 0.053 Uiso 0.676(17) 1 calc R U P C 1
H13B H 0.337585 0.555973 0.530717 0.053 Uiso 0.676(17) 1 calc R U P C 1
H13C H 0.344286 0.652855 0.544540 0.053 Uiso 0.324(17) 1 calc R U P C 2
H13D H 0.340624 0.551291 0.526187 0.053 Uiso 0.324(17) 1 calc R U P C 2
C14 C 0.4194(5) 0.597(2) 0.4998(6) 0.053(5) Uani 0.676(17) 1 d D U P C 1
H14A H 0.433617 0.648769 0.478643 0.064 Uiso 0.676(17) 1 calc R U P C 1
H14B H 0.422010 0.543616 0.475903 0.064 Uiso 0.676(17) 1 calc R U P C 1
C15 C 0.4620(6) 0.5843(10) 0.5526(6) 0.043(4) Uani 0.676(17) 1 d D U P C 1
H15A H 0.505358 0.584173 0.541983 0.052 Uiso 0.676(17) 1 calc R U P C 1
H15B H 0.456554 0.635097 0.577993 0.052 Uiso 0.676(17) 1 calc R U P C 1
C16 C 0.4490(6) 0.4993(9) 0.5825(5) 0.060(4) Uani 0.676(17) 1 d D U P C 1
H16A H 0.454456 0.448795 0.557485 0.090 Uiso 0.676(17) 1 calc R U P C 1
H16B H 0.406616 0.500113 0.594302 0.090 Uiso 0.676(17) 1 calc R U P C 1
H16C H 0.477410 0.493575 0.615084 0.090 Uiso 0.676(17) 1 calc R U P C 1
C14A C 0.4218(8) 0.609(5) 0.5101(17) 0.053(5) Uani 0.324(17) 1 d D U P C 2
H14C H 0.438371 0.670616 0.508663 0.064 Uiso 0.324(17) 1 calc R U P C 2
H14D H 0.433008 0.577196 0.476227 0.064 Uiso 0.324(17) 1 calc R U P C 2
C15A C 0.4482(10) 0.560(2) 0.5634(13) 0.045(7) Uani 0.324(17) 1 d D U P C 2
H15C H 0.429875 0.583870 0.597092 0.053 Uiso 0.324(17) 1 calc R U P C 2
H15D H 0.439752 0.495408 0.560890 0.053 Uiso 0.324(17) 1 calc R U P C 2
C16A C 0.5162(9) 0.5779(17) 0.5647(10) 0.050(6) Uani 0.324(17) 1 d D . P C 2
H16D H 0.523437 0.642178 0.566317 0.075 Uiso 0.324(17) 1 calc R U P C 2
H16E H 0.533358 0.553604 0.531029 0.075 Uiso 0.324(17) 1 calc R U P C 2
H16F H 0.536037 0.549434 0.597448 0.075 Uiso 0.324(17) 1 calc R U P C 2
C17 C 0.3182(3) 0.5706(4) 0.4168(3) 0.0350(13) Uani 1 1 d . . . . .
H17A H 0.360198 0.576095 0.403390 0.042 Uiso 1 1 calc R U . . .
H17B H 0.289125 0.588088 0.385836 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3069(3) 0.4732(4) 0.4301(3) 0.0410(15) Uani 1 1 d . . . . .
H18A H 0.263258 0.464303 0.438255 0.049 Uiso 1 1 calc R U . . .
H18B H 0.332652 0.455434 0.463229 0.049 Uiso 1 1 calc R U . . .
C19 C 0.3229(3) 0.4159(4) 0.3804(3) 0.0436(16) Uani 1 1 d . . . . .
H19A H 0.297814 0.435611 0.347232 0.052 Uiso 1 1 calc R U . . .
H19B H 0.366659 0.425238 0.372706 0.052 Uiso 1 1 calc R U . . .
C20 C 0.3122(5) 0.3193(5) 0.3892(4) 0.065(2) Uani 1 1 d . . . . .
H20A H 0.268564 0.309028 0.394995 0.098 Uiso 1 1 calc R U . . .
H20B H 0.336858 0.299166 0.421983 0.098 Uiso 1 1 calc R U . . .
H20C H 0.324197 0.285942 0.356530 0.098 Uiso 1 1 calc R U . . .
C21 C 0.2454(3) 0.6374(4) 0.4797(3) 0.0392(14) Uani 1 1 d . . . . .
H21A H 0.235438 0.577989 0.494505 0.047 Uiso 1 1 calc R U . . .
H21B H 0.218922 0.647000 0.445694 0.047 Uiso 1 1 calc R U . . .
C22 C 0.2292(4) 0.7070(5) 0.5224(3) 0.0459(16) Uani 1 1 d D . . . .
H22A H 0.260659 0.706579 0.553481 0.055 Uiso 0.659(18) 1 calc R U P D 1
H22B H 0.229379 0.766697 0.505038 0.055 Uiso 0.659(18) 1 calc R U P D 1
H22C H 0.250233 0.763771 0.514829 0.055 Uiso 0.341(18) 1 calc R U P D 2
H22D H 0.242687 0.686807 0.560161 0.055 Uiso 0.341(18) 1 calc R U P D 2
C23 C 0.1664(5) 0.6897(10) 0.5450(5) 0.055(4) Uani 0.659(18) 1 d D U P D 1
H23A H 0.158412 0.733765 0.574260 0.066 Uiso 0.659(18) 1 calc R U P D 1
H23B H 0.165836 0.629682 0.561887 0.066 Uiso 0.659(18) 1 calc R U P D 1
C24 C 0.1157(6) 0.6959(12) 0.4986(5) 0.064(4) Uani 0.659(18) 1 d D U P D 1
H24A H 0.121636 0.749931 0.476770 0.095 Uiso 0.659(18) 1 calc R U P D 1
H24B H 0.075486 0.698181 0.515076 0.095 Uiso 0.659(18) 1 calc R U P D 1
H24C H 0.117622 0.643674 0.474481 0.095 Uiso 0.659(18) 1 calc R U P D 1
C23A C 0.1576(8) 0.7211(15) 0.5188(11) 0.056(6) Uani 0.341(18) 1 d D U P D 2
H23C H 0.147431 0.763172 0.548555 0.067 Uiso 0.341(18) 1 calc R U P D 2
H23D H 0.146694 0.750603 0.482920 0.067 Uiso 0.341(18) 1 calc R U P D 2
C24A C 0.1164(10) 0.6402(18) 0.5233(13) 0.064(8) Uani 0.341(18) 1 d D U P D 2
H24D H 0.116458 0.605930 0.488724 0.096 Uiso 0.341(18) 1 calc R U P D 2
H24E H 0.074434 0.659520 0.529864 0.096 Uiso 0.341(18) 1 calc R U P D 2
H24F H 0.131781 0.602798 0.554324 0.096 Uiso 0.341(18) 1 calc R U P D 2
N4 N 0.7725(5) 0.7035(8) 0.9293(5) 0.045(3) Uani 0.475(7) 1 d D U P E 1
C25 C 0.7734(10) 0.6196(10) 0.9639(8) 0.079(4) Uani 0.475(7) 1 d D U P E 1
H25A H 0.778120 0.638121 1.003336 0.095 Uiso 0.475(7) 1 calc R U P E 1
H25B H 0.732285 0.591961 0.958752 0.095 Uiso 0.475(7) 1 calc R U P E 1
C26 C 0.8190(10) 0.5491(13) 0.9557(9) 0.089(5) Uani 0.475(7) 1 d D U P E 1
H26A H 0.860488 0.575954 0.959893 0.106 Uiso 0.475(7) 1 calc R U P E 1
H26B H 0.813442 0.527496 0.917011 0.106 Uiso 0.475(7) 1 calc R U P E 1
C27 C 0.8174(14) 0.4698(13) 0.9939(11) 0.089(6) Uani 0.475(7) 1 d D U P E 1
H27A H 0.850189 0.427722 0.984277 0.107 Uiso 0.475(7) 1 calc R U P E 1
H27B H 0.777466 0.439006 0.987564 0.107 Uiso 0.475(7) 1 calc R U P E 1
C28 C 0.826(2) 0.494(2) 1.0549(10) 0.132(10) Uani 0.475(7) 1 d D U P E 1
H28A H 0.824402 0.439639 1.077415 0.197 Uiso 0.475(7) 1 calc R U P E 1
H28B H 0.865801 0.523013 1.061713 0.197 Uiso 0.475(7) 1 calc R U P E 1
H28C H 0.793018 0.534306 1.065003 0.197 Uiso 0.475(7) 1 calc R U P E 1
C29 C 0.8332(6) 0.7494(11) 0.9425(8) 0.066(5) Uani 0.475(7) 1 d D U P E 1
H29A H 0.847622 0.734334 0.980936 0.079 Uiso 0.475(7) 1 calc R U P E 1
H29B H 0.863999 0.726507 0.917171 0.079 Uiso 0.475(7) 1 calc R U P E 1
C30 C 0.8296(13) 0.8471(12) 0.9369(12) 0.113(8) Uani 0.475(7) 1 d D U P E 1
H30A H 0.785851 0.863574 0.929999 0.135 Uiso 0.475(7) 1 calc R U P E 1
H30B H 0.851563 0.864587 0.903659 0.135 Uiso 0.475(7) 1 calc R U P E 1
C31 C 0.8550(11) 0.9010(18) 0.9853(13) 0.115(8) Uani 0.475(7) 1 d D U P E 1
H31A H 0.840124 0.875925 1.020102 0.138 Uiso 0.475(7) 1 calc R U P E 1
H31B H 0.839644 0.962830 0.981691 0.138 Uiso 0.475(7) 1 calc R U P E 1
C32 C 0.9246(11) 0.902(2) 0.9885(16) 0.114(9) Uani 0.475(7) 1 d D U P E 1
H32A H 0.939262 0.937692 1.020507 0.171 Uiso 0.475(7) 1 calc R U P E 1
H32B H 0.939958 0.840960 0.992808 0.171 Uiso 0.475(7) 1 calc R U P E 1
H32C H 0.939479 0.927837 0.954410 0.171 Uiso 0.475(7) 1 calc R U P E 1
N4A N 0.7527(6) 0.7138(7) 0.9164(4) 0.062(3) Uani 0.525(7) 1 d D U P E 2
C37A C 0.7484(10) 0.7483(11) 0.8580(5) 0.079(4) Uani 0.525(7) 1 d D U P E 2
H37C H 0.704744 0.742080 0.845205 0.095 Uiso 0.525(7) 1 calc R U P E 2
H37D H 0.756538 0.813002 0.860809 0.095 Uiso 0.525(7) 1 calc R U P E 2
C38A C 0.7837(10) 0.7168(13) 0.8130(6) 0.085(5) Uani 0.525(7) 1 d D U P E 2
H38C H 0.785056 0.651061 0.815062 0.103 Uiso 0.525(7) 1 calc R U P E 2
H38D H 0.826362 0.738478 0.819408 0.103 Uiso 0.525(7) 1 calc R U P E 2
C39A C 0.763(2) 0.7419(19) 0.7547(6) 0.071(3) Uani 0.525(7) 1 d D U P E 2
H39C H 0.726487 0.704633 0.743635 0.085 Uiso 0.525(7) 1 calc R U P E 2
H39D H 0.795670 0.726503 0.729705 0.085 Uiso 0.525(7) 1 calc R U P E 2
C40A C 0.745(3) 0.838(2) 0.7446(11) 0.085(8) Uani 0.525(7) 1 d D U P E 2
H40D H 0.732308 0.846024 0.705365 0.127 Uiso 0.525(7) 1 calc R U P E 2
H40E H 0.711355 0.853950 0.767867 0.127 Uiso 0.525(7) 1 calc R U P E 2
H40F H 0.780792 0.875900 0.753886 0.127 Uiso 0.525(7) 1 calc R U P E 2
C33 C 0.7216(6) 0.7577(11) 0.9523(8) 0.069(5) Uani 0.475(7) 1 d D . P E 1
H33A H 0.729954 0.764885 0.992773 0.083 Uiso 0.475(7) 1 calc R U P E 1
H33B H 0.721964 0.817668 0.935311 0.083 Uiso 0.475(7) 1 calc R U P E 1
C34 C 0.6591(6) 0.7182(13) 0.9424(10) 0.076(5) Uani 0.475(7) 1 d D U P E 1
H34A H 0.650625 0.676309 0.972747 0.092 Uiso 0.475(7) 1 calc R U P E 1
H34B H 0.657314 0.684548 0.906996 0.092 Uiso 0.475(7) 1 calc R U P E 1
C35 C 0.6116(7) 0.7903(13) 0.9398(10) 0.080(5) Uani 0.475(7) 1 d D . P E 1
H35A H 0.612629 0.821178 0.903578 0.095 Uiso 0.475(7) 1 calc R U P E 1
H35B H 0.621488 0.834372 0.969416 0.095 Uiso 0.475(7) 1 calc R U P E 1
C36 C 0.5479(9) 0.754(2) 0.947(2) 0.144(12) Uani 0.475(7) 1 d D U P E 1
H36A H 0.518046 0.802527 0.944912 0.216 Uiso 0.475(7) 1 calc R U P E 1
H36B H 0.537705 0.710816 0.917122 0.216 Uiso 0.475(7) 1 calc R U P E 1
H36C H 0.546558 0.724002 0.982917 0.216 Uiso 0.475(7) 1 calc R U P E 1
C37 C 0.7680(9) 0.6850(10) 0.8685(5) 0.065(4) Uani 0.475(7) 1 d D U P E 1
H37A H 0.806946 0.656489 0.858725 0.078 Uiso 0.475(7) 1 calc R U P E 1
H37B H 0.734997 0.640345 0.861739 0.078 Uiso 0.475(7) 1 calc R U P E 1
C38 C 0.7558(11) 0.7591(11) 0.8288(6) 0.065(4) Uani 0.475(7) 1 d D U P E 1
H38A H 0.783530 0.808925 0.839934 0.078 Uiso 0.475(7) 1 calc R U P E 1
H38B H 0.713197 0.779914 0.833132 0.078 Uiso 0.475(7) 1 calc R U P E 1
C39 C 0.763(3) 0.741(2) 0.7682(7) 0.071(3) Uani 0.475(7) 1 d D U P E 1
H39A H 0.733948 0.693491 0.756476 0.085 Uiso 0.475(7) 1 calc R U P E 1
H39B H 0.805171 0.717490 0.763985 0.085 Uiso 0.475(7) 1 calc R U P E 1
C40 C 0.754(3) 0.818(2) 0.7287(11) 0.087(10) Uani 0.475(7) 1 d D U P E 1
H40A H 0.759749 0.798194 0.690697 0.130 Uiso 0.475(7) 1 calc R U P E 1
H40B H 0.711829 0.841265 0.731142 0.130 Uiso 0.475(7) 1 calc R U P E 1
H40C H 0.783326 0.865356 0.738680 0.130 Uiso 0.475(7) 1 calc R U P E 1
C25A C 0.7786(9) 0.6220(8) 0.9201(5) 0.064(4) Uani 0.525(7) 1 d D U P E 2
H25C H 0.821687 0.624920 0.908842 0.077 Uiso 0.525(7) 1 calc R U P E 2
H25D H 0.755617 0.584834 0.892263 0.077 Uiso 0.525(7) 1 calc R U P E 2
C26A C 0.7786(8) 0.5746(10) 0.9746(7) 0.066(4) Uani 0.525(7) 1 d D U P E 2
H26C H 0.735770 0.560173 0.983163 0.079 Uiso 0.525(7) 1 calc R U P E 2
H26D H 0.795815 0.614304 1.004220 0.079 Uiso 0.525(7) 1 calc R U P E 2
C27A C 0.8161(10) 0.4893(11) 0.9741(7) 0.061(4) Uani 0.525(7) 1 d D U P E 2
H27C H 0.795347 0.445499 0.948883 0.073 Uiso 0.525(7) 1 calc R U P E 2
H27D H 0.857189 0.501946 0.960046 0.073 Uiso 0.525(7) 1 calc R U P E 2
C28A C 0.8233(11) 0.4507(11) 1.0322(7) 0.068(5) Uani 0.525(7) 1 d D U P E 2
H28D H 0.847579 0.395870 1.031396 0.102 Uiso 0.525(7) 1 calc R U P E 2
H28E H 0.844420 0.493907 1.056991 0.102 Uiso 0.525(7) 1 calc R U P E 2
H28F H 0.782692 0.437563 1.045849 0.102 Uiso 0.525(7) 1 calc R U P E 2
C29A C 0.7798(6) 0.7852(8) 0.9527(6) 0.058(4) Uani 0.525(7) 1 d D . P E 2
H29C H 0.756965 0.840950 0.944322 0.070 Uiso 0.525(7) 1 calc R U P E 2
H29D H 0.772669 0.769398 0.991746 0.070 Uiso 0.525(7) 1 calc R U P E 2
C30A C 0.8462(8) 0.8039(16) 0.9486(10) 0.091(5) Uani 0.525(7) 1 d D U P E 2
H30C H 0.849976 0.839065 0.914267 0.109 Uiso 0.525(7) 1 calc R U P E 2
H30D H 0.866012 0.745787 0.942024 0.109 Uiso 0.525(7) 1 calc R U P E 2
C31A C 0.8859(14) 0.850(2) 0.9927(11) 0.146(8) Uani 0.525(7) 1 d D U P E 2
H31C H 0.920272 0.809692 1.004480 0.175 Uiso 0.525(7) 1 calc R U P E 2
H31D H 0.861302 0.860750 1.025417 0.175 Uiso 0.525(7) 1 calc R U P E 2
C32A C 0.9121(15) 0.9375(18) 0.9733(14) 0.124(9) Uani 0.525(7) 1 d D U P E 2
H32D H 0.937478 0.964248 1.003550 0.187 Uiso 0.525(7) 1 calc R U P E 2
H32E H 0.937325 0.926833 0.941386 0.187 Uiso 0.525(7) 1 calc R U P E 2
H32F H 0.878326 0.977917 0.962333 0.187 Uiso 0.525(7) 1 calc R U P E 2
C33A C 0.6849(7) 0.7025(15) 0.9239(8) 0.097(5) Uani 0.525(7) 1 d D U P E 2
H33C H 0.663320 0.750639 0.902793 0.117 Uiso 0.525(7) 1 calc R U P E 2
H33D H 0.672225 0.645691 0.905980 0.117 Uiso 0.525(7) 1 calc R U P E 2
C34A C 0.6615(11) 0.702(2) 0.9800(9) 0.135(7) Uani 0.525(7) 1 d D U P E 2
H34C H 0.686563 0.744228 1.003273 0.162 Uiso 0.525(7) 1 calc R U P E 2
H34D H 0.667924 0.642095 0.996034 0.162 Uiso 0.525(7) 1 calc R U P E 2
C35A C 0.5948(13) 0.727(5) 0.9844(15) 0.28(3) Uani 0.525(7) 1 d D . P E 2
H35C H 0.577993 0.688285 1.013406 0.331 Uiso 0.525(7) 1 calc R U P E 2
H35D H 0.593271 0.788566 0.998060 0.331 Uiso 0.525(7) 1 calc R U P E 2
C36A C 0.5518(14) 0.720(2) 0.9338(17) 0.160(13) Uani 0.525(7) 1 d D U P E 2
H36D H 0.510392 0.738252 0.943518 0.239 Uiso 0.525(7) 1 calc R U P E 2
H36E H 0.566097 0.759707 0.904793 0.239 Uiso 0.525(7) 1 calc R U P E 2
H36F H 0.550731 0.658850 0.920226 0.239 Uiso 0.525(7) 1 calc R U P E 2
N5 N 0.7365(6) 0.9874(6) 0.8960(4) 0.093(3) Uani 1 1 d . U . . .
C41 C 0.7573(5) 1.0269(5) 0.8608(4) 0.065(2) Uani 1 1 d . U . . .
C42 C 0.7819(5) 1.0764(6) 0.8167(4) 0.068(3) Uani 1 1 d . . . . .
H42A H 0.770065 1.047971 0.781161 0.102 Uiso 1 1 calc R U . . .
H42B H 0.826791 1.077994 0.821629 0.102 Uiso 1 1 calc R U . . .
H42C H 0.765677 1.137178 0.816987 0.102 Uiso 1 1 calc R U . . .
C43 C 0.9894(12) 0.5971(19) 0.9879(11) 0.115(8) Uani 0.5 1 d D U P F -1
H43A H 1.033653 0.596843 0.982391 0.173 Uiso 0.5 1 calc R U P F -1
H43B H 0.975161 0.536039 0.993291 0.173 Uiso 0.5 1 calc R U P F -1
H43C H 0.967589 0.622829 0.955104 0.173 Uiso 0.5 1 calc R U P F -1
C44 C 0.9775(7) 0.6485(13) 1.0350(7) 0.063(4) Uani 0.5 1 d D . P F -1
H44A H 1.001211 0.622655 1.067232 0.076 Uiso 0.5 1 calc R U P F -1
H44B H 0.993669 0.709098 1.029197 0.076 Uiso 0.5 1 calc R U P F -1
O37 O 0.9193(6) 0.6559(10) 1.0485(5) 0.077(4) Uani 0.5 1 d D . P F -1
C45 C 0.9131(9) 0.6925(14) 1.0967(7) 0.074(5) Uani 0.5 1 d D . P F -1
H45A H 0.927455 0.754904 1.095299 0.089 Uiso 0.5 1 calc R U P F -1
H45B H 0.939745 0.660815 1.124748 0.089 Uiso 0.5 1 calc R U P F -1
C46 C 0.8503(10) 0.691(2) 1.1143(9) 0.128(12) Uani 0.5 1 d D . P F -1
H46A H 0.848742 0.719630 1.150880 0.192 Uiso 0.5 1 calc R U P F -1
H46B H 0.835981 0.629791 1.116585 0.192 Uiso 0.5 1 calc R U P F -1
H46C H 0.823777 0.724183 1.087363 0.192 Uiso 0.5 1 calc R U P F -1
C3A C 0.5203(13) 0.360(2) 0.9593(10) 0.049(9) Uani 0.260(19) 1 d D . P A 2
H3AA H 0.479239 0.386306 0.960754 0.074 Uiso 0.260(19) 1 calc R U P A 2
H3AB H 0.545206 0.376994 0.992543 0.074 Uiso 0.260(19) 1 calc R U P A 2
H3AC H 0.516656 0.294958 0.957679 0.074 Uiso 0.260(19) 1 calc R U P A 2
C7A C 0.9989(11) 0.5582(18) 0.649(2) 0.055(10) Uani 0.28(3) 1 d D U P B 2
H7AA H 1.025353 0.576167 0.681174 0.082 Uiso 0.28(3) 1 calc R U P B 2
H7AB H 0.976865 0.610257 0.633803 0.082 Uiso 0.28(3) 1 calc R U P B 2
H7AC H 1.024112 0.532452 0.620591 0.082 Uiso 0.28(3) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ce1 O19 2.370(4) . ?
Ce1 O20 2.359(4) . ?
Ce1 O21 2.347(4) . ?
Ce1 O22 2.344(4) . ?
Ce1 O31 2.328(4) . ?
Ce1 O32 2.320(4) . ?
Ce1 O33 2.331(4) . ?
Ce1 O34 2.342(4) . ?
Mo1 O11 2.000(5) . ?
Mo1 O12 2.011(5) . ?
Mo1 O13 2.009(5) . ?
Mo1 O14 2.011(5) . ?
Mo1 O35 2.118(4) . ?
Mo1 N1 1.776(6) . ?
Mo2 O2 1.696(5) . ?
Mo2 O11 2.214(4) . ?
Mo2 O15 1.923(5) . ?
Mo2 O18 1.916(5) . ?
Mo2 O19 1.769(4) . ?
Mo2 O35 2.317(4) . ?
Mo3 O3 1.683(4) . ?
Mo3 O12 2.201(4) . ?
Mo3 O15 1.905(4) . ?
Mo3 O16 1.933(4) . ?
Mo3 O20 1.771(4) . ?
Mo3 O35 2.318(4) . ?
Mo4 O4 1.697(5) . ?
Mo4 O13 2.208(4) . ?
Mo4 O16 1.900(4) . ?
Mo4 O17 1.917(4) . ?
Mo4 O21 1.771(4) . ?
Mo4 O35 2.326(4) . ?
Mo5 O5 1.683(5) . ?
Mo5 O14 2.202(4) . ?
Mo5 O17 1.916(5) . ?
Mo5 O18 1.914(5) . ?
Mo5 O22 1.776(4) . ?
Mo5 O35 2.328(4) . ?
Mo6 O23 2.012(5) . ?
Mo6 O24 2.014(5) . ?
Mo6 O25 2.006(5) . ?
Mo6 O26 1.989(6) . ?
Mo6 O36 2.115(4) . ?
Mo6 N2 1.762(6) . ?
Mo7 O7 1.678(5) . ?
Mo7 O23 2.197(4) . ?
Mo7 O27 1.928(5) . ?
Mo7 O30 1.902(5) . ?
Mo7 O31 1.780(4) . ?
Mo7 O36 2.339(4) . ?
Mo8 O8 1.691(5) . ?
Mo8 O24 2.185(4) . ?
Mo8 O27 1.892(5) . ?
Mo8 O28 1.930(5) . ?
Mo8 O32 1.780(4) . ?
Mo8 O36 2.323(4) . ?
Mo9 O9 1.688(5) . ?
Mo9 O25 2.196(5) . ?
Mo9 O28 1.902(5) . ?
Mo9 O29 1.918(6) . ?
Mo9 O33 1.774(4) . ?
Mo9 O36 2.318(4) . ?
Mo10 O10 1.688(6) . ?
Mo10 O26 2.211(5) . ?
Mo10 O29 1.899(5) . ?
Mo10 O30 1.914(5) . ?
Mo10 O34 1.770(4) . ?
Mo10 O36 2.319(5) . ?
O1 N1 1.199(7) . ?
O6 N2 1.216(7) . ?
O11 C1 1.433(8) . ?
O12 C2 1.424(8) . ?
O13 C3 1.415(10) . ?
O13 C3A 1.414(15) . ?
O14 C4 1.435(8) . ?
O23 C5 1.473(10) . ?
O24 C6 1.446(9) . ?
O25 C7 1.421(10) . ?
O25 C7A 1.419(15) . ?
O26 C8 1.427(9) . ?
N3 C9 1.525(8) . ?
N3 C13 1.528(8) . ?
N3 C17 1.517(8) . ?
N3 C21 1.515(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.508(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.527(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.527(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C13 C14 1.512(13) . ?
C13 C14A 1.499(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.547(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.500(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C15A 1.57(2) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.50(2) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.521(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.530(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.488(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.521(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.519(13) . ?
C22 C23A 1.570(19) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.533(16) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.52(2) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
N4 C25 1.512(11) . ?
N4 C29 1.512(11) . ?
N4 C33 1.502(10) . ?
N4 C37 1.491(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.473(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.506(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.517(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.477(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.502(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.513(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N4A C37A 1.498(10) . ?
N4A C25A 1.492(10) . ?
N4A C29A 1.489(10) . ?
N4A C33A 1.507(11) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.441(11) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.505(12) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.507(12) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.495(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.497(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.511(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.484(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.502(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.508(12) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C26A 1.494(11) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C27A 1.521(12) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.517(11) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.482(12) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C31A 1.502(12) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.521(13) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.469(12) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.507(12) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.502(13) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
N5 C41 1.148(12) . ?
C41 C42 1.423(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.41(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 O37 1.327(16) . ?
O37 C45 1.299(17) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.45(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?

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
O20 Ce1 O19 72.08(14) . . ?
O21 Ce1 O19 112.87(14) . . ?
O21 Ce1 O20 72.27(14) . . ?
O22 Ce1 O19 72.02(15) . . ?
O22 Ce1 O20 112.75(14) . . ?
O22 Ce1 O21 72.31(15) . . ?
O31 Ce1 O19 142.87(15) . . ?
O31 Ce1 O20 143.13(15) . . ?
O31 Ce1 O21 79.86(14) . . ?
O31 Ce1 O22 79.93(14) . . ?
O31 Ce1 O33 114.04(14) . . ?
O31 Ce1 O34 72.70(15) . . ?
O32 Ce1 O19 78.75(14) . . ?
O32 Ce1 O20 141.30(15) . . ?
O32 Ce1 O21 144.42(15) . . ?
O32 Ce1 O22 80.55(15) . . ?
O32 Ce1 O31 72.98(15) . . ?
O32 Ce1 O33 72.49(16) . . ?
O32 Ce1 O34 114.04(15) . . ?
O33 Ce1 O19 78.59(15) . . ?
O33 Ce1 O20 77.18(15) . . ?
O33 Ce1 O21 141.28(15) . . ?
O33 Ce1 O22 143.32(16) . . ?
O33 Ce1 O34 72.88(16) . . ?
O34 Ce1 O19 142.50(15) . . ?
O34 Ce1 O20 78.19(14) . . ?
O34 Ce1 O21 77.99(15) . . ?
O34 Ce1 O22 142.52(15) . . ?
O11 Mo1 O12 88.7(2) . . ?
O11 Mo1 O13 162.18(17) . . ?
O11 Mo1 O14 87.8(2) . . ?
O11 Mo1 O35 80.62(16) . . ?
O12 Mo1 O14 161.68(17) . . ?
O12 Mo1 O35 80.56(16) . . ?
O13 Mo1 O12 87.94(19) . . ?
O13 Mo1 O14 89.91(19) . . ?
O13 Mo1 O35 81.57(17) . . ?
O14 Mo1 O35 81.13(16) . . ?
N1 Mo1 O11 98.3(2) . . ?
N1 Mo1 O12 97.1(2) . . ?
N1 Mo1 O13 99.5(2) . . ?
N1 Mo1 O14 101.2(2) . . ?
N1 Mo1 O35 177.4(2) . . ?
O2 Mo2 O11 93.1(2) . . ?
O2 Mo2 O15 102.5(2) . . ?
O2 Mo2 O18 102.3(2) . . ?
O2 Mo2 O19 106.2(2) . . ?
O2 Mo2 O35 165.09(18) . . ?
O11 Mo2 O35 72.04(15) . . ?
O15 Mo2 O11 81.15(18) . . ?
O15 Mo2 O35 75.75(16) . . ?
O18 Mo2 O11 81.07(18) . . ?
O18 Mo2 O15 150.09(19) . . ?
O18 Mo2 O35 75.97(17) . . ?
O19 Mo2 O11 160.76(18) . . ?
O19 Mo2 O15 94.10(19) . . ?
O19 Mo2 O18 94.83(19) . . ?
O19 Mo2 O35 88.73(17) . . ?
O3 Mo3 O12 92.6(2) . . ?
O3 Mo3 O15 103.7(2) . . ?
O3 Mo3 O16 101.3(2) . . ?
O3 Mo3 O20 106.1(2) . . ?
O3 Mo3 O35 164.89(19) . . ?
O12 Mo3 O35 72.39(15) . . ?
O15 Mo3 O12 81.88(18) . . ?
O15 Mo3 O16 149.92(19) . . ?
O15 Mo3 O35 76.04(17) . . ?
O16 Mo3 O12 80.61(18) . . ?
O16 Mo3 O35 75.44(17) . . ?
O20 Mo3 O12 161.19(18) . . ?
O20 Mo3 O15 95.65(18) . . ?
O20 Mo3 O16 93.16(19) . . ?
O20 Mo3 O35 88.89(16) . . ?
O4 Mo4 O13 91.5(2) . . ?
O4 Mo4 O16 102.2(2) . . ?
O4 Mo4 O17 103.0(2) . . ?
O4 Mo4 O21 106.5(2) . . ?
O4 Mo4 O35 164.48(19) . . ?
O13 Mo4 O35 72.95(15) . . ?
O16 Mo4 O13 81.27(18) . . ?
O16 Mo4 O17 149.04(19) . . ?
O16 Mo4 O35 75.84(16) . . ?
O17 Mo4 O13 80.34(18) . . ?
O17 Mo4 O35 75.06(16) . . ?
O21 Mo4 O13 162.02(18) . . ?
O21 Mo4 O16 94.93(18) . . ?
O21 Mo4 O17 94.94(18) . . ?
O21 Mo4 O35 89.07(16) . . ?
O5 Mo5 O14 92.8(2) . . ?
O5 Mo5 O17 103.3(2) . . ?
O5 Mo5 O18 102.3(2) . . ?
O5 Mo5 O22 106.1(2) . . ?
O5 Mo5 O35 165.5(2) . . ?
O14 Mo5 O35 72.68(15) . . ?
O17 Mo5 O14 80.39(18) . . ?
O17 Mo5 O35 75.01(16) . . ?
O18 Mo5 O14 80.96(18) . . ?
O18 Mo5 O17 148.86(19) . . ?
O18 Mo5 O35 75.73(17) . . ?
O22 Mo5 O14 161.03(18) . . ?
O22 Mo5 O17 95.10(19) . . ?
O22 Mo5 O18 94.51(19) . . ?
O22 Mo5 O35 88.35(16) . . ?
O23 Mo6 O24 86.4(2) . . ?
O23 Mo6 O36 80.89(17) . . ?
O24 Mo6 O36 80.18(17) . . ?
O25 Mo6 O23 161.47(18) . . ?
O25 Mo6 O24 88.4(2) . . ?
O25 Mo6 O36 80.71(18) . . ?
O26 Mo6 O23 89.4(2) . . ?
O26 Mo6 O24 161.63(18) . . ?
O26 Mo6 O25 90.0(2) . . ?
O26 Mo6 O36 81.50(18) . . ?
N2 Mo6 O23 99.6(3) . . ?
N2 Mo6 O24 97.5(3) . . ?
N2 Mo6 O25 98.7(3) . . ?
N2 Mo6 O26 100.8(3) . . ?
N2 Mo6 O36 177.6(3) . . ?
O7 Mo7 O23 92.7(2) . . ?
O7 Mo7 O27 102.9(3) . . ?
O7 Mo7 O30 103.1(3) . . ?
O7 Mo7 O31 106.9(2) . . ?
O7 Mo7 O36 164.98(19) . . ?
O23 Mo7 O36 72.30(17) . . ?
O27 Mo7 O23 80.2(2) . . ?
O27 Mo7 O36 75.47(17) . . ?
O30 Mo7 O23 82.0(2) . . ?
O30 Mo7 O27 149.0(2) . . ?
O30 Mo7 O36 75.00(19) . . ?
O31 Mo7 O23 160.39(19) . . ?
O31 Mo7 O27 93.79(19) . . ?
O31 Mo7 O30 94.6(2) . . ?
O31 Mo7 O36 88.14(16) . . ?
O8 Mo8 O24 92.6(2) . . ?
O8 Mo8 O27 102.6(2) . . ?
O8 Mo8 O28 102.4(2) . . ?
O8 Mo8 O32 106.8(2) . . ?
O8 Mo8 O36 164.79(19) . . ?
O24 Mo8 O36 72.25(17) . . ?
O27 Mo8 O24 81.71(18) . . ?
O27 Mo8 O28 150.0(2) . . ?
O27 Mo8 O36 76.51(18) . . ?
O28 Mo8 O24 80.98(19) . . ?
O28 Mo8 O36 75.00(19) . . ?
O32 Mo8 O24 160.6(2) . . ?
O32 Mo8 O27 94.78(19) . . ?
O32 Mo8 O28 93.52(19) . . ?
O32 Mo8 O36 88.38(17) . . ?
O9 Mo9 O25 92.2(2) . . ?
O9 Mo9 O28 103.1(3) . . ?
O9 Mo9 O29 102.9(3) . . ?
O9 Mo9 O33 106.9(2) . . ?
O9 Mo9 O36 164.7(2) . . ?
O25 Mo9 O36 72.45(17) . . ?
O28 Mo9 O25 81.4(2) . . ?
O28 Mo9 O29 148.6(2) . . ?
O28 Mo9 O36 75.61(18) . . ?
O29 Mo9 O25 80.4(2) . . ?
O29 Mo9 O36 74.64(19) . . ?
O33 Mo9 O25 160.84(19) . . ?
O33 Mo9 O28 94.2(2) . . ?
O33 Mo9 O29 94.7(2) . . ?
O33 Mo9 O36 88.39(17) . . ?
O10 Mo10 O26 93.0(2) . . ?
O10 Mo10 O29 102.5(3) . . ?
O10 Mo10 O30 103.7(3) . . ?
O10 Mo10 O34 105.8(2) . . ?
O10 Mo10 O36 165.5(2) . . ?
O26 Mo10 O36 72.52(18) . . ?
O29 Mo10 O26 81.4(2) . . ?
O29 Mo10 O30 148.5(2) . . ?
O29 Mo10 O36 74.94(19) . . ?
O30 Mo10 O26 80.0(2) . . ?
O30 Mo10 O36 75.26(19) . . ?
O34 Mo10 O26 161.2(2) . . ?
O34 Mo10 O29 94.9(2) . . ?
O34 Mo10 O30 94.5(2) . . ?
O34 Mo10 O36 88.70(17) . . ?
Mo1 O11 Mo2 107.40(18) . . ?
C1 O11 Mo1 129.1(4) . . ?
C1 O11 Mo2 122.4(4) . . ?
Mo1 O12 Mo3 107.31(18) . . ?
C2 O12 Mo1 125.4(5) . . ?
C2 O12 Mo3 122.4(5) . . ?
Mo1 O13 Mo4 106.50(19) . . ?
C3 O13 Mo1 123.7(6) . . ?
C3 O13 Mo4 118.6(6) . . ?
C3A O13 Mo1 122.2(14) . . ?
C3A O13 Mo4 125.5(13) . . ?
Mo1 O14 Mo5 106.99(19) . . ?
C4 O14 Mo1 122.0(4) . . ?
C4 O14 Mo5 120.0(4) . . ?
Mo3 O15 Mo2 115.1(2) . . ?
Mo4 O16 Mo3 115.5(2) . . ?
Mo5 O17 Mo4 115.9(2) . . ?
Mo5 O18 Mo2 115.3(2) . . ?
Mo2 O19 Ce1 134.2(2) . . ?
Mo3 O20 Ce1 134.1(2) . . ?
Mo4 O21 Ce1 134.1(2) . . ?
Mo5 O22 Ce1 134.8(2) . . ?
Mo6 O23 Mo7 107.5(2) . . ?
C5 O23 Mo6 121.4(5) . . ?
C5 O23 Mo7 118.4(5) . . ?
Mo6 O24 Mo8 107.8(2) . . ?
C6 O24 Mo6 128.2(5) . . ?
C6 O24 Mo8 120.9(5) . . ?
Mo6 O25 Mo9 107.3(2) . . ?
C7 O25 Mo6 131.3(6) . . ?
C7 O25 Mo9 119.0(6) . . ?
C7A O25 Mo6 112.6(14) . . ?
C7A O25 Mo9 132.6(12) . . ?
Mo6 O26 Mo10 106.9(2) . . ?
C8 O26 Mo6 127.7(5) . . ?
C8 O26 Mo10 122.0(5) . . ?
Mo8 O27 Mo7 115.7(2) . . ?
Mo9 O28 Mo8 115.9(2) . . ?
Mo10 O29 Mo9 116.5(2) . . ?
Mo7 O30 Mo10 116.5(2) . . ?
Mo7 O31 Ce1 134.1(2) . . ?
Mo8 O32 Ce1 134.0(2) . . ?
Mo9 O33 Ce1 134.1(2) . . ?
Mo10 O34 Ce1 133.6(2) . . ?
Mo1 O35 Mo2 99.94(16) . . ?
Mo1 O35 Mo3 99.74(15) . . ?
Mo1 O35 Mo4 98.99(16) . . ?
Mo1 O35 Mo5 99.18(16) . . ?
Mo2 O35 Mo3 88.36(14) . . ?
Mo2 O35 Mo4 161.07(18) . . ?
Mo2 O35 Mo5 88.28(14) . . ?
Mo3 O35 Mo4 88.58(14) . . ?
Mo3 O35 Mo5 161.07(18) . . ?
Mo4 O35 Mo5 88.58(14) . . ?
Mo6 O36 Mo7 99.25(16) . . ?
Mo6 O36 Mo8 99.72(17) . . ?
Mo6 O36 Mo9 99.53(16) . . ?
Mo6 O36 Mo10 99.08(17) . . ?
Mo8 O36 Mo7 87.87(14) . . ?
Mo9 O36 Mo7 161.22(19) . . ?
Mo9 O36 Mo8 88.83(15) . . ?
Mo9 O36 Mo10 88.86(14) . . ?
Mo10 O36 Mo7 88.33(16) . . ?
Mo10 O36 Mo8 161.19(19) . . ?
O1 N1 Mo1 178.0(6) . . ?
O6 N2 Mo6 177.5(7) . . ?
C9 N3 C13 107.6(5) . . ?
C17 N3 C9 108.5(5) . . ?
C17 N3 C13 110.9(5) . . ?
C21 N3 C9 111.8(5) . . ?
C21 N3 C13 109.6(5) . . ?
C21 N3 C17 108.6(5) . . ?
O11 C1 H1A 109.5 . . ?
O11 C1 H1B 109.5 . . ?
O11 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O12 C2 H2A 109.5 . . ?
O12 C2 H2B 109.5 . . ?
O12 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O13 C3 H3A 109.5 . . ?
O13 C3 H3B 109.5 . . ?
O13 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O14 C4 H4A 109.5 . . ?
O14 C4 H4B 109.5 . . ?
O14 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O23 C5 H5A 109.5 . . ?
O23 C5 H5B 109.5 . . ?
O23 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O24 C6 H6A 109.5 . . ?
O24 C6 H6B 109.5 . . ?
O24 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O25 C7 H7A 109.5 . . ?
O25 C7 H7B 109.5 . . ?
O25 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O26 C8 H8A 109.5 . . ?
O26 C8 H8B 109.5 . . ?
O26 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 108.3 . . ?
N3 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 N3 116.0(5) . . ?
C10 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
C9 C10 C11 108.9(5) . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C10 C11 C12 112.7(6) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13A 109.0 . . ?
N3 C13 H13B 109.0 . . ?
N3 C13 H13C 107.3 . . ?
N3 C13 H13D 107.3 . . ?
H13A C13 H13B 107.8 . . ?
H13C C13 H13D 106.9 . . ?
C14 C13 N3 112.7(7) . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C14A C13 N3 120.3(12) . . ?
C14A C13 H13C 107.3 . . ?
C14A C13 H13D 107.3 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C13 C14 C15 111.6(11) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 112.2(15) . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14A H14C 110.5 . . ?
C13 C14A H14D 110.5 . . ?
C13 C14A C15A 106.2(19) . . ?
H14C C14A H14D 108.7 . . ?
C15A C14A H14C 110.5 . . ?
C15A C14A H14D 110.5 . . ?
C14A C15A H15C 110.8 . . ?
C14A C15A H15D 110.8 . . ?
H15C C15A H15D 108.9 . . ?
C16A C15A C14A 104.6(18) . . ?
C16A C15A H15C 110.8 . . ?
C16A C15A H15D 110.8 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
N3 C17 H17A 108.1 . . ?
N3 C17 H17B 108.1 . . ?
N3 C17 C18 116.9(5) . . ?
H17A C17 H17B 107.3 . . ?
C18 C17 H17A 108.1 . . ?
C18 C17 H17B 108.1 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
C17 C18 C19 109.4(6) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C18 113.2(7) . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21A 108.3 . . ?
N3 C21 H21B 108.3 . . ?
N3 C21 C22 115.8(6) . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C21 C22 H22C 110.0 . . ?
C21 C22 H22D 110.0 . . ?
C21 C22 C23A 108.6(11) . . ?
H22A C22 H22B 108.0 . . ?
H22C C22 H22D 108.3 . . ?
C23 C22 C21 111.6(7) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C23A C22 H22C 110.0 . . ?
C23A C22 H22D 110.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 C24 110.9(9) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23A H23C 107.7 . . ?
C22 C23A H23D 107.7 . . ?
H23C C23A H23D 107.1 . . ?
C24A C23A C22 118.4(17) . . ?
C24A C23A H23C 107.7 . . ?
C24A C23A H23D 107.7 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C29 N4 C25 106.1(11) . . ?
C33 N4 C25 103.8(11) . . ?
C33 N4 C29 109.2(10) . . ?
C37 N4 C25 112.7(11) . . ?
C37 N4 C29 107.8(11) . . ?
C37 N4 C33 116.8(11) . . ?
N4 C25 H25A 107.0 . . ?
N4 C25 H25B 107.0 . . ?
H25A C25 H25B 106.8 . . ?
C26 C25 N4 121.2(14) . . ?
C26 C25 H25A 107.0 . . ?
C26 C25 H25B 107.0 . . ?
C25 C26 H26A 108.1 . . ?
C25 C26 H26B 108.1 . . ?
C25 C26 C27 116.8(16) . . ?
H26A C26 H26B 107.3 . . ?
C27 C26 H26A 108.1 . . ?
C27 C26 H26B 108.1 . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C26 C27 C28 113.4(17) . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 H29A 109.0 . . ?
N4 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 N4 113.1(14) . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C29 C30 H30A 108.1 . . ?
C29 C30 H30B 108.1 . . ?
C29 C30 C31 116.8(18) . . ?
H30A C30 H30B 107.3 . . ?
C31 C30 H30A 108.1 . . ?
C31 C30 H30B 108.1 . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C30 C31 C32 112.0(18) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C37A N4A C33A 97.9(12) . . ?
C25A N4A C37A 112.4(10) . . ?
C25A N4A C33A 105.0(12) . . ?
C29A N4A C37A 107.9(11) . . ?
C29A N4A C25A 119.6(11) . . ?
C29A N4A C33A 111.9(11) . . ?
N4A C37A H37C 105.9 . . ?
N4A C37A H37D 105.9 . . ?
H37C C37A H37D 106.2 . . ?
C38A C37A N4A 125.7(13) . . ?
C38A C37A H37C 105.9 . . ?
C38A C37A H37D 105.9 . . ?
C37A C38A H38C 107.8 . . ?
C37A C38A H38D 107.8 . . ?
C37A C38A C39A 118.1(17) . . ?
H38C C38A H38D 107.1 . . ?
C39A C38A H38C 107.8 . . ?
C39A C38A H38D 107.8 . . ?
C38A C39A H39C 108.1 . . ?
C38A C39A H39D 108.1 . . ?
C38A C39A C40A 116.9(17) . . ?
H39C C39A H39D 107.3 . . ?
C40A C39A H39C 108.1 . . ?
C40A C39A H39D 108.1 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
N4 C33 H33A 108.7 . . ?
N4 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 N4 114.1(11) . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C33 C34 C35 109.9(13) . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C34 C35 C36 111.6(15) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 H37A 107.4 . . ?
N4 C37 H37B 107.4 . . ?
H37A C37 H37B 106.9 . . ?
C38 C37 N4 119.6(11) . . ?
C38 C37 H37A 107.4 . . ?
C38 C37 H37B 107.4 . . ?
C37 C38 H38A 107.9 . . ?
C37 C38 H38B 107.9 . . ?
C37 C38 C39 117.8(14) . . ?
H38A C38 H38B 107.2 . . ?
C39 C38 H38A 107.9 . . ?
C39 C38 H38B 107.9 . . ?
C38 C39 H39A 108.0 . . ?
C38 C39 H39B 108.0 . . ?
C38 C39 C40 117.2(18) . . ?
H39A C39 H39B 107.3 . . ?
C40 C39 H39A 108.0 . . ?
C40 C39 H39B 108.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4A C25A H25C 107.7 . . ?
N4A C25A H25D 107.7 . . ?
N4A C25A C26A 118.5(11) . . ?
H25C C25A H25D 107.1 . . ?
C26A C25A H25C 107.7 . . ?
C26A C25A H25D 107.7 . . ?
C25A C26A H26C 109.3 . . ?
C25A C26A H26D 109.3 . . ?
C25A C26A C27A 111.8(11) . . ?
H26C C26A H26D 107.9 . . ?
C27A C26A H26C 109.3 . . ?
C27A C26A H26D 109.3 . . ?
C26A C27A H27C 109.6 . . ?
C26A C27A H27D 109.6 . . ?
H27C C27A H27D 108.1 . . ?
C28A C27A C26A 110.2(13) . . ?
C28A C27A H27C 109.6 . . ?
C28A C27A H27D 109.6 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
N4A C29A H29C 108.0 . . ?
N4A C29A H29D 108.0 . . ?
H29C C29A H29D 107.2 . . ?
C30A C29A N4A 117.2(12) . . ?
C30A C29A H29C 108.0 . . ?
C30A C29A H29D 108.0 . . ?
C29A C30A H30C 106.2 . . ?
C29A C30A H30D 106.2 . . ?
C29A C30A C31A 124.7(18) . . ?
H30C C30A H30D 106.4 . . ?
C31A C30A H30C 106.2 . . ?
C31A C30A H30D 106.2 . . ?
C30A C31A H31C 109.0 . . ?
C30A C31A H31D 109.0 . . ?
C30A C31A C32A 113.0(18) . . ?
H31C C31A H31D 107.8 . . ?
C32A C31A H31C 109.0 . . ?
C32A C31A H31D 109.0 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
N4A C33A H33C 107.3 . . ?
N4A C33A H33D 107.3 . . ?
H33C C33A H33D 106.9 . . ?
C34A C33A N4A 119.9(15) . . ?
C34A C33A H33C 107.3 . . ?
C34A C33A H33D 107.3 . . ?
C33A C34A H34C 108.2 . . ?
C33A C34A H34D 108.2 . . ?
C33A C34A C35A 116.3(17) . . ?
H34C C34A H34D 107.4 . . ?
C35A C34A H34C 108.2 . . ?
C35A C34A H34D 108.2 . . ?
C34A C35A H35C 107.4 . . ?
C34A C35A H35D 107.4 . . ?
H35C C35A H35D 107.0 . . ?
C36A C35A C34A 119.5(19) . . ?
C36A C35A H35C 107.4 . . ?
C36A C35A H35D 107.4 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
N5 C41 C42 178.8(13) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
C43 C44 H44A 108.0 . . ?
C43 C44 H44B 108.0 . . ?
H44A C44 H44B 107.2 . . ?
O37 C44 C43 117.4(15) . . ?
O37 C44 H44A 108.0 . . ?
O37 C44 H44B 108.0 . . ?
C45 O37 C44 113.4(15) . . ?
O37 C45 H45A 108.9 . . ?
O37 C45 H45B 108.9 . . ?
O37 C45 C46 113.5(15) . . ?
H45A C45 H45B 107.7 . . ?
C46 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O13 C3A H3AA 109.5 . . ?
O13 C3A H3AB 109.5 . . ?
O13 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
O25 C7A H7AA 109.5 . . ?
O25 C7A H7AB 109.5 . . ?
O25 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?

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
O2 Mo2 O19 Ce1 -179.2(3) . . . . ?
O3 Mo3 O20 Ce1 179.5(3) . . . . ?
O4 Mo4 O21 Ce1 -179.1(3) . . . . ?
O5 Mo5 O22 Ce1 -179.7(3) . . . . ?
O7 Mo7 O31 Ce1 -179.9(3) . . . . ?
O8 Mo8 O27 Mo7 -176.8(2) . . . . ?
O8 Mo8 O32 Ce1 179.6(3) . . . . ?
O9 Mo9 O33 Ce1 -179.5(4) . . . . ?
O10 Mo10 O29 Mo9 -174.6(3) . . . . ?
O10 Mo10 O34 Ce1 179.3(4) . . . . ?
O11 Mo2 O19 Ce1 1.7(8) . . . . ?
O12 Mo3 O20 Ce1 6.9(8) . . . . ?
O13 Mo4 O21 Ce1 2.0(8) . . . . ?
O14 Mo5 O22 Ce1 0.9(8) . . . . ?
O15 Mo2 O19 Ce1 76.5(3) . . . . ?
O15 Mo3 O20 Ce1 -74.5(3) . . . . ?
O16 Mo3 O20 Ce1 76.7(3) . . . . ?
O16 Mo4 O21 Ce1 -74.8(3) . . . . ?
O17 Mo4 O21 Ce1 75.8(3) . . . . ?
O17 Mo5 O22 Ce1 -74.3(3) . . . . ?
O18 Mo2 O19 Ce1 -74.9(3) . . . . ?
O18 Mo5 O22 Ce1 76.0(3) . . . . ?
O23 Mo7 O31 Ce1 -4.0(8) . . . . ?
O24 Mo8 O27 Mo7 92.4(2) . . . . ?
O24 Mo8 O32 Ce1 -3.7(8) . . . . ?
O25 Mo9 O33 Ce1 -0.3(9) . . . . ?
O26 Mo10 O29 Mo9 94.2(3) . . . . ?
O26 Mo10 O34 Ce1 -2.9(9) . . . . ?
O27 Mo7 O31 Ce1 -75.2(3) . . . . ?
O27 Mo8 O32 Ce1 74.9(3) . . . . ?
O28 Mo8 O27 Mo7 37.1(5) . . . . ?
O28 Mo8 O32 Ce1 -76.3(3) . . . . ?
O28 Mo9 O33 Ce1 75.4(4) . . . . ?
O29 Mo9 O33 Ce1 -74.5(4) . . . . ?
O29 Mo10 O34 Ce1 74.8(3) . . . . ?
O30 Mo7 O31 Ce1 74.9(3) . . . . ?
O30 Mo10 O29 Mo9 39.7(5) . . . . ?
O30 Mo10 O34 Ce1 -75.0(3) . . . . ?
O32 Mo8 O27 Mo7 -68.4(3) . . . . ?
O34 Mo10 O29 Mo9 -67.3(3) . . . . ?
O35 Mo2 O19 Ce1 0.9(3) . . . . ?
O35 Mo3 O20 Ce1 1.3(3) . . . . ?
O35 Mo4 O21 Ce1 0.9(3) . . . . ?
O35 Mo5 O22 Ce1 0.5(3) . . . . ?
O36 Mo7 O31 Ce1 0.1(3) . . . . ?
O36 Mo8 O27 Mo7 18.8(2) . . . . ?
O36 Mo8 O32 Ce1 -1.5(3) . . . . ?
O36 Mo9 O33 Ce1 0.0(3) . . . . ?
O36 Mo10 O29 Mo9 20.1(2) . . . . ?
O36 Mo10 O34 Ce1 0.1(3) . . . . ?
N3 C9 C10 C11 -173.7(5) . . . . ?
N3 C13 C14 C15 172.0(14) . . . . ?
N3 C13 C14A C15A -167(3) . . . . ?
N3 C17 C18 C19 -173.2(5) . . . . ?
N3 C21 C22 C23 -167.5(8) . . . . ?
N3 C21 C22 C23A 160.6(10) . . . . ?
C9 N3 C13 C14 -66.0(14) . . . . ?
C9 N3 C13 C14A -56(4) . . . . ?
C9 N3 C17 C18 173.2(5) . . . . ?
C9 N3 C21 C22 -54.4(7) . . . . ?
C9 C10 C11 C12 177.3(6) . . . . ?
C13 N3 C9 C10 -173.6(5) . . . . ?
C13 N3 C17 C18 55.3(7) . . . . ?
C13 N3 C21 C22 64.7(7) . . . . ?
C13 C14 C15 C16 67(2) . . . . ?
C13 C14A C15A C16A -167(4) . . . . ?
C17 N3 C9 C10 66.4(6) . . . . ?
C17 N3 C13 C14 52.4(14) . . . . ?
C17 N3 C13 C14A 63(4) . . . . ?
C17 N3 C21 C22 -174.0(6) . . . . ?
C17 C18 C19 C20 -179.0(7) . . . . ?
C21 N3 C9 C10 -53.3(7) . . . . ?
C21 N3 C13 C14 172.2(13) . . . . ?
C21 N3 C13 C14A -177(3) . . . . ?
C21 N3 C17 C18 -65.1(7) . . . . ?
C21 C22 C23 C24 -62.7(14) . . . . ?
C21 C22 C23A C24A 54(2) . . . . ?
N4 C25 C26 C27 177.8(19) . . . . ?
N4 C29 C30 C31 129(2) . . . . ?
N4 C33 C34 C35 -152.1(17) . . . . ?
N4 C37 C38 C39 169(3) . . . . ?
C25 N4 C29 C30 -150.6(18) . . . . ?
C25 N4 C33 C34 -66.5(19) . . . . ?
C25 N4 C37 C38 169.6(17) . . . . ?
C25 C26 C27 C28 -58(3) . . . . ?
C29 N4 C25 C26 -63(2) . . . . ?
C29 N4 C33 C34 -179.3(17) . . . . ?
C29 N4 C37 C38 -74(2) . . . . ?
C29 C30 C31 C32 75(3) . . . . ?
N4A C37A C38A C39A 165(3) . . . . ?
N4A C25A C26A C27A -170.2(16) . . . . ?
N4A C29A C30A C31A -159(2) . . . . ?
N4A C33A C34A C35A 157(3) . . . . ?
C37A N4A C25A C26A -172.7(16) . . . . ?
C37A N4A C29A C30A -72.6(18) . . . . ?
C37A N4A C33A C34A -157(2) . . . . ?
C37A C38A C39A C40A 46(5) . . . . ?
C33 N4 C25 C26 -177.9(19) . . . . ?
C33 N4 C29 C30 -39(2) . . . . ?
C33 N4 C37 C38 50(2) . . . . ?
C33 C34 C35 C36 -163(3) . . . . ?
C37 N4 C25 C26 55(2) . . . . ?
C37 N4 C29 C30 88.5(19) . . . . ?
C37 N4 C33 C34 58(2) . . . . ?
C37 C38 C39 C40 -177(4) . . . . ?
C25A N4A C37A C38A -22(3) . . . . ?
C25A N4A C29A C30A 58(2) . . . . ?
C25A N4A C33A C34A 87(2) . . . . ?
C25A C26A C27A C28A 171.2(17) . . . . ?
C29A N4A C37A C38A 112(2) . . . . ?
C29A N4A C25A C26A 59(2) . . . . ?
C29A N4A C33A C34A -44(3) . . . . ?
C29A C30A C31A C32A -117(3) . . . . ?
C33A N4A C37A C38A -132(2) . . . . ?
C33A N4A C25A C26A -67.4(18) . . . . ?
C33A N4A C29A C30A -179.2(17) . . . . ?
C33A C34A C35A C36A 20(7) . . . . ?
C43 C44 O37 C45 170(2) . . . . ?
C44 O37 C45 C46 -173(2) . . . . ?

_olex2_submission_original_sample_id matng01
_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 4.840
_oxdiff_exptl_absorpt_empirical_full_min 0.627
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_matds33
_database_code_depnum_ccdc_archive 'CCDC 2481878'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2025-08-21 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;

_vrf_PLAT007_matds33             
;
PROBLEM: _G Number of Unrefined Donor-H Atoms .............. 4 
              H38   H38C  H39   H39C                     
RESPONSE: The O-H hydrogen atoms in the disordered solvent pocket
were placed in reasonable positions and given riding models.
;

_vrf_PLAT301_matds33             
;
PROBLEM: _G Main Residue Disorder ..............(Resd    1) .. 4% 
RESPONSE: Methoxy ligands O11-C1 and O24-C6 are modeled as
disordered over two positions each (0.71(3):0.29(3) and
0.57(4):0.43(4), respectively).
;

_vrf_PLAT302_matds33             
;
PROBLEM: _G Anion/Solvent/Minor-Residue Disorder (Resd    2) .. 76% 
         _G Anion/Solvent/Minor-Residue Disorder (Resd  7-8) .. 100% 
RESPONSE: The majority of tetrabutylammonium cation N5/C41-C56 is
modeled as disordered over two positions (0.50:0.50 exactly, due to
the disorder extending across a crystallographic inversion center).
Methanol solvent molecule O39-C59 is modeled as disordered over two
positions (0.69(2):0.31(2)). The O-H hydrogen atom on adjacent
methanol solvent molecule O38-C58 is modeled as disordered to
account for the O39-C59 disorder.
;

_vrf_PLAT860_matds33             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 360 
RESPONSE: Analogous bond lengths and angles between the two
positions of the various disordered species were restrained to
be similar. Anisotropic displacement parameters for proximal
atoms were restrained to be similar and restrained toward the
expected motion relative to bond direction.
;

_audit_creation_date             2025-05-16
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C8 H24 Ce Mo2 N2 O36 W8, 3(C16 H36 N), 3(C H4 O)'
_chemical_formula_sum            'C59 H144 Ce Mo2 N5 O39 W8'
_chemical_formula_weight         3350.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
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'
Ce Ce -1.8482 9.6596 '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'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.11989(7)
_cell_length_b                   14.37437(10)
_cell_length_c                   25.9380(2)
_cell_angle_alpha                77.0060(6)
_cell_angle_beta                 89.2214(5)
_cell_angle_gamma                75.4995(5)
_cell_volume                     4609.84(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    100625
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      79.9810
_cell_measurement_theta_min      3.2630
_shelx_estimated_absorpt_T_max   0.558
_shelx_estimated_absorpt_T_min   0.135
_exptl_absorpt_coefficient_mu    24.444
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3158
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 4 16 0.0243
8 2 -4 0.0567
1 -4 -16 0.0456
-8 -2 2 0.0567
0 -8 2 0.0147
0 8 -2 0.0147

_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.027
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.2341 3.8932 16.4064 0.2159 -0.0065 0.9764
8.2064 1.6972 -4.2797 -0.9970 0.0256 -0.0734
0.7177 -3.7195 -16.3541 -0.2711 0.0079 -0.9625
-8.4231 -2.2707 2.2082 0.9981 -0.0255 -0.0553
0.3343 -8.4150 1.8591 0.0254 0.9930 -0.1151
-0.3343 8.4150 -1.8591 -0.0254 -0.9930 0.1151

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            153233
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.330
_diffrn_reflns_theta_min         3.262
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  26.00   0.50    0.14    --  -47.28  38.00 -37.00  122
  2  ω   -120.00 -35.00   0.50    0.14    --  -47.28 -38.00 166.00  170
  3  ω     35.00 120.00   0.50    0.14    --   47.28  38.00 -37.00  170
  4  ω     35.00 120.00   0.50    0.14    --   47.28  38.00 -37.00  170
  5  ω    101.00 178.00   0.50    0.55    --  113.25  38.00 -37.00  154
  6  ω    101.00 178.00   0.50    0.55    --  113.25  38.00 -37.00  154
  7  ω    -14.00  28.00   0.50    0.14    --  -47.28  19.00 -30.00   84
  8  ω   -119.00 -25.00   0.50    0.14    --  -47.28 -77.00   0.00  188
  9  ω    -14.00  28.00   0.50    0.14    --  -47.28  19.00-120.00   84
 10  ω    -86.00 -13.00   0.50    0.14    --  -47.28 125.00-180.00  146
 11  ω     34.00  93.00   0.50    0.14    --   47.28-125.00  30.00  118
 12  ω    -26.00  47.00   0.50    0.14    --   47.28 -38.00 166.00  146
 13  ω    -27.00  26.00   0.50    0.14    --   47.28 -19.00-150.00  106
 14  ω     34.00  93.00   0.50    0.14    --   47.28-125.00-150.00  118
 15  ω    -85.00 -22.00   0.50    0.55    --  -91.75 125.00  30.00  126
 16  ω    -67.00 -19.00   0.50    0.55    --  -91.75  61.00 150.00   96
 17  ω    -69.00 -20.00   0.50    0.55    --  -91.75   0.00-180.00   98
 18  ω   -165.00 -78.00   0.50    0.55    --  -91.75 -38.00 166.00  174
 19  ω     42.00 106.00   0.50    0.55    --  113.25 -94.00-120.00  128
 20  ω     42.00  79.00   0.50    0.55    --  113.25 -61.00  60.00   74
 21  ω     42.00  79.00   0.50    0.55    --  113.25 -61.00-180.00   74
 22  ω     42.00  79.00   0.50    0.55    --  113.25 -61.00-120.00   74
 23  ω    101.00 178.00   0.50    0.55    --  113.25  45.00-150.00  154
 24  ω     42.00 106.00   0.50    0.55    --  113.25 -94.00  60.00  128
 25  ω     42.00  79.00   0.50    0.55    --  113.25 -61.00  90.00   74
 26  ω     42.00 106.00   0.50    0.55    --  113.25 -94.00 120.00  128
 27  ω     42.00  79.00   0.50    0.55    --  113.25 -61.00  30.00   74
 28  ω     41.00 111.00   0.50    0.55    --  113.25   0.00-120.00  140
 29  ω     41.00 111.00   0.50    0.55    --  113.25   0.00-120.00  140
 30  ω     44.00 111.00   0.50    0.55    --  113.25-125.00 -30.00  134
 31  ω     42.00 106.00   0.50    0.55    --  113.25 -94.00  30.00  128
 32  ω    101.00 178.00   0.50    0.55    --  113.25  30.00 -90.00  154
 33  ω    101.00 178.00   0.50    0.55    --  113.25  30.00-150.00  154
 34  ω     42.00 106.00   0.50    0.55    --  113.25 -94.00   0.00  128
 35  ω     42.00  79.00   0.50    0.55    --  113.25 -61.00 -60.00   74
 36  ω     42.00  79.00   0.50    0.55    --  113.25 -61.00 -30.00   74
 37  ω     42.00 106.00   0.50    0.55    --  113.25 -94.00-150.00  128
 38  ω     42.00 106.00   0.50    0.55    --  113.25 -94.00 -60.00  128
 39  ω     42.00  79.00   0.50    0.55    --  113.25 -61.00 120.00   74
 40  ω     44.00 111.00   0.50    0.55    --  113.25-125.00-150.00  134
 41  ω     97.00 178.00   0.50    0.55    --  113.25  61.00 120.00  162
 42  ω     42.00 106.00   0.50    0.55    --  113.25 -94.00  90.00  128
 43  ω    101.00 178.00   0.50    0.55    --  113.25  45.00   0.00  154
 44  ω     42.00  79.00   0.50    0.55    --  113.25 -61.00   0.00   74
 45  ω     42.00 106.00   0.50    0.55    --  113.25 -94.00-180.00  128
 46  ω     97.00 178.00   0.50    0.55    --  113.25  61.00-120.00  162
 47  ω    101.00 178.00   0.50    0.55    --  113.25  30.00  90.00  154
 48  ω     42.00 106.00   0.50    0.55    --  113.25 -94.00 150.00  128
 49  ω     42.00 106.00   0.50    0.55    --  113.25 -94.00-120.00  128
 50  ω     42.00 106.00   0.50    0.55    --  113.25 -94.00 -30.00  128
 51  ω    101.00 178.00   0.50    0.55    --  113.25  45.00  30.00  154
 52  ω    101.00 178.00   0.50    0.55    --  113.25  45.00-150.00  154
 53  ω    100.00 178.00   0.50    0.55    --  113.25  15.00  60.00  156
 54  ω     42.00 106.00   0.50    0.55    --  113.25 -94.00 -90.00  128
 55  ω   -119.00 -25.00   0.50    0.14    --  -47.28 -77.00 120.00  188
 56  ω   -119.00 -25.00   0.50    0.14    --  -47.28 -77.00 -90.00  188
 57  ω   -119.00 -25.00   0.50    0.14    --  -47.28 -77.00-150.00  188
 58  ω   -119.00 -25.00   0.50    0.14    --  -47.28 -77.00 -30.00  188
 59  ω   -119.00 -32.00   0.50    0.14    --  -47.28 -57.00 150.00  174
 60  ω   -119.00 -32.00   0.50    0.14    --  -47.28 -57.00  30.00  174
 61  ω     25.00 120.00   0.50    0.14    --   47.28  77.00  90.00  190
 62  ω     25.00 120.00   0.50    0.14    --   47.28  77.00-150.00  190
 63  ω     25.00 120.00   0.50    0.14    --   47.28  77.00  30.00  190
 64  ω     34.00  93.00   0.50    0.14    --   47.28-125.00 120.00  118
 65  ω     35.00 120.00   0.50    0.14    --   47.28  38.00-180.00  170
 66  ω   -163.00 -69.00   0.50    0.55    --  -91.75 -77.00 -90.00  188
 67  ω   -163.00 -70.00   0.50    0.55    --  -91.75 -75.00 -37.30  186
 68  ω   -163.00 -69.00   0.50    0.55    --  -91.75 -77.00  60.00  188
 69  ω   -163.00 -70.00   0.50    0.55    --  -91.75 -74.00 137.84  186
 70  ω   -163.00 -69.00   0.50    0.55    --  -91.75 -77.00  11.99  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1139046000
_diffrn_orient_matrix_UB_12      -0.0047403000
_diffrn_orient_matrix_UB_13      0.0126592000
_diffrn_orient_matrix_UB_21      0.0397705000
_diffrn_orient_matrix_UB_22      -0.1105930000
_diffrn_orient_matrix_UB_23      0.0264124000
_diffrn_orient_matrix_UB_31      0.0135800000
_diffrn_orient_matrix_UB_32      0.0260386000
_diffrn_orient_matrix_UB_33      0.0535280000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19202
_reflns_number_total             19810
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.136a 64-bit (release 23-08-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         1.665
_refine_diff_density_min         -1.759
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1211
_refine_ls_number_reflns         19810
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0166P)²+29.5327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0632
_refine_special_details          
;
The O-H hydrogen atoms in the disordered solvent pocket were
placed in reasonable positions and given riding models.

Methoxy ligands O11-C1 and O24-C6 are modeled as disordered
over two positions each (0.71(3):0.29(3) and 0.57(4):0.43(4),
respectively). The majority of tetrabutylammonium cation N5/C41-C56
is modeled as disordered over two positions (0.50:0.50 exactly, due
to the disorder extending across a crystallographic inversion center).
Methanol solvent molecule O39-C59 is modeled as disordered over two
positions (0.69(2):0.31(2)). The O-H hydrogen atom on adjacent
methanol solvent molecule O38-C58 is modeled as disordered to
account for the O39-C59 disorder.

Analogous bond lengths and angles between the two positions
of the various disordered species were restrained to be
similar. Anisotropic displacement parameters for proximal
atoms were restrained to be similar and restrained toward
the expected motion relative to bond direction.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O11-C1 \\sim O11-C1A \\sim O24-C6 \\sim O24-C6A
 with sigma of 0.02
 O39-C59 \\sim O39A-C59A \\sim O38-C58
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 1.2A
All non-hydrogen atoms have similar U: within 0.4A with sigma of 0.002 and
sigma for terminal atoms of 0.004 within 0.4A
Uanis(C1A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C50) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C59A) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Rigid body (RIGU) restrains
 N5, C49, C50, C51, C52, C53, C54, C55, C56
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N5A, C49A, C50A, C51A, C52A, C53A, C54A, C55A, C56A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Same fragment restrains
{N5, C53, C54, C55, C56} sigma for 1-2: 0.02, 1-3: 0.04
{N5, C49A, C50A, C51A, C52A} sigma for 1-2: 0.02, 1-3: 0.04
{N5, C53A, C54A, C55A, C56A} sigma for 1-2: 0.02, 1-3: 0.04
{N5, C45A, C46A, C47A, C48A} sigma for 1-2: 0.02, 1-3: 0.04
{N5, C41, C42, C43, C44} sigma for 1-2: 0.02, 1-3: 0.04
{N5, C49, C50, C51, C52} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N5, C45, C46, C47, C48}
6. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=FVAR(1)
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=1-FVAR(2)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(2)
 Sof(H38C)=Sof(O39A)=Sof(H39C)=Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=1-FVAR(3)
 Sof(H38)=Sof(O39)=Sof(H39)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(3)
 Fixed Sof: N5(0.5) C45(0.5) H45A(0.5) H45B(0.5) C46(0.5) H46A(0.5) H46B(0.5)
 C47(0.5) H47A(0.5) H47B(0.5) C48(0.5) H48A(0.5) H48B(0.5) H48C(0.5) H41C(0.5)
 H41D(0.5) H41A(0.5) H41B(0.5) C49(0.5) H49A(0.5) H49B(0.5) C50(0.5) H50A(0.5)
 H50B(0.5) C51(0.5) H51A(0.5) H51B(0.5) C52(0.5) H52A(0.5) H52B(0.5) H52C(0.5)
 C53(0.5) H53A(0.5) H53B(0.5) C54(0.5) H54A(0.5) H54B(0.5) C55(0.5) H55A(0.5)
 H55B(0.5) C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5) N5A(0.5) C45A(0.5) H45C(0.5)
 H45D(0.5) C46A(0.5) H46C(0.5) H46D(0.5) C47A(0.5) H47C(0.5) H47D(0.5)
 C48A(0.5) H48D(0.5) H48E(0.5) H48F(0.5) C49A(0.5) H49C(0.5) H49D(0.5)
 C50A(0.5) H50C(0.5) H50D(0.5) C51A(0.5) H51C(0.5) H51D(0.5) C52A(0.5)
 H52D(0.5) H52E(0.5) H52F(0.5) C53A(0.5) H53C(0.5) H53D(0.5) C54A(0.5)
 H54C(0.5) H54D(0.5) C55A(0.5) H55C(0.5) H55D(0.5) C56A(0.5) H56D(0.5)
 H56E(0.5) H56F(0.5)
7.a Riding coordinates:
 O38(H38,H38C), O39(H39)
7.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C21(H21A,H21B),
  C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
  C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C41(H41C,H41D), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C49(H49A,H49B), C50(H50A,H50B),
 C51(H51A,H51B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C45A(H45C,
 H45D), C46A(H46C,H46D), C47A(H47C,H47D), C49A(H49C,H49D), C50A(H50C,H50D),
 C51A(H51C,H51D), C53A(H53C,H53D), C54A(H54C,H54D), C55A(H55C,H55D)
7.c Me refined with riding coordinates:
 C48(H48A,H48B,H48C), C52(H52A,H52B,H52C), C56(H56A,H56B,H56C), C48A(H48D,H48E,
 H48F), C52A(H52D,H52E,H52F), C56A(H56D,H56E,H56F)
7.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C1A(H1AA,H1AB,
 H1AC), C6A(H6AA,H6AB,H6AC), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C20(H20A,
 H20B,H20C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C),
 C36(H36A,H36B,H36C), C40(H40A,H40B,H40C), C44(H44A,H44B,H44C), C57(H57A,H57B,
 H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C59A(H59D,H59E,H59F)
7.e Idealised tetrahedral OH refined as rotating group:
 O39A(H39C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
W2 W 0.15900(2) 0.73686(2) 0.63199(2) 0.01720(5) Uani 1 1 d . . . . .
W3 W 0.41033(2) 0.65520(2) 0.61749(2) 0.01803(5) Uani 1 1 d . . . . .
W4 W 0.46390(2) 0.74730(2) 0.71488(2) 0.01928(5) Uani 1 1 d . . . . .
W5 W 0.21195(2) 0.83061(2) 0.72908(2) 0.01894(5) Uani 1 1 d . . . . .
W7 W 0.49466(2) 0.28497(2) 0.82101(2) 0.02096(5) Uani 1 1 d . . . . .
W8 W 0.35307(2) 0.40020(2) 0.90306(2) 0.02239(5) Uani 1 1 d . . . . .
W9 W 0.13771(2) 0.39448(2) 0.84398(2) 0.02384(5) Uani 1 1 d . . . . .
W10 W 0.27869(2) 0.27824(2) 0.76168(2) 0.02075(5) Uani 1 1 d . . . . .
Ce1 Ce 0.31111(2) 0.54195(2) 0.75460(2) 0.01616(5) Uani 1 1 d . . . . .
Mo1 Mo 0.31115(3) 0.90185(3) 0.60820(2) 0.02194(8) Uani 1 1 d . . . . .
Mo6 Mo 0.31987(3) 0.17563(3) 0.89373(2) 0.02615(9) Uani 1 1 d . . . . .
O1 O 0.3231(4) 1.0895(3) 0.53450(18) 0.0422(11) Uani 1 1 d . . . . .
O2 O 0.0470(3) 0.7456(3) 0.59513(14) 0.0256(7) Uani 1 1 d . . . . .
O3 O 0.4833(3) 0.6041(3) 0.57017(14) 0.0279(8) Uani 1 1 d . . . . .
O4 O 0.5774(3) 0.7620(3) 0.74043(16) 0.0304(8) Uani 1 1 d . . . . .
O5 O 0.1392(3) 0.9095(3) 0.76457(16) 0.0292(8) Uani 1 1 d . . . . .
O6 O 0.3218(4) -0.0122(3) 0.97059(19) 0.0523(13) Uani 1 1 d . U . . .
O7 O 0.6266(3) 0.2313(3) 0.81780(15) 0.0316(8) Uani 1 1 d . . . . .
O8 O 0.3817(3) 0.4315(3) 0.96031(15) 0.0347(9) Uani 1 1 d . . . . .
O9 O 0.0069(3) 0.4205(3) 0.85776(17) 0.0350(9) Uani 1 1 d . . . . .
O10 O 0.2508(3) 0.2212(3) 0.71407(15) 0.0291(8) Uani 1 1 d . . . . .
O11 O 0.1801(3) 0.8778(2) 0.58080(13) 0.0234(7) Uani 1 1 d D . . . .
O12 O 0.3966(3) 0.8076(3) 0.56865(13) 0.0244(7) Uani 1 1 d . . . . .
O13 O 0.4418(3) 0.8857(2) 0.65282(14) 0.0239(7) Uani 1 1 d . . . . .
O14 O 0.2271(3) 0.9566(2) 0.66426(14) 0.0243(7) Uani 1 1 d . . . . .
O15 O 0.2684(3) 0.6852(2) 0.58855(13) 0.0208(7) Uani 1 1 d . . . . .
O16 O 0.5118(3) 0.6927(2) 0.65522(13) 0.0212(7) Uani 1 1 d . . . . .
O17 O 0.3540(3) 0.8328(3) 0.74394(14) 0.0233(7) Uani 1 1 d . . . . .
O18 O 0.1103(2) 0.8251(2) 0.67785(13) 0.0208(7) Uani 1 1 d . . . . .
O19 O 0.1756(2) 0.6276(2) 0.68150(13) 0.0183(6) Uani 1 1 d . . . . .
O20 O 0.3980(3) 0.5542(2) 0.66768(13) 0.0201(7) Uani 1 1 d . . . . .
O21 O 0.4442(3) 0.6367(2) 0.75483(13) 0.0214(7) Uani 1 1 d . . . . .
O22 O 0.2215(3) 0.7103(2) 0.76837(13) 0.0210(7) Uani 1 1 d . . . . .
O23 O 0.4728(3) 0.1505(3) 0.87777(15) 0.0282(8) Uani 1 1 d . . . . .
O24 O 0.3516(3) 0.2491(3) 0.94690(14) 0.0293(8) Uani 1 1 d D . . . .
O25 O 0.1669(3) 0.2439(3) 0.89629(14) 0.0286(8) Uani 1 1 d . . . . .
O26 O 0.2857(3) 0.1446(2) 0.82616(15) 0.0272(8) Uani 1 1 d . . . . .
O27 O 0.4890(3) 0.3291(3) 0.88567(14) 0.0250(7) Uani 1 1 d . . . . .
O28 O 0.2041(3) 0.4142(3) 0.90490(14) 0.0274(8) Uani 1 1 d . . . . .
O29 O 0.1454(3) 0.3178(3) 0.79190(14) 0.0241(7) Uani 1 1 d . . . . .
O30 O 0.4284(3) 0.2299(2) 0.77447(13) 0.0239(7) Uani 1 1 d . . . . .
O31 O 0.4711(3) 0.4042(2) 0.77894(13) 0.0212(7) Uani 1 1 d . . . . .
O32 O 0.3466(3) 0.5064(2) 0.85175(13) 0.0226(7) Uani 1 1 d . . . . .
O33 O 0.1553(3) 0.5022(3) 0.80005(14) 0.0241(7) Uani 1 1 d . . . . .
O34 O 0.2813(3) 0.3981(2) 0.72649(13) 0.0210(7) Uani 1 1 d . . . . .
O35 O 0.3103(2) 0.7666(2) 0.66269(12) 0.0176(6) Uani 1 1 d . . . . .
O36 O 0.3170(3) 0.3147(2) 0.84235(13) 0.0216(7) Uani 1 1 d . . . . .
N1 N 0.3163(4) 1.0138(3) 0.56395(19) 0.0314(10) Uani 1 1 d . . . . .
N2 N 0.3210(4) 0.0628(4) 0.93885(19) 0.0376(11) Uani 1 1 d . U . . .
C2 C 0.4298(5) 0.8293(5) 0.5161(2) 0.0376(14) Uani 1 1 d . . . . .
H2A H 0.495502 0.780873 0.512665 0.056 Uiso 1 1 calc R U . . .
H2B H 0.441576 0.895612 0.507789 0.056 Uiso 1 1 calc R U . . .
H2C H 0.375303 0.826274 0.491506 0.056 Uiso 1 1 calc R U . . .
C3 C 0.5303(5) 0.9217(5) 0.6326(3) 0.0411(15) Uani 1 1 d . . . . .
H3A H 0.579216 0.916063 0.662017 0.062 Uiso 1 1 calc R U . . .
H3B H 0.505876 0.991037 0.613756 0.062 Uiso 1 1 calc R U . . .
H3C H 0.566401 0.882575 0.608156 0.062 Uiso 1 1 calc R U . . .
C4 C 0.2278(5) 1.0499(4) 0.6752(3) 0.0384(14) Uani 1 1 d . . . . .
H4A H 0.166407 1.071720 0.695470 0.058 Uiso 1 1 calc R U . . .
H4B H 0.225017 1.098749 0.641746 0.058 Uiso 1 1 calc R U . . .
H4C H 0.292423 1.042989 0.695760 0.058 Uiso 1 1 calc R U . . .
C5 C 0.5562(6) 0.0858(6) 0.9121(3) 0.066(3) Uani 1 1 d . . . . .
H5A H 0.619348 0.070031 0.891828 0.099 Uiso 1 1 calc R U . . .
H5B H 0.536060 0.024925 0.928321 0.099 Uiso 1 1 calc R U . . .
H5C H 0.571048 0.117570 0.939803 0.099 Uiso 1 1 calc R U . . .
C7 C 0.0993(6) 0.2233(5) 0.9386(3) 0.0429(15) Uani 1 1 d . . . . .
H7A H 0.107120 0.259922 0.965282 0.064 Uiso 1 1 calc R U . . .
H7B H 0.118392 0.152390 0.954718 0.064 Uiso 1 1 calc R U . . .
H7C H 0.026007 0.243492 0.924757 0.064 Uiso 1 1 calc R U . . .
C8 C 0.2267(5) 0.0758(5) 0.8215(3) 0.0439(16) Uani 1 1 d . . . . .
H8A H 0.151289 0.107143 0.821662 0.066 Uiso 1 1 calc R U . . .
H8B H 0.246128 0.018268 0.851357 0.066 Uiso 1 1 calc R U . . .
H8C H 0.242234 0.054615 0.788227 0.066 Uiso 1 1 calc R U . . .
C1 C 0.0921(8) 0.9511(7) 0.5547(6) 0.037(3) Uani 0.71(3) 1 d D U P A 1
H1A H 0.049730 0.921127 0.535719 0.056 Uiso 0.71(3) 1 calc R U P A 1
H1B H 0.116285 1.002028 0.529484 0.056 Uiso 0.71(3) 1 calc R U P A 1
H1C H 0.049236 0.980984 0.580857 0.056 Uiso 0.71(3) 1 calc R U P A 1
C6 C 0.369(2) 0.2125(10) 1.0033(4) 0.039(5) Uani 0.57(4) 1 d D U P B 1
H6A H 0.372768 0.141732 1.012492 0.059 Uiso 0.57(4) 1 calc R U P B 1
H6B H 0.311037 0.247648 1.021338 0.059 Uiso 0.57(4) 1 calc R U P B 1
H6C H 0.435639 0.223100 1.014398 0.059 Uiso 0.57(4) 1 calc R U P B 1
C1A C 0.121(2) 0.924(2) 0.5323(9) 0.035(7) Uani 0.29(3) 1 d D U P A 2
H1AA H 0.149586 0.888394 0.505089 0.052 Uiso 0.29(3) 1 calc R U P A 2
H1AB H 0.126769 0.992479 0.521325 0.052 Uiso 0.29(3) 1 calc R U P A 2
H1AC H 0.047373 0.923433 0.537102 0.052 Uiso 0.29(3) 1 calc R U P A 2
C6A C 0.424(3) 0.2065(13) 0.9908(11) 0.044(7) Uani 0.43(4) 1 d D U P B 2
H6AA H 0.406277 0.244279 1.018152 0.066 Uiso 0.43(4) 1 calc R U P B 2
H6AB H 0.495646 0.207680 0.979360 0.066 Uiso 0.43(4) 1 calc R U P B 2
H6AC H 0.421517 0.138109 1.005108 0.066 Uiso 0.43(4) 1 calc R U P B 2
N3 N 0.2729(3) 0.4313(3) 0.53727(16) 0.0205(8) Uani 1 1 d . . . . .
C9 C 0.1814(4) 0.4002(4) 0.56641(19) 0.0213(9) Uani 1 1 d . . . . .
H9A H 0.123617 0.409666 0.540106 0.026 Uiso 1 1 calc R U . . .
H9B H 0.204506 0.328780 0.582972 0.026 Uiso 1 1 calc R U . . .
C10 C 0.1380(4) 0.4543(4) 0.6088(2) 0.0250(10) Uani 1 1 d . . . . .
H10A H 0.116806 0.526163 0.593211 0.030 Uiso 1 1 calc R U . . .
H10B H 0.193323 0.441591 0.636869 0.030 Uiso 1 1 calc R U . . .
C11 C 0.0434(4) 0.4205(5) 0.6328(2) 0.0328(12) Uani 1 1 d . . . . .
H11A H 0.064083 0.348159 0.646885 0.039 Uiso 1 1 calc R U . . .
H11B H -0.012768 0.435514 0.604805 0.039 Uiso 1 1 calc R U . . .
C12 C 0.0007(5) 0.4710(5) 0.6771(2) 0.0363(13) Uani 1 1 d . . . . .
H12A H 0.053440 0.450350 0.706563 0.055 Uiso 1 1 calc R U . . .
H12B H -0.063898 0.452296 0.689369 0.055 Uiso 1 1 calc R U . . .
H12C H -0.014854 0.542717 0.663891 0.055 Uiso 1 1 calc R U . . .
C13 C 0.3641(4) 0.4201(4) 0.57579(19) 0.0203(9) Uani 1 1 d . . . . .
H13A H 0.419815 0.445339 0.555417 0.024 Uiso 1 1 calc R U . . .
H13B H 0.338777 0.462912 0.600778 0.024 Uiso 1 1 calc R U . . .
C14 C 0.4139(4) 0.3164(4) 0.6079(2) 0.0248(10) Uani 1 1 d . . . . .
H14A H 0.359494 0.288811 0.628167 0.030 Uiso 1 1 calc R U . . .
H14B H 0.444773 0.273128 0.583928 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4992(4) 0.3202(4) 0.6458(2) 0.0256(10) Uani 1 1 d . . . . .
H15A H 0.466019 0.353397 0.673584 0.031 Uiso 1 1 calc R U . . .
H15B H 0.545103 0.359890 0.626141 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5666(5) 0.2176(4) 0.6719(2) 0.0347(13) Uani 1 1 d . . . . .
H16A H 0.521054 0.176674 0.689574 0.052 Uiso 1 1 calc R U . . .
H16B H 0.616649 0.223154 0.698059 0.052 Uiso 1 1 calc R U . . .
H16C H 0.605378 0.187046 0.644864 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2370(4) 0.5383(3) 0.50832(19) 0.0206(9) Uani 1 1 d . . . . .
H17A H 0.215771 0.578414 0.534954 0.025 Uiso 1 1 calc R U . . .
H17B H 0.173354 0.546444 0.485999 0.025 Uiso 1 1 calc R U . . .
C18 C 0.3165(4) 0.5809(4) 0.4731(2) 0.0257(10) Uani 1 1 d . . . . .
H18A H 0.338007 0.542816 0.445661 0.031 Uiso 1 1 calc R U . . .
H18B H 0.380165 0.575580 0.494798 0.031 Uiso 1 1 calc R U . . .
C19 C 0.2673(5) 0.6894(4) 0.4467(2) 0.0297(11) Uani 1 1 d . . . . .
H19A H 0.229324 0.722968 0.473370 0.036 Uiso 1 1 calc R U . . .
H19B H 0.324105 0.721701 0.433863 0.036 Uiso 1 1 calc R U . . .
C20 C 0.1912(5) 0.7021(5) 0.4006(2) 0.0399(14) Uani 1 1 d . . . . .
H20A H 0.228970 0.671720 0.373219 0.060 Uiso 1 1 calc R U . . .
H20B H 0.160803 0.772592 0.385704 0.060 Uiso 1 1 calc R U . . .
H20C H 0.134704 0.670201 0.412955 0.060 Uiso 1 1 calc R U . . .
C21 C 0.3108(4) 0.3647(4) 0.49900(19) 0.0213(9) Uani 1 1 d . . . . .
H21A H 0.378267 0.376352 0.485116 0.026 Uiso 1 1 calc R U . . .
H21B H 0.325575 0.295213 0.519237 0.026 Uiso 1 1 calc R U . . .
C22 C 0.2365(4) 0.3771(4) 0.4523(2) 0.0238(10) Uani 1 1 d . . . . .
H22A H 0.228711 0.442810 0.428223 0.029 Uiso 1 1 calc R U . . .
H22B H 0.166055 0.371810 0.464769 0.029 Uiso 1 1 calc R U . . .
C23 C 0.2828(4) 0.2958(4) 0.4230(2) 0.0265(11) Uani 1 1 d . . . . .
H23A H 0.354640 0.299891 0.412447 0.032 Uiso 1 1 calc R U . . .
H23B H 0.288764 0.230666 0.447348 0.032 Uiso 1 1 calc R U . . .
C24 C 0.2161(4) 0.3036(5) 0.3740(2) 0.0321(12) Uani 1 1 d . . . . .
H24A H 0.149226 0.288125 0.384756 0.048 Uiso 1 1 calc R U . . .
H24B H 0.253992 0.256742 0.353775 0.048 Uiso 1 1 calc R U . . .
H24C H 0.202211 0.370805 0.352004 0.048 Uiso 1 1 calc R U . . .
N4 N 0.8345(4) 1.0003(4) 0.7744(2) 0.0422(13) Uani 1 1 d . . . . .
C25 C 0.7193(5) 1.0023(5) 0.7848(3) 0.0446(15) Uani 1 1 d . . . . .
H25A H 0.699672 1.030289 0.816146 0.053 Uiso 1 1 calc R U . . .
H25B H 0.675204 1.047519 0.754113 0.053 Uiso 1 1 calc R U . . .
C26 C 0.6927(6) 0.9031(6) 0.7940(4) 0.068(3) Uani 1 1 d . . . . .
H26A H 0.745231 0.853290 0.819612 0.081 Uiso 1 1 calc R U . . .
H26B H 0.695375 0.881392 0.760336 0.081 Uiso 1 1 calc R U . . .
C27 C 0.5833(7) 0.9111(7) 0.8155(4) 0.070(2) Uani 1 1 d . . . . .
H27A H 0.569105 0.844987 0.823139 0.084 Uiso 1 1 calc R U . . .
H27B H 0.581841 0.932234 0.849382 0.084 Uiso 1 1 calc R U . . .
C28 C 0.4969(6) 0.9826(6) 0.7783(4) 0.062(2) Uani 1 1 d . . . . .
H28A H 0.501890 1.050171 0.776233 0.093 Uiso 1 1 calc R U . . .
H28B H 0.428199 0.975504 0.791424 0.093 Uiso 1 1 calc R U . . .
H28C H 0.504404 0.968427 0.742983 0.093 Uiso 1 1 calc R U . . .
C29 C 0.8729(5) 0.9496(5) 0.7301(3) 0.0437(16) Uani 1 1 d . . . . .
H29A H 0.870045 0.879797 0.741253 0.052 Uiso 1 1 calc R U . . .
H29B H 0.947726 0.950009 0.724831 0.052 Uiso 1 1 calc R U . . .
C30 C 0.8116(5) 0.9951(5) 0.6769(3) 0.0419(15) Uani 1 1 d . . . . .
H30A H 0.735496 1.000740 0.681899 0.050 Uiso 1 1 calc R U . . .
H30B H 0.821102 1.062172 0.662791 0.050 Uiso 1 1 calc R U . . .
C31 C 0.8502(6) 0.9315(6) 0.6381(3) 0.0531(18) Uani 1 1 d . . . . .
H31A H 0.842319 0.864112 0.653067 0.064 Uiso 1 1 calc R U . . .
H31B H 0.926188 0.926737 0.633210 0.064 Uiso 1 1 calc R U . . .
C32 C 0.7914(6) 0.9711(7) 0.5845(3) 0.058(2) Uani 1 1 d . . . . .
H32A H 0.716148 0.975898 0.588944 0.087 Uiso 1 1 calc R U . . .
H32B H 0.818704 0.926290 0.561192 0.087 Uiso 1 1 calc R U . . .
H32C H 0.801534 1.036621 0.568644 0.087 Uiso 1 1 calc R U . . .
C33 C 0.8389(5) 1.1077(5) 0.7604(3) 0.0449(16) Uani 1 1 d . . . . .
H33A H 0.809846 1.138574 0.789735 0.054 Uiso 1 1 calc R U . . .
H33B H 0.792537 1.142155 0.728448 0.054 Uiso 1 1 calc R U . . .
C34 C 0.9485(5) 1.1248(5) 0.7500(3) 0.0454(16) Uani 1 1 d . . . . .
H34A H 0.998702 1.082595 0.779074 0.054 Uiso 1 1 calc R U . . .
H34B H 0.973058 1.106250 0.716537 0.054 Uiso 1 1 calc R U . . .
C35 C 0.9458(5) 1.2326(5) 0.7460(3) 0.0411(14) Uani 1 1 d . . . . .
H35A H 1.015711 1.243104 0.735653 0.049 Uiso 1 1 calc R U . . .
H35B H 0.893518 1.274203 0.717637 0.049 Uiso 1 1 calc R U . . .
C36 C 0.9182(5) 1.2660(5) 0.7970(3) 0.0402(14) Uani 1 1 d . . . . .
H36A H 0.847202 1.259825 0.806415 0.060 Uiso 1 1 calc R U . . .
H36B H 0.920448 1.335069 0.792149 0.060 Uiso 1 1 calc R U . . .
H36C H 0.969080 1.224740 0.825470 0.060 Uiso 1 1 calc R U . . .
C37 C 0.9066(6) 0.9417(6) 0.8229(3) 0.055(2) Uani 1 1 d . . . . .
H37A H 0.900619 0.872645 0.830849 0.066 Uiso 1 1 calc R U . . .
H37B H 0.980412 0.940698 0.814039 0.066 Uiso 1 1 calc R U . . .
C38 C 0.8829(9) 0.9819(9) 0.8727(4) 0.102(4) Uani 1 1 d . . . . .
H38A H 0.879333 1.053362 0.864136 0.122 Uiso 1 1 calc R U . . .
H38B H 0.813476 0.973505 0.885333 0.122 Uiso 1 1 calc R U . . .
C39 C 0.9669(10) 0.9290(11) 0.9163(5) 0.108(5) Uani 1 1 d . . . . .
H39A H 0.939827 0.941792 0.950504 0.130 Uiso 1 1 calc R U . . .
H39B H 0.982134 0.856968 0.918955 0.130 Uiso 1 1 calc R U . . .
C40 C 1.0567(12) 0.9581(11) 0.9075(6) 0.126(5) Uani 1 1 d . . . . .
H40A H 1.068417 0.971414 0.869396 0.189 Uiso 1 1 calc R U . . .
H40B H 1.116011 0.905841 0.926293 0.189 Uiso 1 1 calc R U . . .
H40C H 1.051178 1.018262 0.920270 0.189 Uiso 1 1 calc R U . . .
N5 N 0.6970(9) 0.5157(9) 0.8921(5) 0.032(3) Uani 0.5 1 d D U P C -1
C45 C 0.5788(9) 0.5510(8) 0.8985(5) 0.034(3) Uani 0.5 1 d D U P C -1
H45A H 0.542154 0.517155 0.878287 0.040 Uiso 0.5 1 calc R U P C -1
H45B H 0.564379 0.530082 0.936282 0.040 Uiso 0.5 1 calc R U P C -1
C46 C 0.5316(8) 0.6616(8) 0.8804(4) 0.024(2) Uani 0.5 1 d D U P C -1
H46A H 0.569044 0.696958 0.899120 0.029 Uiso 0.5 1 calc R U P C -1
H46B H 0.540202 0.683118 0.841906 0.029 Uiso 0.5 1 calc R U P C -1
C47 C 0.4152(12) 0.6867(15) 0.8919(11) 0.049(5) Uani 0.5 1 d D U P C -1
H47A H 0.377871 0.657264 0.869459 0.058 Uiso 0.5 1 calc R U P C -1
H47B H 0.407426 0.655139 0.929268 0.058 Uiso 0.5 1 calc R U P C -1
C48 C 0.362(3) 0.7948(18) 0.883(3) 0.050(6) Uani 0.5 1 d D U P C -1
H48A H 0.287396 0.803179 0.891315 0.075 Uiso 0.5 1 calc R U P C -1
H48B H 0.396190 0.824847 0.905620 0.075 Uiso 0.5 1 calc R U P C -1
H48C H 0.366554 0.826978 0.845646 0.075 Uiso 0.5 1 calc R U P C -1
C41 C 0.7249(4) 0.5376(4) 0.8344(2) 0.0294(11) Uani 1 1 d D . . . .
H41C H 0.699850 0.609700 0.819885 0.035 Uiso 0.5 1 calc R U P C -1
H41D H 0.802650 0.519929 0.832966 0.035 Uiso 0.5 1 calc R U P C -1
H41A H 0.717547 0.607299 0.815810 0.035 Uiso 0.5 1 calc R U P C -2
H41B H 0.800949 0.505919 0.842075 0.035 Uiso 0.5 1 calc R U P C -2
C42 C 0.6812(4) 0.4858(4) 0.79831(19) 0.0276(11) Uani 1 1 d D . . . .
H42A H 0.603247 0.506487 0.796879 0.033 Uiso 1 1 calc R U . . .
H42B H 0.703415 0.413499 0.812649 0.033 Uiso 1 1 calc R U . . .
C43 C 0.7210(4) 0.5110(5) 0.7426(2) 0.0350(13) Uani 1 1 d D . . . .
H43A H 0.697403 0.583160 0.728117 0.042 Uiso 1 1 calc R U . . .
H43B H 0.799057 0.491984 0.744342 0.042 Uiso 1 1 calc R U . . .
C44 C 0.6805(5) 0.4577(5) 0.7058(2) 0.0383(14) Uani 1 1 d D . . . .
H44A H 0.704475 0.386254 0.719885 0.057 Uiso 1 1 calc R U . . .
H44B H 0.707720 0.475030 0.670513 0.057 Uiso 1 1 calc R U . . .
H44C H 0.603305 0.477676 0.703367 0.057 Uiso 1 1 calc R U . . .
C49 C 0.7494(17) 0.5702(17) 0.9228(17) 0.047(2) Uani 0.5 1 d D U P C -1
H49A H 0.739638 0.638726 0.901884 0.057 Uiso 0.5 1 calc R U P C -1
H49B H 0.712465 0.573565 0.956145 0.057 Uiso 0.5 1 calc R U P C -1
C50 C 0.8655(11) 0.5266(15) 0.9366(8) 0.076(5) Uani 0.5 1 d D U P C -1
H50A H 0.904146 0.521093 0.903924 0.092 Uiso 0.5 1 calc R U P C -1
H50B H 0.876917 0.459603 0.959776 0.092 Uiso 0.5 1 calc R U P C -1
C51 C 0.9065(12) 0.5937(15) 0.9653(8) 0.078(5) Uani 0.5 1 d D U P C -1
H51A H 0.910789 0.654674 0.939399 0.094 Uiso 0.5 1 calc R U P C -1
H51B H 0.856321 0.612907 0.992193 0.094 Uiso 0.5 1 calc R U P C -1
C52 C 1.0131(18) 0.543(2) 0.9917(14) 0.137(13) Uani 0.5 1 d D U P C -1
H52A H 1.036917 0.587698 1.009573 0.206 Uiso 0.5 1 calc R U P C -1
H52B H 1.008826 0.483363 1.017839 0.206 Uiso 0.5 1 calc R U P C -1
H52C H 1.063255 0.525100 0.965084 0.206 Uiso 0.5 1 calc R U P C -1
C53 C 0.7319(14) 0.4049(9) 0.9129(5) 0.048(3) Uani 0.5 1 d D U P C -1
H53A H 0.693772 0.374006 0.891665 0.058 Uiso 0.5 1 calc R U P C -1
H53B H 0.807873 0.382822 0.906801 0.058 Uiso 0.5 1 calc R U P C -1
C54 C 0.7152(18) 0.3664(10) 0.9707(5) 0.080(6) Uani 0.5 1 d D U P C -1
H54A H 0.639655 0.369513 0.975893 0.096 Uiso 0.5 1 calc R U P C -1
H54B H 0.736821 0.407727 0.992153 0.096 Uiso 0.5 1 calc R U P C -1
C55 C 0.7810(19) 0.2592(11) 0.9887(7) 0.089(6) Uani 0.5 1 d D U P C -1
H55A H 0.856809 0.257538 0.989429 0.107 Uiso 0.5 1 calc R U P C -1
H55B H 0.762710 0.230460 1.024906 0.107 Uiso 0.5 1 calc R U P C -1
C56 C 0.760(2) 0.1991(16) 0.9513(10) 0.096(6) Uani 0.5 1 d D U P C -1
H56A H 0.802014 0.130857 0.963064 0.144 Uiso 0.5 1 calc R U P C -1
H56B H 0.684811 0.200172 0.950951 0.144 Uiso 0.5 1 calc R U P C -1
H56C H 0.778727 0.227196 0.915545 0.144 Uiso 0.5 1 calc R U P C -1
N5A N 0.6692(12) 0.5347(11) 0.8863(6) 0.031(2) Uani 0.5 1 d . U P C -2
C45A C 0.5590(9) 0.6024(11) 0.8735(5) 0.029(2) Uani 0.5 1 d D U P C -2
H45C H 0.565362 0.667288 0.852628 0.035 Uiso 0.5 1 calc R U P C -2
H45D H 0.520539 0.574583 0.850761 0.035 Uiso 0.5 1 calc R U P C -2
C46A C 0.4938(10) 0.6192(10) 0.9202(5) 0.042(3) Uani 0.5 1 d D . P C -2
H46C H 0.531295 0.646524 0.943684 0.050 Uiso 0.5 1 calc R U P C -2
H46D H 0.483606 0.555434 0.940702 0.050 Uiso 0.5 1 calc R U P C -2
C47A C 0.3870(15) 0.6904(19) 0.9019(11) 0.066(6) Uani 0.5 1 d D U P C -2
H47C H 0.356724 0.668276 0.873442 0.079 Uiso 0.5 1 calc R U P C -2
H47D H 0.339622 0.685604 0.931913 0.079 Uiso 0.5 1 calc R U P C -2
C48A C 0.386(3) 0.7967(18) 0.882(3) 0.051(6) Uani 0.5 1 d D U P C -2
H48D H 0.314202 0.835738 0.871194 0.076 Uiso 0.5 1 calc R U P C -2
H48E H 0.413831 0.820704 0.909924 0.076 Uiso 0.5 1 calc R U P C -2
H48F H 0.430987 0.803321 0.851271 0.076 Uiso 0.5 1 calc R U P C -2
C49A C 0.736(2) 0.5697(15) 0.9235(16) 0.046(2) Uani 0.5 1 d D U P C -2
H49C H 0.705675 0.562050 0.958990 0.056 Uiso 0.5 1 calc R U P C -2
H49D H 0.808530 0.527196 0.927360 0.056 Uiso 0.5 1 calc R U P C -2
C50A C 0.7385(15) 0.6760(13) 0.9030(6) 0.064(4) Uani 0.5 1 d D . P C -2
H50C H 0.666171 0.719354 0.900635 0.077 Uiso 0.5 1 calc R U P C -2
H50D H 0.766454 0.684725 0.867084 0.077 Uiso 0.5 1 calc R U P C -2
C51A C 0.8089(19) 0.7051(16) 0.9405(8) 0.102(7) Uani 0.5 1 d D . P C -2
H51C H 0.790942 0.682362 0.977638 0.122 Uiso 0.5 1 calc R U P C -2
H51D H 0.883715 0.672231 0.936837 0.122 Uiso 0.5 1 calc R U P C -2
C52A C 0.794(2) 0.8166(17) 0.9278(11) 0.135(10) Uani 0.5 1 d D . P C -2
H52D H 0.839428 0.833533 0.952039 0.202 Uiso 0.5 1 calc R U P C -2
H52E H 0.812887 0.838902 0.891238 0.202 Uiso 0.5 1 calc R U P C -2
H52F H 0.720243 0.849019 0.931982 0.202 Uiso 0.5 1 calc R U P C -2
C53A C 0.6631(10) 0.4330(9) 0.9137(5) 0.040(2) Uani 0.5 1 d D U P C -2
H53C H 0.615489 0.412436 0.891726 0.048 Uiso 0.5 1 calc R U P C -2
H53D H 0.628714 0.437490 0.947604 0.048 Uiso 0.5 1 calc R U P C -2
C54A C 0.7628(11) 0.3515(10) 0.9259(6) 0.057(3) Uani 0.5 1 d D U P C -2
H54C H 0.809564 0.365654 0.951117 0.068 Uiso 0.5 1 calc R U P C -2
H54D H 0.800718 0.345514 0.893066 0.068 Uiso 0.5 1 calc R U P C -2
C55A C 0.7310(13) 0.2537(11) 0.9507(11) 0.101(7) Uani 0.5 1 d D U P C -2
H55C H 0.696765 0.258384 0.984574 0.122 Uiso 0.5 1 calc R U P C -2
H55D H 0.680695 0.241825 0.926311 0.122 Uiso 0.5 1 calc R U P C -2
C56A C 0.8300(13) 0.1704(12) 0.9599(9) 0.084(7) Uani 0.5 1 d D U P C -2
H56D H 0.812132 0.108116 0.975511 0.126 Uiso 0.5 1 calc R U P C -2
H56E H 0.863073 0.166307 0.926143 0.126 Uiso 0.5 1 calc R U P C -2
H56F H 0.879082 0.182804 0.984187 0.126 Uiso 0.5 1 calc R U P C -2
O37 O -0.0030(3) 0.6868(3) 0.50316(19) 0.0360(9) Uani 1 1 d . . . . .
H37 H 0.004(8) 0.699(7) 0.531(4) 0.08(3) Uiso 1 1 d . . . . .
C57 C -0.0501(6) 0.7792(5) 0.4694(3) 0.0445(15) Uani 1 1 d . . . . .
H57A H -0.068406 0.769472 0.434793 0.067 Uiso 1 1 calc R U . . .
H57B H -0.000512 0.820992 0.464901 0.067 Uiso 1 1 calc R U . . .
H57C H -0.114053 0.811163 0.484964 0.067 Uiso 1 1 calc R U . . .
O38 O 0.0849(7) 0.7189(9) 0.8534(3) 0.147(5) Uani 1 1 d D . . . .
H38 H 0.127759 0.700770 0.830562 0.220 Uiso 0.688(19) 1 d R U P D 1
H38C H 0.027909 0.715920 0.839402 0.220 Uiso 0.312(19) 1 d R U P D 2
C58 C 0.1233(10) 0.6648(10) 0.9013(4) 0.106(5) Uani 1 1 d D . . . .
H58A H 0.177595 0.606345 0.897354 0.159 Uiso 1 1 calc R U . . .
H58B H 0.066281 0.644149 0.921761 0.159 Uiso 1 1 calc R U . . .
H58C H 0.154290 0.704277 0.919774 0.159 Uiso 1 1 calc R U . . .
O39 O -0.1019(8) 0.7090(6) 0.8079(4) 0.067(3) Uani 0.688(19) 1 d D U P D 1
H39 H -0.044696 0.711783 0.821673 0.101 Uiso 0.688(19) 1 d R U P D 1
C59 C -0.0833(18) 0.6653(17) 0.7641(6) 0.040(4) Uani 0.688(19) 1 d D U P D 1
H59A H -0.034043 0.694353 0.741117 0.061 Uiso 0.688(19) 1 calc R U P D 1
H59B H -0.149965 0.676905 0.744092 0.061 Uiso 0.688(19) 1 calc R U P D 1
H59C H -0.053060 0.594060 0.776475 0.061 Uiso 0.688(19) 1 calc R U P D 1
O39A O -0.0247(17) 0.7032(14) 0.7918(8) 0.062(6) Uani 0.312(19) 1 d D U P D 2
H39C H 0.022169 0.731239 0.779264 0.093 Uiso 0.312(19) 1 calc R U P D 2
C59A C -0.069(5) 0.673(4) 0.7523(14) 0.039(4) Uani 0.312(19) 1 d D U P D 2
H59D H -0.039078 0.696548 0.718366 0.059 Uiso 0.312(19) 1 calc R U P D 2
H59E H -0.145246 0.700925 0.749889 0.059 Uiso 0.312(19) 1 calc R U P D 2
H59F H -0.053125 0.601015 0.760514 0.059 Uiso 0.312(19) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
W2 O2 1.727(3) . ?
W2 O11 2.237(3) . ?
W2 O15 1.919(3) . ?
W2 O18 1.919(3) . ?
W2 O19 1.758(3) . ?
W2 O35 2.319(3) . ?
W3 O3 1.727(4) . ?
W3 O12 2.236(3) . ?
W3 O15 1.925(3) . ?
W3 O16 1.911(3) . ?
W3 O20 1.758(3) . ?
W3 O35 2.326(3) . ?
W4 O4 1.717(4) . ?
W4 O13 2.217(3) . ?
W4 O16 1.918(3) . ?
W4 O17 1.913(4) . ?
W4 O21 1.768(3) . ?
W4 O35 2.365(3) . ?
W5 O5 1.717(4) . ?
W5 O14 2.225(3) . ?
W5 O17 1.917(3) . ?
W5 O18 1.923(3) . ?
W5 O22 1.774(3) . ?
W5 O35 2.353(3) . ?
W7 O7 1.719(4) . ?
W7 O23 2.229(3) . ?
W7 O27 1.916(4) . ?
W7 O30 1.909(4) . ?
W7 O31 1.768(3) . ?
W7 O36 2.344(3) . ?
W8 O8 1.717(4) . ?
W8 O24 2.218(4) . ?
W8 O27 1.924(4) . ?
W8 O28 1.915(4) . ?
W8 O32 1.770(3) . ?
W8 O36 2.324(4) . ?
W9 O9 1.713(4) . ?
W9 O25 2.225(4) . ?
W9 O28 1.923(4) . ?
W9 O29 1.914(4) . ?
W9 O33 1.769(3) . ?
W9 O36 2.349(3) . ?
W10 O10 1.718(4) . ?
W10 O26 2.229(3) . ?
W10 O29 1.913(4) . ?
W10 O30 1.918(4) . ?
W10 O34 1.768(3) . ?
W10 O36 2.357(4) . ?
Ce1 O19 2.493(3) . ?
Ce1 O20 2.503(3) . ?
Ce1 O21 2.470(3) . ?
Ce1 O22 2.514(3) . ?
Ce1 O31 2.474(3) . ?
Ce1 O32 2.482(3) . ?
Ce1 O33 2.472(3) . ?
Ce1 O34 2.460(3) . ?
Mo1 O11 2.005(3) . ?
Mo1 O12 1.994(4) . ?
Mo1 O13 2.016(4) . ?
Mo1 O14 1.997(4) . ?
Mo1 O35 2.133(3) . ?
Mo1 N1 1.769(4) . ?
Mo6 O23 2.003(4) . ?
Mo6 O24 2.021(4) . ?
Mo6 O25 2.009(4) . ?
Mo6 O26 1.986(4) . ?
Mo6 O36 2.130(3) . ?
Mo6 N2 1.771(5) . ?
O1 N1 1.204(6) . ?
O6 N2 1.198(6) . ?
O11 C1 1.412(8) . ?
O11 C1A 1.418(14) . ?
O12 C2 1.416(6) . ?
O13 C3 1.434(6) . ?
O14 C4 1.434(6) . ?
O23 C5 1.413(7) . ?
O24 C6 1.439(10) . ?
O24 C6A 1.415(12) . ?
O25 C7 1.426(7) . ?
O26 C8 1.425(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
N3 C9 1.518(6) . ?
N3 C13 1.523(6) . ?
N3 C17 1.510(6) . ?
N3 C21 1.525(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.510(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.518(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.522(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.521(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.518(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.526(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.530(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.531(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.518(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.517(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.530(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.520(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N4 C25 1.526(8) . ?
N4 C29 1.512(9) . ?
N4 C33 1.520(8) . ?
N4 C37 1.532(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.518(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.519(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.508(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.529(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.508(10) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.519(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.529(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.521(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.516(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.528(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.515(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.347(18) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N5 C45 1.524(12) . ?
N5 C41 1.519(12) . ?
N5 C49 1.511(15) . ?
N5 C53 1.514(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.520(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.520(13) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.502(14) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.517(7) . ?
C41 N5A 1.521(17) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.526(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.525(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.508(16) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.540(14) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.499(15) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.510(12) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.536(14) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.505(16) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
N5A C45A 1.520(18) . ?
N5A C49A 1.55(2) . ?
N5A C53A 1.497(19) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C45A C46A 1.502(12) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C46A C47A 1.523(15) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C47A C48A 1.498(15) . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A C50A 1.511(16) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C50A C51A 1.542(13) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.524(16) . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C54A 1.503(13) . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C54A C55A 1.563(15) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C55A C56A 1.510(14) . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
O37 H37 0.79(10) . ?
O37 C57 1.412(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
O38 H38 0.8502 . ?
O38 H38C 0.8501 . ?
O38 C58 1.337(11) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
O39 H39 0.8500 . ?
O39 C59 1.408(13) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O39A H39C 0.8400 . ?
O39A C59A 1.382(18) . ?
C59A H59D 0.9800 . ?
C59A H59E 0.9800 . ?
C59A H59F 0.9800 . ?

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
O2 W2 O11 91.06(15) . . ?
O2 W2 O15 101.76(16) . . ?
O2 W2 O18 103.65(16) . . ?
O2 W2 O19 105.56(16) . . ?
O2 W2 O35 163.09(14) . . ?
O11 W2 O35 72.06(12) . . ?
O15 W2 O11 80.01(14) . . ?
O15 W2 O18 147.66(14) . . ?
O15 W2 O35 74.85(13) . . ?
O18 W2 O11 79.85(14) . . ?
O18 W2 O35 75.01(13) . . ?
O19 W2 O11 163.38(14) . . ?
O19 W2 O15 96.25(14) . . ?
O19 W2 O18 95.86(14) . . ?
O19 W2 O35 91.32(13) . . ?
O3 W3 O12 91.14(15) . . ?
O3 W3 O15 102.27(16) . . ?
O3 W3 O16 103.24(16) . . ?
O3 W3 O20 105.29(16) . . ?
O3 W3 O35 163.08(15) . . ?
O12 W3 O35 71.97(12) . . ?
O15 W3 O12 80.23(14) . . ?
O15 W3 O35 74.57(13) . . ?
O16 W3 O12 80.44(14) . . ?
O16 W3 O15 148.10(14) . . ?
O16 W3 O35 75.44(13) . . ?
O20 W3 O12 163.56(14) . . ?
O20 W3 O15 95.12(15) . . ?
O20 W3 O16 96.31(15) . . ?
O20 W3 O35 91.59(13) . . ?
O4 W4 O13 92.52(16) . . ?
O4 W4 O16 102.84(17) . . ?
O4 W4 O17 103.81(17) . . ?
O4 W4 O21 105.47(17) . . ?
O4 W4 O35 164.32(15) . . ?
O13 W4 O35 71.82(12) . . ?
O16 W4 O13 80.51(14) . . ?
O16 W4 O35 74.36(13) . . ?
O17 W4 O13 79.63(14) . . ?
O17 W4 O16 147.24(14) . . ?
O17 W4 O35 74.81(13) . . ?
O21 W4 O13 162.01(14) . . ?
O21 W4 O16 95.62(15) . . ?
O21 W4 O17 95.29(15) . . ?
O21 W4 O35 90.20(13) . . ?
O5 W5 O14 91.35(16) . . ?
O5 W5 O17 103.04(17) . . ?
O5 W5 O18 103.22(16) . . ?
O5 W5 O22 105.28(17) . . ?
O5 W5 O35 163.11(15) . . ?
O14 W5 O35 71.76(12) . . ?
O17 W5 O14 80.15(14) . . ?
O17 W5 O18 147.31(15) . . ?
O17 W5 O35 75.05(13) . . ?
O18 W5 O14 80.12(14) . . ?
O18 W5 O35 74.15(13) . . ?
O22 W5 O14 163.37(14) . . ?
O22 W5 O17 95.93(15) . . ?
O22 W5 O18 95.59(15) . . ?
O22 W5 O35 91.60(13) . . ?
O7 W7 O23 91.42(16) . . ?
O7 W7 O27 102.82(17) . . ?
O7 W7 O30 103.64(17) . . ?
O7 W7 O31 105.87(17) . . ?
O7 W7 O36 163.52(15) . . ?
O23 W7 O36 72.10(12) . . ?
O27 W7 O23 80.18(15) . . ?
O27 W7 O36 74.77(14) . . ?
O30 W7 O23 80.14(14) . . ?
O30 W7 O27 147.21(15) . . ?
O30 W7 O36 74.34(14) . . ?
O31 W7 O23 162.70(15) . . ?
O31 W7 O27 95.38(15) . . ?
O31 W7 O30 95.67(15) . . ?
O31 W7 O36 90.60(13) . . ?
O8 W8 O24 91.60(17) . . ?
O8 W8 O27 102.36(18) . . ?
O8 W8 O28 103.04(18) . . ?
O8 W8 O32 105.67(18) . . ?
O8 W8 O36 163.51(16) . . ?
O24 W8 O36 71.92(13) . . ?
O27 W8 O24 80.62(15) . . ?
O27 W8 O36 75.14(14) . . ?
O28 W8 O24 80.32(15) . . ?
O28 W8 O27 148.47(16) . . ?
O28 W8 O36 75.17(14) . . ?
O32 W8 O24 162.72(15) . . ?
O32 W8 O27 94.87(15) . . ?
O32 W8 O28 95.93(16) . . ?
O32 W8 O36 90.81(14) . . ?
O9 W9 O25 91.57(17) . . ?
O9 W9 O28 103.00(18) . . ?
O9 W9 O29 103.34(18) . . ?
O9 W9 O33 105.55(18) . . ?
O9 W9 O36 163.11(16) . . ?
O25 W9 O36 71.54(13) . . ?
O28 W9 O25 79.76(15) . . ?
O28 W9 O36 74.42(14) . . ?
O29 W9 O25 79.87(14) . . ?
O29 W9 O28 146.93(15) . . ?
O29 W9 O36 74.54(14) . . ?
O33 W9 O25 162.87(15) . . ?
O33 W9 O28 95.68(16) . . ?
O33 W9 O29 96.17(16) . . ?
O33 W9 O36 91.34(14) . . ?
O10 W10 O26 92.25(15) . . ?
O10 W10 O29 103.45(17) . . ?
O10 W10 O30 104.07(17) . . ?
O10 W10 O34 104.70(16) . . ?
O10 W10 O36 164.32(14) . . ?
O26 W10 O36 72.07(13) . . ?
O29 W10 O26 79.88(14) . . ?
O29 W10 O30 146.25(15) . . ?
O29 W10 O36 74.34(13) . . ?
O30 W10 O26 79.90(14) . . ?
O30 W10 O36 73.86(13) . . ?
O34 W10 O26 163.05(15) . . ?
O34 W10 O29 95.73(15) . . ?
O34 W10 O30 95.81(15) . . ?
O34 W10 O36 90.98(14) . . ?
O19 Ce1 O20 70.69(11) . . ?
O19 Ce1 O22 70.98(11) . . ?
O20 Ce1 O22 110.96(11) . . ?
O21 Ce1 O19 110.23(11) . . ?
O21 Ce1 O20 71.72(11) . . ?
O21 Ce1 O22 70.97(11) . . ?
O21 Ce1 O31 80.33(11) . . ?
O21 Ce1 O32 81.57(11) . . ?
O21 Ce1 O33 143.36(12) . . ?
O31 Ce1 O19 142.43(11) . . ?
O31 Ce1 O20 79.56(11) . . ?
O31 Ce1 O22 143.47(11) . . ?
O31 Ce1 O32 71.36(11) . . ?
O32 Ce1 O19 144.22(11) . . ?
O32 Ce1 O20 143.30(11) . . ?
O32 Ce1 O22 82.26(11) . . ?
O33 Ce1 O19 81.48(11) . . ?
O33 Ce1 O20 142.74(12) . . ?
O33 Ce1 O22 81.32(11) . . ?
O33 Ce1 O31 112.00(11) . . ?
O33 Ce1 O32 71.13(12) . . ?
O34 Ce1 O19 80.26(11) . . ?
O34 Ce1 O20 78.32(11) . . ?
O34 Ce1 O21 141.95(11) . . ?
O34 Ce1 O22 143.75(11) . . ?
O34 Ce1 O31 71.51(11) . . ?
O34 Ce1 O32 111.72(11) . . ?
O34 Ce1 O33 72.84(12) . . ?
O11 Mo1 O13 161.46(13) . . ?
O11 Mo1 O35 80.68(13) . . ?
O12 Mo1 O11 89.05(15) . . ?
O12 Mo1 O13 88.61(15) . . ?
O12 Mo1 O14 161.96(14) . . ?
O12 Mo1 O35 80.96(13) . . ?
O13 Mo1 O35 80.79(13) . . ?
O14 Mo1 O11 88.79(15) . . ?
O14 Mo1 O13 87.77(15) . . ?
O14 Mo1 O35 81.01(13) . . ?
N1 Mo1 O11 101.32(18) . . ?
N1 Mo1 O12 98.76(19) . . ?
N1 Mo1 O13 97.22(18) . . ?
N1 Mo1 O14 99.23(19) . . ?
N1 Mo1 O35 177.99(18) . . ?
O23 Mo6 O24 87.14(16) . . ?
O23 Mo6 O25 161.67(14) . . ?
O23 Mo6 O36 81.27(13) . . ?
O24 Mo6 O36 79.96(14) . . ?
O25 Mo6 O24 87.94(16) . . ?
O25 Mo6 O36 80.49(13) . . ?
O26 Mo6 O23 90.83(16) . . ?
O26 Mo6 O24 161.85(14) . . ?
O26 Mo6 O25 88.37(16) . . ?
O26 Mo6 O36 81.90(14) . . ?
N2 Mo6 O23 99.7(2) . . ?
N2 Mo6 O24 97.7(2) . . ?
N2 Mo6 O25 98.4(2) . . ?
N2 Mo6 O26 100.5(2) . . ?
N2 Mo6 O36 177.4(2) . . ?
Mo1 O11 W2 107.14(14) . . ?
C1 O11 W2 120.3(5) . . ?
C1 O11 Mo1 125.9(5) . . ?
C1A O11 W2 122.4(9) . . ?
C1A O11 Mo1 129.2(9) . . ?
Mo1 O12 W3 107.37(15) . . ?
C2 O12 W3 124.4(3) . . ?
C2 O12 Mo1 127.6(3) . . ?
Mo1 O13 W4 108.16(14) . . ?
C3 O13 W4 120.9(3) . . ?
C3 O13 Mo1 123.3(3) . . ?
Mo1 O14 W5 108.04(15) . . ?
C4 O14 W5 120.8(3) . . ?
C4 O14 Mo1 123.3(3) . . ?
W2 O15 W3 115.94(16) . . ?
W3 O16 W4 116.89(17) . . ?
W4 O17 W5 117.12(17) . . ?
W2 O18 W5 116.57(16) . . ?
W2 O19 Ce1 133.21(16) . . ?
W3 O20 Ce1 132.70(16) . . ?
W4 O21 Ce1 134.38(17) . . ?
W5 O22 Ce1 131.98(17) . . ?
Mo6 O23 W7 107.32(15) . . ?
C5 O23 W7 121.7(4) . . ?
C5 O23 Mo6 125.1(4) . . ?
Mo6 O24 W8 107.70(15) . . ?
C6 O24 W8 125.1(6) . . ?
C6 O24 Mo6 127.2(6) . . ?
C6A O24 W8 116.3(10) . . ?
C6A O24 Mo6 124.3(10) . . ?
Mo6 O25 W9 108.10(15) . . ?
C7 O25 W9 120.4(4) . . ?
C7 O25 Mo6 126.4(4) . . ?
Mo6 O26 W10 107.52(15) . . ?
C8 O26 W10 121.0(3) . . ?
C8 O26 Mo6 124.9(4) . . ?
W7 O27 W8 116.48(18) . . ?
W8 O28 W9 116.31(18) . . ?
W10 O29 W9 117.66(18) . . ?
W7 O30 W10 117.73(17) . . ?
W7 O31 Ce1 133.01(17) . . ?
W8 O32 Ce1 132.66(18) . . ?
W9 O33 Ce1 132.15(17) . . ?
W10 O34 Ce1 132.74(17) . . ?
W2 O35 W3 89.09(11) . . ?
W2 O35 W4 160.64(15) . . ?
W2 O35 W5 88.79(11) . . ?
W3 O35 W4 88.12(11) . . ?
W3 O35 W5 161.08(15) . . ?
W5 O35 W4 87.68(11) . . ?
Mo1 O35 W2 100.12(12) . . ?
Mo1 O35 W3 99.70(13) . . ?
Mo1 O35 W4 99.23(12) . . ?
Mo1 O35 W5 99.18(12) . . ?
W7 O36 W9 160.87(15) . . ?
W7 O36 W10 88.32(11) . . ?
W8 O36 W7 88.76(12) . . ?
W8 O36 W9 88.50(12) . . ?
W8 O36 W10 161.08(15) . . ?
W9 O36 W10 88.16(12) . . ?
Mo6 O36 W7 99.26(13) . . ?
Mo6 O36 W8 100.42(13) . . ?
Mo6 O36 W9 99.86(13) . . ?
Mo6 O36 W10 98.50(14) . . ?
O1 N1 Mo1 177.8(5) . . ?
O6 N2 Mo6 178.1(5) . . ?
O12 C2 H2A 109.5 . . ?
O12 C2 H2B 109.5 . . ?
O12 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O13 C3 H3A 109.5 . . ?
O13 C3 H3B 109.5 . . ?
O13 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O14 C4 H4A 109.5 . . ?
O14 C4 H4B 109.5 . . ?
O14 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O23 C5 H5A 109.5 . . ?
O23 C5 H5B 109.5 . . ?
O23 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O25 C7 H7A 109.5 . . ?
O25 C7 H7B 109.5 . . ?
O25 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O26 C8 H8A 109.5 . . ?
O26 C8 H8B 109.5 . . ?
O26 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O11 C1 H1A 109.5 . . ?
O11 C1 H1B 109.5 . . ?
O11 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O24 C6 H6A 109.5 . . ?
O24 C6 H6B 109.5 . . ?
O24 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O11 C1A H1AA 109.5 . . ?
O11 C1A H1AB 109.5 . . ?
O11 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O24 C6A H6AA 109.5 . . ?
O24 C6A H6AB 109.5 . . ?
O24 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C9 N3 C13 111.0(4) . . ?
C9 N3 C21 108.4(4) . . ?
C13 N3 C21 108.6(4) . . ?
C17 N3 C9 109.2(4) . . ?
C17 N3 C13 108.4(4) . . ?
C17 N3 C21 111.3(4) . . ?
N3 C9 H9A 108.3 . . ?
N3 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 N3 115.8(4) . . ?
C10 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 C11 110.6(4) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C10 C11 C12 111.7(5) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13A 108.1 . . ?
N3 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C14 C13 N3 116.6(4) . . ?
C14 C13 H13A 108.1 . . ?
C14 C13 H13B 108.1 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 C13 109.3(4) . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C14 C15 C16 112.3(5) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 108.1 . . ?
N3 C17 H17B 108.1 . . ?
N3 C17 C18 116.8(4) . . ?
H17A C17 H17B 107.3 . . ?
C18 C17 H17A 108.1 . . ?
C18 C17 H17B 108.1 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
C17 C18 C19 109.9(4) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
C18 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C18 112.9(5) . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21A 108.2 . . ?
N3 C21 H21B 108.2 . . ?
H21A C21 H21B 107.3 . . ?
C22 C21 N3 116.4(4) . . ?
C22 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
C21 C22 H22A 110.1 . . ?
C21 C22 H22B 110.1 . . ?
C21 C22 C23 108.0(4) . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 C22 112.4(4) . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 N4 C37 111.5(6) . . ?
C29 N4 C25 111.4(5) . . ?
C29 N4 C33 111.4(6) . . ?
C29 N4 C37 105.8(5) . . ?
C33 N4 C25 105.7(5) . . ?
C33 N4 C37 111.3(5) . . ?
N4 C25 H25A 108.4 . . ?
N4 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 N4 115.5(6) . . ?
C26 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C25 C26 C27 110.1(7) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C26 C27 H27A 108.8 . . ?
C26 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 C26 113.6(8) . . ?
C28 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 H29A 108.4 . . ?
N4 C29 H29B 108.4 . . ?
N4 C29 C30 115.4(5) . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 C29 109.9(5) . . ?
C31 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
C30 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C30 C31 C32 113.0(6) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 H33A 108.4 . . ?
N4 C33 H33B 108.4 . . ?
N4 C33 C34 115.5(5) . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 C33 110.4(5) . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C34 C35 H35A 108.8 . . ?
C34 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 C34 113.7(6) . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 H37A 108.6 . . ?
N4 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 N4 114.7(6) . . ?
C38 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
C37 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 C37 111.2(9) . . ?
C39 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C38 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 C38 112.2(14) . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 N5 C45 111.7(9) . . ?
C49 N5 C45 106.4(13) . . ?
C49 N5 C41 110(2) . . ?
C49 N5 C53 112.3(14) . . ?
C53 N5 C45 109.2(11) . . ?
C53 N5 C41 107.3(9) . . ?
N5 C45 H45A 108.3 . . ?
N5 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
C46 C45 N5 115.8(9) . . ?
C46 C45 H45A 108.3 . . ?
C46 C45 H45B 108.3 . . ?
C45 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
H46A C46 H46B 108.2 . . ?
C47 C46 C45 110.1(11) . . ?
C47 C46 H46A 109.6 . . ?
C47 C46 H46B 109.6 . . ?
C46 C47 H47A 108.3 . . ?
C46 C47 H47B 108.3 . . ?
H47A C47 H47B 107.4 . . ?
C48 C47 C46 115.8(15) . . ?
C48 C47 H47A 108.3 . . ?
C48 C47 H47B 108.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N5 C41 H41C 108.1 . . ?
N5 C41 H41D 108.1 . . ?
H41C C41 H41D 107.3 . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 N5 116.7(7) . . ?
C42 C41 H41C 108.1 . . ?
C42 C41 H41D 108.1 . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
C42 C41 N5A 112.6(7) . . ?
N5A C41 H41A 109.1 . . ?
N5A C41 H41B 109.1 . . ?
C41 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
C41 C42 C43 110.3(5) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
C42 C43 H43A 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 C42 111.4(5) . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C49 H49A 108.3 . . ?
N5 C49 H49B 108.3 . . ?
H49A C49 H49B 107.4 . . ?
C50 C49 N5 116.1(17) . . ?
C50 C49 H49A 108.3 . . ?
C50 C49 H49B 108.3 . . ?
C49 C50 H50A 109.9 . . ?
C49 C50 H50B 109.9 . . ?
C49 C50 C51 109.0(13) . . ?
H50A C50 H50B 108.3 . . ?
C51 C50 H50A 109.9 . . ?
C51 C50 H50B 109.9 . . ?
C50 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 C50 111.5(14) . . ?
C52 C51 H51A 109.3 . . ?
C52 C51 H51B 109.3 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N5 C53 H53A 108.2 . . ?
N5 C53 H53B 108.2 . . ?
H53A C53 H53B 107.3 . . ?
C54 C53 N5 116.4(11) . . ?
C54 C53 H53A 108.2 . . ?
C54 C53 H53B 108.2 . . ?
C53 C54 H54A 109.8 . . ?
C53 C54 H54B 109.8 . . ?
C53 C54 C55 109.3(11) . . ?
H54A C54 H54B 108.3 . . ?
C55 C54 H54A 109.8 . . ?
C55 C54 H54B 109.8 . . ?
C54 C55 H55A 109.7 . . ?
C54 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
C56 C55 C54 110.0(15) . . ?
C56 C55 H55A 109.7 . . ?
C56 C55 H55B 109.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C41 N5A C49A 107.0(19) . . ?
C45A N5A C41 107.1(10) . . ?
C45A N5A C49A 112.7(13) . . ?
C53A N5A C41 113.0(11) . . ?
C53A N5A C45A 110.1(12) . . ?
C53A N5A C49A 107.0(14) . . ?
N5A C45A H45C 108.3 . . ?
N5A C45A H45D 108.3 . . ?
H45C C45A H45D 107.4 . . ?
C46A C45A N5A 116.0(11) . . ?
C46A C45A H45C 108.3 . . ?
C46A C45A H45D 108.3 . . ?
C45A C46A H46C 109.5 . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A C47A 110.6(12) . . ?
H46C C46A H46D 108.1 . . ?
C47A C46A H46C 109.5 . . ?
C47A C46A H46D 109.5 . . ?
C46A C47A H47C 108.2 . . ?
C46A C47A H47D 108.2 . . ?
H47C C47A H47D 107.4 . . ?
C48A C47A C46A 116.3(19) . . ?
C48A C47A H47C 108.2 . . ?
C48A C47A H47D 108.2 . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
N5A C49A H49C 109.1 . . ?
N5A C49A H49D 109.1 . . ?
H49C C49A H49D 107.9 . . ?
C50A C49A N5A 112(2) . . ?
C50A C49A H49C 109.1 . . ?
C50A C49A H49D 109.1 . . ?
C49A C50A H50C 109.7 . . ?
C49A C50A H50D 109.7 . . ?
C49A C50A C51A 109.9(14) . . ?
H50C C50A H50D 108.2 . . ?
C51A C50A H50C 109.7 . . ?
C51A C50A H50D 109.7 . . ?
C50A C51A H51C 109.5 . . ?
C50A C51A H51D 109.5 . . ?
H51C C51A H51D 108.1 . . ?
C52A C51A C50A 110.7(14) . . ?
C52A C51A H51C 109.5 . . ?
C52A C51A H51D 109.5 . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
N5A C53A H53C 107.5 . . ?
N5A C53A H53D 107.5 . . ?
N5A C53A C54A 119.2(12) . . ?
H53C C53A H53D 107.0 . . ?
C54A C53A H53C 107.5 . . ?
C54A C53A H53D 107.5 . . ?
C53A C54A H54C 110.2 . . ?
C53A C54A H54D 110.2 . . ?
C53A C54A C55A 107.5(11) . . ?
H54C C54A H54D 108.5 . . ?
C55A C54A H54C 110.2 . . ?
C55A C54A H54D 110.2 . . ?
C54A C55A H55C 110.1 . . ?
C54A C55A H55D 110.1 . . ?
H55C C55A H55D 108.4 . . ?
C56A C55A C54A 107.9(13) . . ?
C56A C55A H55C 110.1 . . ?
C56A C55A H55D 110.1 . . ?
C55A C56A H56D 109.5 . . ?
C55A C56A H56E 109.5 . . ?
C55A C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C57 O37 H37 105(7) . . ?
O37 C57 H57A 109.5 . . ?
O37 C57 H57B 109.5 . . ?
O37 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 O38 H38 108.2 . . ?
C58 O38 H38C 122.9 . . ?
O38 C58 H58A 109.5 . . ?
O38 C58 H58B 109.5 . . ?
O38 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C59 O39 H39 111.4 . . ?
O39 C59 H59A 109.5 . . ?
O39 C59 H59B 109.5 . . ?
O39 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C59A O39A H39C 109.5 . . ?
O39A C59A H59D 109.5 . . ?
O39A C59A H59E 109.5 . . ?
O39A C59A H59F 109.5 . . ?
H59D C59A H59E 109.5 . . ?
H59D C59A H59F 109.5 . . ?
H59E C59A H59F 109.5 . . ?

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
O37 H37 O2 0.79(10) 2.07(10) 2.839(6) 167(10) . yes
O38 H38 O22 0.85 2.02 2.828(9) 159.5 . yes
O38 H38C O39A 0.85 1.49 2.25(2) 146.5 . yes
O39 H39 O38 0.85 1.93 2.784(14) 179.5 . yes
O39A H39C O22 0.84 2.58 3.30(2) 145.3 . 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
O2 W2 O19 Ce1 178.7(2) . . . . ?
O3 W3 O20 Ce1 179.0(2) . . . . ?
O4 W4 O21 Ce1 -178.7(2) . . . . ?
O5 W5 O22 Ce1 -179.4(2) . . . . ?
O7 W7 O31 Ce1 -179.9(2) . . . . ?
O8 W8 O32 Ce1 179.8(2) . . . . ?
O9 W9 O33 Ce1 -178.4(2) . . . . ?
O10 W10 O34 Ce1 179.0(2) . . . . ?
O11 W2 O19 Ce1 -1.3(6) . . . . ?
O12 W3 O20 Ce1 -4.1(7) . . . . ?
O13 W4 O21 Ce1 2.9(6) . . . . ?
O14 W5 O22 Ce1 1.2(7) . . . . ?
O15 W2 O19 Ce1 74.6(2) . . . . ?
O15 W3 O20 Ce1 -76.8(2) . . . . ?
O16 W3 O20 Ce1 73.4(2) . . . . ?
O16 W4 O21 Ce1 -73.7(2) . . . . ?
O17 W4 O21 Ce1 75.4(2) . . . . ?
O17 W5 O22 Ce1 -74.1(2) . . . . ?
O18 W2 O19 Ce1 -75.3(2) . . . . ?
O18 W5 O22 Ce1 75.2(2) . . . . ?
O23 W7 O31 Ce1 -0.8(7) . . . . ?
O24 W8 O32 Ce1 1.6(7) . . . . ?
O25 W9 O33 Ce1 2.9(7) . . . . ?
O26 W10 O34 Ce1 -0.4(7) . . . . ?
O27 W7 O31 Ce1 -75.0(2) . . . . ?
O27 W8 O32 Ce1 75.5(2) . . . . ?
O28 W8 O32 Ce1 -74.8(2) . . . . ?
O28 W9 O33 Ce1 76.4(2) . . . . ?
O29 W9 O33 Ce1 -72.6(2) . . . . ?
O29 W10 O34 Ce1 73.5(2) . . . . ?
O30 W7 O31 Ce1 74.1(2) . . . . ?
O30 W10 O34 Ce1 -74.7(2) . . . . ?
O35 W2 O19 Ce1 -0.3(2) . . . . ?
O35 W3 O20 Ce1 -2.1(2) . . . . ?
O35 W4 O21 Ce1 0.6(2) . . . . ?
O35 W5 O22 Ce1 1.0(2) . . . . ?
O36 W7 O31 Ce1 -0.2(2) . . . . ?
O36 W8 O32 Ce1 0.4(2) . . . . ?
O36 W9 O33 Ce1 2.0(2) . . . . ?
O36 W10 O34 Ce1 -0.9(2) . . . . ?
N3 C9 C10 C11 176.9(4) . . . . ?
N3 C13 C14 C15 -177.3(4) . . . . ?
N3 C17 C18 C19 179.7(4) . . . . ?
N3 C21 C22 C23 -173.2(4) . . . . ?
C9 N3 C13 C14 61.7(5) . . . . ?
C9 N3 C17 C18 -175.5(4) . . . . ?
C9 N3 C21 C22 68.6(5) . . . . ?
C9 C10 C11 C12 177.8(5) . . . . ?
C13 N3 C9 C10 57.1(5) . . . . ?
C13 N3 C17 C18 63.5(5) . . . . ?
C13 N3 C21 C22 -170.8(4) . . . . ?
C13 C14 C15 C16 -169.2(4) . . . . ?
C17 N3 C9 C10 -62.3(5) . . . . ?
C17 N3 C13 C14 -178.4(4) . . . . ?
C17 N3 C21 C22 -51.6(5) . . . . ?
C17 C18 C19 C20 -76.9(6) . . . . ?
C21 N3 C9 C10 176.3(4) . . . . ?
C21 N3 C13 C14 -57.3(5) . . . . ?
C21 N3 C17 C18 -55.9(5) . . . . ?
C21 C22 C23 C24 -178.0(4) . . . . ?
N4 C25 C26 C27 167.6(7) . . . . ?
N4 C29 C30 C31 -173.9(6) . . . . ?
N4 C33 C34 C35 -170.1(6) . . . . ?
N4 C37 C38 C39 -171.9(10) . . . . ?
C25 N4 C29 C30 58.3(8) . . . . ?
C25 N4 C33 C34 178.1(6) . . . . ?
C25 N4 C37 C38 -60.0(10) . . . . ?
C25 C26 C27 C28 61.6(10) . . . . ?
C29 N4 C25 C26 52.8(9) . . . . ?
C29 N4 C33 C34 -60.9(7) . . . . ?
C29 N4 C37 C38 178.8(9) . . . . ?
C29 C30 C31 C32 179.0(7) . . . . ?
C33 N4 C25 C26 173.9(7) . . . . ?
C33 N4 C29 C30 -59.4(7) . . . . ?
C33 N4 C37 C38 57.7(10) . . . . ?
C33 C34 C35 C36 64.2(8) . . . . ?
C37 N4 C25 C26 -65.0(8) . . . . ?
C37 N4 C29 C30 179.5(6) . . . . ?
C37 N4 C33 C34 56.9(8) . . . . ?
C37 C38 C39 C40 75.3(16) . . . . ?
N5 C45 C46 C47 -176.7(15) . . . . ?
N5 C41 C42 C43 -176.9(6) . . . . ?
N5 C49 C50 C51 177(2) . . . . ?
N5 C53 C54 C55 -164.5(17) . . . . ?
C45 N5 C41 C42 -64.0(11) . . . . ?
C45 N5 C49 C50 162(2) . . . . ?
C45 N5 C53 C54 -61(2) . . . . ?
C45 C46 C47 C48 172(4) . . . . ?
C41 N5 C45 C46 -62.7(14) . . . . ?
C41 N5 C49 C50 -77(3) . . . . ?
C41 N5 C53 C54 177.9(15) . . . . ?
C41 C42 C43 C44 178.6(5) . . . . ?
C41 N5A C45A C46A -173.6(11) . . . . ?
C41 N5A C49A C50A 65(2) . . . . ?
C41 N5A C53A C54A 55.0(16) . . . . ?
C42 C41 N5A C45A -70.6(11) . . . . ?
C42 C41 N5A C49A 168.3(11) . . . . ?
C42 C41 N5A C53A 50.8(12) . . . . ?
C49 N5 C45 C46 57.3(19) . . . . ?
C49 N5 C41 C42 178.1(10) . . . . ?
C49 N5 C53 C54 57(3) . . . . ?
C49 C50 C51 C52 166(3) . . . . ?
C53 N5 C45 C46 178.8(10) . . . . ?
C53 N5 C41 C42 55.6(12) . . . . ?
C53 N5 C49 C50 43(3) . . . . ?
C53 C54 C55 C56 -51(3) . . . . ?
N5A C41 C42 C43 166.9(7) . . . . ?
N5A C45A C46A C47A 178.4(16) . . . . ?
N5A C49A C50A C51A -178(2) . . . . ?
N5A C53A C54A C55A -176.2(15) . . . . ?
C45A N5A C49A C50A -53(3) . . . . ?
C45A N5A C53A C54A 174.8(12) . . . . ?
C45A C46A C47A C48A -73(4) . . . . ?
C49A N5A C45A C46A -56(2) . . . . ?
C49A N5A C53A C54A -62(2) . . . . ?
C49A C50A C51A C52A -167(2) . . . . ?
C53A N5A C45A C46A 63.2(16) . . . . ?
C53A N5A C49A C50A -174(2) . . . . ?
C53A C54A C55A C56A 176.6(17) . . . . ?

_olex2_submission_original_sample_id matds33
_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 2.469
_oxdiff_exptl_absorpt_empirical_full_min 0.663
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_matds35
_database_code_depnum_ccdc_archive 'CCDC 2481877'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2025-08-21 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;

_vrf_PLAT971_matds35             
;
PROBLEM: _B Check Calcd Resid. Dens.  0.78Ang From W9 .. 2.54 eA-3 
RESPONSE: This peak is likely due to residual absorption errors,
despite a careful face-indexed absorption correction.
;

_vrf_PLAT972_matds35             
;
PROBLEM: _B Check Calcd Resid. Dens.  0.79Ang From W9 .. -2.98 eA-3 
RESPONSE: This hole is likely due to residual absorption errors,
despite a careful face-indexed absorption correction.
;

_vrf_PLAT301_matds35             
;
PROBLEM: _G Main Residue Disorder ..............(Resd    1) .. 2% 
RESPONSE: Methoxy ligand O13-C3 is modeled as disordered over two
positions (0.74(3):0.26(3)).
;

_vrf_PLAT302_matds35             
;
PROBLEM: _G Anion/Solvent/Minor-Residue Disorder (Resd    2) .. 35% 
         _G Anion/Solvent/Minor-Residue Disorder (Resd  3-5) .. 100% 
RESPONSE: Butyl groups C17-C20 and C21-C24 are modeled as disordered
over two positions each (both 0.61(2):0.39(2)). Tetrabutylammonium
cation N4/C21-C40 is modeled as disordered over two positions
(0.583(8):0.417(8)). The diethyl ether solvent molecule is modeled
as disordered over a crystallographic inversion center (0.50:0.50).
;

_vrf_PLAT860_matds35             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 752 
RESPONSE: Analogous bond lengths and angles among the various
disordered species were restrained to be similar. Anisotropic
displacement parameters for proximal atoms were restrained to
be similar and restrained toward the expected motion relative
to bond direction.
;

_audit_creation_date             2025-05-16
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C8 H24 Ce Mo2 N2 O36 W8, 2(C16 H36 N), 0.5(C4 H10 O), C2 H3 N'
_chemical_formula_sum            'C44 H104 Ce Mo2 N5 O36.50 W8'
_chemical_formula_weight         3090.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
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'
Ce Ce -1.8482 9.6596 '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'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.8546(2)
_cell_length_b                   15.10070(10)
_cell_length_c                   24.2678(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.8090(10)
_cell_angle_gamma                90
_cell_volume                     7999.23(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    76605
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      79.7410
_cell_measurement_theta_min      2.9790
_shelx_estimated_absorpt_T_max   0.293
_shelx_estimated_absorpt_T_min   0.155
_exptl_absorpt_coefficient_mu    28.067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange-blue
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5716
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.058
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            137249
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.763
_diffrn_reflns_theta_min         3.448
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  74.00   0.50    0.43    --   47.28 -85.00-122.00  190
  2  ω    -21.00  74.00   0.50    0.43    --   47.28 -85.00-122.00  190
  3  ω   -163.00 -79.00   0.50    1.74    --  -91.75 -85.00-122.00  168
  4  ω   -163.00 -79.00   0.50    1.74    --  -91.75 -85.00-122.00  168
  5  ω   -118.00 -19.00   0.50    1.74    --  -91.75  85.00  -2.00  198
  6  ω    101.00 178.00   0.50    1.74    --  113.25  85.00  -2.00  154
  7  ω    -14.00  28.00   0.50    0.43    --  -47.28  19.00-150.00   84
  8  ω    -35.00  26.00   0.50    0.43    --  -47.28  38.00 120.00  122
  9  ω    -74.00  25.00   0.50    0.43    --  -47.28  85.00  -2.00  198
 10  ω    -14.00  28.00   0.50    0.43    --  -47.28  19.00   0.00   84
 11  ω    -74.00  25.00   0.50    0.43    --  -47.28  85.00  -2.00  198
 12  ω    -14.00  28.00   0.50    0.43    --  -47.28  19.00 -90.00   84
 13  ω    -14.00  28.00   0.50    0.43    --  -47.28  19.00  90.00   84
 14  ω    -67.00 -19.00   0.50    1.74    --  -91.75  61.00 150.00   96
 15  ω     42.00  79.00   0.50    1.74    --  113.25 -61.00-120.00   74
 16  ω     42.00  79.00   0.50    1.74    --  113.25 -61.00 -60.00   74
 17  ω     97.00 178.00   0.50    1.74    --  113.25  61.00 -60.00  162
 18  ω    101.00 178.00   0.50    1.74    --  113.25  30.00 -90.00  154
 19  ω     42.00 136.00   0.50    1.74    --  113.25 -77.00-180.00  188
 20  ω     42.00  79.00   0.50    1.74    --  113.25 -61.00  60.00   74
 21  ω     42.00 140.00   0.50    1.74    --  113.25 -85.00-122.00  196
 22  ω     41.00 111.00   0.50    1.74    --  113.25   0.00  60.00  140
 23  ω     44.00 111.00   0.50    1.74    --  113.25-125.00-120.00  134
 24  ω     42.00  79.00   0.50    1.74    --  113.25 -61.00 120.00   74
 25  ω     97.00 178.00   0.50    1.74    --  113.25  61.00 -60.00  162
 26  ω     41.00 111.00   0.50    1.74    --  113.25   0.00  60.00  140
 27  ω     42.00  79.00   0.50    1.74    --  113.25 -61.00 -30.00   74
 28  ω     44.00 111.00   0.50    1.74    --  113.25-125.00 -30.00  134
 29  ω     42.00  79.00   0.50    1.74    --  113.25 -61.00   0.00   74
 30  ω    101.00 178.00   0.50    1.74    --  113.25  45.00  90.00  154
 31  ω    101.00 178.00   0.50    1.74    --  113.25  45.00  90.00  154
 32  ω     42.00 106.00   0.50    1.74    --  113.25 -94.00   0.00  128
 33  ω    101.00 178.00   0.50    1.74    --  113.25  45.00 -30.00  154
 34  ω    101.00 178.00   0.50    1.74    --  113.25  45.00 -30.00  154
 35  ω     42.00 136.00   0.50    1.74    --  113.25 -77.00-180.00  188
 36  ω     42.00  79.00   0.50    1.74    --  113.25 -61.00  30.00   74
 37  ω   -119.00 -25.00   0.50    0.43    --  -47.28 -77.00   0.00  188
 38  ω     25.00  52.00   0.50    0.43    --   47.28  77.00 120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0643381000
_diffrn_orient_matrix_UB_12      0.0419811000
_diffrn_orient_matrix_UB_13      -0.0020972000
_diffrn_orient_matrix_UB_21      -0.0253539000
_diffrn_orient_matrix_UB_22      -0.0796814000
_diffrn_orient_matrix_UB_23      -0.0334917000
_diffrn_orient_matrix_UB_31      -0.0142015000
_diffrn_orient_matrix_UB_32      -0.0479239000
_diffrn_orient_matrix_UB_33      0.0539541000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15797
_reflns_number_total             17176
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.136a 64-bit (release 23-08-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         2.446
_refine_diff_density_min         -2.797
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1126
_refine_ls_number_reflns         17176
_refine_ls_number_restraints     752
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²+86.7671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0848
_refine_special_details          
;
Methoxy ligand O13-C3 is modeled as disordered over two positions
(0.74(3):0.26(3)). Butyl groups C17-C20 and C21-C24 are modeled
as disordered over two positions each (both 0.61(2):0.39(2)).
Tetrabutylammonium cation N4/C21-C40 is modeled as disordered over
two positions (0.583(8):0.417(8)). The diethyl ether solvent molecule
is modeled as disordered over a crystallographic inversion center
(0.50:0.50).

Analogous bond lengths and angles among the various
disordered species were restrained to be similar. Anisotropic
displacement parameters for proximal atoms were restrained to
be similar and restrained toward the expected motion relative
to bond direction.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-C25 = N4-C29 = N4-C33 = N4-C37 = N4A-C25A = N4A-C29A = N4A-C33A = N4A-C37A
 1.54 with sigma of 0.01
 C25-C26 = C26-C27 = C27-C28 = C29-C30 = C30-C31 = C31-C32 = C33-C34 = C34-C35
 = C35-C36 = C37-C38 = C38-C39 = C39-C40 = C25A-C26A = C26A-C27A = C27A-C28A =
 C29A-C30A = C30A-C31A = C31A-C32A = C33A-C34A = C34A-C35A = C35A-C36A = C37A-
 C38A = C38A-C39A = C39A-C40A
 1.52 with sigma of 0.02
 O13-C3 \\sim O13-C3A
 with sigma of 0.02
 C25-C29 \\sim C25-C33 \\sim C25-C37 \\sim C29-C33 \\sim C29-C37 \\sim C33-C37
\\sim C25A-C29A \\sim C25A-
 C33A \\sim C25A-C37A \\sim C29A-C33A \\sim C29A-C37A \\sim C33A-C37A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 1.2A
All non-hydrogen atoms have similar U: within 0.4A with sigma of 0.002 and
sigma for terminal atoms of 0.004 within 0.4A
Uanis(C27) \\sim Ueq, Uanis(C27A) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C32) \\sim Ueq, Uanis(C32A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C21, C22A, C23A, C24A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, C25, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36, C37, C38, C39,
  C40, N4A, C29A, C30A, C31A, C32A, C25A, C26A, C27A, C28A, C33A, C34A, C35A,
 C36A, C37A, C38A, C39A, C40A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C41, C42, O37, C43, C44
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C17, C18A, C19A, C20A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C17, C18, C19, C20}
{N4, C29, C30, C31, C32} sigma for 1-2: 0.02, 1-3: 0.04
{N4, C33, C34, C35, C36} sigma for 1-2: 0.02, 1-3: 0.04
{N4, C37, C38, C39, C40} sigma for 1-2: 0.02, 1-3: 0.04
{N4A, C25A, C26A, C27A, C28A} sigma for 1-2: 0.02, 1-3: 0.04
{N4A, C29A, C30A, C31A, C32A} sigma for 1-2: 0.02, 1-3: 0.04
{N4A, C33A, C34A, C35A, C36A} sigma for 1-2: 0.02, 1-3: 0.04
{N4A, C37A, C38A, C39A, C40A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N4, C25, C26, C27, C28}
{C21, C22A, C23A, C24A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C21, C22, C23, C24}
{C44, C43, O37, C42, C41} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C41, C42, O37, C43, C44}
6. Others
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(1)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(1)
 Sof(H17C)=Sof(H17D)=Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C19A)=Sof(H19C)=
 Sof(H19D)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(2)
 Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(2)
 Sof(H21C)=Sof(H21D)=Sof(C22A)=Sof(H22C)=Sof(H22D)=Sof(C23A)=Sof(H23C)=
 Sof(H23D)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(3)
 Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=Sof(H23A)=Sof(H23B)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(3)
 Sof(N4A)=Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=
 Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=
 Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=
 Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C33A)=
 Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=Sof(C35A)=Sof(H35C)=
 Sof(H35D)=Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C37A)=Sof(H37C)=
 Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39C)=Sof(H39D)=
 Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(4)
 Sof(N4)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=
 Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=
 Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39A)=
 Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(4)
 Fixed Sof: C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C42(0.5) H42A(0.5)
 H42B(0.5) O37(0.5) C43(0.5) H43A(0.5) H43B(0.5) C44(0.5) H44A(0.5) H44B(0.5)
 H44C(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C17(H17A,H17B), C17(H17C,H17D), C18(H18A,H18B), C19(H19A,H19B),
  C18A(H18C,H18D), C19A(H19C,H19D), C21(H21A,H21B), C21(H21C,H21D), C22(H22A,
 H22B), C23(H23A,H23B), C22A(H22C,H22D), C23A(H23C,H23D), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
  C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C37(H37A,H37B), C38(H38A,
 H38B), C39(H39A,H39B), C29A(H29C,H29D), C30A(H30C,H30D), C31A(H31C,H31D),
 C25A(H25C,H25D), C26A(H26C,H26D), C27A(H27C,H27D), C33A(H33C,H33D), C34A(H34C,
 H34D), C35A(H35C,H35D), C37A(H37C,H37D), C38A(H38C,H38D), C39A(H39C,H39D),
 C42(H42A,H42B), C43(H43A,H43B)
7.b Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C3A(H3AA,H3AB,H3AC), C28(H28A,H28B,H28C), C32(H32A,H32B,
 H32C), C36(H36A,H36B,H36C), C40(H40A,H40B,H40C), C32A(H32D,H32E,H32F),
 C28A(H28D,H28E,H28F), C36A(H36D,H36E,H36F), C40A(H40D,H40E,H40F), C41(H41A,
 H41B,H41C), C44(H44A,H44B,H44C)
7.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,
 H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C16(H16A,H16B,
 H16C), C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F), C24(H24A,H24B,H24C),
 C24A(H24D,H24E,H24F), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Ce1 Ce 0.25077(2) 0.38916(2) 0.77726(2) 0.02480(8) Uani 1 1 d . . . . .
W2 W 0.08607(2) 0.37689(2) 0.71549(2) 0.03200(7) Uani 1 1 d . . . . .
W3 W 0.11290(2) 0.53694(2) 0.80282(2) 0.03004(7) Uani 1 1 d . . . . .
W4 W 0.14728(2) 0.39289(2) 0.89920(2) 0.03087(7) Uani 1 1 d . . . . .
W5 W 0.12025(2) 0.23238(2) 0.81153(2) 0.03257(8) Uani 1 1 d . . . . .
W7 W 0.35783(2) 0.50195(3) 0.67949(2) 0.04306(9) Uani 1 1 d . . . . .
W8 W 0.36642(2) 0.28663(2) 0.68377(2) 0.03610(8) Uani 1 1 d . . . . .
W9 W 0.40965(2) 0.29485(2) 0.81357(2) 0.03729(8) Uani 1 1 d . . . . .
W10 W 0.40131(2) 0.51057(3) 0.80966(2) 0.04303(9) Uani 1 1 d . . . . .
Mo1 Mo 0.00745(2) 0.38105(4) 0.83294(2) 0.03418(12) Uani 1 1 d . . . . .
Mo6 Mo 0.49294(3) 0.40712(5) 0.72162(3) 0.04446(15) Uani 1 1 d . . . . .
O1 O -0.1231(3) 0.3859(5) 0.8612(3) 0.069(2) Uani 1 1 d . U . . .
O2 O 0.0575(2) 0.3707(5) 0.6491(2) 0.0514(15) Uani 1 1 d . . . . .
O3 O 0.1047(2) 0.6490(4) 0.8025(2) 0.0427(12) Uani 1 1 d . . . . .
O4 O 0.1628(3) 0.3991(4) 0.9687(2) 0.0485(14) Uani 1 1 d . . . . .
O5 O 0.1174(3) 0.1211(4) 0.8158(3) 0.0514(15) Uani 1 1 d . . . . .
O6 O 0.6206(3) 0.4128(6) 0.6864(4) 0.078(2) Uani 1 1 d . . . . .
O7 O 0.3456(3) 0.5780(5) 0.6283(3) 0.069(2) Uani 1 1 d . . . . .
O8 O 0.3602(3) 0.2045(5) 0.6355(3) 0.0585(17) Uani 1 1 d . . . . .
O9 O 0.4353(3) 0.2194(5) 0.8611(3) 0.0628(19) Uani 1 1 d . . . . .
O10 O 0.4193(3) 0.5943(5) 0.8541(3) 0.069(2) Uani 1 1 d . . . . .
O11 O -0.0047(2) 0.3747(4) 0.7508(2) 0.0399(12) Uani 1 1 d . . . . .
O12 O 0.0185(2) 0.5127(3) 0.8257(2) 0.0365(11) Uani 1 1 d . . . . .
O13 O 0.0479(2) 0.3899(4) 0.9090(2) 0.0386(12) Uani 1 1 d D . . . .
O14 O 0.0246(2) 0.2500(3) 0.8326(2) 0.0375(11) Uani 1 1 d . . . . .
O15 O 0.0787(2) 0.5008(3) 0.73195(19) 0.0337(11) Uani 1 1 d . . . . .
O16 O 0.1279(2) 0.5125(3) 0.8802(2) 0.0354(11) Uani 1 1 d . . . . .
O17 O 0.1321(2) 0.2694(3) 0.8869(2) 0.0375(11) Uani 1 1 d . . . . .
O18 O 0.0846(2) 0.2556(4) 0.7398(2) 0.0386(12) Uani 1 1 d . . . . .
O19 O 0.1670(2) 0.3800(3) 0.71121(19) 0.0329(10) Uani 1 1 d . . . . .
O20 O 0.1904(2) 0.5175(3) 0.7867(2) 0.0330(10) Uani 1 1 d . . . . .
O21 O 0.2201(2) 0.3933(3) 0.8686(2) 0.0323(10) Uani 1 1 d . . . . .
O22 O 0.1968(2) 0.2577(3) 0.7936(2) 0.0317(10) Uani 1 1 d . . . . .
O23 O 0.4564(2) 0.4938(4) 0.6669(3) 0.0544(16) Uani 1 1 d . . . . .
O24 O 0.4634(2) 0.3087(4) 0.6708(2) 0.0448(13) Uani 1 1 d . . . . .
O25 O 0.5003(2) 0.3142(4) 0.7812(3) 0.0498(15) Uani 1 1 d . . . . .
O26 O 0.4943(2) 0.5006(4) 0.7796(3) 0.0532(15) Uani 1 1 d . . . . .
O27 O 0.3591(2) 0.3916(4) 0.6398(2) 0.0425(12) Uani 1 1 d . . . . .
O28 O 0.4003(2) 0.2263(3) 0.7470(2) 0.0403(12) Uani 1 1 d . . . . .
O29 O 0.4291(2) 0.4053(4) 0.8479(2) 0.0464(13) Uani 1 1 d . . . . .
O30 O 0.3878(3) 0.5703(4) 0.7410(3) 0.0492(14) Uani 1 1 d . . . . .
O31 O 0.2852(2) 0.4808(4) 0.7072(2) 0.0408(12) Uani 1 1 d . . . . .
O32 O 0.2921(2) 0.2979(3) 0.7107(2) 0.0346(11) Uani 1 1 d . . . . .
O33 O 0.3290(2) 0.3051(3) 0.8216(2) 0.0339(10) Uani 1 1 d . . . . .
O34 O 0.3223(2) 0.4889(3) 0.8182(2) 0.0365(11) Uani 1 1 d . . . . .
O35 O 0.10005(18) 0.3844(3) 0.81160(18) 0.0257(9) Uani 1 1 d . . . . .
O36 O 0.4001(2) 0.4002(3) 0.7429(2) 0.0322(10) Uani 1 1 d . . . . .
N1 N -0.0704(3) 0.3822(5) 0.8499(3) 0.0478(17) Uani 1 1 d . U . . .
N2 N 0.5691(3) 0.4104(6) 0.7015(4) 0.056(2) Uani 1 1 d . . . . .
C1 C -0.0605(4) 0.3846(9) 0.7180(4) 0.065(3) Uani 1 1 d . . . . .
H1A H -0.068765 0.447733 0.711854 0.098 Uiso 1 1 calc R U . . .
H1B H -0.094252 0.357984 0.737267 0.098 Uiso 1 1 calc R U . . .
H1C H -0.056554 0.355015 0.682402 0.098 Uiso 1 1 calc R U . . .
C2 C -0.0288(4) 0.5760(7) 0.8189(6) 0.079(4) Uani 1 1 d . . . . .
H2A H -0.013277 0.634267 0.830631 0.118 Uiso 1 1 calc R U . . .
H2B H -0.062985 0.559211 0.841413 0.118 Uiso 1 1 calc R U . . .
H2C H -0.042952 0.578497 0.780007 0.118 Uiso 1 1 calc R U . . .
C3 C 0.0238(6) 0.4381(12) 0.9529(5) 0.060(5) Uani 0.74(3) 1 d D U P A 1
H3A H 0.051455 0.432695 0.985769 0.090 Uiso 0.74(3) 1 calc R U P A 1
H3B H 0.019821 0.500623 0.942511 0.090 Uiso 0.74(3) 1 calc R U P A 1
H3C H -0.016550 0.414408 0.960915 0.090 Uiso 0.74(3) 1 calc R U P A 1
C3A C 0.0192(15) 0.365(3) 0.9572(11) 0.053(10) Uani 0.26(3) 1 d D U P A 2
H3AA H 0.047264 0.374907 0.989290 0.080 Uiso 0.26(3) 1 calc R U P A 2
H3AB H -0.017924 0.400539 0.960797 0.080 Uiso 0.26(3) 1 calc R U P A 2
H3AC H 0.008158 0.302126 0.955001 0.080 Uiso 0.26(3) 1 calc R U P A 2
C4 C -0.0207(4) 0.1844(6) 0.8158(4) 0.054(2) Uani 1 1 d . . . . .
H4A H -0.032889 0.192834 0.776790 0.081 Uiso 1 1 calc R U . . .
H4B H -0.056638 0.190930 0.838120 0.081 Uiso 1 1 calc R U . . .
H4C H -0.003326 0.125059 0.821258 0.081 Uiso 1 1 calc R U . . .
C5 C 0.4829(6) 0.5348(8) 0.6217(6) 0.096(5) Uani 1 1 d . . . . .
H5A H 0.487331 0.491336 0.592207 0.144 Uiso 1 1 calc R U . . .
H5B H 0.523318 0.558263 0.633376 0.144 Uiso 1 1 calc R U . . .
H5C H 0.456543 0.583409 0.608150 0.144 Uiso 1 1 calc R U . . .
C6 C 0.4907(5) 0.2758(7) 0.6224(5) 0.066(3) Uani 1 1 d . . . . .
H6A H 0.474937 0.309108 0.590117 0.099 Uiso 1 1 calc R U . . .
H6B H 0.480605 0.212941 0.617605 0.099 Uiso 1 1 calc R U . . .
H6C H 0.535304 0.282753 0.626418 0.099 Uiso 1 1 calc R U . . .
C7 C 0.5419(5) 0.2398(10) 0.7780(7) 0.104(6) Uani 1 1 d . . . . .
H7A H 0.564525 0.232263 0.813614 0.157 Uiso 1 1 calc R U . . .
H7B H 0.570900 0.250850 0.749227 0.157 Uiso 1 1 calc R U . . .
H7C H 0.518529 0.185842 0.769127 0.157 Uiso 1 1 calc R U . . .
C8 C 0.5460(4) 0.5357(8) 0.8098(5) 0.072(3) Uani 1 1 d . . . . .
H8A H 0.539517 0.598913 0.816563 0.108 Uiso 1 1 calc R U . . .
H8B H 0.582557 0.527922 0.788486 0.108 Uiso 1 1 calc R U . . .
H8C H 0.551518 0.504517 0.845057 0.108 Uiso 1 1 calc R U . . .
N3 N 0.1889(3) 0.3631(4) 0.5363(2) 0.0339(13) Uani 1 1 d . . . . .
C9 C 0.1823(4) 0.4287(5) 0.5828(3) 0.0359(15) Uani 1 1 d . . . . .
H9A H 0.140130 0.423786 0.595666 0.043 Uiso 1 1 calc R U . . .
H9B H 0.210693 0.411015 0.613843 0.043 Uiso 1 1 calc R U . . .
C10 C 0.1942(4) 0.5249(5) 0.5698(3) 0.0432(18) Uani 1 1 d . . . . .
H10A H 0.169381 0.542558 0.536350 0.052 Uiso 1 1 calc R U . . .
H10B H 0.237945 0.533202 0.562421 0.052 Uiso 1 1 calc R U . . .
C11 C 0.1774(4) 0.5827(6) 0.6186(4) 0.0476(19) Uani 1 1 d . . . . .
H11A H 0.133662 0.573138 0.625751 0.057 Uiso 1 1 calc R U . . .
H11B H 0.201972 0.563647 0.651802 0.057 Uiso 1 1 calc R U . . .
C12 C 0.1877(6) 0.6782(6) 0.6096(5) 0.076(3) Uani 1 1 d . . . . .
H12A H 0.231263 0.688774 0.604521 0.114 Uiso 1 1 calc R U . . .
H12B H 0.174842 0.711577 0.641677 0.114 Uiso 1 1 calc R U . . .
H12C H 0.163674 0.697616 0.576591 0.114 Uiso 1 1 calc R U . . .
C13 C 0.1681(3) 0.2719(5) 0.5560(3) 0.0360(15) Uani 1 1 d . . . . .
H13A H 0.125850 0.277577 0.568495 0.043 Uiso 1 1 calc R U . . .
H13B H 0.166616 0.231082 0.524023 0.043 Uiso 1 1 calc R U . . .
C14 C 0.2070(3) 0.2302(5) 0.6016(3) 0.0390(16) Uani 1 1 d . . . . .
H14A H 0.212418 0.272073 0.632907 0.047 Uiso 1 1 calc R U . . .
H14B H 0.247953 0.215807 0.588363 0.047 Uiso 1 1 calc R U . . .
C15 C 0.1759(4) 0.1467(6) 0.6204(4) 0.052(2) Uani 1 1 d . . . . .
H15A H 0.171720 0.105058 0.588900 0.062 Uiso 1 1 calc R U . . .
H15B H 0.134244 0.161717 0.631562 0.062 Uiso 1 1 calc R U . . .
C16 C 0.2107(5) 0.1009(6) 0.6684(4) 0.057(2) Uani 1 1 d . . . . .
H16A H 0.251728 0.084519 0.657326 0.086 Uiso 1 1 calc R U . . .
H16B H 0.188486 0.047415 0.678613 0.086 Uiso 1 1 calc R U . . .
H16C H 0.214196 0.141166 0.700015 0.086 Uiso 1 1 calc R U . . .
C17 C 0.2553(4) 0.3611(6) 0.5209(3) 0.0419(17) Uani 1 1 d D . . . .
H17A H 0.281600 0.348814 0.554417 0.050 Uiso 0.61(2) 1 calc R U P B 1
H17B H 0.266675 0.420178 0.506940 0.050 Uiso 0.61(2) 1 calc R U P B 1
H17C H 0.280475 0.354666 0.555718 0.050 Uiso 0.39(2) 1 calc R U P B 2
H17D H 0.264676 0.420276 0.505881 0.050 Uiso 0.39(2) 1 calc R U P B 2
C18 C 0.2679(9) 0.292(4) 0.477(3) 0.049(4) Uani 0.61(2) 1 d D U P B 1
H18A H 0.236645 0.295898 0.446430 0.058 Uiso 0.61(2) 1 calc R U P B 1
H18B H 0.265748 0.231690 0.493446 0.058 Uiso 0.61(2) 1 calc R U P B 1
C19 C 0.3320(7) 0.3076(14) 0.4557(6) 0.059(5) Uani 0.61(2) 1 d D U P B 1
H19A H 0.339857 0.262541 0.427330 0.071 Uiso 0.61(2) 1 calc R U P B 1
H19B H 0.332533 0.366426 0.437713 0.071 Uiso 0.61(2) 1 calc R U P B 1
C20 C 0.3840(8) 0.3040(18) 0.5006(8) 0.075(6) Uani 0.61(2) 1 d D U P B 1
H20A H 0.377195 0.349229 0.528590 0.112 Uiso 0.61(2) 1 calc R U P B 1
H20B H 0.423253 0.315023 0.483939 0.112 Uiso 0.61(2) 1 calc R U P B 1
H20C H 0.384824 0.245322 0.517919 0.112 Uiso 0.61(2) 1 calc R U P B 1
C18A C 0.2789(13) 0.293(7) 0.481(5) 0.049(4) Uani 0.39(2) 1 d D U P B 2
H18C H 0.266970 0.312359 0.442652 0.058 Uiso 0.39(2) 1 calc R U P B 2
H18D H 0.258392 0.235879 0.487078 0.058 Uiso 0.39(2) 1 calc R U P B 2
C19A C 0.3484(12) 0.2786(16) 0.4849(13) 0.061(6) Uani 0.39(2) 1 d D U P B 2
H19C H 0.359677 0.252158 0.521283 0.073 Uiso 0.39(2) 1 calc R U P B 2
H19D H 0.359254 0.235309 0.456269 0.073 Uiso 0.39(2) 1 calc R U P B 2
C20A C 0.3864(13) 0.363(2) 0.4779(15) 0.071(8) Uani 0.39(2) 1 d D U P B 2
H20D H 0.364375 0.402906 0.452149 0.106 Uiso 0.39(2) 1 calc R U P B 2
H20E H 0.425970 0.347050 0.463309 0.106 Uiso 0.39(2) 1 calc R U P B 2
H20F H 0.393014 0.391900 0.513731 0.106 Uiso 0.39(2) 1 calc R U P B 2
C21 C 0.1490(4) 0.3880(6) 0.4860(3) 0.051(2) Uani 1 1 d D . . . .
H21A H 0.165232 0.442750 0.469725 0.061 Uiso 0.61(2) 1 calc R U P C 1
H21B H 0.151066 0.340285 0.458180 0.061 Uiso 0.61(2) 1 calc R U P C 1
H21C H 0.160454 0.448913 0.475564 0.061 Uiso 0.39(2) 1 calc R U P C 2
H21D H 0.160554 0.348649 0.455583 0.061 Uiso 0.39(2) 1 calc R U P C 2
C22 C 0.0831(6) 0.4026(18) 0.4992(8) 0.055(6) Uani 0.61(2) 1 d D U P C 1
H22A H 0.080598 0.455948 0.522680 0.066 Uiso 0.61(2) 1 calc R U P C 1
H22B H 0.069085 0.351468 0.520784 0.066 Uiso 0.61(2) 1 calc R U P C 1
C23 C 0.0395(8) 0.4143(17) 0.4485(10) 0.059(6) Uani 0.61(2) 1 d D U P C 1
H23A H 0.044344 0.363948 0.422927 0.070 Uiso 0.61(2) 1 calc R U P C 1
H23B H -0.003333 0.414552 0.459950 0.070 Uiso 0.61(2) 1 calc R U P C 1
C24 C 0.0527(9) 0.5000(12) 0.4191(7) 0.070(5) Uani 0.61(2) 1 d D U P C 1
H24A H 0.050732 0.549452 0.445163 0.105 Uiso 0.61(2) 1 calc R U P C 1
H24B H 0.022245 0.508821 0.388652 0.105 Uiso 0.61(2) 1 calc R U P C 1
H24C H 0.093727 0.497358 0.404607 0.105 Uiso 0.61(2) 1 calc R U P C 1
C22A C 0.0807(8) 0.385(3) 0.4877(15) 0.055(6) Uani 0.39(2) 1 d D U P C 2
H22C H 0.067514 0.411864 0.522475 0.066 Uiso 0.39(2) 1 calc R U P C 2
H22D H 0.065993 0.323451 0.485609 0.066 Uiso 0.39(2) 1 calc R U P C 2
C23A C 0.0541(11) 0.439(3) 0.4378(17) 0.062(7) Uani 0.39(2) 1 d D U P C 2
H23C H 0.063109 0.502588 0.442505 0.074 Uiso 0.39(2) 1 calc R U P C 2
H23D H 0.071672 0.418028 0.403255 0.074 Uiso 0.39(2) 1 calc R U P C 2
C24A C -0.0142(11) 0.423(2) 0.4363(10) 0.066(7) Uani 0.39(2) 1 d D . P C 2
H24D H -0.022082 0.358645 0.435106 0.099 Uiso 0.39(2) 1 calc R U P C 2
H24E H -0.033357 0.450509 0.403330 0.099 Uiso 0.39(2) 1 calc R U P C 2
H24F H -0.031307 0.447852 0.469319 0.099 Uiso 0.39(2) 1 calc R U P C 2
N4 N 0.2591(6) 0.7020(7) 0.9264(4) 0.062(3) Uani 0.583(8) 1 d D U P D 1
C25 C 0.2815(7) 0.7902(9) 0.9507(7) 0.065(4) Uani 0.583(8) 1 d D . P D 1
H25A H 0.259709 0.838668 0.930551 0.077 Uiso 0.583(8) 1 calc R U P D 1
H25B H 0.269957 0.793074 0.989640 0.077 Uiso 0.583(8) 1 calc R U P D 1
C26 C 0.3481(8) 0.8060(15) 0.9490(9) 0.088(5) Uani 0.583(8) 1 d D U P D 1
H26A H 0.354426 0.841845 0.915628 0.106 Uiso 0.583(8) 1 calc R U P D 1
H26B H 0.367458 0.747781 0.943016 0.106 Uiso 0.583(8) 1 calc R U P D 1
C27 C 0.3842(15) 0.850(2) 0.9959(11) 0.152(9) Uani 0.583(8) 1 d D U P D 1
H27A H 0.416077 0.808843 1.011240 0.183 Uiso 0.583(8) 1 calc R U P D 1
H27B H 0.356797 0.865505 1.025691 0.183 Uiso 0.583(8) 1 calc R U P D 1
C28 C 0.4141(17) 0.933(2) 0.9740(15) 0.136(11) Uani 0.583(8) 1 d D U P D 1
H28A H 0.437831 0.962521 1.004031 0.205 Uiso 0.583(8) 1 calc R U P D 1
H28B H 0.441343 0.917029 0.944709 0.205 Uiso 0.583(8) 1 calc R U P D 1
H28C H 0.382258 0.973504 0.959112 0.205 Uiso 0.583(8) 1 calc R U P D 1
C29 C 0.1891(6) 0.6997(12) 0.9268(9) 0.089(5) Uani 0.583(8) 1 d D U P D 1
H29A H 0.176322 0.652666 0.900261 0.107 Uiso 0.583(8) 1 calc R U P D 1
H29B H 0.179913 0.676685 0.963715 0.107 Uiso 0.583(8) 1 calc R U P D 1
C30 C 0.1446(11) 0.7732(18) 0.9161(18) 0.169(10) Uani 0.583(8) 1 d D U P D 1
H30A H 0.139274 0.782507 0.875780 0.202 Uiso 0.583(8) 1 calc R U P D 1
H30B H 0.161885 0.828270 0.932602 0.202 Uiso 0.583(8) 1 calc R U P D 1
C31 C 0.0814(12) 0.756(3) 0.939(2) 0.172(10) Uani 0.583(8) 1 d D U P D 1
H31A H 0.065506 0.810113 0.956817 0.207 Uiso 0.583(8) 1 calc R U P D 1
H31B H 0.051541 0.736060 0.910079 0.207 Uiso 0.583(8) 1 calc R U P D 1
C32 C 0.093(2) 0.683(3) 0.9824(19) 0.225(17) Uani 0.583(8) 1 d D U P D 1
H32A H 0.054924 0.668100 0.999440 0.337 Uiso 0.583(8) 1 calc R U P D 1
H32B H 0.109392 0.630489 0.964417 0.337 Uiso 0.583(8) 1 calc R U P D 1
H32C H 0.123262 0.704040 1.010838 0.337 Uiso 0.583(8) 1 calc R U P D 1
C33 C 0.2729(8) 0.6870(10) 0.8661(4) 0.066(4) Uani 0.583(8) 1 d D U P D 1
H33A H 0.317141 0.674335 0.864145 0.079 Uiso 0.583(8) 1 calc R U P D 1
H33B H 0.250326 0.633570 0.852863 0.079 Uiso 0.583(8) 1 calc R U P D 1
C34 C 0.2569(9) 0.7613(10) 0.8279(5) 0.063(3) Uani 0.583(8) 1 d D U P D 1
H34A H 0.282974 0.812983 0.837962 0.076 Uiso 0.583(8) 1 calc R U P D 1
H34B H 0.213728 0.778460 0.832190 0.076 Uiso 0.583(8) 1 calc R U P D 1
C35 C 0.2655(17) 0.7375(15) 0.7682(6) 0.075(4) Uani 0.583(8) 1 d D U P D 1
H35A H 0.235863 0.690658 0.756763 0.090 Uiso 0.583(8) 1 calc R U P D 1
H35B H 0.307281 0.713441 0.764681 0.090 Uiso 0.583(8) 1 calc R U P D 1
C36 C 0.2566(16) 0.8166(16) 0.7302(9) 0.087(7) Uani 0.583(8) 1 d D U P D 1
H36A H 0.262513 0.798262 0.692069 0.131 Uiso 0.583(8) 1 calc R U P D 1
H36B H 0.214974 0.839887 0.732975 0.131 Uiso 0.583(8) 1 calc R U P D 1
H36C H 0.286379 0.862665 0.740891 0.131 Uiso 0.583(8) 1 calc R U P D 1
C37 C 0.2872(11) 0.6279(9) 0.9620(8) 0.096(5) Uani 0.583(8) 1 d D U P D 1
H37A H 0.332014 0.638150 0.964558 0.115 Uiso 0.583(8) 1 calc R U P D 1
H37B H 0.272500 0.636035 0.999583 0.115 Uiso 0.583(8) 1 calc R U P D 1
C38 C 0.2780(13) 0.5346(10) 0.9477(10) 0.103(6) Uani 0.583(8) 1 d D U P D 1
H38A H 0.286517 0.526643 0.908334 0.124 Uiso 0.583(8) 1 calc R U P D 1
H38B H 0.234309 0.519856 0.951900 0.124 Uiso 0.583(8) 1 calc R U P D 1
C39 C 0.3166(12) 0.4698(13) 0.9813(11) 0.098(6) Uani 0.583(8) 1 d D U P D 1
H39A H 0.358682 0.471603 0.967902 0.118 Uiso 0.583(8) 1 calc R U P D 1
H39B H 0.300312 0.409631 0.973818 0.118 Uiso 0.583(8) 1 calc R U P D 1
C40 C 0.321(2) 0.4832(19) 1.0433(11) 0.133(10) Uani 0.583(8) 1 d D U P D 1
H40A H 0.347163 0.437280 1.060451 0.199 Uiso 0.583(8) 1 calc R U P D 1
H40B H 0.338498 0.541667 1.051772 0.199 Uiso 0.583(8) 1 calc R U P D 1
H40C H 0.279905 0.479458 1.057711 0.199 Uiso 0.583(8) 1 calc R U P D 1
N4A N 0.2698(6) 0.7181(9) 0.9176(6) 0.058(3) Uani 0.417(8) 1 d D U P D 2
C29A C 0.2202(7) 0.7567(13) 0.9528(9) 0.061(5) Uani 0.417(8) 1 d D . P D 2
H29C H 0.235975 0.755155 0.991734 0.073 Uiso 0.417(8) 1 calc R U P D 2
H29D H 0.215030 0.819808 0.942555 0.073 Uiso 0.417(8) 1 calc R U P D 2
C30A C 0.1584(8) 0.7155(15) 0.9504(15) 0.086(7) Uani 0.417(8) 1 d D U P D 2
H30C H 0.153740 0.678389 0.983549 0.103 Uiso 0.417(8) 1 calc R U P D 2
H30D H 0.153772 0.676939 0.917490 0.103 Uiso 0.417(8) 1 calc R U P D 2
C31A C 0.1088(10) 0.7873(19) 0.948(3) 0.150(10) Uani 0.417(8) 1 d D U P D 2
H31C H 0.109840 0.821058 0.982600 0.180 Uiso 0.417(8) 1 calc R U P D 2
H31D H 0.116425 0.829075 0.917215 0.180 Uiso 0.417(8) 1 calc R U P D 2
C32A C 0.0464(10) 0.744(3) 0.9377(16) 0.103(9) Uani 0.417(8) 1 d D U P D 2
H32D H 0.014397 0.789078 0.935840 0.154 Uiso 0.417(8) 1 calc R U P D 2
H32E H 0.045566 0.710663 0.902837 0.154 Uiso 0.417(8) 1 calc R U P D 2
H32F H 0.038999 0.702669 0.968038 0.154 Uiso 0.417(8) 1 calc R U P D 2
C25A C 0.3314(7) 0.7489(14) 0.9447(9) 0.068(5) Uani 0.417(8) 1 d D U P D 2
H25C H 0.330393 0.740038 0.985076 0.082 Uiso 0.417(8) 1 calc R U P D 2
H25D H 0.364459 0.710891 0.931200 0.082 Uiso 0.417(8) 1 calc R U P D 2
C26A C 0.3468(18) 0.8423(17) 0.9340(13) 0.112(8) Uani 0.417(8) 1 d D U P D 2
H26C H 0.312265 0.867959 0.911290 0.134 Uiso 0.417(8) 1 calc R U P D 2
H26D H 0.382914 0.842675 0.910928 0.134 Uiso 0.417(8) 1 calc R U P D 2
C27A C 0.3602(16) 0.904(2) 0.9815(17) 0.114(9) Uani 0.417(8) 1 d D U P D 2
H27C H 0.337872 0.884438 1.013845 0.136 Uiso 0.417(8) 1 calc R U P D 2
H27D H 0.345904 0.964556 0.971470 0.136 Uiso 0.417(8) 1 calc R U P D 2
C28A C 0.4286(18) 0.906(4) 0.996(2) 0.147(16) Uani 0.417(8) 1 d D U P D 2
H28D H 0.436674 0.946810 1.027455 0.220 Uiso 0.417(8) 1 calc R U P D 2
H28E H 0.442572 0.846635 1.006858 0.220 Uiso 0.417(8) 1 calc R U P D 2
H28F H 0.450591 0.926618 0.964554 0.220 Uiso 0.417(8) 1 calc R U P D 2
C33A C 0.2616(14) 0.7558(14) 0.8591(6) 0.078(5) Uani 0.417(8) 1 d D U P D 2
H33C H 0.223702 0.791863 0.858533 0.094 Uiso 0.417(8) 1 calc R U P D 2
H33D H 0.295783 0.797841 0.854938 0.094 Uiso 0.417(8) 1 calc R U P D 2
C34A C 0.2578(17) 0.7028(16) 0.8084(8) 0.089(5) Uani 0.417(8) 1 d D U P D 2
H34C H 0.215794 0.678357 0.804178 0.106 Uiso 0.417(8) 1 calc R U P D 2
H34D H 0.286069 0.651947 0.813786 0.106 Uiso 0.417(8) 1 calc R U P D 2
C35A C 0.272(2) 0.747(2) 0.7551(10) 0.076(4) Uani 0.417(8) 1 d D U P D 2
H35C H 0.258939 0.707530 0.724201 0.091 Uiso 0.417(8) 1 calc R U P D 2
H35D H 0.316871 0.754900 0.754128 0.091 Uiso 0.417(8) 1 calc R U P D 2
C36A C 0.242(3) 0.837(3) 0.7459(16) 0.100(11) Uani 0.417(8) 1 d D U P D 2
H36D H 0.253066 0.860853 0.710413 0.150 Uiso 0.417(8) 1 calc R U P D 2
H36E H 0.196968 0.829567 0.745668 0.150 Uiso 0.417(8) 1 calc R U P D 2
H36F H 0.255003 0.877021 0.775648 0.150 Uiso 0.417(8) 1 calc R U P D 2
C37A C 0.2715(13) 0.6176(10) 0.9185(8) 0.079(5) Uani 0.417(8) 1 d D U P D 2
H37C H 0.233115 0.594581 0.900471 0.095 Uiso 0.417(8) 1 calc R U P D 2
H37D H 0.305992 0.596946 0.896953 0.095 Uiso 0.417(8) 1 calc R U P D 2
C38A C 0.2785(13) 0.5805(14) 0.9755(8) 0.080(5) Uani 0.417(8) 1 d D U P D 2
H38C H 0.237884 0.563631 0.988464 0.096 Uiso 0.417(8) 1 calc R U P D 2
H38D H 0.296368 0.625938 1.000953 0.096 Uiso 0.417(8) 1 calc R U P D 2
C39A C 0.3200(16) 0.500(2) 0.9756(14) 0.096(7) Uani 0.417(8) 1 d D U P D 2
H39C H 0.362470 0.518819 0.969287 0.116 Uiso 0.417(8) 1 calc R U P D 2
H39D H 0.306453 0.459836 0.945058 0.116 Uiso 0.417(8) 1 calc R U P D 2
C40A C 0.319(2) 0.4506(19) 1.0300(14) 0.101(9) Uani 0.417(8) 1 d D U P D 2
H40D H 0.345762 0.398895 1.029058 0.152 Uiso 0.417(8) 1 calc R U P D 2
H40E H 0.332724 0.489929 1.060143 0.152 Uiso 0.417(8) 1 calc R U P D 2
H40F H 0.276774 0.431017 1.035944 0.152 Uiso 0.417(8) 1 calc R U P D 2
C41 C 0.3528(15) 0.692(3) 1.1126(14) 0.152(17) Uani 0.5 1 d D . P E -1
H41A H 0.352537 0.720214 1.148822 0.228 Uiso 0.5 1 calc R U P E -1
H41B H 0.326283 0.724706 1.086156 0.228 Uiso 0.5 1 calc R U P E -1
H41C H 0.337553 0.630774 1.115456 0.228 Uiso 0.5 1 calc R U P E -1
C42 C 0.4149(13) 0.690(2) 1.0938(12) 0.113(10) Uani 0.5 1 d D . P E -1
H42A H 0.429978 0.751892 1.092466 0.136 Uiso 0.5 1 calc R U P E -1
H42B H 0.441214 0.658248 1.121676 0.136 Uiso 0.5 1 calc R U P E -1
O37 O 0.4218(9) 0.6556(16) 1.0484(8) 0.110(7) Uani 0.5 1 d D . P E -1
C43 C 0.4770(11) 0.648(2) 1.0354(11) 0.110(9) Uani 0.5 1 d D . P E -1
H43A H 0.502352 0.639665 1.069891 0.132 Uiso 0.5 1 calc R U P E -1
H43B H 0.489367 0.704759 1.019063 0.132 Uiso 0.5 1 calc R U P E -1
C44 C 0.4927(17) 0.579(4) 0.998(2) 0.22(3) Uani 0.5 1 d D . P E -1
H44A H 0.536676 0.581142 0.992072 0.337 Uiso 0.5 1 calc R U P E -1
H44B H 0.482605 0.521080 1.013903 0.337 Uiso 0.5 1 calc R U P E -1
H44C H 0.469551 0.586521 0.962803 0.337 Uiso 0.5 1 calc R U P E -1
N5 N 0.2380(7) 0.9870(8) 0.8961(5) 0.105(4) Uani 1 1 d . U . . .
C45 C 0.2580(6) 1.0269(7) 0.8619(5) 0.068(3) Uani 1 1 d . U . . .
C46 C 0.2807(6) 1.0781(8) 0.8174(5) 0.084(4) Uani 1 1 d . . . . .
H46A H 0.259583 1.060122 0.782608 0.125 Uiso 1 1 calc R U . . .
H46B H 0.324806 1.067916 0.815210 0.125 Uiso 1 1 calc R U . . .
H46C H 0.273195 1.141063 0.823977 0.125 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ce1 O19 2.377(5) . ?
Ce1 O20 2.361(5) . ?
Ce1 O21 2.347(5) . ?
Ce1 O22 2.352(5) . ?
Ce1 O31 2.345(5) . ?
Ce1 O32 2.338(5) . ?
Ce1 O33 2.348(5) . ?
Ce1 O34 2.355(5) . ?
W2 O2 1.702(5) . ?
W2 O11 2.198(5) . ?
W2 O15 1.922(5) . ?
W2 O18 1.925(6) . ?
W2 O19 1.778(5) . ?
W2 O35 2.340(4) . ?
W3 O3 1.702(5) . ?
W3 O12 2.194(5) . ?
W3 O15 1.921(5) . ?
W3 O16 1.926(5) . ?
W3 O20 1.782(5) . ?
W3 O35 2.332(4) . ?
W4 O4 1.707(5) . ?
W4 O13 2.197(5) . ?
W4 O16 1.908(5) . ?
W4 O17 1.915(5) . ?
W4 O21 1.789(5) . ?
W4 O35 2.321(4) . ?
W5 O5 1.685(6) . ?
W5 O14 2.192(5) . ?
W5 O17 1.917(6) . ?
W5 O18 1.904(5) . ?
W5 O22 1.791(4) . ?
W5 O35 2.337(4) . ?
W7 O7 1.702(6) . ?
W7 O23 2.194(5) . ?
W7 O27 1.925(6) . ?
W7 O30 1.903(6) . ?
W7 O31 1.783(5) . ?
W7 O36 2.333(5) . ?
W8 O8 1.707(6) . ?
W8 O24 2.184(5) . ?
W8 O27 1.914(6) . ?
W8 O28 1.902(5) . ?
W8 O32 1.789(5) . ?
W8 O36 2.332(5) . ?
W9 O9 1.697(6) . ?
W9 O25 2.187(5) . ?
W9 O28 1.922(6) . ?
W9 O29 1.903(6) . ?
W9 O33 1.789(5) . ?
W9 O36 2.341(5) . ?
W10 O10 1.695(6) . ?
W10 O26 2.197(5) . ?
W10 O29 1.924(6) . ?
W10 O30 1.905(6) . ?
W10 O34 1.779(5) . ?
W10 O36 2.323(5) . ?
Mo1 O11 2.001(5) . ?
Mo1 O12 2.011(5) . ?
Mo1 O13 2.011(5) . ?
Mo1 O14 2.014(5) . ?
Mo1 O35 2.114(4) . ?
Mo1 N1 1.771(7) . ?
Mo6 O23 2.002(6) . ?
Mo6 O24 2.016(6) . ?
Mo6 O25 2.015(6) . ?
Mo6 O26 1.993(7) . ?
Mo6 O36 2.120(4) . ?
Mo6 N2 1.758(7) . ?
O1 N1 1.197(8) . ?
O6 N2 1.201(9) . ?
O11 C1 1.431(9) . ?
O12 C2 1.412(9) . ?
O13 C3 1.414(12) . ?
O13 C3A 1.405(19) . ?
O14 C4 1.445(9) . ?
O23 C5 1.409(11) . ?
O24 C6 1.432(10) . ?
O25 C7 1.451(12) . ?
O26 C8 1.418(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N3 C9 1.515(9) . ?
N3 C13 1.534(9) . ?
N3 C17 1.516(10) . ?
N3 C21 1.511(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.510(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.530(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.478(13) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.501(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.513(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.526(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C17 C18 1.524(14) . ?
C17 C18A 1.523(17) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.54(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.54(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C18A C19A 1.53(4) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.53(2) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.508(17) . ?
C21 C22A 1.496(19) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.528(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.51(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C22A C23A 1.54(2) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.51(3) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
N4 C25 1.528(8) . ?
N4 C29 1.531(8) . ?
N4 C33 1.524(8) . ?
N4 C37 1.525(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.478(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.506(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.525(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.489(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.541(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.528(13) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.486(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.512(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.516(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.462(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.507(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.516(12) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N4A C29A 1.529(8) . ?
N4A C25A 1.542(8) . ?
N4A C33A 1.532(8) . ?
N4A C37A 1.519(8) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.484(12) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C31A 1.532(13) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.526(13) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C26A 1.477(12) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C27A 1.503(13) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.520(13) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.465(12) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.503(12) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.516(13) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.492(12) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C39A 1.518(13) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.518(13) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C42 1.45(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 O37 1.24(2) . ?
O37 C43 1.27(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.43(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N5 C45 1.132(15) . ?
C45 C46 1.436(17) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

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
O20 Ce1 O19 72.40(17) . . ?
O21 Ce1 O19 113.07(16) . . ?
O21 Ce1 O20 72.54(16) . . ?
O21 Ce1 O22 72.23(17) . . ?
O21 Ce1 O33 79.45(17) . . ?
O21 Ce1 O34 78.43(17) . . ?
O22 Ce1 O19 71.88(17) . . ?
O22 Ce1 O20 112.92(16) . . ?
O22 Ce1 O34 142.79(18) . . ?
O31 Ce1 O19 78.98(18) . . ?
O31 Ce1 O20 77.66(17) . . ?
O31 Ce1 O21 141.77(19) . . ?
O31 Ce1 O22 143.26(19) . . ?
O31 Ce1 O33 113.54(17) . . ?
O31 Ce1 O34 72.45(19) . . ?
O32 Ce1 O19 79.08(17) . . ?
O32 Ce1 O20 141.92(17) . . ?
O32 Ce1 O21 143.67(17) . . ?
O32 Ce1 O22 80.34(17) . . ?
O32 Ce1 O31 72.46(19) . . ?
O32 Ce1 O33 72.60(18) . . ?
O32 Ce1 O34 113.42(17) . . ?
O33 Ce1 O19 142.86(18) . . ?
O33 Ce1 O20 142.82(18) . . ?
O33 Ce1 O22 79.99(16) . . ?
O33 Ce1 O34 72.47(17) . . ?
O34 Ce1 O19 142.63(17) . . ?
O34 Ce1 O20 78.28(17) . . ?
O2 W2 O11 94.1(2) . . ?
O2 W2 O15 102.7(3) . . ?
O2 W2 O18 103.1(3) . . ?
O2 W2 O19 105.5(2) . . ?
O2 W2 O35 166.0(2) . . ?
O11 W2 O35 71.88(17) . . ?
O15 W2 O11 81.2(2) . . ?
O15 W2 O18 149.3(2) . . ?
O15 W2 O35 75.77(18) . . ?
O18 W2 O11 80.7(2) . . ?
O18 W2 O35 75.14(18) . . ?
O19 W2 O11 160.4(2) . . ?
O19 W2 O15 94.6(2) . . ?
O19 W2 O18 94.2(2) . . ?
O19 W2 O35 88.58(18) . . ?
O3 W3 O12 93.8(2) . . ?
O3 W3 O15 104.0(2) . . ?
O3 W3 O16 101.9(2) . . ?
O3 W3 O20 105.4(2) . . ?
O3 W3 O35 165.8(2) . . ?
O12 W3 O35 72.11(17) . . ?
O15 W3 O12 81.4(2) . . ?
O15 W3 O16 149.2(2) . . ?
O15 W3 O35 75.98(19) . . ?
O16 W3 O12 80.7(2) . . ?
O16 W3 O35 74.77(19) . . ?
O20 W3 O12 160.8(2) . . ?
O20 W3 O15 95.1(2) . . ?
O20 W3 O16 93.7(2) . . ?
O20 W3 O35 88.68(18) . . ?
O4 W4 O13 92.5(2) . . ?
O4 W4 O16 102.6(3) . . ?
O4 W4 O17 103.5(3) . . ?
O4 W4 O21 105.9(3) . . ?
O4 W4 O35 165.0(2) . . ?
O13 W4 O35 72.54(17) . . ?
O16 W4 O13 80.6(2) . . ?
O16 W4 O17 148.2(2) . . ?
O16 W4 O35 75.36(19) . . ?
O17 W4 O13 80.4(2) . . ?
O17 W4 O35 74.76(19) . . ?
O21 W4 O13 161.6(2) . . ?
O21 W4 O16 95.0(2) . . ?
O21 W4 O17 95.1(2) . . ?
O21 W4 O35 89.10(18) . . ?
O5 W5 O14 93.9(2) . . ?
O5 W5 O17 103.6(3) . . ?
O5 W5 O18 103.0(3) . . ?
O5 W5 O22 105.4(2) . . ?
O5 W5 O35 166.4(2) . . ?
O14 W5 O35 72.45(17) . . ?
O17 W5 O14 80.1(2) . . ?
O17 W5 O35 74.32(18) . . ?
O18 W5 O14 80.7(2) . . ?
O18 W5 O17 148.0(2) . . ?
O18 W5 O35 75.58(19) . . ?
O22 W5 O14 160.7(2) . . ?
O22 W5 O17 94.9(2) . . ?
O22 W5 O18 94.8(2) . . ?
O22 W5 O35 88.25(18) . . ?
O7 W7 O23 93.3(3) . . ?
O7 W7 O27 103.0(3) . . ?
O7 W7 O30 104.0(4) . . ?
O7 W7 O31 106.5(3) . . ?
O7 W7 O36 165.5(2) . . ?
O23 W7 O36 72.22(19) . . ?
O27 W7 O23 81.0(2) . . ?
O27 W7 O36 75.2(2) . . ?
O30 W7 O23 80.6(3) . . ?
O30 W7 O27 148.0(2) . . ?
O30 W7 O36 74.3(2) . . ?
O31 W7 O23 160.2(2) . . ?
O31 W7 O27 93.9(2) . . ?
O31 W7 O30 94.6(3) . . ?
O31 W7 O36 88.00(19) . . ?
O8 W8 O24 93.3(3) . . ?
O8 W8 O27 102.6(3) . . ?
O8 W8 O28 102.7(3) . . ?
O8 W8 O32 106.1(2) . . ?
O8 W8 O36 165.6(2) . . ?
O24 W8 O36 72.34(19) . . ?
O27 W8 O24 81.3(2) . . ?
O27 W8 O36 75.5(2) . . ?
O28 W8 O24 81.2(2) . . ?
O28 W8 O27 149.9(2) . . ?
O28 W8 O36 75.9(2) . . ?
O32 W8 O24 160.6(2) . . ?
O32 W8 O27 94.2(2) . . ?
O32 W8 O28 94.3(2) . . ?
O32 W8 O36 88.30(19) . . ?
O9 W9 O25 93.4(2) . . ?
O9 W9 O28 103.2(3) . . ?
O9 W9 O29 103.4(3) . . ?
O9 W9 O33 106.1(2) . . ?
O9 W9 O36 165.7(2) . . ?
O25 W9 O36 72.25(18) . . ?
O28 W9 O25 80.2(2) . . ?
O28 W9 O36 75.4(2) . . ?
O29 W9 O25 81.6(2) . . ?
O29 W9 O28 148.5(2) . . ?
O29 W9 O36 74.6(2) . . ?
O33 W9 O25 160.4(2) . . ?
O33 W9 O28 94.3(2) . . ?
O33 W9 O29 94.3(2) . . ?
O33 W9 O36 88.20(18) . . ?
O10 W10 O26 94.2(3) . . ?
O10 W10 O29 104.6(3) . . ?
O10 W10 O30 103.0(3) . . ?
O10 W10 O34 105.0(3) . . ?
O10 W10 O36 166.6(2) . . ?
O26 W10 O36 72.4(2) . . ?
O29 W10 O26 80.2(2) . . ?
O29 W10 O36 74.7(2) . . ?
O30 W10 O26 81.3(2) . . ?
O30 W10 O29 147.6(3) . . ?
O30 W10 O36 74.5(2) . . ?
O34 W10 O26 160.8(2) . . ?
O34 W10 O29 94.4(2) . . ?
O34 W10 O30 94.5(2) . . ?
O34 W10 O36 88.4(2) . . ?
O11 Mo1 O12 88.4(2) . . ?
O11 Mo1 O13 161.50(19) . . ?
O11 Mo1 O14 87.9(2) . . ?
O11 Mo1 O35 80.70(18) . . ?
O12 Mo1 O13 88.0(2) . . ?
O12 Mo1 O14 161.35(18) . . ?
O12 Mo1 O35 80.50(18) . . ?
O13 Mo1 O14 89.8(2) . . ?
O13 Mo1 O35 80.81(18) . . ?
O14 Mo1 O35 80.87(18) . . ?
N1 Mo1 O11 98.7(3) . . ?
N1 Mo1 O12 97.5(3) . . ?
N1 Mo1 O13 99.8(3) . . ?
N1 Mo1 O14 101.1(3) . . ?
N1 Mo1 O35 177.9(3) . . ?
O23 Mo6 O24 88.4(3) . . ?
O23 Mo6 O25 161.1(2) . . ?
O23 Mo6 O36 80.7(2) . . ?
O24 Mo6 O36 80.30(19) . . ?
O25 Mo6 O24 86.4(3) . . ?
O25 Mo6 O36 80.48(19) . . ?
O26 Mo6 O23 89.8(3) . . ?
O26 Mo6 O24 161.3(2) . . ?
O26 Mo6 O25 89.4(3) . . ?
O26 Mo6 O36 81.0(2) . . ?
N2 Mo6 O23 98.6(3) . . ?
N2 Mo6 O24 97.4(3) . . ?
N2 Mo6 O25 100.1(3) . . ?
N2 Mo6 O26 101.2(3) . . ?
N2 Mo6 O36 177.6(3) . . ?
Mo1 O11 W2 108.0(2) . . ?
C1 O11 W2 122.9(5) . . ?
C1 O11 Mo1 128.1(5) . . ?
Mo1 O12 W3 107.8(2) . . ?
C2 O12 W3 123.3(5) . . ?
C2 O12 Mo1 126.1(6) . . ?
Mo1 O13 W4 107.1(2) . . ?
C3 O13 W4 118.5(6) . . ?
C3 O13 Mo1 124.3(7) . . ?
C3A O13 W4 125.4(15) . . ?
C3A O13 Mo1 123.5(16) . . ?
Mo1 O14 W5 107.5(2) . . ?
C4 O14 W5 120.0(5) . . ?
C4 O14 Mo1 123.3(5) . . ?
W3 O15 W2 115.5(2) . . ?
W4 O16 W3 116.2(2) . . ?
W4 O17 W5 116.6(2) . . ?
W5 O18 W2 116.3(2) . . ?
W2 O19 Ce1 134.2(2) . . ?
W3 O20 Ce1 134.3(3) . . ?
W4 O21 Ce1 133.9(2) . . ?
W5 O22 Ce1 134.7(2) . . ?
Mo6 O23 W7 107.9(2) . . ?
C5 O23 W7 121.8(7) . . ?
C5 O23 Mo6 129.6(6) . . ?
Mo6 O24 W8 108.0(2) . . ?
C6 O24 W8 120.7(6) . . ?
C6 O24 Mo6 128.6(5) . . ?
Mo6 O25 W9 108.0(2) . . ?
C7 O25 W9 119.8(6) . . ?
C7 O25 Mo6 122.0(6) . . ?
Mo6 O26 W10 107.5(2) . . ?
C8 O26 W10 122.0(6) . . ?
C8 O26 Mo6 127.8(6) . . ?
W8 O27 W7 116.2(3) . . ?
W8 O28 W9 116.2(3) . . ?
W9 O29 W10 117.1(3) . . ?
W7 O30 W10 117.5(3) . . ?
W7 O31 Ce1 134.6(3) . . ?
W8 O32 Ce1 134.2(3) . . ?
W9 O33 Ce1 134.1(2) . . ?
W10 O34 Ce1 134.2(3) . . ?
W3 O35 W2 88.10(15) . . ?
W3 O35 W5 161.2(2) . . ?
W4 O35 W2 161.1(2) . . ?
W4 O35 W3 88.78(15) . . ?
W4 O35 W5 88.84(15) . . ?
W5 O35 W2 88.13(15) . . ?
Mo1 O35 W2 99.39(17) . . ?
Mo1 O35 W3 99.60(17) . . ?
Mo1 O35 W4 99.50(17) . . ?
Mo1 O35 W5 99.21(17) . . ?
W7 O36 W9 161.6(2) . . ?
W8 O36 W7 88.58(17) . . ?
W8 O36 W9 88.00(16) . . ?
W10 O36 W7 88.74(16) . . ?
W10 O36 W8 161.6(2) . . ?
W10 O36 W9 88.81(17) . . ?
Mo6 O36 W7 99.19(18) . . ?
Mo6 O36 W8 99.41(19) . . ?
Mo6 O36 W9 99.22(18) . . ?
Mo6 O36 W10 99.00(19) . . ?
O1 N1 Mo1 178.0(7) . . ?
O6 N2 Mo6 178.3(8) . . ?
O11 C1 H1A 109.5 . . ?
O11 C1 H1B 109.5 . . ?
O11 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O12 C2 H2A 109.5 . . ?
O12 C2 H2B 109.5 . . ?
O12 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O13 C3 H3A 109.5 . . ?
O13 C3 H3B 109.5 . . ?
O13 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O13 C3A H3AA 109.5 . . ?
O13 C3A H3AB 109.5 . . ?
O13 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
O14 C4 H4A 109.5 . . ?
O14 C4 H4B 109.5 . . ?
O14 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O23 C5 H5A 109.5 . . ?
O23 C5 H5B 109.5 . . ?
O23 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O24 C6 H6A 109.5 . . ?
O24 C6 H6B 109.5 . . ?
O24 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O25 C7 H7A 109.5 . . ?
O25 C7 H7B 109.5 . . ?
O25 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O26 C8 H8A 109.5 . . ?
O26 C8 H8B 109.5 . . ?
O26 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 N3 C13 108.3(5) . . ?
C9 N3 C17 108.9(6) . . ?
C17 N3 C13 111.2(6) . . ?
C21 N3 C9 111.5(6) . . ?
C21 N3 C13 107.8(6) . . ?
C21 N3 C17 109.1(6) . . ?
N3 C9 H9A 108.1 . . ?
N3 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C10 C9 N3 116.7(6) . . ?
C10 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
C9 C10 C11 109.7(7) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.5(8) . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13A 108.3 . . ?
N3 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C14 C13 N3 116.1(6) . . ?
C14 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
C13 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
C13 C14 C15 108.9(7) . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
C14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C14 C15 C16 113.2(7) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 109.0 . . ?
N3 C17 H17B 109.0 . . ?
N3 C17 H17C 106.8 . . ?
N3 C17 H17D 106.8 . . ?
N3 C17 C18 113.1(9) . . ?
N3 C17 C18A 121.9(13) . . ?
H17A C17 H17B 107.8 . . ?
H17C C17 H17D 106.7 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C18A C17 H17C 106.8 . . ?
C18A C17 H17D 106.8 . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
C17 C18 C19 109.1(17) . . ?
H18A C18 H18B 108.3 . . ?
C19 C18 H18A 109.9 . . ?
C19 C18 H18B 109.9 . . ?
C18 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 C18 114(3) . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18A H18C 108.6 . . ?
C17 C18A H18D 108.6 . . ?
C17 C18A C19A 115(2) . . ?
H18C C18A H18D 107.5 . . ?
C19A C18A H18C 108.6 . . ?
C19A C18A H18D 108.6 . . ?
C18A C19A H19C 108.7 . . ?
C18A C19A H19D 108.7 . . ?
H19C C19A H19D 107.6 . . ?
C20A C19A C18A 114(4) . . ?
C20A C19A H19C 108.7 . . ?
C20A C19A H19D 108.7 . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
N3 C21 H21A 109.1 . . ?
N3 C21 H21B 109.1 . . ?
N3 C21 H21C 107.2 . . ?
N3 C21 H21D 107.2 . . ?
H21A C21 H21B 107.8 . . ?
H21C C21 H21D 106.8 . . ?
C22 C21 N3 112.7(9) . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C22A C21 N3 120.6(13) . . ?
C22A C21 H21C 107.2 . . ?
C22A C21 H21D 107.2 . . ?
C21 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
C21 C22 C23 114.2(14) . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 C22 110.6(19) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C22A H22C 110.2 . . ?
C21 C22A H22D 110.2 . . ?
C21 C22A C23A 107.7(19) . . ?
H22C C22A H22D 108.5 . . ?
C23A C22A H22C 110.2 . . ?
C23A C22A H22D 110.2 . . ?
C22A C23A H23C 110.6 . . ?
C22A C23A H23D 110.6 . . ?
H23C C23A H23D 108.8 . . ?
C24A C23A C22A 105.6(19) . . ?
C24A C23A H23C 110.6 . . ?
C24A C23A H23D 110.6 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C25 N4 C29 108.5(10) . . ?
C33 N4 C25 115.2(10) . . ?
C33 N4 C29 104.4(11) . . ?
C33 N4 C37 110.0(11) . . ?
C37 N4 C25 107.9(10) . . ?
C37 N4 C29 110.8(12) . . ?
N4 C25 H25A 108.4 . . ?
N4 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 N4 115.3(12) . . ?
C26 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
C25 C26 H26A 106.8 . . ?
C25 C26 H26B 106.8 . . ?
C25 C26 C27 122.1(18) . . ?
H26A C26 H26B 106.7 . . ?
C27 C26 H26A 106.8 . . ?
C27 C26 H26B 106.8 . . ?
C26 C27 H27A 110.0 . . ?
C26 C27 H27B 110.0 . . ?
C26 C27 C28 108.4(17) . . ?
H27A C27 H27B 108.4 . . ?
C28 C27 H27A 110.0 . . ?
C28 C27 H27B 110.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 H29A 105.1 . . ?
N4 C29 H29B 105.1 . . ?
H29A C29 H29B 105.9 . . ?
C30 C29 N4 128.7(15) . . ?
C30 C29 H29A 105.1 . . ?
C30 C29 H29B 105.1 . . ?
C29 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
C29 C30 C31 113.5(16) . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C30 C31 H31A 110.9 . . ?
C30 C31 H31B 110.9 . . ?
H31A C31 H31B 108.9 . . ?
C32 C31 C30 104.3(18) . . ?
C32 C31 H31A 110.9 . . ?
C32 C31 H31B 110.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 H33A 108.3 . . ?
N4 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 N4 115.8(10) . . ?
C34 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
C33 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
C33 C34 C35 112.5(12) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C34 C35 C36 112.2(15) . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 H37A 106.9 . . ?
N4 C37 H37B 106.9 . . ?
H37A C37 H37B 106.7 . . ?
C38 C37 N4 121.7(12) . . ?
C38 C37 H37A 106.9 . . ?
C38 C37 H37B 106.9 . . ?
C37 C38 H38A 108.4 . . ?
C37 C38 H38B 108.4 . . ?
C37 C38 C39 115.5(15) . . ?
H38A C38 H38B 107.5 . . ?
C39 C38 H38A 108.4 . . ?
C39 C38 H38B 108.4 . . ?
C38 C39 H39A 108.0 . . ?
C38 C39 H39B 108.0 . . ?
C38 C39 C40 117.1(17) . . ?
H39A C39 H39B 107.3 . . ?
C40 C39 H39A 108.0 . . ?
C40 C39 H39B 108.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C29A N4A C25A 106.0(11) . . ?
C29A N4A C33A 108.8(13) . . ?
C33A N4A C25A 110.2(13) . . ?
C37A N4A C29A 112.9(13) . . ?
C37A N4A C25A 105.9(12) . . ?
C37A N4A C33A 112.8(12) . . ?
N4A C29A H29C 107.5 . . ?
N4A C29A H29D 107.5 . . ?
H29C C29A H29D 107.0 . . ?
C30A C29A N4A 119.1(14) . . ?
C30A C29A H29C 107.5 . . ?
C30A C29A H29D 107.5 . . ?
C29A C30A H30C 109.6 . . ?
C29A C30A H30D 109.6 . . ?
C29A C30A C31A 110.2(16) . . ?
H30C C30A H30D 108.1 . . ?
C31A C30A H30C 109.6 . . ?
C31A C30A H30D 109.6 . . ?
C30A C31A H31C 109.9 . . ?
C30A C31A H31D 109.9 . . ?
H31C C31A H31D 108.3 . . ?
C32A C31A C30A 109.0(18) . . ?
C32A C31A H31C 109.9 . . ?
C32A C31A H31D 109.9 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
N4A C25A H25C 108.7 . . ?
N4A C25A H25D 108.7 . . ?
H25C C25A H25D 107.6 . . ?
C26A C25A N4A 114.4(15) . . ?
C26A C25A H25C 108.7 . . ?
C26A C25A H25D 108.7 . . ?
C25A C26A H26C 107.4 . . ?
C25A C26A H26D 107.4 . . ?
C25A C26A C27A 120(2) . . ?
H26C C26A H26D 106.9 . . ?
C27A C26A H26C 107.4 . . ?
C27A C26A H26D 107.4 . . ?
C26A C27A H27C 109.6 . . ?
C26A C27A H27D 109.6 . . ?
C26A C27A C28A 110(2) . . ?
H27C C27A H27D 108.1 . . ?
C28A C27A H27C 109.6 . . ?
C28A C27A H27D 109.6 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
N4A C33A H33C 106.1 . . ?
N4A C33A H33D 106.1 . . ?
H33C C33A H33D 106.3 . . ?
C34A C33A N4A 125.0(15) . . ?
C34A C33A H33C 106.1 . . ?
C34A C33A H33D 106.1 . . ?
C33A C34A H34C 107.7 . . ?
C33A C34A H34D 107.8 . . ?
C33A C34A C35A 118.2(18) . . ?
H34C C34A H34D 107.1 . . ?
C35A C34A H34C 107.7 . . ?
C35A C34A H34D 107.8 . . ?
C34A C35A H35C 108.6 . . ?
C34A C35A H35D 108.6 . . ?
C34A C35A C36A 115(2) . . ?
H35C C35A H35D 107.6 . . ?
C36A C35A H35C 108.6 . . ?
C36A C35A H35D 108.6 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
N4A C37A H37C 109.0 . . ?
N4A C37A H37D 109.0 . . ?
H37C C37A H37D 107.8 . . ?
C38A C37A N4A 113.0(13) . . ?
C38A C37A H37C 109.0 . . ?
C38A C37A H37D 109.0 . . ?
C37A C38A H38C 109.7 . . ?
C37A C38A H38D 109.7 . . ?
C37A C38A C39A 109.7(17) . . ?
H38C C38A H38D 108.2 . . ?
C39A C38A H38C 109.7 . . ?
C39A C38A H38D 109.7 . . ?
C38A C39A H39C 109.4 . . ?
C38A C39A H39D 109.4 . . ?
C38A C39A C40A 111.0(19) . . ?
H39C C39A H39D 108.0 . . ?
C40A C39A H39C 109.4 . . ?
C40A C39A H39D 109.4 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
C41 C42 H42A 108.2 . . ?
C41 C42 H42B 108.2 . . ?
H42A C42 H42B 107.4 . . ?
O37 C42 C41 116(2) . . ?
O37 C42 H42A 108.2 . . ?
O37 C42 H42B 108.2 . . ?
C42 O37 C43 115(2) . . ?
O37 C43 H43A 107.6 . . ?
O37 C43 H43B 107.6 . . ?
O37 C43 C44 119(2) . . ?
H43A C43 H43B 107.0 . . ?
C44 C43 H43A 107.6 . . ?
C44 C43 H43B 107.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C45 C46 177.5(16) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

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
O2 W2 O19 Ce1 179.7(4) . . . . ?
O3 W3 O20 Ce1 179.1(3) . . . . ?
O4 W4 O21 Ce1 -179.0(3) . . . . ?
O5 W5 O22 Ce1 -180.0(4) . . . . ?
O7 W7 O31 Ce1 179.9(5) . . . . ?
O8 W8 O32 Ce1 -179.9(4) . . . . ?
O9 W9 O33 Ce1 -179.6(4) . . . . ?
O10 W10 O34 Ce1 179.2(4) . . . . ?
O11 W2 O19 Ce1 -1.5(9) . . . . ?
O12 W3 O20 Ce1 3.5(9) . . . . ?
O13 W4 O21 Ce1 0.8(9) . . . . ?
O14 W5 O22 Ce1 -0.5(9) . . . . ?
O15 W2 O19 Ce1 75.1(4) . . . . ?
O15 W3 O20 Ce1 -74.8(4) . . . . ?
O16 W3 O20 Ce1 75.6(4) . . . . ?
O16 W4 O21 Ce1 -74.4(4) . . . . ?
O17 W4 O21 Ce1 75.5(3) . . . . ?
O17 W5 O22 Ce1 -74.4(4) . . . . ?
O18 W2 O19 Ce1 -75.4(4) . . . . ?
O18 W5 O22 Ce1 75.1(4) . . . . ?
O23 W7 O31 Ce1 0.9(11) . . . . ?
O24 W8 O32 Ce1 0.0(9) . . . . ?
O25 W9 O33 Ce1 -1.9(10) . . . . ?
O26 W10 O34 Ce1 -1.9(10) . . . . ?
O27 W7 O31 Ce1 75.1(4) . . . . ?
O27 W8 O32 Ce1 -75.5(4) . . . . ?
O28 W8 O32 Ce1 75.5(4) . . . . ?
O28 W9 O33 Ce1 -74.5(4) . . . . ?
O29 W9 O33 Ce1 75.1(4) . . . . ?
O29 W10 O34 Ce1 -74.5(4) . . . . ?
O30 W7 O31 Ce1 -74.1(4) . . . . ?
O30 W10 O34 Ce1 74.4(4) . . . . ?
O35 W2 O19 Ce1 -0.5(3) . . . . ?
O35 W3 O20 Ce1 1.0(3) . . . . ?
O35 W4 O21 Ce1 0.8(3) . . . . ?
O35 W5 O22 Ce1 -0.3(3) . . . . ?
O36 W7 O31 Ce1 0.0(4) . . . . ?
O36 W8 O32 Ce1 -0.2(4) . . . . ?
O36 W9 O33 Ce1 0.7(4) . . . . ?
O36 W10 O34 Ce1 0.0(4) . . . . ?
N3 C9 C10 C11 172.7(7) . . . . ?
N3 C13 C14 C15 173.3(7) . . . . ?
N3 C17 C18 C19 168(3) . . . . ?
N3 C17 C18A C19A -160(5) . . . . ?
N3 C21 C22 C23 -171.4(17) . . . . ?
N3 C21 C22A C23A 164(3) . . . . ?
C9 N3 C13 C14 -66.3(8) . . . . ?
C9 N3 C17 C18 176(4) . . . . ?
C9 N3 C17 C18A 172(7) . . . . ?
C9 N3 C21 C22 -52.5(15) . . . . ?
C9 N3 C21 C22A -66(3) . . . . ?
C9 C10 C11 C12 179.9(8) . . . . ?
C13 N3 C9 C10 -173.8(6) . . . . ?
C13 N3 C17 C18 56(4) . . . . ?
C13 N3 C17 C18A 53(7) . . . . ?
C13 N3 C21 C22 66.2(14) . . . . ?
C13 N3 C21 C22A 52(3) . . . . ?
C13 C14 C15 C16 -177.8(8) . . . . ?
C17 N3 C9 C10 65.2(8) . . . . ?
C17 N3 C13 C14 53.3(8) . . . . ?
C17 N3 C21 C22 -172.9(13) . . . . ?
C17 N3 C21 C22A 173(3) . . . . ?
C17 C18 C19 C20 59(6) . . . . ?
C17 C18A C19A C20A -56(10) . . . . ?
C21 N3 C9 C10 -55.3(9) . . . . ?
C21 N3 C13 C14 172.9(6) . . . . ?
C21 N3 C17 C18 -62(4) . . . . ?
C21 N3 C17 C18A -66(7) . . . . ?
C21 C22 C23 C24 -68(3) . . . . ?
C21 C22A C23A C24A 172(3) . . . . ?
N4 C25 C26 C27 -141(2) . . . . ?
N4 C29 C30 C31 -160(3) . . . . ?
N4 C33 C34 C35 -174(2) . . . . ?
N4 C37 C38 C39 170(2) . . . . ?
C25 N4 C29 C30 37(3) . . . . ?
C25 N4 C33 C34 -48.3(19) . . . . ?
C25 N4 C37 C38 -176(2) . . . . ?
C25 C26 C27 C28 -121(3) . . . . ?
C29 N4 C25 C26 -175.2(16) . . . . ?
C29 N4 C33 C34 70.6(17) . . . . ?
C29 N4 C37 C38 65(3) . . . . ?
C29 C30 C31 C32 19(5) . . . . ?
C33 N4 C25 C26 -58.6(19) . . . . ?
C33 N4 C29 C30 -86(3) . . . . ?
C33 N4 C37 C38 -50(3) . . . . ?
C33 C34 C35 C36 -173(2) . . . . ?
C37 N4 C25 C26 64.7(19) . . . . ?
C37 N4 C29 C30 156(3) . . . . ?
C37 N4 C33 C34 -170.5(16) . . . . ?
C37 C38 C39 C40 46(4) . . . . ?
N4A C29A C30A C31A -137(3) . . . . ?
N4A C25A C26A C27A 124(3) . . . . ?
N4A C33A C34A C35A -159(3) . . . . ?
N4A C37A C38A C39A -142(2) . . . . ?
C29A N4A C25A C26A -76(2) . . . . ?
C29A N4A C33A C34A -128(3) . . . . ?
C29A N4A C37A C38A -55(2) . . . . ?
C29A C30A C31A C32A 173(4) . . . . ?
C25A N4A C29A C30A -159(2) . . . . ?
C25A N4A C33A C34A 116(3) . . . . ?
C25A N4A C37A C38A 60(2) . . . . ?
C25A C26A C27A C28A 92(4) . . . . ?
C33A N4A C29A C30A 83(2) . . . . ?
C33A N4A C25A C26A 41(2) . . . . ?
C33A N4A C37A C38A -179(2) . . . . ?
C33A C34A C35A C36A -46(5) . . . . ?
C37A N4A C29A C30A -43(3) . . . . ?
C37A N4A C25A C26A 163(2) . . . . ?
C37A N4A C33A C34A -2(3) . . . . ?
C37A C38A C39A C40A -169(3) . . . . ?
C41 C42 O37 C43 -174(4) . . . . ?
C42 O37 C43 C44 153(4) . . . . ?

_olex2_submission_original_sample_id matds35
_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 1.491
_oxdiff_exptl_absorpt_empirical_full_min 0.764
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_matds37
_database_code_depnum_ccdc_archive 'CCDC 2481876'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2025-08-21 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;

_vrf_PLAT302_matds37             
;
PROBLEM: _G Anion/Solvent/Minor-Residue Disorder (Resd    2) .. 18% 
         _G Anion/Solvent/Minor-Residue Disorder (Resd  5-6) .. 100% 
RESPONSE: Butyl group C53-C56 and the diethyl ether solvent molecule
are modeled as disordered over two positions each (0.630(7):0.370(7)).
The common disorder ratio is due to their adjacency.
;

_vrf_PLAT860_matds37             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 96 
RESPONSE: Analogous bond lengths and angles between the two positions
of the disordered species were restrained to be similar. Anisotropic
displacement parameters for proximal atoms were restrained to be
similar.
;

_audit_creation_date             2025-05-15
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H24 Ce Mo10 N2 O36, 3(C16 H36 N), C4 H10 O'
_chemical_formula_sum            'C60 H142 Ce Mo10 N5 O37'
_chemical_formula_weight         2625.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
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'
Ce Ce -1.8482 9.6596 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.92560(10)
_cell_length_b                   22.61610(10)
_cell_length_c                   18.27070(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.1910(10)
_cell_angle_gamma                90
_cell_volume                     9392.23(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    110266
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      80.0360
_cell_measurement_theta_min      2.5180
_shelx_estimated_absorpt_T_max   0.406
_shelx_estimated_absorpt_T_min   0.158
_exptl_absorpt_coefficient_mu    14.876
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5244
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.074
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            162835
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.624
_diffrn_reflns_theta_min         2.756
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00 111.00   0.50    0.77    --  113.25-125.00-120.00  134
  2  ω     44.00 111.00   0.50    0.77    --  113.25-125.00 -60.00  134
  3  ω     44.00 111.00   0.50    0.77    --  113.25-125.00 -30.00  134
  4  ω     42.00 106.00   0.50    0.77    --  113.25 -94.00   0.00  128
  5  ω     44.00 111.00   0.50    0.77    --  113.25-125.00 120.00  134
  6  ω     42.00 106.00   0.50    0.77    --  113.25 -94.00 120.00  128
  7  ω    -24.00  65.00   0.50    0.19    --   47.28 -64.00  88.00  178
  8  ω     42.00  79.00   0.50    0.77    --  113.25 -61.00 150.00   74
  9  ω     42.00  79.00   0.50    0.77    --  113.25 -61.00 120.00   74
 10  ω     42.00  84.00   0.50    0.77    --  113.25 -64.00  88.00   84
 11  ω     42.00  79.00   0.50    0.77    --  113.25 -61.00  60.00   74
 12  ω    -27.00  26.00   0.50    0.19    --   47.28 -19.00 -90.00  106
 13  ω     42.00  79.00   0.50    0.77    --  113.25 -61.00 -90.00   74
 14  ω     42.00  79.00   0.50    0.77    --  113.25 -61.00-120.00   74
 15  ω     41.00 111.00   0.50    0.77    --  113.25   0.00-150.00  140
 16  ω     91.00 178.00   0.50    0.77    --  113.25  77.00-180.00  174
 17  ω     96.00 178.00   0.50    0.77    --  113.25  64.00-135.00  164
 18  ω     97.00 178.00   0.50    0.77    --  113.25  61.00 -60.00  162
 19  ω     97.00 178.00   0.50    0.77    --  113.25  61.00 -60.00  162
 20  ω    101.00 167.00   0.50    0.77    --  113.25  45.00 -90.00  132
 21  ω    101.00 178.00   0.50    0.77    --  113.25  45.00 -30.00  154
 22  ω    101.00 178.00   0.50    0.77    --  113.25  30.00  30.00  154
 23  ω     97.00 178.00   0.50    0.77    --  113.25  61.00 150.00  162
 24  ω     32.00 120.00   0.50    0.19    --   47.28  57.00 150.00  176
 25  ω     32.00 120.00   0.50    0.19    --   47.28  57.00  60.00  176
 26  ω     25.00 120.00   0.50    0.19    --   47.28  77.00   0.00  190
 27  ω     32.00 120.00   0.50    0.19    --   47.28  57.00 -30.00  176
 28  ω     32.00 120.00   0.50    0.19    --   47.28  57.00 -90.00  176
 29  ω     30.00 120.00   0.50    0.19    --   47.28  64.00-135.00  180
 30  ω    -65.00  25.00   0.50    0.19    --  -47.28  64.00-135.00  180
 31  ω    -65.00  25.00   0.50    0.19    --  -47.28  64.00-135.00  180
 32  ω    -72.00 -19.00   0.50    0.77    --  -91.75  64.00-135.00  106
 33  ω    -14.00  28.00   0.50    0.19    --  -47.28  19.00  30.00   84
 34  ω    -67.00 -19.00   0.50    0.77    --  -91.75  61.00  60.00   96
 35  ω    -86.00 -13.00   0.50    0.19    --  -47.28 125.00 -30.00  146
 36  ω   -119.00 -30.00   0.50    0.19    --  -47.28 -64.00  88.00  178
 37  ω   -163.00 -74.00   0.50    0.77    --  -91.75 -64.00  88.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0494870000
_diffrn_orient_matrix_UB_12      0.0464971000
_diffrn_orient_matrix_UB_13      0.0228197000
_diffrn_orient_matrix_UB_21      0.0214158000
_diffrn_orient_matrix_UB_22      -0.0202599000
_diffrn_orient_matrix_UB_23      -0.0672240000
_diffrn_orient_matrix_UB_31      -0.0410463000
_diffrn_orient_matrix_UB_32      0.0454554000
_diffrn_orient_matrix_UB_33      -0.0533106000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19589
_reflns_number_total             20285
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1112
_refine_ls_number_reflns         20285
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0263
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²+21.5961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0667
_refine_special_details          
;
Butyl group C53-C56 and the diethyl ether solvent molecule are
modeled as disordered over two positions each (0.630(7):0.370(7)).
The common disorder ratio is due to their adjacency.
 
Analogous bond lengths and angles between the two positions of
the disordered species were restrained to be similar. Anisotropic
displacement parameters for proximal atoms were restrained to be
similar.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 1.2A
All non-hydrogen atoms have similar U: within 0.4A with sigma of 0.002 and
sigma for terminal atoms of 0.004 within 0.4A
3. Same fragment restrains
{C57, C58, O37, C59, C60} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C57A, C58A, O37A, C59A, C60A}
{C60, C59, O37, C58, C57} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C57, C58, O37, C59, C60}
{C53, C54A, C55A, C56A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C53, C54, C55, C56}
4. Others
 Sof(H53C)=Sof(H53D)=Sof(C57A)=Sof(H57D)=Sof(H57E)=Sof(H57F)=Sof(C58A)=
 Sof(H58C)=Sof(H58D)=Sof(O37A)=Sof(C59A)=Sof(H59C)=Sof(H59D)=Sof(C60A)=
 Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C54A)=Sof(H54C)=Sof(H54D)=Sof(C55A)=
 Sof(H55C)=Sof(H55D)=Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(1)
 Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)=Sof(H55B)=
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(O37)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C60)=
 Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C21(H21A,H21B),
  C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
  C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B), C46(H46A,
 H46B), C47(H47A,H47B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B),
 C53(H53A,H53B), C53(H53C,H53D), C54(H54A,H54B), C55(H55A,H55B), C58(H58A,H58B),
  C59(H59A,H59B), C58A(H58C,H58D), C59A(H59C,H59D), C54A(H54C,H54D), C55A(H55C,
 H55D)
5.b Me refined with riding coordinates:
 C57(H57A,H57B,H57C), C60(H60A,H60B,H60C), C57A(H57D,H57E,H57F), C60A(H60D,
 H60E,H60F)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,
 H12C), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C28(H28A,
 H28B,H28C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C40(H40A,H40B,H40C),
 C44(H44A,H44B,H44C), C48(H48A,H48B,H48C), C52(H52A,H52B,H52C), C56(H56A,H56B,
 H56C), C56A(H56D,H56E,H56F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Ce1 Ce 0.24081(2) 0.48549(2) 0.24115(2) 0.01542(4) Uani 1 1 d . . . . .
Mo1 Mo 0.42384(2) 0.41502(2) 0.12320(2) 0.02141(5) Uani 1 1 d . . . . .
Mo2 Mo 0.33625(2) 0.53635(2) 0.11521(2) 0.01856(5) Uani 1 1 d . . . . .
Mo3 Mo 0.27410(2) 0.40780(2) 0.06889(2) 0.01754(5) Uani 1 1 d . . . . .
Mo4 Mo 0.34958(2) 0.35694(2) 0.23766(2) 0.01574(5) Uani 1 1 d . . . . .
Mo5 Mo 0.41105(2) 0.48472(2) 0.28281(2) 0.01902(5) Uani 1 1 d . . . . .
Mo6 Mo 0.06012(2) 0.57053(2) 0.35497(2) 0.01487(5) Uani 1 1 d . . . . .
Mo7 Mo 0.18431(2) 0.48529(2) 0.41776(2) 0.01564(5) Uani 1 1 d . . . . .
Mo8 Mo 0.19509(2) 0.61643(2) 0.35078(2) 0.01498(5) Uani 1 1 d . . . . .
Mo9 Mo 0.09670(2) 0.58059(2) 0.18952(2) 0.01470(5) Uani 1 1 d . . . . .
Mo10 Mo 0.08566(2) 0.44965(2) 0.25688(2) 0.01544(5) Uani 1 1 d . . . . .
O1 O 0.52260(14) 0.38237(14) 0.0646(2) 0.0507(9) Uani 1 1 d . . . . .
O2 O 0.33881(10) 0.59929(11) 0.06603(15) 0.0277(5) Uani 1 1 d . . . . .
O3 O 0.23022(11) 0.37660(11) -0.01373(13) 0.0264(5) Uani 1 1 d . . . . .
O4 O 0.36190(10) 0.28813(10) 0.27670(13) 0.0218(4) Uani 1 1 d . . . . .
O5 O 0.46807(10) 0.51035(11) 0.35736(15) 0.0289(5) Uani 1 1 d . . . . .
O6 O -0.03737(11) 0.60234(11) 0.41636(15) 0.0290(5) Uani 1 1 d . U . . .
O7 O 0.20897(10) 0.45573(10) 0.50752(13) 0.0234(5) Uani 1 1 d . . . . .
O8 O 0.22892(10) 0.67986(10) 0.39159(13) 0.0223(4) Uani 1 1 d . . . . .
O9 O 0.05887(9) 0.61872(10) 0.10930(12) 0.0206(4) Uani 1 1 d . . . . .
O10 O 0.03807(10) 0.39246(10) 0.22690(13) 0.0238(5) Uani 1 1 d . . . . .
O11 O 0.40713(10) 0.49637(10) 0.07734(14) 0.0248(5) Uani 1 1 d . . . . .
O12 O 0.35397(10) 0.38799(10) 0.03498(13) 0.0240(5) Uani 1 1 d . . . . .
O13 O 0.42097(9) 0.34218(10) 0.18138(13) 0.0206(4) Uani 1 1 d . . . . .
O14 O 0.47361(9) 0.45548(10) 0.22122(15) 0.0254(5) Uani 1 1 d . . . . .
O15 O 0.28934(10) 0.48467(10) 0.03561(13) 0.0219(4) Uani 1 1 d . . . . .
O16 O 0.30316(9) 0.34014(9) 0.13331(12) 0.0184(4) Uani 1 1 d . . . . .
O17 O 0.41280(9) 0.40193(10) 0.30475(12) 0.0202(4) Uani 1 1 d . . . . .
O18 O 0.40038(10) 0.54631(10) 0.20815(14) 0.0233(5) Uani 1 1 d . . . . .
O19 O 0.28083(9) 0.54749(10) 0.15816(12) 0.0200(4) Uani 1 1 d . . . . .
O20 O 0.22672(9) 0.43234(10) 0.11909(12) 0.0192(4) Uani 1 1 d . . . . .
O21 O 0.29265(9) 0.38713(9) 0.26713(12) 0.0184(4) Uani 1 1 d . . . . .
O22 O 0.34726(9) 0.50085(10) 0.30711(12) 0.0208(4) Uani 1 1 d . . . . .
O23 O 0.10773(10) 0.52441(9) 0.44676(12) 0.0189(4) Uani 1 1 d . . . . .
O24 O 0.11845(9) 0.63669(9) 0.39328(11) 0.0168(4) Uani 1 1 d . . . . .
O25 O 0.03103(9) 0.60588(9) 0.24976(12) 0.0168(4) Uani 1 1 d . . . . .
O26 O 0.02307(9) 0.49332(9) 0.30841(12) 0.0175(4) Uani 1 1 d . . . . .
O27 O 0.21239(9) 0.56482(9) 0.43869(11) 0.0176(4) Uani 1 1 d . . . . .
O28 O 0.13962(9) 0.64177(9) 0.25639(12) 0.0176(4) Uani 1 1 d . . . . .
O29 O 0.05259(9) 0.50860(9) 0.17984(12) 0.0176(4) Uani 1 1 d . . . . .
O30 O 0.12379(9) 0.43100(9) 0.36384(12) 0.0187(4) Uani 1 1 d . . . . .
O31 O 0.23501(9) 0.46405(9) 0.37111(12) 0.0187(4) Uani 1 1 d . . . . .
O32 O 0.24369(9) 0.58141(9) 0.30993(12) 0.0184(4) Uani 1 1 d . . . . .
O33 O 0.15674(9) 0.54927(9) 0.16828(12) 0.0182(4) Uani 1 1 d . . . . .
O34 O 0.14685(9) 0.43362(9) 0.22704(12) 0.0184(4) Uani 1 1 d . . . . .
O35 O 0.35552(9) 0.44117(9) 0.16839(12) 0.0175(4) Uani 1 1 d . . . . .
O36 O 0.12813(8) 0.53829(9) 0.31275(11) 0.0140(4) Uani 1 1 d . . . . .
N1 N 0.48180(14) 0.39550(13) 0.08658(19) 0.0311(7) Uani 1 1 d . . . . .
N2 N 0.00247(12) 0.59122(12) 0.39184(15) 0.0201(5) Uani 1 1 d . U . . .
N3 N 0.20422(11) 0.29570(11) 0.57000(14) 0.0181(5) Uani 1 1 d . . . . .
N4 N 0.13511(11) 0.58949(11) 0.94017(14) 0.0168(5) Uani 1 1 d . . . . .
N5 N 0.60542(12) 0.39678(13) 0.48100(17) 0.0247(6) Uani 1 1 d . . . . .
C1 C 0.43110(19) 0.52593(18) 0.0248(3) 0.0395(10) Uani 1 1 d . . . . .
H1A H 0.399060 0.538599 -0.020576 0.059 Uiso 1 1 calc R U . . .
H1B H 0.457155 0.498891 0.008894 0.059 Uiso 1 1 calc R U . . .
H1C H 0.453520 0.560580 0.050078 0.059 Uiso 1 1 calc R U . . .
C2 C 0.35069(18) 0.39466(18) -0.0441(2) 0.0332(8) Uani 1 1 d . . . . .
H2A H 0.319423 0.369225 -0.076183 0.050 Uiso 1 1 calc R U . . .
H2B H 0.388379 0.383354 -0.050640 0.050 Uiso 1 1 calc R U . . .
H2C H 0.342006 0.435987 -0.059644 0.050 Uiso 1 1 calc R U . . .
C3 C 0.4539(2) 0.29019(18) 0.1877(3) 0.0452(11) Uani 1 1 d . . . . .
H3A H 0.482616 0.287799 0.239353 0.068 Uiso 1 1 calc R U . . .
H3B H 0.474564 0.290417 0.149106 0.068 Uiso 1 1 calc R U . . .
H3C H 0.427529 0.255942 0.179143 0.068 Uiso 1 1 calc R U . . .
C4 C 0.51913(15) 0.49599(16) 0.2190(3) 0.0328(8) Uani 1 1 d . . . . .
H4A H 0.501378 0.531909 0.191385 0.049 Uiso 1 1 calc R U . . .
H4B H 0.544370 0.477515 0.192290 0.049 Uiso 1 1 calc R U . . .
H4C H 0.542756 0.506246 0.271650 0.049 Uiso 1 1 calc R U . . .
C5 C 0.09605(17) 0.51304(18) 0.5169(2) 0.0316(8) Uani 1 1 d . . . . .
H5A H 0.092556 0.470307 0.523257 0.047 Uiso 1 1 calc R U . . .
H5B H 0.059195 0.532406 0.516004 0.047 Uiso 1 1 calc R U . . .
H5C H 0.128344 0.528554 0.560053 0.047 Uiso 1 1 calc R U . . .
C6 C 0.13113(15) 0.66096(14) 0.46861(17) 0.0229(6) Uani 1 1 d . . . . .
H6A H 0.158225 0.634726 0.505879 0.034 Uiso 1 1 calc R U . . .
H6B H 0.094569 0.664926 0.481657 0.034 Uiso 1 1 calc R U . . .
H6C H 0.149337 0.699953 0.470139 0.034 Uiso 1 1 calc R U . . .
C7 C -0.02976(13) 0.61178(15) 0.20614(18) 0.0227(6) Uani 1 1 d . . . . .
H7A H -0.045704 0.572990 0.186296 0.034 Uiso 1 1 calc R U . . .
H7B H -0.033732 0.638883 0.162951 0.034 Uiso 1 1 calc R U . . .
H7C H -0.051501 0.627526 0.239268 0.034 Uiso 1 1 calc R U . . .
C8 C -0.01357(14) 0.45881(14) 0.34032(19) 0.0231(6) Uani 1 1 d . . . . .
H8A H 0.009947 0.443171 0.390509 0.035 Uiso 1 1 calc R U . . .
H8B H -0.030545 0.425931 0.305552 0.035 Uiso 1 1 calc R U . . .
H8C H -0.045258 0.483636 0.346810 0.035 Uiso 1 1 calc R U . . .
C9 C 0.23961(14) 0.34574(13) 0.61751(18) 0.0202(6) Uani 1 1 d . . . . .
H9A H 0.217501 0.361799 0.650717 0.024 Uiso 1 1 calc R U . . .
H9B H 0.242905 0.377711 0.582072 0.024 Uiso 1 1 calc R U . . .
C10 C 0.30097(14) 0.32962(14) 0.66815(18) 0.0235(6) Uani 1 1 d . . . . .
H10A H 0.325494 0.318467 0.635577 0.028 Uiso 1 1 calc R U . . .
H10B H 0.298983 0.295287 0.700860 0.028 Uiso 1 1 calc R U . . .
C11 C 0.32881(16) 0.38232(16) 0.7191(2) 0.0298(7) Uani 1 1 d . . . . .
H11A H 0.329179 0.416892 0.686034 0.036 Uiso 1 1 calc R U . . .
H11B H 0.304494 0.392624 0.752297 0.036 Uiso 1 1 calc R U . . .
C12 C 0.39143(17) 0.36931(18) 0.7697(2) 0.0357(8) Uani 1 1 d . . . . .
H12A H 0.391631 0.333607 0.800199 0.054 Uiso 1 1 calc R U . . .
H12B H 0.406340 0.402790 0.804373 0.054 Uiso 1 1 calc R U . . .
H12C H 0.416607 0.363158 0.737140 0.054 Uiso 1 1 calc R U . . .
C13 C 0.19538(13) 0.24657(13) 0.62222(18) 0.0195(6) Uani 1 1 d . . . . .
H13A H 0.168747 0.216582 0.589870 0.023 Uiso 1 1 calc R U . . .
H13B H 0.233784 0.227183 0.646695 0.023 Uiso 1 1 calc R U . . .
C14 C 0.17024(14) 0.26581(14) 0.68529(18) 0.0203(6) Uani 1 1 d . . . . .
H14A H 0.133085 0.287780 0.662358 0.024 Uiso 1 1 calc R U . . .
H14B H 0.198395 0.292371 0.721855 0.024 Uiso 1 1 calc R U . . .
C15 C 0.15866(15) 0.21139(14) 0.72792(18) 0.0231(6) Uani 1 1 d . . . . .
H15A H 0.195983 0.189611 0.750456 0.028 Uiso 1 1 calc R U . . .
H15B H 0.130925 0.184822 0.690808 0.028 Uiso 1 1 calc R U . . .
C16 C 0.13294(16) 0.22794(16) 0.79206(19) 0.0276(7) Uani 1 1 d . . . . .
H16A H 0.128437 0.192201 0.820019 0.041 Uiso 1 1 calc R U . . .
H16B H 0.094442 0.246648 0.769503 0.041 Uiso 1 1 calc R U . . .
H16C H 0.159491 0.255579 0.827735 0.041 Uiso 1 1 calc R U . . .
C17 C 0.14529(13) 0.32227(14) 0.52272(18) 0.0200(6) Uani 1 1 d . . . . .
H17A H 0.128530 0.343838 0.558164 0.024 Uiso 1 1 calc R U . . .
H17B H 0.152700 0.351597 0.486595 0.024 Uiso 1 1 calc R U . . .
C18 C 0.09959(14) 0.27855(14) 0.47667(18) 0.0206(6) Uani 1 1 d . . . . .
H18A H 0.087704 0.251997 0.512268 0.025 Uiso 1 1 calc R U . . .
H18B H 0.116727 0.254016 0.444192 0.025 Uiso 1 1 calc R U . . .
C19 C 0.04568(14) 0.31150(15) 0.42562(19) 0.0238(6) Uani 1 1 d . . . . .
H19A H 0.028845 0.336009 0.458445 0.029 Uiso 1 1 calc R U . . .
H19B H 0.057966 0.338318 0.390631 0.029 Uiso 1 1 calc R U . . .
C20 C -0.00126(16) 0.26952(18) 0.3780(2) 0.0350(8) Uani 1 1 d . . . . .
H20A H 0.014794 0.246165 0.344063 0.053 Uiso 1 1 calc R U . . .
H20B H -0.035176 0.292343 0.346876 0.053 Uiso 1 1 calc R U . . .
H20C H -0.013672 0.242984 0.412441 0.053 Uiso 1 1 calc R U . . .
C21 C 0.23618(14) 0.26873(14) 0.51800(17) 0.0196(6) Uani 1 1 d . . . . .
H21A H 0.210854 0.237510 0.486446 0.024 Uiso 1 1 calc R U . . .
H21B H 0.272440 0.249375 0.550907 0.024 Uiso 1 1 calc R U . . .
C22 C 0.25317(15) 0.31169(15) 0.46384(18) 0.0239(6) Uani 1 1 d . . . . .
H22A H 0.278152 0.343630 0.494228 0.029 Uiso 1 1 calc R U . . .
H22B H 0.217273 0.329915 0.428368 0.029 Uiso 1 1 calc R U . . .
C23 C 0.28686(16) 0.27865(16) 0.4171(2) 0.0287(7) Uani 1 1 d . . . . .
H23A H 0.263932 0.243324 0.393219 0.034 Uiso 1 1 calc R U . . .
H23B H 0.289990 0.304691 0.374991 0.034 Uiso 1 1 calc R U . . .
C24 C 0.34828(16) 0.25922(17) 0.4647(2) 0.0320(8) Uani 1 1 d . . . . .
H24A H 0.368578 0.242083 0.430702 0.048 Uiso 1 1 calc R U . . .
H24B H 0.345424 0.229568 0.502491 0.048 Uiso 1 1 calc R U . . .
H24C H 0.370436 0.293480 0.491620 0.048 Uiso 1 1 calc R U . . .
C25 C 0.10455(13) 0.63781(14) 0.88436(17) 0.0196(6) Uani 1 1 d . . . . .
H25A H 0.134892 0.663436 0.874299 0.024 Uiso 1 1 calc R U . . .
H25B H 0.081975 0.619228 0.834900 0.024 Uiso 1 1 calc R U . . .
C26 C 0.06319(14) 0.67618(14) 0.91182(18) 0.0207(6) Uani 1 1 d . . . . .
H26A H 0.084619 0.693450 0.962632 0.025 Uiso 1 1 calc R U . . .
H26B H 0.030577 0.651735 0.917846 0.025 Uiso 1 1 calc R U . . .
C27 C 0.03828(14) 0.72574(14) 0.85384(19) 0.0223(6) Uani 1 1 d . . . . .
H27A H 0.070578 0.752175 0.851192 0.027 Uiso 1 1 calc R U . . .
H27B H 0.019901 0.708557 0.802043 0.027 Uiso 1 1 calc R U . . .
C28 C -0.00699(15) 0.76097(16) 0.8774(2) 0.0293(7) Uani 1 1 d . . . . .
H28A H -0.039033 0.734782 0.879691 0.044 Uiso 1 1 calc R U . . .
H28B H -0.022765 0.792339 0.839584 0.044 Uiso 1 1 calc R U . . .
H28C H 0.011482 0.778631 0.928209 0.044 Uiso 1 1 calc R U . . .
C29 C 0.08907(13) 0.54596(13) 0.94957(17) 0.0180(6) Uani 1 1 d . . . . .
H29A H 0.067649 0.564646 0.981937 0.022 Uiso 1 1 calc R U . . .
H29B H 0.060234 0.538441 0.898255 0.022 Uiso 1 1 calc R U . . .
C30 C 0.11346(14) 0.48714(13) 0.98536(18) 0.0193(6) Uani 1 1 d . . . . .
H30A H 0.145529 0.494016 1.034132 0.023 Uiso 1 1 calc R U . . .
H30B H 0.129979 0.465214 0.949953 0.023 Uiso 1 1 calc R U . . .
C31 C 0.06467(13) 0.45044(14) 1.00131(18) 0.0201(6) Uani 1 1 d . . . . .
H31A H 0.052132 0.469946 1.042118 0.024 Uiso 1 1 calc R U . . .
H31B H 0.030260 0.448822 0.954083 0.024 Uiso 1 1 calc R U . . .
C32 C 0.08497(15) 0.38785(14) 1.0265(2) 0.0253(7) Uani 1 1 d . . . . .
H32A H 0.117834 0.389220 1.074652 0.038 Uiso 1 1 calc R U . . .
H32B H 0.097800 0.368542 0.986489 0.038 Uiso 1 1 calc R U . . .
H32C H 0.052370 0.365446 1.034723 0.038 Uiso 1 1 calc R U . . .
C33 C 0.16782(13) 0.61511(14) 1.01912(17) 0.0191(6) Uani 1 1 d . . . . .
H33A H 0.138406 0.629273 1.043010 0.023 Uiso 1 1 calc R U . . .
H33B H 0.190371 0.582871 1.051919 0.023 Uiso 1 1 calc R U . . .
C34 C 0.20984(14) 0.66554(14) 1.01963(18) 0.0223(6) Uani 1 1 d . . . . .
H34A H 0.188604 0.697174 0.984404 0.027 Uiso 1 1 calc R U . . .
H34B H 0.241995 0.651083 1.000904 0.027 Uiso 1 1 calc R U . . .
C35 C 0.23575(16) 0.69053(15) 1.1008(2) 0.0286(7) Uani 1 1 d . . . . .
H35A H 0.203612 0.705967 1.118832 0.034 Uiso 1 1 calc R U . . .
H35B H 0.255865 0.658538 1.136239 0.034 Uiso 1 1 calc R U . . .
C36 C 0.27940(18) 0.73998(17) 1.1026(3) 0.0382(9) Uani 1 1 d . . . . .
H36A H 0.294694 0.755773 1.155046 0.057 Uiso 1 1 calc R U . . .
H36B H 0.259577 0.771581 1.067338 0.057 Uiso 1 1 calc R U . . .
H36C H 0.312004 0.724382 1.086634 0.057 Uiso 1 1 calc R U . . .
C37 C 0.17978(13) 0.55940(14) 0.90899(18) 0.0202(6) Uani 1 1 d . . . . .
H37A H 0.201245 0.529401 0.946812 0.024 Uiso 1 1 calc R U . . .
H37B H 0.208789 0.589306 0.904593 0.024 Uiso 1 1 calc R U . . .
C38 C 0.15409(15) 0.52942(15) 0.83111(19) 0.0240(6) Uani 1 1 d . . . . .
H38A H 0.116929 0.509176 0.828984 0.029 Uiso 1 1 calc R U . . .
H38B H 0.145283 0.559405 0.789586 0.029 Uiso 1 1 calc R U . . .
C39 C 0.19789(18) 0.48483(19) 0.8194(2) 0.0392(9) Uani 1 1 d . . . . .
H39A H 0.204609 0.453697 0.859317 0.047 Uiso 1 1 calc R U . . .
H39B H 0.235904 0.504855 0.825712 0.047 Uiso 1 1 calc R U . . .
C40 C 0.1763(2) 0.4563(3) 0.7398(3) 0.0556(14) Uani 1 1 d . . . . .
H40A H 0.172567 0.486552 0.700234 0.083 Uiso 1 1 calc R U . . .
H40B H 0.137984 0.437700 0.732618 0.083 Uiso 1 1 calc R U . . .
H40C H 0.204650 0.426179 0.735580 0.083 Uiso 1 1 calc R U . . .
C41 C 0.55074(15) 0.36181(16) 0.4383(2) 0.0282(7) Uani 1 1 d . . . . .
H41A H 0.532791 0.379874 0.386942 0.034 Uiso 1 1 calc R U . . .
H41B H 0.521906 0.365002 0.466925 0.034 Uiso 1 1 calc R U . . .
C42 C 0.56229(15) 0.29646(16) 0.4277(2) 0.0279(7) Uani 1 1 d . . . . .
H42A H 0.594655 0.282408 0.472736 0.034 Uiso 1 1 calc R U . . .
H42B H 0.574884 0.291643 0.381304 0.034 Uiso 1 1 calc R U . . .
C43 C 0.50749(16) 0.25889(17) 0.4190(2) 0.0319(8) Uani 1 1 d . . . . .
H43A H 0.495722 0.262454 0.466194 0.038 Uiso 1 1 calc R U . . .
H43B H 0.474687 0.273749 0.375079 0.038 Uiso 1 1 calc R U . . .
C44 C 0.5189(2) 0.19430(19) 0.4056(3) 0.0451(10) Uani 1 1 d . . . . .
H44A H 0.524005 0.189847 0.354753 0.068 Uiso 1 1 calc R U . . .
H44B H 0.485414 0.170348 0.408147 0.068 Uiso 1 1 calc R U . . .
H44C H 0.554636 0.181067 0.445389 0.068 Uiso 1 1 calc R U . . .
C45 C 0.63338(14) 0.37319(15) 0.56242(19) 0.0249(7) Uani 1 1 d . . . . .
H45A H 0.657015 0.337858 0.559467 0.030 Uiso 1 1 calc R U . . .
H45B H 0.660836 0.403532 0.592580 0.030 Uiso 1 1 calc R U . . .
C46 C 0.59121(15) 0.35654(15) 0.6062(2) 0.0260(7) Uani 1 1 d . . . . .
H46A H 0.567232 0.322109 0.581228 0.031 Uiso 1 1 calc R U . . .
H46B H 0.564294 0.389976 0.605262 0.031 Uiso 1 1 calc R U . . .
C47 C 0.62611(16) 0.34124(16) 0.6898(2) 0.0289(7) Uani 1 1 d . . . . .
H47A H 0.655659 0.310504 0.690167 0.035 Uiso 1 1 calc R U . . .
H47B H 0.647366 0.376835 0.715661 0.035 Uiso 1 1 calc R U . . .
C48 C 0.58595(19) 0.31884(19) 0.7344(2) 0.0394(9) Uani 1 1 d . . . . .
H48A H 0.556009 0.348761 0.732945 0.059 Uiso 1 1 calc R U . . .
H48B H 0.609353 0.311174 0.787966 0.059 Uiso 1 1 calc R U . . .
H48C H 0.566718 0.282195 0.710769 0.059 Uiso 1 1 calc R U . . .
C49 C 0.58584(14) 0.46088(15) 0.4837(2) 0.0258(7) Uani 1 1 d . . . . .
H49A H 0.561047 0.472487 0.431421 0.031 Uiso 1 1 calc R U . . .
H49B H 0.561012 0.463012 0.518016 0.031 Uiso 1 1 calc R U . . .
C50 C 0.63564(15) 0.50553(16) 0.5116(2) 0.0273(7) Uani 1 1 d . . . . .
H50A H 0.659492 0.505880 0.476020 0.033 Uiso 1 1 calc R U . . .
H50B H 0.661546 0.494062 0.563366 0.033 Uiso 1 1 calc R U . . .
C51 C 0.61016(17) 0.56772(16) 0.5151(2) 0.0312(8) Uani 1 1 d . . . . .
H51A H 0.578860 0.564859 0.539856 0.037 Uiso 1 1 calc R U . . .
H51B H 0.641623 0.593434 0.547756 0.037 Uiso 1 1 calc R U . . .
C52 C 0.58479(18) 0.59622(18) 0.4363(2) 0.0379(9) Uani 1 1 d . . . . .
H52A H 0.616002 0.601129 0.412540 0.057 Uiso 1 1 calc R U . . .
H52B H 0.568302 0.634980 0.441977 0.057 Uiso 1 1 calc R U . . .
H52C H 0.553719 0.570924 0.403522 0.057 Uiso 1 1 calc R U . . .
C53 C 0.65184(15) 0.39240(16) 0.4403(2) 0.0283(7) Uani 1 1 d D . . . .
H53A H 0.688462 0.410358 0.474448 0.034 Uiso 0.630(7) 1 calc R U P A 1
H53B H 0.660035 0.349939 0.435369 0.034 Uiso 0.630(7) 1 calc R U P A 1
H53C H 0.686073 0.417172 0.467824 0.034 Uiso 0.370(7) 1 calc R U P A 2
H53D H 0.665449 0.350941 0.441990 0.034 Uiso 0.370(7) 1 calc R U P A 2
C54 C 0.6390(4) 0.4204(8) 0.3613(5) 0.028(2) Uani 0.630(7) 1 d D U P A 1
H54A H 0.628675 0.462561 0.363739 0.034 Uiso 0.630(7) 1 calc R U P A 1
H54B H 0.605200 0.400191 0.324219 0.034 Uiso 0.630(7) 1 calc R U P A 1
C55 C 0.6930(4) 0.4152(6) 0.3344(5) 0.038(2) Uani 0.630(7) 1 d D U P A 1
H55A H 0.706116 0.373428 0.338347 0.046 Uiso 0.630(7) 1 calc R U P A 1
H55B H 0.725433 0.439113 0.368522 0.046 Uiso 0.630(7) 1 calc R U P A 1
C56 C 0.6800(3) 0.4363(3) 0.2513(4) 0.0449(18) Uani 0.630(7) 1 d D . P A 1
H56A H 0.648472 0.412104 0.217320 0.067 Uiso 0.630(7) 1 calc R U P A 1
H56B H 0.715515 0.432472 0.235783 0.067 Uiso 0.630(7) 1 calc R U P A 1
H56C H 0.667616 0.477769 0.247461 0.067 Uiso 0.630(7) 1 calc R U P A 1
C57 C 0.1658(4) 0.8274(5) 0.1716(5) 0.041(2) Uani 0.630(7) 1 d D U P A 1
H57A H 0.134184 0.810845 0.128533 0.061 Uiso 0.630(7) 1 calc R U P A 1
H57B H 0.159302 0.869948 0.175451 0.061 Uiso 0.630(7) 1 calc R U P A 1
H57C H 0.203704 0.820996 0.162797 0.061 Uiso 0.630(7) 1 calc R U P A 1
C58 C 0.1661(3) 0.7977(4) 0.2448(4) 0.0424(17) Uani 0.630(7) 1 d D U P A 1
H58A H 0.127517 0.803652 0.253032 0.051 Uiso 0.630(7) 1 calc R U P A 1
H58B H 0.171940 0.754676 0.240373 0.051 Uiso 0.630(7) 1 calc R U P A 1
O37 O 0.2122(2) 0.8206(2) 0.3108(3) 0.0370(12) Uani 0.630(7) 1 d D U P A 1
C59 C 0.2694(3) 0.7968(3) 0.3161(4) 0.0383(16) Uani 0.630(7) 1 d D U P A 1
H59A H 0.283106 0.813898 0.274803 0.046 Uiso 0.630(7) 1 calc R U P A 1
H59B H 0.266500 0.753416 0.308875 0.046 Uiso 0.630(7) 1 calc R U P A 1
C60 C 0.3128(4) 0.8111(5) 0.3936(4) 0.050(2) Uani 0.630(7) 1 d D U P A 1
H60A H 0.351412 0.794789 0.396592 0.075 Uiso 0.630(7) 1 calc R U P A 1
H60B H 0.315934 0.854118 0.400272 0.075 Uiso 0.630(7) 1 calc R U P A 1
H60C H 0.299359 0.793751 0.434279 0.075 Uiso 0.630(7) 1 calc R U P A 1
C57A C 0.1589(8) 0.8185(12) 0.1942(12) 0.074(7) Uani 0.370(7) 1 d D U P A 2
H57D H 0.132663 0.788306 0.163142 0.111 Uiso 0.370(7) 1 calc R U P A 2
H57E H 0.135935 0.846402 0.214320 0.111 Uiso 0.370(7) 1 calc R U P A 2
H57F H 0.178221 0.839850 0.162045 0.111 Uiso 0.370(7) 1 calc R U P A 2
C58A C 0.2041(9) 0.7898(7) 0.2594(9) 0.075(4) Uani 0.370(7) 1 d D U P A 2
H58C H 0.185336 0.768179 0.292582 0.090 Uiso 0.370(7) 1 calc R U P A 2
H58D H 0.227853 0.761592 0.240022 0.090 Uiso 0.370(7) 1 calc R U P A 2
O37A O 0.2414(5) 0.8381(5) 0.3027(7) 0.069(3) Uani 0.370(7) 1 d D U P A 2
C59A C 0.2919(8) 0.8096(9) 0.3586(12) 0.081(6) Uani 0.370(7) 1 d D U P A 2
H59C H 0.312217 0.782355 0.332874 0.097 Uiso 0.370(7) 1 calc R U P A 2
H59D H 0.279793 0.787550 0.397955 0.097 Uiso 0.370(7) 1 calc R U P A 2
C60A C 0.3298(8) 0.8612(10) 0.3931(9) 0.091(7) Uani 0.370(7) 1 d D . P A 2
H60D H 0.365579 0.847193 0.432102 0.136 Uiso 0.370(7) 1 calc R U P A 2
H60E H 0.340398 0.882536 0.352695 0.136 Uiso 0.370(7) 1 calc R U P A 2
H60F H 0.308252 0.887686 0.417219 0.136 Uiso 0.370(7) 1 calc R U P A 2
C54A C 0.6281(9) 0.4125(15) 0.3571(9) 0.028(2) Uani 0.370(7) 1 d D U P A 2
H54C H 0.593125 0.388432 0.330248 0.034 Uiso 0.370(7) 1 calc R U P A 2
H54D H 0.615364 0.454229 0.355753 0.034 Uiso 0.370(7) 1 calc R U P A 2
C55A C 0.6729(7) 0.4071(10) 0.3147(9) 0.038(4) Uani 0.370(7) 1 d D U P A 2
H55C H 0.654989 0.422283 0.261733 0.046 Uiso 0.370(7) 1 calc R U P A 2
H55D H 0.681438 0.364603 0.310621 0.046 Uiso 0.370(7) 1 calc R U P A 2
C56A C 0.7308(5) 0.4393(6) 0.3508(7) 0.045(3) Uani 0.370(7) 1 d D U P A 2
H56D H 0.723286 0.481679 0.353500 0.067 Uiso 0.370(7) 1 calc R U P A 2
H56E H 0.756752 0.432869 0.319346 0.067 Uiso 0.370(7) 1 calc R U P A 2
H56F H 0.749678 0.423969 0.402901 0.067 Uiso 0.370(7) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ce1 O19 2.468(2) . ?
Ce1 O20 2.462(2) . ?
Ce1 O21 2.519(2) . ?
Ce1 O22 2.478(2) . ?
Ce1 O31 2.469(2) . ?
Ce1 O32 2.497(2) . ?
Ce1 O33 2.495(2) . ?
Ce1 O34 2.477(2) . ?
Mo1 O11 2.009(2) . ?
Mo1 O12 2.021(2) . ?
Mo1 O13 1.973(2) . ?
Mo1 O14 2.032(2) . ?
Mo1 O35 2.132(2) . ?
Mo1 N1 1.773(3) . ?
Mo2 O2 1.695(2) . ?
Mo2 O11 2.215(2) . ?
Mo2 O15 1.929(2) . ?
Mo2 O18 1.914(2) . ?
Mo2 O19 1.757(2) . ?
Mo2 O35 2.348(2) . ?
Mo3 O3 1.700(2) . ?
Mo3 O12 2.230(2) . ?
Mo3 O15 1.914(2) . ?
Mo3 O16 1.923(2) . ?
Mo3 O20 1.756(2) . ?
Mo3 O35 2.336(2) . ?
Mo4 O4 1.699(2) . ?
Mo4 O13 2.277(2) . ?
Mo4 O16 1.921(2) . ?
Mo4 O17 1.915(2) . ?
Mo4 O21 1.752(2) . ?
Mo4 O35 2.316(2) . ?
Mo5 O5 1.701(2) . ?
Mo5 O14 2.235(2) . ?
Mo5 O17 1.913(2) . ?
Mo5 O18 1.910(2) . ?
Mo5 O22 1.756(2) . ?
Mo5 O35 2.318(2) . ?
Mo6 O23 2.001(2) . ?
Mo6 O24 2.016(2) . ?
Mo6 O25 1.996(2) . ?
Mo6 O26 2.022(2) . ?
Mo6 O36 2.1349(19) . ?
Mo6 N2 1.777(3) . ?
Mo7 O7 1.697(2) . ?
Mo7 O23 2.242(2) . ?
Mo7 O27 1.916(2) . ?
Mo7 O30 1.919(2) . ?
Mo7 O31 1.753(2) . ?
Mo7 O36 2.3053(19) . ?
Mo8 O8 1.701(2) . ?
Mo8 O24 2.250(2) . ?
Mo8 O27 1.923(2) . ?
Mo8 O28 1.907(2) . ?
Mo8 O32 1.754(2) . ?
Mo8 O36 2.340(2) . ?
Mo9 O9 1.698(2) . ?
Mo9 O25 2.255(2) . ?
Mo9 O28 1.918(2) . ?
Mo9 O29 1.918(2) . ?
Mo9 O33 1.750(2) . ?
Mo9 O36 2.3436(19) . ?
Mo10 O10 1.697(2) . ?
Mo10 O26 2.232(2) . ?
Mo10 O29 1.921(2) . ?
Mo10 O30 1.928(2) . ?
Mo10 O34 1.752(2) . ?
Mo10 O36 2.334(2) . ?
O1 N1 1.203(4) . ?
O6 N2 1.200(3) . ?
O11 C1 1.429(4) . ?
O12 C2 1.430(4) . ?
O13 C3 1.400(4) . ?
O14 C4 1.434(4) . ?
O23 C5 1.418(4) . ?
O24 C6 1.424(3) . ?
O25 C7 1.430(3) . ?
O26 C8 1.427(4) . ?
N3 C9 1.514(4) . ?
N3 C13 1.522(4) . ?
N3 C17 1.528(4) . ?
N3 C21 1.521(4) . ?
N4 C25 1.518(4) . ?
N4 C29 1.527(4) . ?
N4 C33 1.524(4) . ?
N4 C37 1.520(4) . ?
N5 C41 1.519(4) . ?
N5 C45 1.524(4) . ?
N5 C49 1.529(4) . ?
N5 C53 1.520(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.515(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.531(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.524(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.520(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.527(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.530(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.519(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.529(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.520(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.530(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.539(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.520(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.515(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.530(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.512(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.516(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.533(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.521(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.519(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.526(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.523(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.522(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.517(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.526(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.527(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.529(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.520(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.517(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.535(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.527(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.523(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.542(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.521(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 H53C 0.9900 . ?
C53 H53D 0.9900 . ?
C53 C54 1.518(9) . ?
C53 C54A 1.517(14) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.524(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.529(10) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C58 1.496(9) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 O37 1.451(8) . ?
O37 C59 1.444(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.507(10) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C57A C58A 1.486(16) . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
C58A O37A 1.475(13) . ?
O37A C59A 1.465(14) . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C59A C60A 1.491(16) . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C54A C55A 1.510(15) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C55A C56A 1.522(14) . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?

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
O19 Ce1 O21 110.79(7) . . ?
O19 Ce1 O22 71.47(7) . . ?
O19 Ce1 O31 148.37(7) . . ?
O19 Ce1 O32 81.98(7) . . ?
O19 Ce1 O33 75.31(7) . . ?
O19 Ce1 O34 135.96(7) . . ?
O20 Ce1 O19 71.97(7) . . ?
O20 Ce1 O21 70.10(7) . . ?
O20 Ce1 O22 109.77(7) . . ?
O20 Ce1 O31 137.91(7) . . ?
O20 Ce1 O32 148.69(7) . . ?
O20 Ce1 O33 86.52(7) . . ?
O20 Ce1 O34 79.13(7) . . ?
O22 Ce1 O21 70.21(7) . . ?
O22 Ce1 O32 76.75(7) . . ?
O22 Ce1 O33 135.49(7) . . ?
O31 Ce1 O21 79.49(7) . . ?
O31 Ce1 O22 85.27(7) . . ?
O31 Ce1 O32 71.80(7) . . ?
O31 Ce1 O33 110.40(7) . . ?
O31 Ce1 O34 71.67(7) . . ?
O32 Ce1 O21 137.54(7) . . ?
O33 Ce1 O21 151.47(7) . . ?
O33 Ce1 O32 69.96(7) . . ?
O34 Ce1 O21 88.79(7) . . ?
O34 Ce1 O22 151.46(7) . . ?
O34 Ce1 O32 110.20(7) . . ?
O34 Ce1 O33 70.37(7) . . ?
O11 Mo1 O12 86.38(10) . . ?
O11 Mo1 O14 86.61(10) . . ?
O11 Mo1 O35 80.25(8) . . ?
O12 Mo1 O14 161.84(9) . . ?
O12 Mo1 O35 81.34(8) . . ?
O13 Mo1 O11 162.39(9) . . ?
O13 Mo1 O12 91.02(9) . . ?
O13 Mo1 O14 90.61(9) . . ?
O13 Mo1 O35 82.13(8) . . ?
O14 Mo1 O35 80.97(8) . . ?
N1 Mo1 O11 98.50(11) . . ?
N1 Mo1 O12 99.98(13) . . ?
N1 Mo1 O13 99.10(11) . . ?
N1 Mo1 O14 97.62(13) . . ?
N1 Mo1 O35 178.15(12) . . ?
O2 Mo2 O11 91.11(10) . . ?
O2 Mo2 O15 102.59(11) . . ?
O2 Mo2 O18 102.70(11) . . ?
O2 Mo2 O19 105.88(11) . . ?
O2 Mo2 O35 162.70(9) . . ?
O11 Mo2 O35 71.60(8) . . ?
O15 Mo2 O11 80.74(9) . . ?
O15 Mo2 O35 75.48(8) . . ?
O18 Mo2 O11 81.10(10) . . ?
O18 Mo2 O15 148.97(9) . . ?
O18 Mo2 O35 75.00(8) . . ?
O19 Mo2 O11 163.01(9) . . ?
O19 Mo2 O15 94.65(10) . . ?
O19 Mo2 O18 95.43(10) . . ?
O19 Mo2 O35 91.42(9) . . ?
O3 Mo3 O12 90.87(10) . . ?
O3 Mo3 O15 102.77(11) . . ?
O3 Mo3 O16 102.61(10) . . ?
O3 Mo3 O20 105.94(11) . . ?
O3 Mo3 O35 163.53(10) . . ?
O12 Mo3 O35 72.69(8) . . ?
O15 Mo3 O12 80.19(9) . . ?
O15 Mo3 O16 148.08(9) . . ?
O15 Mo3 O35 76.03(9) . . ?
O16 Mo3 O12 80.38(9) . . ?
O16 Mo3 O35 74.13(8) . . ?
O20 Mo3 O12 163.19(9) . . ?
O20 Mo3 O15 95.56(10) . . ?
O20 Mo3 O16 95.78(9) . . ?
O20 Mo3 O35 90.51(8) . . ?
O4 Mo4 O13 89.95(9) . . ?
O4 Mo4 O16 101.90(10) . . ?
O4 Mo4 O17 102.66(10) . . ?
O4 Mo4 O21 106.11(10) . . ?
O4 Mo4 O35 161.94(9) . . ?
O13 Mo4 O35 72.00(7) . . ?
O16 Mo4 O13 78.79(8) . . ?
O16 Mo4 O35 74.66(8) . . ?
O17 Mo4 O13 79.22(9) . . ?
O17 Mo4 O16 146.79(9) . . ?
O17 Mo4 O35 75.04(8) . . ?
O21 Mo4 O13 163.93(9) . . ?
O21 Mo4 O16 96.77(9) . . ?
O21 Mo4 O17 97.51(10) . . ?
O21 Mo4 O35 91.93(8) . . ?
O5 Mo5 O14 90.48(11) . . ?
O5 Mo5 O17 101.91(11) . . ?
O5 Mo5 O18 102.61(11) . . ?
O5 Mo5 O22 105.66(11) . . ?
O5 Mo5 O35 163.32(10) . . ?
O14 Mo5 O35 72.87(8) . . ?
O17 Mo5 O14 80.89(9) . . ?
O17 Mo5 O35 75.04(8) . . ?
O18 Mo5 O14 79.48(9) . . ?
O18 Mo5 O17 148.53(10) . . ?
O18 Mo5 O35 75.80(9) . . ?
O22 Mo5 O14 163.82(9) . . ?
O22 Mo5 O17 96.56(10) . . ?
O22 Mo5 O18 95.51(10) . . ?
O22 Mo5 O35 91.01(9) . . ?
O23 Mo6 O24 86.83(9) . . ?
O23 Mo6 O26 87.85(9) . . ?
O23 Mo6 O36 79.99(8) . . ?
O24 Mo6 O26 162.16(8) . . ?
O24 Mo6 O36 81.72(8) . . ?
O25 Mo6 O23 162.18(8) . . ?
O25 Mo6 O24 91.87(8) . . ?
O25 Mo6 O26 88.02(9) . . ?
O25 Mo6 O36 82.23(8) . . ?
O26 Mo6 O36 80.59(8) . . ?
N2 Mo6 O23 97.22(11) . . ?
N2 Mo6 O24 102.00(10) . . ?
N2 Mo6 O25 100.43(10) . . ?
N2 Mo6 O26 95.55(10) . . ?
N2 Mo6 O36 175.28(10) . . ?
O7 Mo7 O23 89.45(9) . . ?
O7 Mo7 O27 100.51(10) . . ?
O7 Mo7 O30 102.88(10) . . ?
O7 Mo7 O31 106.09(10) . . ?
O7 Mo7 O36 161.00(9) . . ?
O23 Mo7 O36 71.60(7) . . ?
O27 Mo7 O23 81.02(8) . . ?
O27 Mo7 O30 149.79(9) . . ?
O27 Mo7 O36 75.82(8) . . ?
O30 Mo7 O23 80.36(8) . . ?
O30 Mo7 O36 75.82(8) . . ?
O31 Mo7 O23 164.46(9) . . ?
O31 Mo7 O27 95.83(10) . . ?
O31 Mo7 O30 95.78(9) . . ?
O31 Mo7 O36 92.86(8) . . ?
O8 Mo8 O24 90.26(9) . . ?
O8 Mo8 O27 101.36(10) . . ?
O8 Mo8 O28 104.16(10) . . ?
O8 Mo8 O32 106.22(10) . . ?
O8 Mo8 O36 162.77(9) . . ?
O24 Mo8 O36 72.55(7) . . ?
O27 Mo8 O24 79.72(8) . . ?
O27 Mo8 O36 74.85(8) . . ?
O28 Mo8 O24 80.72(8) . . ?
O28 Mo8 O27 147.72(9) . . ?
O28 Mo8 O36 74.91(8) . . ?
O32 Mo8 O24 163.40(9) . . ?
O32 Mo8 O27 94.76(9) . . ?
O32 Mo8 O28 96.75(9) . . ?
O32 Mo8 O36 90.91(8) . . ?
O9 Mo9 O25 91.58(9) . . ?
O9 Mo9 O28 102.62(10) . . ?
O9 Mo9 O29 102.82(10) . . ?
O9 Mo9 O33 105.51(10) . . ?
O9 Mo9 O36 164.00(9) . . ?
O25 Mo9 O36 72.43(7) . . ?
O28 Mo9 O25 79.75(8) . . ?
O28 Mo9 O29 147.23(9) . . ?
O28 Mo9 O36 74.64(8) . . ?
O29 Mo9 O25 79.23(8) . . ?
O29 Mo9 O36 75.19(8) . . ?
O33 Mo9 O25 162.89(9) . . ?
O33 Mo9 O28 96.89(9) . . ?
O33 Mo9 O29 95.86(9) . . ?
O33 Mo9 O36 90.48(8) . . ?
O10 Mo10 O26 90.15(9) . . ?
O10 Mo10 O29 102.19(10) . . ?
O10 Mo10 O30 102.59(10) . . ?
O10 Mo10 O34 106.46(10) . . ?
O10 Mo10 O36 162.30(9) . . ?
O26 Mo10 O36 72.15(7) . . ?
O29 Mo10 O26 79.92(8) . . ?
O29 Mo10 O30 148.33(9) . . ?
O29 Mo10 O36 75.39(8) . . ?
O30 Mo10 O26 80.61(8) . . ?
O30 Mo10 O36 74.99(8) . . ?
O34 Mo10 O26 163.39(9) . . ?
O34 Mo10 O29 96.23(9) . . ?
O34 Mo10 O30 95.34(9) . . ?
O34 Mo10 O36 91.24(8) . . ?
Mo1 O11 Mo2 108.40(10) . . ?
C1 O11 Mo1 129.7(2) . . ?
C1 O11 Mo2 121.7(2) . . ?
Mo1 O12 Mo3 106.55(10) . . ?
C2 O12 Mo1 123.0(2) . . ?
C2 O12 Mo3 118.5(2) . . ?
Mo1 O13 Mo4 106.15(9) . . ?
C3 O13 Mo1 129.2(2) . . ?
C3 O13 Mo4 124.6(2) . . ?
Mo1 O14 Mo5 106.06(9) . . ?
C4 O14 Mo1 120.2(2) . . ?
C4 O14 Mo5 117.4(2) . . ?
Mo3 O15 Mo2 115.75(11) . . ?
Mo4 O16 Mo3 115.88(11) . . ?
Mo5 O17 Mo4 115.14(10) . . ?
Mo5 O18 Mo2 116.05(11) . . ?
Mo2 O19 Ce1 133.21(11) . . ?
Mo3 O20 Ce1 134.36(11) . . ?
Mo4 O21 Ce1 132.11(11) . . ?
Mo5 O22 Ce1 133.66(11) . . ?
Mo6 O23 Mo7 107.51(9) . . ?
C5 O23 Mo6 129.1(2) . . ?
C5 O23 Mo7 123.2(2) . . ?
Mo6 O24 Mo8 106.22(9) . . ?
C6 O24 Mo6 122.50(19) . . ?
C6 O24 Mo8 117.47(18) . . ?
Mo6 O25 Mo9 106.37(9) . . ?
C7 O25 Mo6 124.23(18) . . ?
C7 O25 Mo9 119.60(18) . . ?
Mo6 O26 Mo10 107.20(9) . . ?
C8 O26 Mo6 123.02(19) . . ?
C8 O26 Mo10 120.59(18) . . ?
Mo7 O27 Mo8 115.62(10) . . ?
Mo8 O28 Mo9 116.25(10) . . ?
Mo9 O29 Mo10 115.64(10) . . ?
Mo7 O30 Mo10 115.01(10) . . ?
Mo7 O31 Ce1 131.96(11) . . ?
Mo8 O32 Ce1 133.50(10) . . ?
Mo9 O33 Ce1 134.13(11) . . ?
Mo10 O34 Ce1 133.55(11) . . ?
Mo1 O35 Mo2 99.75(8) . . ?
Mo1 O35 Mo3 99.37(8) . . ?
Mo1 O35 Mo4 99.72(8) . . ?
Mo1 O35 Mo5 100.03(8) . . ?
Mo3 O35 Mo2 88.04(7) . . ?
Mo4 O35 Mo2 160.53(10) . . ?
Mo4 O35 Mo3 88.92(7) . . ?
Mo4 O35 Mo5 88.41(7) . . ?
Mo5 O35 Mo2 88.10(7) . . ?
Mo5 O35 Mo3 160.58(10) . . ?
Mo6 O36 Mo7 100.89(8) . . ?
Mo6 O36 Mo8 99.39(8) . . ?
Mo6 O36 Mo9 98.95(8) . . ?
Mo6 O36 Mo10 100.05(8) . . ?
Mo7 O36 Mo8 88.75(7) . . ?
Mo7 O36 Mo9 160.16(9) . . ?
Mo7 O36 Mo10 88.77(7) . . ?
Mo8 O36 Mo9 87.80(7) . . ?
Mo10 O36 Mo8 160.53(9) . . ?
Mo10 O36 Mo9 88.00(7) . . ?
O1 N1 Mo1 177.4(3) . . ?
O6 N2 Mo6 176.8(2) . . ?
C9 N3 C13 110.4(2) . . ?
C9 N3 C17 106.4(2) . . ?
C9 N3 C21 111.0(2) . . ?
C13 N3 C17 110.9(2) . . ?
C21 N3 C13 107.1(2) . . ?
C21 N3 C17 111.1(2) . . ?
C25 N4 C29 109.1(2) . . ?
C25 N4 C33 111.1(2) . . ?
C25 N4 C37 108.6(2) . . ?
C33 N4 C29 108.3(2) . . ?
C37 N4 C29 111.7(2) . . ?
C37 N4 C33 108.2(2) . . ?
C41 N5 C45 111.4(3) . . ?
C41 N5 C49 106.7(2) . . ?
C41 N5 C53 111.0(3) . . ?
C45 N5 C49 110.2(3) . . ?
C53 N5 C45 106.8(2) . . ?
C53 N5 C49 110.8(3) . . ?
O11 C1 H1A 109.5 . . ?
O11 C1 H1B 109.5 . . ?
O11 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O12 C2 H2A 109.5 . . ?
O12 C2 H2B 109.5 . . ?
O12 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O13 C3 H3A 109.5 . . ?
O13 C3 H3B 109.5 . . ?
O13 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O14 C4 H4A 109.5 . . ?
O14 C4 H4B 109.5 . . ?
O14 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O23 C5 H5A 109.5 . . ?
O23 C5 H5B 109.5 . . ?
O23 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O24 C6 H6A 109.5 . . ?
O24 C6 H6B 109.5 . . ?
O24 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O25 C7 H7A 109.5 . . ?
O25 C7 H7B 109.5 . . ?
O25 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O26 C8 H8A 109.5 . . ?
O26 C8 H8B 109.5 . . ?
O26 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 H9A 108.4 . . ?
N3 C9 H9B 108.4 . . ?
N3 C9 C10 115.6(3) . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
C9 C10 C11 109.8(3) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 C10 112.2(3) . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13A 108.4 . . ?
N3 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
C14 C13 N3 115.6(2) . . ?
C14 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C13 C14 C15 109.5(3) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C14 C15 C16 111.9(3) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 108.3 . . ?
N3 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C18 C17 N3 115.8(2) . . ?
C18 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C17 C18 C19 110.2(3) . . ?
H18A C18 H18B 108.1 . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C18 C19 H19A 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 C18 112.1(3) . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21A 108.3 . . ?
N3 C21 H21B 108.3 . . ?
N3 C21 C22 115.9(3) . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C21 C22 C23 110.0(3) . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C22 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C24 C23 C22 113.8(3) . . ?
C24 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 H25A 108.6 . . ?
N4 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 N4 114.7(2) . . ?
C26 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C25 C26 C27 110.1(3) . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 C26 110.4(3) . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 H29A 108.6 . . ?
N4 C29 H29B 108.6 . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 N4 114.8(2) . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C29 C30 C31 110.1(2) . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 C30 111.8(3) . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 H33A 108.3 . . ?
N4 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 N4 115.8(2) . . ?
C34 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 C35 110.6(3) . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 C34 111.2(3) . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 H37A 108.5 . . ?
N4 C37 H37B 108.5 . . ?
N4 C37 C38 115.1(2) . . ?
H37A C37 H37B 107.5 . . ?
C38 C37 H37A 108.5 . . ?
C38 C37 H37B 108.5 . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
C39 C38 C37 109.4(3) . . ?
C39 C38 H38A 109.8 . . ?
C39 C38 H38B 109.8 . . ?
C38 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
C38 C39 C40 111.9(3) . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N5 C41 H41A 108.7 . . ?
N5 C41 H41B 108.7 . . ?
N5 C41 C42 114.1(3) . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
C41 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
C41 C42 C43 111.6(3) . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 C42 111.1(3) . . ?
C44 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C45 H45A 108.3 . . ?
N5 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
C46 C45 N5 116.1(3) . . ?
C46 C45 H45A 108.3 . . ?
C46 C45 H45B 108.3 . . ?
C45 C46 H46A 109.7 . . ?
C45 C46 H46B 109.7 . . ?
C45 C46 C47 109.6(3) . . ?
H46A C46 H46B 108.2 . . ?
C47 C46 H46A 109.7 . . ?
C47 C46 H46B 109.7 . . ?
C46 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 C46 111.6(3) . . ?
C48 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N5 C49 H49A 108.5 . . ?
N5 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
C50 C49 N5 115.1(3) . . ?
C50 C49 H49A 108.5 . . ?
C50 C49 H49B 108.5 . . ?
C49 C50 H50A 109.7 . . ?
C49 C50 H50B 109.7 . . ?
C49 C50 C51 109.9(3) . . ?
H50A C50 H50B 108.2 . . ?
C51 C50 H50A 109.7 . . ?
C51 C50 H50B 109.7 . . ?
C50 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C52 C51 C50 113.1(3) . . ?
C52 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N5 C53 H53A 107.7 . . ?
N5 C53 H53B 107.7 . . ?
N5 C53 H53C 109.3 . . ?
N5 C53 H53D 109.3 . . ?
H53A C53 H53B 107.1 . . ?
H53C C53 H53D 108.0 . . ?
C54 C53 N5 118.5(5) . . ?
C54 C53 H53A 107.7 . . ?
C54 C53 H53B 107.7 . . ?
C54A C53 N5 111.6(8) . . ?
C54A C53 H53C 109.3 . . ?
C54A C53 H53D 109.3 . . ?
C53 C54 H54A 109.8 . . ?
C53 C54 H54B 109.8 . . ?
C53 C54 C55 109.5(8) . . ?
H54A C54 H54B 108.2 . . ?
C55 C54 H54A 109.8 . . ?
C55 C54 H54B 109.8 . . ?
C54 C55 H55A 109.3 . . ?
C54 C55 H55B 109.3 . . ?
C54 C55 C56 111.4(7) . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 H55A 109.3 . . ?
C56 C55 H55B 109.3 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
C57 C58 H58A 109.2 . . ?
C57 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
O37 C58 C57 111.8(7) . . ?
O37 C58 H58A 109.2 . . ?
O37 C58 H58B 109.2 . . ?
C59 O37 C58 112.4(5) . . ?
O37 C59 H59A 109.6 . . ?
O37 C59 H59B 109.6 . . ?
O37 C59 C60 110.1(6) . . ?
H59A C59 H59B 108.2 . . ?
C60 C59 H59A 109.6 . . ?
C60 C59 H59B 109.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C58A C57A H57D 109.5 . . ?
C58A C57A H57E 109.5 . . ?
C58A C57A H57F 109.5 . . ?
C57A C58A H58C 110.6 . . ?
C57A C58A H58D 110.6 . . ?
H58C C58A H58D 108.7 . . ?
O37A C58A C57A 105.9(14) . . ?
O37A C58A H58C 110.6 . . ?
O37A C58A H58D 110.6 . . ?
C59A O37A C58A 106.1(13) . . ?
O37A C59A H59C 111.3 . . ?
O37A C59A H59D 111.3 . . ?
O37A C59A C60A 102.1(13) . . ?
H59C C59A H59D 109.2 . . ?
C60A C59A H59C 111.3 . . ?
C60A C59A H59D 111.3 . . ?
C59A C60A H60D 109.5 . . ?
C59A C60A H60E 109.5 . . ?
C59A C60A H60F 109.5 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C53 C54A H54C 109.0 . . ?
C53 C54A H54D 109.0 . . ?
H54C C54A H54D 107.8 . . ?
C55A C54A C53 112.7(14) . . ?
C55A C54A H54C 109.0 . . ?
C55A C54A H54D 109.0 . . ?
C54A C55A H55C 108.3 . . ?
C54A C55A H55D 108.3 . . ?
C54A C55A C56A 115.8(15) . . ?
H55C C55A H55D 107.4 . . ?
C56A C55A H55C 108.3 . . ?
C56A C55A H55D 108.3 . . ?
C55A C56A H56D 109.5 . . ?
C55A C56A H56E 109.5 . . ?
C55A C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?

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
O2 Mo2 O19 Ce1 179.95(15) . . . . ?
O3 Mo3 O20 Ce1 -177.89(14) . . . . ?
O4 Mo4 O21 Ce1 -179.59(13) . . . . ?
O5 Mo5 O22 Ce1 178.70(15) . . . . ?
O7 Mo7 O31 Ce1 -178.51(14) . . . . ?
O8 Mo8 O32 Ce1 177.31(14) . . . . ?
O9 Mo9 O33 Ce1 179.86(14) . . . . ?
O10 Mo10 O34 Ce1 -179.31(14) . . . . ?
O11 Mo2 O19 Ce1 2.1(4) . . . . ?
O12 Mo3 O20 Ce1 1.4(4) . . . . ?
O13 Mo4 O21 Ce1 -2.2(4) . . . . ?
O14 Mo5 O22 Ce1 2.9(5) . . . . ?
O15 Mo2 O19 Ce1 75.45(15) . . . . ?
O15 Mo3 O20 Ce1 -72.90(16) . . . . ?
O16 Mo3 O20 Ce1 77.21(15) . . . . ?
O16 Mo4 O21 Ce1 -75.09(14) . . . . ?
O17 Mo4 O21 Ce1 74.85(14) . . . . ?
O17 Mo5 O22 Ce1 -76.95(16) . . . . ?
O18 Mo2 O19 Ce1 -75.17(15) . . . . ?
O18 Mo5 O22 Ce1 73.93(16) . . . . ?
O23 Mo7 O31 Ce1 1.6(4) . . . . ?
O24 Mo8 O32 Ce1 4.4(4) . . . . ?
O25 Mo9 O33 Ce1 -2.8(4) . . . . ?
O26 Mo10 O34 Ce1 0.5(4) . . . . ?
O27 Mo7 O31 Ce1 -75.78(14) . . . . ?
O27 Mo8 O32 Ce1 74.01(15) . . . . ?
O28 Mo8 O32 Ce1 -75.78(15) . . . . ?
O28 Mo9 O33 Ce1 74.68(15) . . . . ?
O29 Mo9 O33 Ce1 -75.07(15) . . . . ?
O29 Mo10 O34 Ce1 75.99(15) . . . . ?
O30 Mo7 O31 Ce1 76.28(15) . . . . ?
O30 Mo10 O34 Ce1 -74.49(15) . . . . ?
O35 Mo2 O19 Ce1 -0.10(15) . . . . ?
O35 Mo3 O20 Ce1 3.12(15) . . . . ?
O35 Mo4 O21 Ce1 -0.31(14) . . . . ?
O35 Mo5 O22 Ce1 -1.90(15) . . . . ?
O36 Mo7 O31 Ce1 0.25(14) . . . . ?
O36 Mo8 O32 Ce1 -0.86(14) . . . . ?
O36 Mo9 O33 Ce1 0.09(14) . . . . ?
O36 Mo10 O34 Ce1 0.55(14) . . . . ?
N3 C9 C10 C11 -173.8(3) . . . . ?
N3 C13 C14 C15 174.9(3) . . . . ?
N3 C17 C18 C19 -173.8(2) . . . . ?
N3 C21 C22 C23 178.1(3) . . . . ?
N4 C25 C26 C27 176.1(2) . . . . ?
N4 C29 C30 C31 172.8(2) . . . . ?
N4 C33 C34 C35 175.3(3) . . . . ?
N4 C37 C38 C39 -160.9(3) . . . . ?
N5 C41 C42 C43 154.4(3) . . . . ?
N5 C45 C46 C47 -172.9(3) . . . . ?
N5 C49 C50 C51 -177.5(3) . . . . ?
N5 C53 C54 C55 175.4(7) . . . . ?
N5 C53 C54A C55A -178.5(16) . . . . ?
C9 N3 C13 C14 52.4(3) . . . . ?
C9 N3 C17 C18 -173.6(2) . . . . ?
C9 N3 C21 C22 -55.7(3) . . . . ?
C9 C10 C11 C12 -178.3(3) . . . . ?
C13 N3 C9 C10 60.9(3) . . . . ?
C13 N3 C17 C18 -53.5(3) . . . . ?
C13 N3 C21 C22 -176.2(3) . . . . ?
C13 C14 C15 C16 -179.7(3) . . . . ?
C17 N3 C9 C10 -178.7(3) . . . . ?
C17 N3 C13 C14 -65.3(3) . . . . ?
C17 N3 C21 C22 62.5(3) . . . . ?
C17 C18 C19 C20 179.7(3) . . . . ?
C21 N3 C9 C10 -57.7(3) . . . . ?
C21 N3 C13 C14 173.3(3) . . . . ?
C21 N3 C17 C18 65.5(3) . . . . ?
C21 C22 C23 C24 -70.5(4) . . . . ?
C25 N4 C29 C30 163.9(2) . . . . ?
C25 N4 C33 C34 -52.3(3) . . . . ?
C25 N4 C37 C38 -61.4(3) . . . . ?
C25 C26 C27 C28 175.1(3) . . . . ?
C29 N4 C25 C26 64.2(3) . . . . ?
C29 N4 C33 C34 -172.1(2) . . . . ?
C29 N4 C37 C38 58.9(3) . . . . ?
C29 C30 C31 C32 171.9(3) . . . . ?
C33 N4 C25 C26 -55.0(3) . . . . ?
C33 N4 C29 C30 -75.1(3) . . . . ?
C33 N4 C37 C38 178.0(3) . . . . ?
C33 C34 C35 C36 178.3(3) . . . . ?
C37 N4 C25 C26 -173.8(3) . . . . ?
C37 N4 C29 C30 43.9(3) . . . . ?
C37 N4 C33 C34 66.7(3) . . . . ?
C37 C38 C39 C40 -176.1(4) . . . . ?
C41 N5 C45 C46 -41.5(4) . . . . ?
C41 N5 C49 C50 -169.6(3) . . . . ?
C41 N5 C53 C54 66.4(8) . . . . ?
C41 N5 C53 C54A 56.1(15) . . . . ?
C41 C42 C43 C44 178.0(3) . . . . ?
C45 N5 C41 C42 -61.5(4) . . . . ?
C45 N5 C49 C50 69.3(4) . . . . ?
C45 N5 C53 C54 -172.0(7) . . . . ?
C45 N5 C53 C54A 177.7(14) . . . . ?
C45 C46 C47 C48 -174.9(3) . . . . ?
C49 N5 C41 C42 178.2(3) . . . . ?
C49 N5 C45 C46 76.6(3) . . . . ?
C49 N5 C53 C54 -51.9(8) . . . . ?
C49 N5 C53 C54A -62.2(14) . . . . ?
C49 C50 C51 C52 -76.0(4) . . . . ?
C53 N5 C41 C42 57.3(4) . . . . ?
C53 N5 C45 C46 -162.9(3) . . . . ?
C53 N5 C49 C50 -48.7(4) . . . . ?
C53 C54 C55 C56 173.4(9) . . . . ?
C53 C54A C55A C56A -56(3) . . . . ?
C57 C58 O37 C59 -78.3(9) . . . . ?
C58 O37 C59 C60 -167.6(7) . . . . ?
C57A C58A O37A C59A -170.3(17) . . . . ?
C58A O37A C59A C60A 174.0(15) . . . . ?

_olex2_submission_original_sample_id matds37
_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 2.524
_oxdiff_exptl_absorpt_empirical_full_min 0.725
