#------------------------------------------------------------------------------
#$Date: 2025-10-16 01:33:06 +0300 (Thu, 16 Oct 2025) $
#$Revision: 302862 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/59/1575985.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1575985
loop_
_publ_author_name
'Shiels, Dominic'
'Pittalis, Michele'
'Gunarathna, Nadeeshan'
'Berlfein, Adriana C.'
'Brennessel, William W.'
'Ruggiero, Michael T.'
'Matson, Ellen'
_publ_section_title
;
 Isolation of Ce(IV) centered polyoxoalkoxide sandwich-type complexes
 allows comparison of metal-oxygen bond covalency
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC06415E
_journal_year                    2025
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_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)
;
_audit_update_record
;
2025-08-21 deposited with the CCDC.	2025-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.1910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.92560(10)
_cell_length_b                   22.61610(10)
_cell_length_c                   18.27070(10)
_cell_measurement_reflns_used    110266
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      80.0360
_cell_measurement_theta_min      2.5180
_cell_volume                     9392.24(9)
_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)'
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_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_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.857
_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
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.111
_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_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0263
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19589
_reflns_number_total             20285
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc06415e3.cif
_cod_data_source_block           matds37
_cod_original_cell_volume        9392.23(9)
_cod_database_code               1575985
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.406
_shelx_estimated_absorpt_t_min   0.158
_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)
;
_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
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'
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
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'
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_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_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) . . . . ?
