#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:37:35 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228697 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/99/1549911.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_1549911
loop_
_publ_author_name
'Arnold, Polly L.'
'Kerr, Ryan W. F.'
'Weetman, Catherine'
'Docherty, Scott R.'
'Rieb, Julia'
'Cruickshank, Faye L.'
'Wang, Kai'
'Jandl, Christian'
'McMullon, Max W.'
'Pöthig, Alexander'
'Kühn, Fritz E'
'Smith, Andrew D.'
_publ_section_title
;
 Selective and catalytic carbon dioxide and heteroallene activation
 mediated by cerium N-heterocyclic carbene complexes.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              8035
_journal_page_last               8045
_journal_paper_doi               10.1039/c8sc03312a
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C70 H105 Ce N8 O3 S2'
_chemical_formula_sum            'C70 H105 Ce N8 O3 S2'
_chemical_formula_weight         1310.85
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-06-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2018-07-15 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.574(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4910(3)
_cell_length_b                   25.6698(4)
_cell_length_c                   18.9736(4)
_cell_measurement_reflns_used    22788
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4170
_cell_measurement_theta_min      3.2230
_cell_volume                     7895.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  50.00   1.00   25.00    --  -18.68  57.00 -90.00   87
  2  ω    -93.00 -34.00   1.00   25.00    --  -18.68-179.00-180.00   59
  3  ω    -47.00  51.00   1.00   25.00    --  -18.68  77.00   0.00   98
  4  ω    -25.00  22.00   1.00   25.00    --  -18.68 -99.00-120.00   47
  5  ω      2.00  89.00   1.00   25.00    --   20.25  57.00  90.00   87
  6  ω     -2.00  91.00   1.00   25.00    --   20.25  37.00-120.00   93
  7  ω    -48.00  39.00   1.00   25.00    --   20.25 -57.00 -60.00   87
  8  ω      2.00  89.00   1.00   25.00    --   20.25  57.00 150.00   87
  9  ω    -25.00  22.00   1.00   25.00    --  -18.68 -99.00 -30.00   47
 10  ω    -48.00  39.00   1.00   25.00    --   20.25 -57.00  60.00   87
 11  ω    -25.00  61.00   1.00   25.00    --   20.25 -99.00-150.00   86
 12  ω      2.00  89.00   1.00   25.00    --   20.25  57.00 -30.00   87
 13  ω    -25.00   8.00   1.00   25.00    --   20.25 -99.00 -30.00   33
 14  ω    -50.00  43.00   1.00   25.00    --   20.25 -37.00 120.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0145571000
_diffrn_orient_matrix_UB_12      0.0105960000
_diffrn_orient_matrix_UB_13      0.0345264000
_diffrn_orient_matrix_UB_21      0.0095919000
_diffrn_orient_matrix_UB_22      -0.0254223000
_diffrn_orient_matrix_UB_23      0.0136889000
_diffrn_orient_matrix_UB_31      0.0401227000
_diffrn_orient_matrix_UB_32      0.0022511000
_diffrn_orient_matrix_UB_33      -0.0081891000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1365
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            144651
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         2.804
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_description       block
_exptl_crystal_F_000             2780
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.148
_refine_diff_density_max         1.871
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         13441
_refine_ls_number_restraints     625
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0538
_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)+(0.0800P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1444
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9734
_reflns_number_total             13441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc03312a2.cif
_cod_data_source_block           p18052_mono
_cod_depositor_comments
'Adding full bibliography for 1549909--1549914.cif.'
_cod_database_code               1549911
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'Ce1 C100 H100 N6 O6 S3'
_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.
;
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_olex2_refinement_description
;
1. Others
 Fixed Sof: C181(0.5) H18D(0.5) H18E(0.5) H18F(0.5) C182(0.5) H18G(0.5)
 H18H(0.5) H18I(0.5) C187(0.5) H18J(0.5) H18K(0.5) H18L(0.5) C185(0.5)
 H18P(0.5) H18Q(0.5) H18R(0.5)
 Fixed Uiso: H37(0.044) H27(0.046) H29(0.045) H32(0.046) H60(0.051) H22(0.052)
 H33(0.051) H26A(0.068) H26B(0.068) H26C(0.068) H23(0.052) H70(0.054)
 H13(0.066) H62A(0.084) H62B(0.084) H62C(0.084) H36A(0.08) H36B(0.08)
 H36C(0.08) H01A(0.045) H71A(0.076) H71B(0.076) H71C(0.076) H61A(0.091)
 H61B(0.091) H61C(0.091) H26D(0.084) H26E(0.084) H26F(0.084) H51A(0.107)
 H51B(0.107) H51C(0.107) H50(0.072) H19(0.068) H12(0.06) H26G(0.099)
 H26H(0.099) H26I(0.099) H38A(0.089) H38B(0.089) H38C(0.089) H38D(0.08)
 H38E(0.08) H38F(0.08) H17(0.072) H36D(0.094) H36E(0.094) H36F(0.094)
 H36G(0.09) H36H(0.09) H36I(0.09) H16A(0.113) H16B(0.113) H16C(0.113)
 H38G(0.094) H38H(0.094) H38I(0.094) H28A(0.133) H28B(0.133) H28C(0.133)
 H72A(0.106) H72B(0.106) H72C(0.106) H16D(0.126) H16E(0.126) H16F(0.126)
 H16G(0.145) H16H(0.145) H16I(0.145) H10A(0.122) H10B(0.122) H10C(0.122)
 H10D(0.129) H10E(0.129) H10F(0.129) H28D(0.126) H28E(0.126) H28F(0.126)
 H10G(0.121) H10H(0.121) H10I(0.121) H28G(0.147) H28H(0.147) H28I(0.147)
 H20A(0.149) H20B(0.149) H20C(0.149) H52A(0.125) H52B(0.125) H52C(0.125)
 H20D(0.147) H20E(0.147) H20F(0.147) H20G(0.164) H20H(0.164) H20I(0.164)
 H18A(0.098) H18B(0.098) H18C(0.098) H18D(0.209) H18E(0.209) H18F(0.209)
 H18G(0.186) H18H(0.186) H18I(0.186) H18J(0.13) H18K(0.13) H18L(0.13)
 H18M(0.175) H18N(0.175) H18O(0.175) H18P(0.157) H18Q(0.157) H18R(0.157)
 Fixed X: H37(1.004091) H27(0.899967) H29(1.025758) H32(0.754655)
 H60(0.816061) H22(1.005019) H33(0.651746) H26A(0.744904) H26B(0.701925)
 H26C(0.797839) H23(0.986357) H70(0.607776) H13(0.615602) H62A(0.913952)
 H62B(0.899614) H62C(0.978499) H36A(0.953465) H36B(0.903983) H36C(0.856842)
 H01A(0.888888) H71A(0.531936) H71B(0.494755) H71C(0.503177) H61A(0.938876)
 H61B(0.855261) H61C(0.855492) H26D(0.689741) H26E(0.636515) H26F(0.681331)
 H51A(0.660577) H51B(0.716195) H51C(0.728914) H50(0.65587) H19(0.357731)
 H12(0.528248) H26G(0.81107) H26H(0.71544) H26I(0.774918) H38A(1.121017)
 H38B(1.145724) H38C(1.081978) H38D(0.984768) H38E(1.041656) H38F(0.951454)
 H17(0.303752) H36D(0.776565) H36E(0.831803) H36F(0.822113) H36G(0.977559)
 H36H(0.976945) H36I(1.025877) H16A(0.549764) H16B(0.509525) H16C(0.470355)
 H38G(1.022098) H38H(1.107819) H38I(1.087927) H28A(1.132087) H28B(1.149016)
 H28C(1.081141) H72A(0.706243) H72B(0.619025) H72C(0.661377) H16D(0.453786)
 H16E(0.502969) H16F(0.538474) H16G(0.335162) H16H(0.383804) H16I(0.334889)
 H10A(0.428016) H10B(0.395905) H10C(0.485242) H10D(0.453441) H10E(0.365141)
 H10F(0.375157) H28D(0.972477) H28E(1.046828) H28F(0.968654) H10G(0.285372)
 H10H(0.276065) H10I(0.30645) H28G(1.044863) H28H(1.127943) H28I(1.107978)
 H20A(0.909602) H20B(0.847873) H20C(0.906594) H52A(0.519127) H52B(0.58381)
 H52C(0.533247) H20D(0.71054) H20E(0.724574) H20F(0.782474) H20G(0.801033)
 H20H(0.735177) H20I(0.722733) H18A(0.180208) H18B(0.112825) H18C(0.179825)
 H18D(0.220083) H18E(0.152627) H18F(0.244532) H18G(0.248745) H18H(0.154967)
 H18I(0.216548) H18J(0.194935) H18K(0.149191) H18L(0.242509) H18M(0.1829)
 H18N(0.113484) H18O(0.179693) H18P(0.257436) H18Q(0.162918) H18R(0.226308)
 Fixed Y: H37(0.797474) H27(0.52789) H29(0.53402) H32(0.754071) H60(0.556811)
 H22(0.645784) H33(0.691215) H26A(0.653638) H26B(0.645172) H26C(0.652381)
 H23(0.64386) H70(0.594708) H13(0.811814) H62A(0.490472) H62B(0.505614)
 H62C(0.525356) H36A(0.701605) H36B(0.725411) H36C(0.699124) H01A(0.748723)
 H71A(0.63408) H71B(0.591066) H71C(0.648505) H61A(0.616165) H61B(0.598628)
 H61C(0.639876) H26D(0.518396) H26E(0.565172) H26F(0.569059) H51A(0.879357)
 H51B(0.883236) H51C(0.837386) H50(0.807686) H19(0.7228) H12(0.740248)
 H26G(0.571263) H26H(0.562193) H26I(0.518596) H38A(0.793606) H38B(0.828558)
 H38C(0.849098) H38D(0.86794) H38E(0.846376) H38F(0.825242) H17(0.577554)
 H36D(0.782649) H36E(0.809231) H36F(0.83505) H36G(0.835942) H36H(0.807664)
 H36I(0.783547) H16A(0.53005) H16B(0.476685) H16C(0.510648) H38G(0.735175)
 H38H(0.763366) H38I(0.724721) H28A(0.503486) H28B(0.453923) H28C(0.452441)
 H72A(0.560177) H72B(0.539562) H72C(0.584145) H16D(0.561492) H16E(0.510341)
 H16F(0.564497) H16G(0.504288) H16H(0.471887) H16I(0.521807) H10A(0.79263)
 H10B(0.746977) H10C(0.744847) H10D(0.657549) H10E(0.659802) H10F(0.652758)
 H28D(0.424958) H28E(0.421405) H28F(0.454232) H10G(0.725874) H10H(0.737932)
 H10I(0.781521) H28G(0.532954) H28H(0.503464) H28I(0.554931) H20A(0.402235)
 H20B(0.356924) H20C(0.378228) H52A(0.837486) H52B(0.881746) H52C(0.880966)
 H20D(0.462345) H20E(0.404922) H20F(0.449579) H20G(0.402109) H20H(0.376115)
 H20I(0.433555) H18A(0.666355) H18B(0.65149) H18C(0.610586) H18D(0.59997)
 H18E(0.640906) H18F(0.649314) H18G(0.732902) H18H(0.725586) H18I(0.743212)
 H18J(0.572811) H18K(0.602716) H18L(0.587958) H18M(0.699677) H18N(0.663111)
 H18O(0.641043) H18P(0.68202) H18Q(0.687306) H18R(0.723832)
 Fixed Z: H37(0.401749) H27(0.089857) H29(0.289131) H32(0.574206)
 H60(0.510639) H22(0.365433) H33(0.597943) H26A(0.132568) H26B(0.052589)
 H26C(0.071886) H23(0.48978) H70(0.451473) H13(0.438595) H62A(0.519267)
 H62B(0.596081) H62C(0.569032) H36A(0.265127) H36B(0.193973) H36C(0.24922)
 H01A(0.555367) H71A(0.562011) H71B(0.506776) H71C(0.48099) H61A(0.597205)
 H61B(0.617928) H61C(0.557035) H26D(0.123885) H26E(0.087941) H26F(0.168116)
 H51A(0.373901) H51B(0.315385) H51C(0.370898) H50(0.259197) H19(0.36787)
 H12(0.464198) H26G(0.006072) H26H(-0.008638) H26I(0.02851) H38A(0.483394)
 H38B(0.551716) H38C(0.485979) H38D(0.561123) H38E(0.630306) H38F(0.607573)
 H17(0.307761) H36D(0.243317) H36E(0.19463) H36F(0.267502) H36G(0.294852)
 H36H(0.221523) H36I(0.292685) H16A(0.358155) H16B(0.33095) H16C(0.384664)
 H38G(0.615218) H38H(0.631718) H38I(0.566867) H28A(0.250572) H28B(0.207216)
 H28C(0.255209) H72A(0.54175) H72B(0.550107) H72C(0.600213) H16D(0.178636)
 H16E(0.202964) H16F(0.231825) H16G(0.292698) H16H(0.244082) H16I(0.213504)
 H10A(0.079697) H10B(0.027046) H10C(0.072795) H10D(0.124676) H10E(0.07704)
 H10F(0.160263) H28D(0.149923) H28E(0.109169) H28F(0.076874) H10G(0.165217)
 H10H(0.083126) H10I(0.139693) H28G(0.067998) H28H(0.09526) H28I(0.133152)
 H20A(0.297598) H20B(0.304699) H20C(0.373047) H52A(0.218523) H52B(0.215171)
 H52C(0.277528) H20D(0.274422) H20E(0.251213) H20F(0.233444) H20G(0.438231)
 H20H(0.378493) H20I(0.402479) H18A(0.23864) H18B(0.28364) H18C(0.27225)
 H18D(0.407139) H18E(0.417301) H18F(0.455012) H18G(0.404838) H18H(0.372304)
 H18I(0.323052) H18J(0.347127) H18K(0.400347) H18L(0.423668) H18M(0.270923)
 H18N(0.289208) H18O(0.247468) H18P(0.454494) H18Q(0.423482) H18R(0.395498)
;
_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 1.323
_oxdiff_exptl_absorpt_empirical_full_min 0.787
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 0.69359(2) 0.64452(2) 0.31214(2) 0.02997(10) Uani 1 1 d . U . . .
S20 S 0.71901(7) 0.53674(4) 0.37268(7) 0.0457(3) Uani 1 1 d . U . . .
S10 S 0.59970(7) 0.70843(5) 0.18807(6) 0.0421(3) Uani 1 1 d . U . . .
O21 O 0.78639(16) 0.61200(11) 0.24812(15) 0.0365(7) Uani 1 1 d . U . . .
O31 O 0.76415(16) 0.72057(11) 0.33499(15) 0.0358(7) Uani 1 1 d . U . . .
O11 O 0.56050(16) 0.62682(11) 0.32095(16) 0.0365(7) Uani 1 1 d . U . . .
N3 N 0.92183(19) 0.58462(13) 0.34803(17) 0.0326(8) Uani 1 1 d . U . . .
N5 N 0.75723(19) 0.71111(13) 0.48235(17) 0.0315(8) Uani 1 1 d . U . . .
N6 N 0.6664(2) 0.65648(13) 0.50221(19) 0.0358(9) Uani 1 1 d . U . . .
N1 N 0.5103(2) 0.72449(14) 0.35559(19) 0.0385(9) Uani 1 1 d . U . . .
N4 N 0.9045(2) 0.58337(14) 0.45878(18) 0.0352(8) Uani 1 1 d . U . . .
N2 N 0.5879(2) 0.78822(14) 0.3332(2) 0.0439(9) Uani 1 1 d . U . . .
N10 N 0.4416(2) 0.74212(14) 0.20302(19) 0.0403(9) Uani 1 1 d . U . . .
N20 N 0.8555(2) 0.47536(14) 0.3634(2) 0.0436(9) Uani 1 1 d . U . . .
C21 C 0.8815(2) 0.56101(16) 0.3945(2) 0.0320(9) Uani 1 1 d . U . . .
C26 C 0.8386(3) 0.56709(15) 0.1539(2) 0.0335(10) Uani 1 1 d . U . . .
C35 C 0.8265(3) 0.73907(15) 0.3826(2) 0.0328(10) Uani 1 1 d . U . . .
C24 C 0.9160(2) 0.57031(16) 0.2735(2) 0.0318(9) Uani 1 1 d . U . . .
C31 C 0.7142(2) 0.66763(16) 0.4540(2) 0.0325(10) Uani 1 1 d . U . . .
C34 C 0.8262(2) 0.73505(15) 0.4564(2) 0.0309(9) Uani 1 1 d . U . . .
C10 C 0.5178(3) 0.73393(16) 0.2257(2) 0.0361(10) Uani 1 1 d . U . . .
C37 C 0.9591(3) 0.78127(16) 0.4156(2) 0.0366(10) Uani 1 1 d . U . . .
H37 H 1.004091 0.797474 0.401749 0.044 Uiso 1 1 calc R . . . .
C11 C 0.5409(2) 0.74879(16) 0.3036(2) 0.0364(10) Uani 1 1 d . U . . .
C36 C 0.8951(2) 0.76405(16) 0.3615(2) 0.0336(10) Uani 1 1 d . U . . .
C27 C 0.9040(3) 0.53881(16) 0.1371(2) 0.0384(11) Uani 1 1 d . U . . .
H27 H 0.899967 0.527890 0.089857 0.046 Uiso 1 1 calc R . . . .
C15 C 0.4812(3) 0.63330(17) 0.3238(2) 0.0348(10) Uani 1 1 d . U . . .
C29 C 0.9797(3) 0.54196(16) 0.2546(2) 0.0376(10) Uani 1 1 d . U . . .
H29 H 1.025758 0.534020 0.289131 0.045 Uiso 1 1 calc R . . . .
C25 C 0.8446(2) 0.58476(15) 0.2255(2) 0.0321(10) Uani 1 1 d . U . . .
C14 C 0.4533(3) 0.68133(18) 0.3435(2) 0.0374(10) Uani 1 1 d . U . . .
C32 C 0.7345(3) 0.72574(17) 0.5458(2) 0.0381(10) Uani 1 1 d . U . . .
H32 H 0.754655 0.754071 0.574206 0.046 Uiso 1 1 calc R . . . .
C20 C 0.8204(3) 0.51767(17) 0.3745(2) 0.0375(10) Uani 1 1 d . U . . .
C28 C 0.9756(3) 0.52534(17) 0.1852(2) 0.0404(11) Uani 1 1 d . U . . .
C38 C 0.9599(2) 0.77586(16) 0.4881(2) 0.0355(10) Uani 1 1 d . U . . .
C60 C 0.8745(3) 0.56591(19) 0.5245(2) 0.0421(11) Uani 1 1 d . U . . .
H60 H 0.816061 0.556811 0.510639 0.051 Uiso 1 1 calc R . . . .
C22 C 0.9709(3) 0.62318(19) 0.3848(3) 0.0435(11) Uani 1 1 d . U . . .
H22 H 1.005019 0.645784 0.365433 0.052 Uiso 1 1 calc R . . . .
C33 C 0.6781(3) 0.69149(18) 0.5586(2) 0.0421(11) Uani 1 1 d . U . . .
H33 H 0.651746 0.691215 0.597943 0.051 Uiso 1 1 calc R . . . .
C260 C 0.7612(3) 0.57855(18) 0.0974(2) 0.0423(11) Uani 1 1 d . U . . .
C263 C 0.7505(3) 0.63807(17) 0.0877(3) 0.0452(12) Uani 1 1 d . U . . .
H26A H 0.744904 0.653638 0.132568 0.068 Uiso 1 1 calc GR . . . .
H26B H 0.701925 0.645172 0.052589 0.068 Uiso 1 1 calc GR . . . .
H26C H 0.797839 0.652381 0.071886 0.068 Uiso 1 1 calc GR . . . .
C23 C 0.9606(3) 0.62228(19) 0.4530(3) 0.0436(11) Uani 1 1 d . U . . .
H23 H 0.986357 0.643860 0.489780 0.052 Uiso 1 1 calc R . . . .
C70 C 0.6136(3) 0.60983(17) 0.4996(3) 0.0447(12) Uani 1 1 d . U . . .
H70 H 0.607776 0.594708 0.451473 0.054 Uiso 1 1 calc R . . . .
C360 C 0.9004(3) 0.77206(17) 0.2816(2) 0.0403(11) Uani 1 1 d . U . . .
C16 C 0.4212(3) 0.59318(19) 0.3071(3) 0.0477(12) Uani 1 1 d . U . . .
C13 C 0.5875(3) 0.78847(19) 0.4053(3) 0.0550(13) Uani 1 1 d . U . . .
H13 H 0.615602 0.811814 0.438595 0.066 Uiso 1 1 calc R . . . .
C62 C 0.9209(3) 0.5174(2) 0.5550(3) 0.0560(14) Uani 1 1 d . U . . .
H62A H 0.913952 0.490472 0.519267 0.084 Uiso 1 1 calc GR . . . .
H62B H 0.899614 0.505614 0.596081 0.084 Uiso 1 1 calc GR . . . .
H62C H 0.978499 0.525356 0.569032 0.084 Uiso 1 1 calc GR . . . .
C362 C 0.9040(3) 0.71968(19) 0.2440(3) 0.0535(13) Uani 1 1 d . U . . .
H36A H 0.953465 0.701605 0.265127 0.080 Uiso 1 1 calc GR . . . .
H36B H 0.903983 0.725411 0.193973 0.080 Uiso 1 1 calc GR . . . .
H36C H 0.856842 0.699124 0.249220 0.080 Uiso 1 1 calc GR . . . .
C01A C 0.8912(3) 0.75260(16) 0.5070(2) 0.0376(10) Uani 1 1 d . U . . .
H01A H 0.888888 0.748723 0.555367 0.045 Uiso 1 1 calc R . . . .
C71 C 0.5280(3) 0.6220(2) 0.5136(3) 0.0505(12) Uani 1 1 d . U . . .
H71A H 0.531936 0.634080 0.562011 0.076 Uiso 1 1 calc GR . . . .
H71B H 0.494755 0.591066 0.506776 0.076 Uiso 1 1 calc GR . . . .
H71C H 0.503177 0.648505 0.480990 0.076 Uiso 1 1 calc GR . . . .
C380 C 1.0304(3) 0.79512(19) 0.5458(2) 0.0454(12) Uani 1 1 d . U . . .
C61 C 0.8817(3) 0.6091(2) 0.5791(2) 0.0605(15) Uani 1 1 d . U . . .
H61A H 0.938876 0.616165 0.597205 0.091 Uiso 1 1 calc GR . . . .
H61B H 0.855261 0.598628 0.617928 0.091 Uiso 1 1 calc GR . . . .
H61C H 0.855492 0.639876 0.557035 0.091 Uiso 1 1 calc GR . . . .
C261 C 0.6851(3) 0.5557(2) 0.1216(3) 0.0559(14) Uani 1 1 d . U . . .
H26D H 0.689741 0.518396 0.123885 0.084 Uiso 1 1 calc GR . . . .
H26E H 0.636515 0.565172 0.087941 0.084 Uiso 1 1 calc GR . . . .
H26F H 0.681331 0.569059 0.168116 0.084 Uiso 1 1 calc GR . . . .
C280 C 1.0432(3) 0.4920(2) 0.1610(3) 0.0533(13) Uani 1 1 d . U . . .
C51 C 0.6889(4) 0.8598(2) 0.3427(4) 0.0714(17) Uani 1 1 d . U . . .
H51A H 0.660577 0.879357 0.373901 0.107 Uiso 1 1 calc GR . . . .
H51B H 0.716195 0.883236 0.315385 0.107 Uiso 1 1 calc GR . . . .
H51C H 0.728914 0.837386 0.370898 0.107 Uiso 1 1 calc GR . . . .
C50 C 0.6263(3) 0.82659(19) 0.2916(3) 0.0598(14) Uani 1 1 d . U . . .
H50 H 0.655870 0.807686 0.259197 0.072 Uiso 1 1 calc R . . . .
C19 C 0.3730(3) 0.6903(2) 0.3531(3) 0.0570(14) Uani 1 1 d . U . . .
H19 H 0.357731 0.722800 0.367870 0.068 Uiso 1 1 calc R . . . .
C12 C 0.5396(3) 0.74918(19) 0.4195(3) 0.0499(12) Uani 1 1 d . U . . .
H12 H 0.528248 0.740248 0.464198 0.060 Uiso 1 1 calc R . . . .
C160 C 0.4442(3) 0.5397(2) 0.2810(3) 0.0602(15) Uani 1 1 d . U . . .
C100 C 0.3965(3) 0.72810(19) 0.1318(2) 0.0461(12) Uani 1 1 d . U . . .
C262 C 0.7661(3) 0.5555(2) 0.0240(3) 0.0663(16) Uani 1 1 d . U . . .
H26G H 0.811070 0.571263 0.006072 0.099 Uiso 1 1 calc GR . . . .
H26H H 0.715440 0.562193 -0.008638 0.099 Uiso 1 1 calc GR . . . .
H26I H 0.774918 0.518596 0.028510 0.099 Uiso 1 1 calc GR . . . .
C383 C 1.1015(3) 0.8188(2) 0.5137(3) 0.0593(14) Uani 1 1 d . U . . .
H38A H 1.121017 0.793606 0.483394 0.089 Uiso 1 1 calc GR . . . .
H38B H 1.145724 0.828558 0.551716 0.089 Uiso 1 1 calc GR . . . .
H38C H 1.081978 0.849098 0.485979 0.089 Uiso 1 1 calc GR . . . .
C381 C 0.9992(3) 0.8376(2) 0.5903(3) 0.0535(13) Uani 1 1 d . U . . .
H38D H 0.984768 0.867940 0.561123 0.080 Uiso 1 1 calc GR . . . .
H38E H 1.041656 0.846376 0.630306 0.080 Uiso 1 1 calc GR . . . .
H38F H 0.951454 0.825242 0.607573 0.080 Uiso 1 1 calc GR . . . .
C17 C 0.3425(3) 0.6041(2) 0.3175(3) 0.0599(15) Uani 1 1 d . U . . .
H17 H 0.303752 0.577554 0.307761 0.072 Uiso 1 1 calc R . . . .
C361 C 0.8258(3) 0.8026(2) 0.2432(3) 0.0623(15) Uani 1 1 d . U . . .
H36D H 0.776565 0.782649 0.243317 0.094 Uiso 1 1 calc GR . . . .
H36E H 0.831803 0.809231 0.194630 0.094 Uiso 1 1 calc GR . . . .
H36F H 0.822113 0.835050 0.267502 0.094 Uiso 1 1 calc GR . . . .
C200 C 0.8083(3) 0.42773(19) 0.3382(3) 0.0603(14) Uani 1 1 d . U . . .
C363 C 0.9774(3) 0.8027(2) 0.2717(3) 0.0600(14) Uani 1 1 d . U . . .
H36G H 0.977559 0.835942 0.294852 0.090 Uiso 1 1 calc GR . . . .
H36H H 0.976945 0.807664 0.221523 0.090 Uiso 1 1 calc GR . . . .
H36I H 1.025877 0.783547 0.292685 0.090 Uiso 1 1 calc GR . . . .
C162 C 0.4986(3) 0.5116(2) 0.3447(3) 0.0752(18) Uani 1 1 d . U . . .
H16A H 0.549764 0.530050 0.358155 0.113 Uiso 1 1 calc GR . . . .
H16B H 0.509525 0.476685 0.330950 0.113 Uiso 1 1 calc GR . . . .
H16C H 0.470355 0.510648 0.384664 0.113 Uiso 1 1 calc GR . . . .
C382 C 1.0653(3) 0.7505(2) 0.5944(3) 0.0628(15) Uani 1 1 d . U . . .
H38G H 1.022098 0.735175 0.615218 0.094 Uiso 1 1 calc GR . . . .
H38H H 1.107819 0.763366 0.631718 0.094 Uiso 1 1 calc GR . . . .
H38I H 1.087927 0.724721 0.566867 0.094 Uiso 1 1 calc GR . . . .
C282 C 1.1073(4) 0.4738(3) 0.2243(3) 0.088(2) Uani 1 1 d . U . . .
H28A H 1.132087 0.503486 0.250572 0.133 Uiso 1 1 calc GR . . . .
H28B H 1.149016 0.453923 0.207216 0.133 Uiso 1 1 calc GR . . . .
H28C H 1.081141 0.452441 0.255209 0.133 Uiso 1 1 calc GR . . . .
C18 C 0.3160(3) 0.6504(3) 0.3406(3) 0.0614(16) Uani 1 1 d D U . . .
C72 C 0.6537(3) 0.5698(2) 0.5527(3) 0.0710(18) Uani 1 1 d . U . . .
H72A H 0.706243 0.560177 0.541750 0.106 Uiso 1 1 calc GR . . . .
H72B H 0.619025 0.539562 0.550107 0.106 Uiso 1 1 calc GR . . . .
H72C H 0.661377 0.584145 0.600213 0.106 Uiso 1 1 calc GR . . . .
C161 C 0.4890(4) 0.5444(2) 0.2177(3) 0.084(2) Uani 1 1 d . U . . .
H16D H 0.453786 0.561492 0.178636 0.126 Uiso 1 1 calc GR . . . .
H16E H 0.502969 0.510341 0.202964 0.126 Uiso 1 1 calc GR . . . .
H16F H 0.538474 0.564497 0.231825 0.126 Uiso 1 1 calc GR . . . .
C163 C 0.3673(4) 0.5063(2) 0.2554(4) 0.097(2) Uani 1 1 d . U . . .
H16G H 0.335162 0.504288 0.292698 0.145 Uiso 1 1 calc GR . . . .
H16H H 0.383804 0.471887 0.244082 0.145 Uiso 1 1 calc GR . . . .
H16I H 0.334889 0.521807 0.213504 0.145 Uiso 1 1 calc GR . . . .
C101 C 0.4294(3) 0.7557(3) 0.0724(3) 0.081(2) Uani 1 1 d . U . . .
H10A H 0.428016 0.792630 0.079697 0.122 Uiso 1 1 calc GR . . . .
H10B H 0.395905 0.746977 0.027046 0.122 Uiso 1 1 calc GR . . . .
H10C H 0.485242 0.744847 0.072795 0.122 Uiso 1 1 calc GR . . . .
C103 C 0.3977(4) 0.6691(2) 0.1226(4) 0.086(2) Uani 1 1 d . U . . .
H10D H 0.453441 0.657549 0.124676 0.129 Uiso 1 1 calc GR . . . .
H10E H 0.365141 0.659802 0.077040 0.129 Uiso 1 1 calc GR . . . .
H10F H 0.375157 0.652758 0.160263 0.129 Uiso 1 1 calc GR . . . .
C281 C 1.0041(4) 0.4436(2) 0.1204(3) 0.084(2) Uani 1 1 d . U . . .
H28D H 0.972477 0.424958 0.149923 0.126 Uiso 1 1 calc GR . . . .
H28E H 1.046828 0.421405 0.109169 0.126 Uiso 1 1 calc GR . . . .
H28F H 0.968654 0.454232 0.076874 0.126 Uiso 1 1 calc GR . . . .
C102 C 0.3080(3) 0.7449(3) 0.1298(3) 0.0809(19) Uani 1 1 d . U . . .
H10G H 0.285372 0.725874 0.165217 0.121 Uiso 1 1 calc GR . . . .
H10H H 0.276065 0.737932 0.083126 0.121 Uiso 1 1 calc GR . . . .
H10I H 0.306450 0.781521 0.139693 0.121 Uiso 1 1 calc GR . . . .
C283 C 1.0849(4) 0.5238(3) 0.1096(4) 0.098(2) Uani 1 1 d . U . . .
H28G H 1.044863 0.532954 0.067998 0.147 Uiso 1 1 calc GR . . . .
H28H H 1.127943 0.503464 0.095260 0.147 Uiso 1 1 calc GR . . . .
H28I H 1.107978 0.554931 0.133152 0.147 Uiso 1 1 calc GR . . . .
C201 C 0.8743(4) 0.3875(2) 0.3274(4) 0.099(2) Uani 1 1 d . U . . .
H20A H 0.909602 0.402235 0.297598 0.149 Uiso 1 1 calc GR . . . .
H20B H 0.847873 0.356924 0.304699 0.149 Uiso 1 1 calc GR . . . .
H20C H 0.906594 0.378228 0.373047 0.149 Uiso 1 1 calc GR . . . .
C52 C 0.5594(4) 0.8598(2) 0.2465(4) 0.083(2) Uani 1 1 d . U . . .
H52A H 0.519127 0.837486 0.218523 0.125 Uiso 1 1 calc GR . . . .
H52B H 0.583810 0.881746 0.215171 0.125 Uiso 1 1 calc GR . . . .
H52C H 0.533247 0.880966 0.277528 0.125 Uiso 1 1 calc GR . . . .
C202 C 0.7513(4) 0.4370(2) 0.2680(4) 0.098(2) Uani 1 1 d . U . . .
H20D H 0.710540 0.462345 0.274422 0.147 Uiso 1 1 calc GR . . . .
H20E H 0.724574 0.404922 0.251213 0.147 Uiso 1 1 calc GR . . . .
H20F H 0.782474 0.449579 0.233444 0.147 Uiso 1 1 calc GR . . . .
C203 C 0.7627(5) 0.4081(2) 0.3944(4) 0.109(3) Uani 1 1 d . U . . .
H20G H 0.801033 0.402109 0.438231 0.164 Uiso 1 1 calc GR . . . .
H20H H 0.735177 0.376115 0.378493 0.164 Uiso 1 1 calc GR . . . .
H20I H 0.722733 0.433555 0.402479 0.164 Uiso 1 1 calc GR . . . .
C180 C 0.2258(8) 0.6662(12) 0.3473(13) 0.087(6) Uani 0.50(6) 1 d D U P A 1
C183 C 0.1694(11) 0.6469(12) 0.2791(9) 0.065(6) Uani 0.50(6) 1 d D U P A 1
H18A H 0.180208 0.666355 0.238640 0.098 Uiso 0.50(6) 1 calc GR . P A 1
H18B H 0.112825 0.651490 0.283640 0.098 Uiso 0.50(6) 1 calc GR . P A 1
H18C H 0.179825 0.610586 0.272250 0.098 Uiso 0.50(6) 1 calc GR . P A 1
C181 C 0.2092(11) 0.6363(11) 0.4128(10) 0.139(8) Uani 0.5 1 d D U P A 1
H18D H 0.220083 0.599970 0.407139 0.209 Uiso 0.5 1 calc GR . P A 1
H18E H 0.152627 0.640906 0.417301 0.209 Uiso 0.5 1 calc GR . P A 1
H18F H 0.244532 0.649314 0.455012 0.209 Uiso 0.5 1 calc GR . P A 1
C182 C 0.2101(9) 0.7220(8) 0.3633(11) 0.124(6) Uani 0.5 1 d D U P A 1
H18G H 0.248745 0.732902 0.404838 0.186 Uiso 0.5 1 calc GR . P A 1
H18H H 0.154967 0.725586 0.372304 0.186 Uiso 0.5 1 calc GR . P A 1
H18I H 0.216548 0.743212 0.323052 0.186 Uiso 0.5 1 calc GR . P A 1
C184 C 0.2253(7) 0.6504(11) 0.3550(8) 0.065(5) Uani 0.50(6) 1 d D U P A 2
C187 C 0.2007(10) 0.5987(6) 0.3842(9) 0.087(5) Uani 0.5 1 d D U P A 2
H18J H 0.194935 0.572811 0.347127 0.130 Uiso 0.5 1 calc GR . P A 2
H18K H 0.149191 0.602716 0.400347 0.130 Uiso 0.5 1 calc GR . P A 2
H18L H 0.242509 0.587958 0.423668 0.130 Uiso 0.5 1 calc GR . P A 2
C186 C 0.1703(15) 0.665(2) 0.2841(15) 0.117(10) Uani 0.50(6) 1 d D U P A 2
H18M H 0.182900 0.699677 0.270923 0.175 Uiso 0.50(6) 1 calc GR . P A 2
H18N H 0.113484 0.663111 0.289208 0.175 Uiso 0.50(6) 1 calc GR . P A 2
H18O H 0.179693 0.641043 0.247468 0.175 Uiso 0.50(6) 1 calc GR . P A 2
C185 C 0.2173(10) 0.6894(8) 0.4123(11) 0.105(6) Uani 0.5 1 d D U P A 2
H18P H 0.257436 0.682020 0.454494 0.157 Uiso 0.5 1 calc GR . P A 2
H18Q H 0.162918 0.687306 0.423482 0.157 Uiso 0.5 1 calc GR . P A 2
H18R H 0.226308 0.723832 0.395498 0.157 Uiso 0.5 1 calc GR . 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-23 4 9 0.1334
23 -4 -9 0.1334
1 -35 5 0.1168
-1 35 -5 0.1168
-3 -21 -20 0.0852
4 21 20 0.0607
-4 19 23 0.0638
22 12 -1 0.1357
-13 30 1 0.1290
21 14 -11 0.1508
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
S20 Ce1 S10 143.97(3)
O21 Ce1 S20 78.79(7)
O21 Ce1 S10 94.65(7)
O21 Ce1 C31 129.33(11)
O31 Ce1 S20 133.57(8)
O31 Ce1 S10 81.65(7)
O31 Ce1 O21 92.63(10)
O31 Ce1 O11 128.60(10)
O31 Ce1 C31 69.93(11)
O11 Ce1 S20 81.75(8)
O11 Ce1 S10 78.71(8)
O11 Ce1 O21 135.75(10)
O11 Ce1 C31 85.29(11)
C31 Ce1 S20 80.70(9)
C31 Ce1 S10 126.96(9)
C20 S20 Ce1 109.53(15)
C10 S10 Ce1 101.83(15)
C25 O21 Ce1 164.9(3)
C35 O31 Ce1 138.0(3)
C15 O11 Ce1 161.2(3)
C21 N3 C24 125.1(3)
C21 N3 C22 107.8(4)
C22 N3 C24 127.1(4)
C31 N5 C34 126.0(3)
C32 N5 C31 111.1(3)
C32 N5 C34 122.4(3)
C31 N6 C33 111.8(3)
C31 N6 C70 124.5(4)
C33 N6 C70 123.5(4)
C11 N1 C14 124.1(4)
C11 N1 C12 108.4(4)
C12 N1 C14 127.4(4)
C21 N4 C60 123.4(4)
C21 N4 C23 108.8(4)
C23 N4 C60 127.8(4)
C11 N2 C13 108.4(4)
C11 N2 C50 123.7(4)
C13 N2 C50 127.7(4)
C10 N10 C100 125.2(4)
C20 N20 C200 122.2(4)
N3 C21 C20 123.9(4)
N4 C21 N3 108.2(4)
N4 C21 C20 127.9(4)
C27 C26 C25 117.9(4)
C27 C26 C260 121.4(4)
C25 C26 C260 120.6(4)
O31 C35 C34 120.6(4)
O31 C35 C36 121.9(4)
C34 C35 C36 117.5(4)
C29 C24 N3 118.1(4)
C29 C24 C25 124.1(4)
C25 C24 N3 117.8(3)
N5 C31 Ce1 121.7(3)
N6 C31 Ce1 130.2(3)
N6 C31 N5 103.4(3)
C35 C34 N5 120.9(4)
C01A C34 N5 117.2(4)
C01A C34 C35 121.8(4)
N10 C10 S10 135.1(4)
N10 C10 C11 110.3(4)
C11 C10 S10 114.6(3)
C36 C37 H37 117.7
C38 C37 H37 117.7
C38 C37 C36 124.5(4)
N1 C11 C10 122.8(4)
N2 C11 N1 108.1(4)
N2 C11 C10 128.9(4)
C35 C36 C360 121.7(4)
C37 C36 C35 117.8(4)
C37 C36 C360 120.4(4)
C26 C27 H27 117.3
C26 C27 C28 125.4(4)
C28 C27 H27 117.3
O11 C15 C14 119.9(4)
O11 C15 C16 123.4(4)
C14 C15 C16 116.7(4)
C24 C29 H29 119.8
C28 C29 C24 120.5(4)
C28 C29 H29 119.8
O21 C25 C26 123.6(4)
O21 C25 C24 120.2(4)
C24 C25 C26 116.1(4)
C15 C14 N1 119.0(4)
C19 C14 N1 117.4(4)
C19 C14 C15 123.6(4)
N5 C32 H32 126.5
C33 C32 N5 106.9(4)
C33 C32 H32 126.5
N20 C20 S20 134.9(4)
N20 C20 C21 111.9(4)
C21 C20 S20 113.2(3)
C27 C28 C280 120.9(4)
C29 C28 C27 115.9(4)
C29 C28 C280 123.2(4)
C37 C38 C01A 116.3(4)
C37 C38 C380 123.3(4)
C01A C38 C380 120.3(4)
N4 C60 H60 108.0
N4 C60 C62 110.1(4)
N4 C60 C61 111.0(4)
C62 C60 H60 108.0
C61 C60 H60 108.0
C61 C60 C62 111.7(4)
N3 C22 H22 126.0
C23 C22 N3 108.0(4)
C23 C22 H22 126.0
N6 C33 H33 126.6
C32 C33 N6 106.8(4)
C32 C33 H33 126.6
C26 C260 C263 109.6(4)
C261 C260 C26 109.8(4)
C261 C260 C263 109.4(4)
C262 C260 C26 112.7(4)
C262 C260 C263 107.3(4)
C262 C260 C261 107.9(4)
C260 C263 H26A 109.5
C260 C263 H26B 109.5
C260 C263 H26C 109.5
H26A C263 H26B 109.5
H26A C263 H26C 109.5
H26B C263 H26C 109.5
N4 C23 H23 126.4
C22 C23 N4 107.2(4)
C22 C23 H23 126.4
N6 C70 H70 108.0
N6 C70 C71 112.9(4)
N6 C70 C72 110.3(4)
C71 C70 H70 108.0
C72 C70 H70 108.0
C72 C70 C71 109.3(4)
C362 C360 C36 110.7(4)
C362 C360 C363 106.8(4)
C361 C360 C36 110.5(4)
C361 C360 C362 109.1(4)
C361 C360 C363 107.0(4)
C363 C360 C36 112.5(4)
C15 C16 C160 121.1(4)
C17 C16 C15 117.1(5)
C17 C16 C160 121.7(4)
N2 C13 H13 126.0
C12 C13 N2 107.9(4)
C12 C13 H13 126.0
C60 C62 H62A 109.5
C60 C62 H62B 109.5
C60 C62 H62C 109.5
H62A C62 H62B 109.5
H62A C62 H62C 109.5
H62B C62 H62C 109.5
C360 C362 H36A 109.5
C360 C362 H36B 109.5
C360 C362 H36C 109.5
H36A C362 H36B 109.5
H36A C362 H36C 109.5
H36B C362 H36C 109.5
C34 C01A C38 121.9(4)
C34 C01A H01A 119.0
C38 C01A H01A 119.0
C70 C71 H71A 109.5
C70 C71 H71B 109.5
C70 C71 H71C 109.5
H71A C71 H71B 109.5
H71A C71 H71C 109.5
H71B C71 H71C 109.5
C38 C380 C383 112.2(4)
C38 C380 C381 109.8(4)
C381 C380 C383 107.2(4)
C382 C380 C38 110.2(4)
C382 C380 C383 107.9(4)
C382 C380 C381 109.5(4)
C60 C61 H61A 109.5
C60 C61 H61B 109.5
C60 C61 H61C 109.5
H61A C61 H61B 109.5
H61A C61 H61C 109.5
H61B C61 H61C 109.5
C260 C261 H26D 109.5
C260 C261 H26E 109.5
C260 C261 H26F 109.5
H26D C261 H26E 109.5
H26D C261 H26F 109.5
H26E C261 H26F 109.5
C282 C280 C28 111.8(4)
C282 C280 C281 108.2(5)
C282 C280 C283 109.9(5)
C281 C280 C28 109.7(4)
C283 C280 C28 109.2(4)
C283 C280 C281 107.9(5)
H51A C51 H51B 109.5
H51A C51 H51C 109.5
H51B C51 H51C 109.5
C50 C51 H51A 109.5
C50 C51 H51B 109.5
C50 C51 H51C 109.5
N2 C50 C51 109.7(5)
N2 C50 H50 108.5
N2 C50 C52 109.6(4)
C51 C50 H50 108.5
C52 C50 C51 112.1(4)
C52 C50 H50 108.5
C14 C19 H19 120.3
C18 C19 C14 119.3(5)
C18 C19 H19 120.3
N1 C12 H12 126.4
C13 C12 N1 107.2(4)
C13 C12 H12 126.4
C16 C160 C162 108.0(5)
C16 C160 C163 111.3(5)
C161 C160 C16 111.5(4)
C161 C160 C162 111.0(5)
C161 C160 C163 106.7(5)
C163 C160 C162 108.3(4)
N10 C100 C101 112.5(4)
N10 C100 C103 109.6(4)
N10 C100 C102 106.1(4)
C101 C100 C103 111.4(5)
C101 C100 C102 108.8(4)
C102 C100 C103 108.1(5)
C260 C262 H26G 109.5
C260 C262 H26H 109.5
C260 C262 H26I 109.5
H26G C262 H26H 109.5
H26G C262 H26I 109.5
H26H C262 H26I 109.5
C380 C383 H38A 109.5
C380 C383 H38B 109.5
C380 C383 H38C 109.5
H38A C383 H38B 109.5
H38A C383 H38C 109.5
H38B C383 H38C 109.5
C380 C381 H38D 109.5
C380 C381 H38E 109.5
C380 C381 H38F 109.5
H38D C381 H38E 109.5
H38D C381 H38F 109.5
H38E C381 H38F 109.5
C16 C17 H17 116.9
C18 C17 C16 126.1(5)
C18 C17 H17 116.9
C360 C361 H36D 109.5
C360 C361 H36E 109.5
C360 C361 H36F 109.5
H36D C361 H36E 109.5
H36D C361 H36F 109.5
H36E C361 H36F 109.5
N20 C200 C201 104.7(4)
N20 C200 C202 111.2(4)
N20 C200 C203 110.5(5)
C202 C200 C201 109.2(5)
C203 C200 C201 109.2(5)
C203 C200 C202 111.7(6)
C360 C363 H36G 109.5
C360 C363 H36H 109.5
C360 C363 H36I 109.5
H36G C363 H36H 109.5
H36G C363 H36I 109.5
H36H C363 H36I 109.5
C160 C162 H16A 109.5
C160 C162 H16B 109.5
C160 C162 H16C 109.5
H16A C162 H16B 109.5
H16A C162 H16C 109.5
H16B C162 H16C 109.5
C380 C382 H38G 109.5
C380 C382 H38H 109.5
C380 C382 H38I 109.5
H38G C382 H38H 109.5
H38G C382 H38I 109.5
H38H C382 H38I 109.5
C280 C282 H28A 109.5
C280 C282 H28B 109.5
C280 C282 H28C 109.5
H28A C282 H28B 109.5
H28A C282 H28C 109.5
H28B C282 H28C 109.5
C19 C18 C180 114.8(11)
C19 C18 C184 127.6(11)
C17 C18 C19 116.9(5)
C17 C18 C180 128.0(11)
C17 C18 C184 115.4(11)
C70 C72 H72A 109.5
C70 C72 H72B 109.5
C70 C72 H72C 109.5
H72A C72 H72B 109.5
H72A C72 H72C 109.5
H72B C72 H72C 109.5
C160 C161 H16D 109.5
C160 C161 H16E 109.5
C160 C161 H16F 109.5
H16D C161 H16E 109.5
H16D C161 H16F 109.5
H16E C161 H16F 109.5
C160 C163 H16G 109.5
C160 C163 H16H 109.5
C160 C163 H16I 109.5
H16G C163 H16H 109.5
H16G C163 H16I 109.5
H16H C163 H16I 109.5
C100 C101 H10A 109.5
C100 C101 H10B 109.5
C100 C101 H10C 109.5
H10A C101 H10B 109.5
H10A C101 H10C 109.5
H10B C101 H10C 109.5
C100 C103 H10D 109.5
C100 C103 H10E 109.5
C100 C103 H10F 109.5
H10D C103 H10E 109.5
H10D C103 H10F 109.5
H10E C103 H10F 109.5
C280 C281 H28D 109.5
C280 C281 H28E 109.5
C280 C281 H28F 109.5
H28D C281 H28E 109.5
H28D C281 H28F 109.5
H28E C281 H28F 109.5
C100 C102 H10G 109.5
C100 C102 H10H 109.5
C100 C102 H10I 109.5
H10G C102 H10H 109.5
H10G C102 H10I 109.5
H10H C102 H10I 109.5
C280 C283 H28G 109.5
C280 C283 H28H 109.5
C280 C283 H28I 109.5
H28G C283 H28H 109.5
H28G C283 H28I 109.5
H28H C283 H28I 109.5
C200 C201 H20A 109.5
C200 C201 H20B 109.5
C200 C201 H20C 109.5
H20A C201 H20B 109.5
H20A C201 H20C 109.5
H20B C201 H20C 109.5
C50 C52 H52A 109.5
C50 C52 H52B 109.5
C50 C52 H52C 109.5
H52A C52 H52B 109.5
H52A C52 H52C 109.5
H52B C52 H52C 109.5
C200 C202 H20D 109.5
C200 C202 H20E 109.5
C200 C202 H20F 109.5
H20D C202 H20E 109.5
H20D C202 H20F 109.5
H20E C202 H20F 109.5
C200 C203 H20G 109.5
C200 C203 H20H 109.5
C200 C203 H20I 109.5
H20G C203 H20H 109.5
H20G C203 H20I 109.5
H20H C203 H20I 109.5
C183 C180 C18 106.6(12)
C181 C180 C18 104.4(18)
C181 C180 C183 111(2)
C182 C180 C18 117.8(16)
C182 C180 C183 112(2)
C182 C180 C181 104.6(15)
C180 C183 H18A 109.5
C180 C183 H18B 109.5
C180 C183 H18C 109.5
H18A C183 H18B 109.5
H18A C183 H18C 109.5
H18B C183 H18C 109.5
C180 C181 H18D 109.5
C180 C181 H18E 109.5
C180 C181 H18F 109.5
H18D C181 H18E 109.5
H18D C181 H18F 109.5
H18E C181 H18F 109.5
C180 C182 H18G 109.5
C180 C182 H18H 109.5
C180 C182 H18I 109.5
H18G C182 H18H 109.5
H18G C182 H18I 109.5
H18H C182 H18I 109.5
C187 C184 C18 112.9(16)
C187 C184 C186 112(3)
C186 C184 C18 106.3(13)
C185 C184 C18 109.9(13)
C185 C184 C187 104.6(13)
C185 C184 C186 111(3)
C184 C187 H18J 109.5
C184 C187 H18K 109.5
C184 C187 H18L 109.5
H18J C187 H18K 109.5
H18J C187 H18L 109.5
H18K C187 H18L 109.5
C184 C186 H18M 109.5
C184 C186 H18N 109.5
C184 C186 H18O 109.5
H18M C186 H18N 109.5
H18M C186 H18O 109.5
H18N C186 H18O 109.5
C184 C185 H18P 109.5
C184 C185 H18Q 109.5
C184 C185 H18R 109.5
H18P C185 H18Q 109.5
H18P C185 H18R 109.5
H18Q C185 H18R 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ce1 S20 2.9955(12)
Ce1 S10 3.0484(12)
Ce1 O21 2.280(3)
Ce1 O31 2.273(3)
Ce1 O11 2.277(3)
Ce1 C31 2.716(4)
S20 C20 1.737(4)
S10 C10 1.766(4)
O21 C25 1.321(5)
O31 C35 1.326(5)
O11 C15 1.329(5)
N3 C21 1.343(5)
N3 C24 1.447(5)
N3 C22 1.383(5)
N5 C31 1.378(5)
N5 C34 1.456(5)
N5 C32 1.376(5)
N6 C31 1.344(5)
N6 C33 1.384(6)
N6 C70 1.476(5)
N1 C11 1.342(5)
N1 C14 1.444(5)
N1 C12 1.375(6)
N4 C21 1.338(5)
N4 C60 1.492(5)
N4 C23 1.378(6)
N2 C11 1.334(5)
N2 C13 1.370(6)
N2 C50 1.476(6)
N10 C10 1.269(5)
N10 C100 1.462(6)
N20 C20 1.266(5)
N20 C200 1.481(6)
C21 C20 1.501(6)
C26 C27 1.385(6)
C26 C25 1.418(6)
C26 C260 1.538(6)
C35 C34 1.404(6)
C35 C36 1.421(6)
C24 C29 1.378(6)
C24 C25 1.400(6)
C34 C01A 1.378(6)
C10 C11 1.505(6)
C37 H37 0.9300
C37 C36 1.402(6)
C37 C38 1.379(6)
C36 C360 1.549(6)
C27 H27 0.9300
C27 C28 1.396(6)
C15 C14 1.391(6)
C15 C16 1.424(6)
C29 H29 0.9300
C29 C28 1.374(6)
C14 C19 1.389(6)
C32 H32 0.9300
C32 C33 1.335(6)
C28 C280 1.541(6)
C38 C01A 1.385(6)
C38 C380 1.526(6)
C60 H60 0.9800
C60 C62 1.520(6)
C60 C61 1.507(6)
C22 H22 0.9300
C22 C23 1.337(6)
C33 H33 0.9300
C260 C263 1.545(6)
C260 C261 1.530(6)
C260 C262 1.529(6)
C263 H26A 0.9600
C263 H26B 0.9600
C263 H26C 0.9600
C23 H23 0.9300
C70 H70 0.9800
C70 C71 1.516(6)
C70 C72 1.505(7)
C360 C362 1.528(6)
C360 C361 1.525(7)
C360 C363 1.534(6)
C16 C160 1.532(7)
C16 C17 1.376(7)
C13 H13 0.9300
C13 C12 1.339(7)
C62 H62A 0.9600
C62 H62B 0.9600
C62 H62C 0.9600
C362 H36A 0.9600
C362 H36B 0.9600
C362 H36C 0.9600
C01A H01A 0.9300
C71 H71A 0.9600
C71 H71B 0.9600
C71 H71C 0.9600
C380 C383 1.542(6)
C380 C381 1.525(7)
C380 C382 1.515(7)
C61 H61A 0.9600
C61 H61B 0.9600
C61 H61C 0.9600
C261 H26D 0.9600
C261 H26E 0.9600
C261 H26F 0.9600
C280 C282 1.522(7)
C280 C281 1.540(8)
C280 C283 1.528(7)
C51 H51A 0.9600
C51 H51B 0.9600
C51 H51C 0.9600
C51 C50 1.538(7)
C50 H50 0.9800
C50 C52 1.526(8)
C19 H19 0.9300
C19 C18 1.380(8)
C12 H12 0.9300
C160 C162 1.545(7)
C160 C161 1.526(8)
C160 C163 1.534(7)
C100 C101 1.513(7)
C100 C103 1.526(8)
C100 C102 1.516(7)
C262 H26G 0.9600
C262 H26H 0.9600
C262 H26I 0.9600
C383 H38A 0.9600
C383 H38B 0.9600
C383 H38C 0.9600
C381 H38D 0.9600
C381 H38E 0.9600
C381 H38F 0.9600
C17 H17 0.9300
C17 C18 1.365(8)
C361 H36D 0.9600
C361 H36E 0.9600
C361 H36F 0.9600
C200 C201 1.542(7)
C200 C202 1.502(8)
C200 C203 1.500(9)
C363 H36G 0.9600
C363 H36H 0.9600
C363 H36I 0.9600
C162 H16A 0.9600
C162 H16B 0.9600
C162 H16C 0.9600
C382 H38G 0.9600
C382 H38H 0.9600
C382 H38I 0.9600
C282 H28A 0.9600
C282 H28B 0.9600
C282 H28C 0.9600
C18 C180 1.570(13)
C18 C184 1.568(12)
C72 H72A 0.9600
C72 H72B 0.9600
C72 H72C 0.9600
C161 H16D 0.9600
C161 H16E 0.9600
C161 H16F 0.9600
C163 H16G 0.9600
C163 H16H 0.9600
C163 H16I 0.9600
C101 H10A 0.9600
C101 H10B 0.9600
C101 H10C 0.9600
C103 H10D 0.9600
C103 H10E 0.9600
C103 H10F 0.9600
C281 H28D 0.9600
C281 H28E 0.9600
C281 H28F 0.9600
C102 H10G 0.9600
C102 H10H 0.9600
C102 H10I 0.9600
C283 H28G 0.9600
C283 H28H 0.9600
C283 H28I 0.9600
C201 H20A 0.9600
C201 H20B 0.9600
C201 H20C 0.9600
C52 H52A 0.9600
C52 H52B 0.9600
C52 H52C 0.9600
C202 H20D 0.9600
C202 H20E 0.9600
C202 H20F 0.9600
C203 H20G 0.9600
C203 H20H 0.9600
C203 H20I 0.9600
C180 C183 1.531(17)
C180 C181 1.53(3)
C180 C182 1.50(2)
C183 H18A 0.9600
C183 H18B 0.9600
C183 H18C 0.9600
C181 H18D 0.9600
C181 H18E 0.9600
C181 H18F 0.9600
C182 H18G 0.9600
C182 H18H 0.9600
C182 H18I 0.9600
C184 C187 1.52(3)
C184 C186 1.524(17)
C184 C185 1.50(2)
C187 H18J 0.9600
C187 H18K 0.9600
C187 H18L 0.9600
C186 H18M 0.9600
C186 H18N 0.9600
C186 H18O 0.9600
C185 H18P 0.9600
C185 H18Q 0.9600
C185 H18R 0.9600
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
-23.0001 3.9998 8.9999 0.0183 -0.1991 -0.9875
23.0001 -3.9998 -8.9999 -0.0183 0.1991 0.9875
1.0001 -35.0004 5.0002 -0.1837 0.9678 -0.0796
-1.0001 35.0004 -5.0002 0.1837 -0.9678 0.0796
-2.9999 -21.0003 -20.0001 -0.9567 0.2313 -0.0039
3.9999 21.0003 20.0001 0.9713 -0.2217 0.0440
-4.0001 19.0002 23.0001 0.9372 -0.2066 -0.3061
22.0000 12.0004 -0.9999 0.4129 -0.1077 0.9179
-13.0001 30.0002 0.9998 0.1632 -0.8737 -0.4623
21.0000 14.0004 -11.0000 0.0743 -0.3051 0.9642
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.500 0.500 1.000 617.0 81.2
2 0.500 0.000 0.500 617.0 81.2
3 0.238 0.094 0.800 7.2 0.0
4 0.238 0.406 0.300 7.2 0.0
5 0.763 0.594 0.700 7.2 0.0
6 0.763 0.906 0.200 7.2 0.0
