#------------------------------------------------------------------------------
#$Date: 2025-08-05 23:55:15 +0300 (Tue, 05 Aug 2025) $
#$Revision: 301505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/47/7134727.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_7134727
loop_
_publ_author_name
'Zhang, Jinli'
'Xi, Xiao-Juan'
'Xu, Lin'
'Lang, Feifan'
'Yang, Yan'
'Pang, Jiandong'
_publ_section_title
;
 Rare-earth-pentacene-octacarboxylate frameworks for highly efficient
 urinary 1-HP fluorescence sensing.
;
_journal_issue                   60
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11195
_journal_page_last               11198
_journal_paper_doi               10.1039/d5cc02537k
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C107 H81 Ce2 N2 O20'
_chemical_formula_sum            'C107 H81 Ce2 N2 O20'
_chemical_formula_weight         1994.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-02-14
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-05-03 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                91.6820(10)
_cell_angle_beta                 94.913(2)
_cell_angle_gamma                102.427(2)
_cell_formula_units_Z            1
_cell_length_a                   12.0155(3)
_cell_length_b                   15.2802(2)
_cell_length_c                   19.6685(3)
_cell_measurement_reflns_used    39192
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.7890
_cell_measurement_theta_min      2.9790
_cell_volume                     3509.32(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  93.00   0.50    0.05    --   47.66-125.00  90.00  148
  2  ω     36.00 107.00   0.50    0.13    --  105.90-125.00 120.00  142
  3  ω     69.00 102.00   0.50    0.13    --  105.90 -95.00  90.00   66
  4  ω     39.00 104.00   0.50    0.13    --  105.90 -95.00 150.00  130
  5  ω     71.00 103.00   0.50    0.13    --  105.90 -95.00   0.00   64
  6  ω     86.00 112.00   0.50    0.13    --  105.90-125.00 -60.00   52
  7  ω     40.00  90.00   0.50    0.13    --  105.90 -95.00-120.00  100
  8  ω     42.00  75.00   0.50    0.13    --  105.90 -61.00 -30.00   66
  9  ω     44.00  73.00   0.50    0.13    --  105.90 -61.00 -90.00   58
 10  ω     39.00  65.00   0.50    0.13    --  105.90 -61.00  30.00   52
 11  ω    -24.00  70.00   0.50    0.05    --   47.66 -77.00 132.00  188
 12  ω     33.00 108.00   0.50    0.13    --  105.90 -77.00 132.00  150
 13  ω     33.00  75.00   0.50    0.13    --  105.90 -61.00  90.00   84
 14  ω    109.00 135.00   0.50    0.13    --  105.90  15.00 120.00   52
 15  ω    145.00 170.00   0.50    0.13    --  105.90  15.00 120.00   50
 16  ω     83.00 178.00   0.50    0.13    --  105.90  77.00-101.00  190
 17  ω     93.00 178.00   0.50    0.13    --  105.90  45.00-150.00  170
 18  ω     93.00 157.00   0.50    0.13    --  105.90  30.00-180.00  128
 19  ω     25.00 119.00   0.50    0.05    --   47.66  77.00-101.00  188
 20  ω    -70.00  25.00   0.50    0.05    --  -47.66  77.00-101.00  190
 21  ω    -23.00  28.00   0.50    0.05    --  -47.66  19.00 -90.00  102
 22  ω    -39.00  25.00   0.50    0.05    --  -47.66  38.00-120.00  128
 23  ω    -23.00  28.00   0.50    0.05    --  -47.66  19.00-150.00  102
 24  ω    -23.00  28.00   0.50    0.05    --  -47.66  19.00 -30.00  102
 25  ω    -23.00  28.00   0.50    0.05    --  -47.66  19.00  60.00  102
 26  ω   -108.00 -35.00   0.50    0.13    -- -104.50 110.00  69.40  146
 27  ω   -123.00 -32.00   0.50    0.13    -- -104.50 140.00 135.44  182
 28  ω   -111.00 -35.00   0.50    0.13    -- -104.50 125.00 -60.00  152
 29  ω   -111.00 -35.00   0.50    0.13    -- -104.50 125.00 -90.00  152
 30  ω   -111.00 -35.00   0.50    0.13    -- -104.50 125.00-150.00  152
 31  ω   -123.00 -32.00   0.50    0.13    -- -104.50 140.00-104.33  182
 32  ω   -111.00 -35.00   0.50    0.13    -- -104.50 125.00   0.00  152
 33  ω    -68.00 -32.00   0.50    0.13    -- -104.50  61.00  30.00   72
 34  ω    -68.00 -32.00   0.50    0.13    -- -104.50  61.00  90.00   72
 35  ω    -68.00 -32.00   0.50    0.13    -- -104.50  61.00 150.00   72
 36  ω   -101.00 -32.00   0.50    0.13    -- -104.50  77.00   0.00  138
 37  ω   -101.00 -32.00   0.50    0.13    -- -104.50  77.00 -30.00  138
 38  ω   -101.00 -32.00   0.50    0.13    -- -104.50  77.00-101.00  138
 39  ω   -174.00 -91.00   0.50    0.13    -- -104.50 -51.00-148.29  166
 40  ω   -174.00 -89.00   0.50    0.13    -- -104.50 -58.00-109.28  170
 41  ω   -174.00 -90.00   0.50    0.13    -- -104.50 -56.00-119.65  168
 42  ω   -174.00 -90.00   0.50    0.13    -- -104.50 -56.00-179.84  168
 43  ω   -119.00 -25.00   0.50    0.05    --  -47.66 -77.00 132.00  188
 44  ω   -174.00 -82.00   0.50    0.13    -- -104.50 -77.00 132.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0741273000
_diffrn_orient_matrix_UB_12      0.0483512000
_diffrn_orient_matrix_UB_13      0.0635444000
_diffrn_orient_matrix_UB_21      -0.0983709000
_diffrn_orient_matrix_UB_22      0.0443903000
_diffrn_orient_matrix_UB_23      0.0173083000
_diffrn_orient_matrix_UB_31      -0.0471152000
_diffrn_orient_matrix_UB_32      -0.0798483000
_diffrn_orient_matrix_UB_33      0.0431005000
_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  0.0513
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65301
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.837
_diffrn_reflns_theta_min         2.257
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.343
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    0.944
_exptl_crystal_description       needle
_exptl_crystal_F_000             1013
_refine_diff_density_max         2.693
_refine_diff_density_min         -3.616
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         14357
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1632P)²+14.4404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2506
_refine_ls_wR_factor_ref         0.2558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13362
_reflns_number_total             14357
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc02537k2.cif
_cod_data_source_block           NKM-567-Ce
_cod_depositor_comments
'Adding full bibliography for 7134726--7134728.cif.'
_cod_database_code               7134727
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H O Ce'
_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.
;
_olex2_refinement_description
;
1. Restrained distances
 C23-O5
 1.37 with sigma of 0.02
 O5-C25
 1.44 with sigma of 0.02
 C25-C26
 1.5 with sigma of 0.02
 C26-C27
 1.5 with sigma of 0.02
 C27-C28
 1.5 with sigma of 0.02
 C23-C25
 2.4 with sigma of 0.02
 O5-C26
 2.4 with sigma of 0.02
 C25-C27
 2.5 with sigma of 0.02
 C26-C28
 2.55 with sigma of 0.02
 O10-C50
 1.26 with sigma of 0.02
 C50-N1
 1.33 with sigma of 0.02
 C51-N1
 1.48 with sigma of 0.02
 N1-C53
 1.48 with sigma of 0.02
 C51-C52
 1.5 with sigma of 0.02
 C53-C54
 1.5 with sigma of 0.02
 C52-N1
 2.5 with sigma of 0.02
 N1-C54
 2.5 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(C28) = Uanis(C27) = Uanis(C26) = Uanis(C25) = Uanis(O5) = Uanis(C23) =
Uanis(C24) = Uanis(C22)
Uanis(O6) = Uanis(C38) = Uanis(O7)
Uanis(O3) = Uanis(C14) = Uanis(O4) = Uanis(C13)
Uanis(C52) = Uanis(C51) = Uanis(N1) = Uanis(C53) = Uanis(C54) = Uanis(C50) =
Uanis(O10)
3. Others
 Fixed Sof: C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5)
4.a Ternary CH refined with riding coordinates:
 C29(H29), C21(H21)
4.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C51(H51A,H51B), C53(H53A,H53B), C27(H27A,H27B)
4.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C20(H20), C32(H32), C42(H42), C40(H40), C7(H7), C3(H3), C4(H4),
 C6(H6), C44(H44), C12(H12), C48(H48), C45(H45), C39(H39), C11(H11), C35(H35),
 C36(H36), C49(H49), C16(H16), C15(H15), C50(H50)
4.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C54(H54A,H54B,H54C), C52(H52A,H52B,H52C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.050
_oxdiff_exptl_absorpt_empirical_full_min 0.415
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce -0.05561(2) 0.11551(2) 0.02422(2) 0.02855(14) Uani 1 1 d . . . . .
O5 O 0.7396(4) 0.5309(4) 0.5124(3) 0.0507(6) Uani 1 1 d D . . . .
O2 O 0.0861(4) 0.0365(4) 0.0711(2) 0.0437(11) Uani 1 1 d . . . . .
O9 O 0.0751(5) 0.1383(4) 0.9317(3) 0.0511(13) Uani 1 1 d . . . . .
O10 O 0.1077(6) 0.2457(5) 0.0594(4) 0.0797(11) Uani 1 1 d D . . . .
O6 O 0.8974(6) 0.2515(6) 0.9672(3) 0.0753(13) Uani 1 1 d . . . . .
O4 O 0.9256(7) 0.1420(6) 0.1534(4) 0.0778(12) Uani 1 1 d . . . . .
O1 O 0.1985(6) -0.0603(4) 0.0750(3) 0.0656(18) Uani 1 1 d . . . . .
O8 O 0.1640(5) 0.0232(4) 0.9343(3) 0.0553(14) Uani 1 1 d . . . . .
C19 C 0.5458(5) 0.2835(4) 0.4628(3) 0.0287(11) Uani 1 1 d . . . . .
C24 C 0.5655(6) 0.5854(6) 0.4955(4) 0.0507(6) Uani 1 1 d . . . . .
C17 C 0.3657(5) 0.2180(4) 0.3968(3) 0.0311(12) Uani 1 1 d . . . . .
H17 H 0.284346 0.205280 0.392158 0.037 Uiso 1 1 calc R U . . .
C22 C 0.5543(6) 0.4306(6) 0.5125(4) 0.0507(6) Uani 1 1 d . . . . .
C9 C 0.5444(6) 0.2063(4) 0.3541(3) 0.0328(12) Uani 1 1 d . . . . .
C8 C 0.4249(5) 0.1881(4) 0.3464(3) 0.0322(12) Uani 1 1 d . . . . .
C23 C 0.6212(6) 0.5156(6) 0.5072(4) 0.0507(6) Uani 1 1 d D . . . .
C20 C 0.6046(5) 0.2519(4) 0.4136(3) 0.0317(12) Uani 1 1 d . . . . .
H20 H 0.685592 0.260996 0.419935 0.038 Uiso 1 1 calc R U . . .
C29 C 0.3757(5) 0.3154(4) 0.5101(3) 0.0307(12) Uani 1 1 d . . . . .
H29 H 0.290219 0.303965 0.504228 0.037 Uiso 1 1 calc R U . . .
C21 C 0.5995(5) 0.3460(4) 0.5244(3) 0.0294(12) Uani 1 1 d . . . . .
H21 H 0.684958 0.357168 0.530175 0.035 Uiso 1 1 calc R U . . .
C18 C 0.4269(5) 0.2672(4) 0.4547(3) 0.0292(11) Uani 1 1 d . . . . .
C31 C 0.5430(5) 0.3057(4) 0.5862(3) 0.0303(12) Uani 1 1 d . . . . .
C43 C 0.3463(6) 0.2040(5) 0.7503(3) 0.0385(14) Uani 1 1 d . . . . .
C30 C 0.4227(5) 0.2892(4) 0.5783(3) 0.0316(12) Uani 1 1 d . . . . .
C46 C 0.2139(6) 0.1336(5) 0.8558(3) 0.0395(14) Uani 1 1 d . . . . .
C41 C 0.4163(6) 0.2422(4) 0.6950(3) 0.0368(13) Uani 1 1 d . . . . .
C32 C 0.5996(6) 0.2927(4) 0.6482(3) 0.0345(13) Uani 1 1 d . . . . .
H32 H 0.680889 0.303993 0.653250 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3570(6) 0.1402(4) 0.2840(3) 0.0364(13) Uani 1 1 d . . . . .
C42 C 0.3605(5) 0.2565(4) 0.6318(3) 0.0328(12) Uani 1 1 d . . . . .
H42 H 0.279205 0.243541 0.625722 0.039 Uiso 1 1 calc R U . . .
C40 C 0.5740(7) 0.3063(5) 0.8293(4) 0.0456(16) Uani 1 1 d . . . . .
H40 H 0.507254 0.330362 0.826251 0.055 Uiso 1 1 calc R U . . .
C10 C 0.6169(6) 0.1914(5) 0.2986(3) 0.0375(14) Uani 1 1 d . . . . .
C7 C 0.2066(6) 0.1306(5) 0.1927(4) 0.0430(15) Uani 1 1 d . . . . .
H7 H 0.146026 0.154155 0.171462 0.052 Uiso 1 1 calc R U . . .
C2 C 0.2313(6) 0.0545(5) 0.1647(3) 0.0395(14) Uani 1 1 d . . . . .
C3 C 0.3187(6) 0.0190(5) 0.1973(3) 0.0413(15) Uani 1 1 d . . . . .
H3 H 0.335348 -0.034454 0.179067 0.050 Uiso 1 1 calc R U . . .
C4 C 0.3809(6) 0.0616(5) 0.2561(3) 0.0402(15) Uani 1 1 d . . . . .
H4 H 0.440393 0.037187 0.277756 0.048 Uiso 1 1 calc R U . . .
C6 C 0.2686(6) 0.1735(5) 0.2511(4) 0.0422(15) Uani 1 1 d . . . . .
H6 H 0.250630 0.226553 0.269267 0.051 Uiso 1 1 calc R U . . .
C44 C 0.2667(7) 0.2481(5) 0.7737(4) 0.0421(15) Uani 1 1 d . . . . .
H44 H 0.256056 0.301984 0.753856 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7805(7) 0.1425(5) 0.2600(4) 0.0457(16) Uani 1 1 d . . . . .
H12 H 0.842177 0.113378 0.268909 0.055 Uiso 1 1 calc R U . . .
C34 C 0.6040(6) 0.2638(4) 0.7715(3) 0.0388(14) Uani 1 1 d . . . . .
C47 C 0.1451(7) 0.0955(5) 0.9117(4) 0.0456(16) Uani 1 1 d . . . . .
C48 C 0.2953(7) 0.0896(5) 0.8317(4) 0.0443(16) Uani 1 1 d . . . . .
H48 H 0.306232 0.035463 0.850978 0.053 Uiso 1 1 calc R U . . .
C45 C 0.2016(6) 0.2133(5) 0.8264(4) 0.0432(15) Uani 1 1 d . . . . .
H45 H 0.147983 0.244675 0.842443 0.052 Uiso 1 1 calc R U . . .
C39 C 0.6422(8) 0.3135(6) 0.8915(4) 0.0508(18) Uani 1 1 d . . . . .
H39 H 0.622724 0.343660 0.930128 0.061 Uiso 1 1 calc R U . . .
C11 C 0.7096(6) 0.1508(5) 0.3106(4) 0.0442(16) Uani 1 1 d . . . . .
H11 H 0.724402 0.128498 0.354214 0.053 Uiso 1 1 calc R U . . .
C1 C 0.1682(7) 0.0071(5) 0.0992(3) 0.0442(16) Uani 1 1 d . . . . .
C33 C 0.5378(6) 0.2629(4) 0.7037(3) 0.0366(13) Uani 1 1 d . . . . .
C35 C 0.7017(7) 0.2269(5) 0.7785(4) 0.0447(16) Uani 1 1 d . . . . .
H35 H 0.722423 0.197162 0.740040 0.054 Uiso 1 1 calc R U . . .
C36 C 0.7676(7) 0.2329(5) 0.8394(4) 0.0462(16) Uani 1 1 d . . . . .
H36 H 0.833361 0.207593 0.842886 0.055 Uiso 1 1 calc R U . . .
C49 C 0.3599(7) 0.1253(5) 0.7796(4) 0.0454(16) Uani 1 1 d . . . . .
H49 H 0.414597 0.094871 0.763719 0.054 Uiso 1 1 calc R U . . .
C37 C 0.7382(7) 0.2764(5) 0.8966(4) 0.0486(17) Uani 1 1 d . . . . .
C13 C 0.7619(10) 0.1763(9) 0.1968(5) 0.0778(12) Uani 1 1 d . . . . .
C16 C 0.5992(8) 0.2246(6) 0.2334(4) 0.054(2) Uani 1 1 d . . . . .
H16 H 0.536702 0.252648 0.223593 0.065 Uiso 1 1 calc R U . . .
C25 C 0.7914(6) 0.5504(6) 0.5809(4) 0.0507(6) Uani 1 1 d D . . . .
H25A H 0.768416 0.497959 0.608944 0.061 Uiso 1 1 calc R U . . .
H25B H 0.766585 0.602061 0.601490 0.061 Uiso 1 1 calc R U . . .
C14 C 0.8381(11) 0.1668(9) 0.1423(5) 0.0778(12) Uani 1 1 d . . . . .
N1 N 0.2637(7) 0.3442(6) 0.0297(5) 0.0797(11) Uani 1 1 d D . . . .
O3 O 0.7810(7) 0.1620(6) 0.0758(4) 0.0778(12) Uani 1 1 d . . . . .
C15 C 0.6715(11) 0.2170(7) 0.1836(4) 0.076(3) Uani 1 1 d . . . . .
H15 H 0.658624 0.240045 0.139976 0.092 Uiso 1 1 calc R U . . .
C38 C 0.8102(10) 0.2832(9) 0.9618(5) 0.0753(13) Uani 1 1 d . . . . .
C50 C 0.1579(9) 0.3002(8) 0.0201(6) 0.0797(11) Uani 1 1 d D . . . .
H50 H 0.114848 0.310412 -0.020586 0.096 Uiso 1 1 calc R U . . .
O7 O 0.7705(6) 0.3234(6) 1.0120(3) 0.0753(13) Uani 1 1 d . . . . .
C26 C 0.9172(6) 0.5718(6) 0.5784(4) 0.0507(6) Uani 1 1 d D . . . .
H26A H 0.940290 0.518928 0.558442 0.061 Uiso 1 1 calc R U . . .
H26B H 0.954374 0.583162 0.625691 0.061 Uiso 1 1 calc R U . . .
C51 C 0.3376(9) 0.3193(7) 0.0861(6) 0.0797(11) Uani 1 1 d D . . . .
H51A H 0.293855 0.307113 0.126522 0.096 Uiso 1 1 calc R U . . .
H51B H 0.403465 0.370047 0.098755 0.096 Uiso 1 1 calc R U . . .
C53 C 0.3198(10) 0.4037(7) -0.0225(6) 0.0797(11) Uani 1 1 d D . . . .
H53A H 0.392212 0.386446 -0.031493 0.096 Uiso 1 1 calc R U . . .
H53B H 0.269178 0.393751 -0.065731 0.096 Uiso 1 1 calc R U . . .
C27 C 0.9594(6) 0.6505(6) 0.5382(4) 0.0507(6) Uani 1 1 d D . . . .
H27A H 0.927155 0.701196 0.553919 0.061 Uiso 1 1 calc R U . . .
H27B H 0.931057 0.635869 0.489569 0.061 Uiso 1 1 calc R U . . .
C28 C 1.0888(6) 0.6799(6) 0.5439(4) 0.0507(6) Uani 1 1 d D . . . .
H28A H 1.113188 0.704673 0.500886 0.076 Uiso 1 1 calc R U . . .
H28B H 1.122612 0.628117 0.553523 0.076 Uiso 1 1 calc R U . . .
H28C H 1.114176 0.725821 0.581136 0.076 Uiso 1 1 calc R U . . .
C54 C 0.3447(19) 0.4991(10) -0.0018(12) 0.0797(11) Uani 0.5 1 d D . P . .
H54A H 0.383605 0.534028 -0.037286 0.120 Uiso 0.5 1 calc R U P . .
H54B H 0.394121 0.509570 0.041227 0.120 Uiso 0.5 1 calc R U P . .
H54C H 0.272945 0.517721 0.004472 0.120 Uiso 0.5 1 calc R U P . .
C52 C 0.3818(9) 0.2354(7) 0.0658(6) 0.0797(11) Uani 1 1 d D . . . .
H52A H 0.442655 0.252161 0.035369 0.120 Uiso 1 1 calc R U . . .
H52B H 0.318763 0.190380 0.042108 0.120 Uiso 1 1 calc R U . . .
H52C H 0.412139 0.210428 0.106904 0.120 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -1.8482 9.6596 '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
O2 Ce1 Ce1 34.84(10) 2 2 ?
O2 Ce1 Ce1 42.74(12) . 2 ?
O2 Ce1 O2 77.57(15) . 2 ?
O2 Ce1 O9 81.20(19) . 1_554 ?
O2 Ce1 O10 79.8(2) . . ?
O2 Ce1 O6 149.5(2) . 1_454 ?
O2 Ce1 O4 81.0(2) . 1_455 ?
O2 Ce1 O1 125.12(18) . 2 ?
O2 Ce1 O8 74.31(19) . 2_556 ?
O2 Ce1 C1 101.86(19) . 2 ?
O2 Ce1 C1 24.35(18) 2 2 ?
O2 Ce1 C14 104.6(3) . 1_455 ?
O2 Ce1 C14 137.8(3) 2 1_455 ?
O2 Ce1 O3 131.2(2) . 1_455 ?
O9 Ce1 Ce1 68.08(13) 1_554 2 ?
O9 Ce1 O2 65.89(16) 1_554 2 ?
O9 Ce1 O10 71.2(2) 1_554 . ?
O9 Ce1 O6 77.1(2) 1_554 1_454 ?
O9 Ce1 O4 145.7(2) 1_554 1_455 ?
O9 Ce1 C1 71.47(19) 1_554 2 ?
O9 Ce1 C14 156.1(3) 1_554 1_455 ?
O9 Ce1 O3 146.3(2) 1_554 1_455 ?
O10 Ce1 Ce1 112.2(2) . 2 ?
O10 Ce1 O2 133.8(2) . 2 ?
O10 Ce1 O6 73.0(3) . 1_454 ?
O10 Ce1 O4 76.9(3) . 1_455 ?
O10 Ce1 C1 141.9(2) . 2 ?
O10 Ce1 C14 86.8(3) . 1_455 ?
O10 Ce1 O3 102.1(3) . 1_455 ?
O6 Ce1 Ce1 139.71(17) 1_454 2 ?
O6 Ce1 O2 111.88(19) 1_454 2 ?
O6 Ce1 O4 105.6(2) 1_454 1_455 ?
O6 Ce1 C1 91.4(2) 1_454 2 ?
O6 Ce1 C14 87.8(3) 1_454 1_455 ?
O4 Ce1 Ce1 114.52(18) 1_455 2 ?
O4 Ce1 O2 136.9(2) 1_455 2 ?
O4 Ce1 C1 141.2(2) 1_455 2 ?
O4 Ce1 C14 24.3(3) 1_455 1_455 ?
O1 Ce1 Ce1 82.53(15) 2 2 ?
O1 Ce1 O2 47.84(18) 2 2 ?
O1 Ce1 O9 81.2(2) 2 1_554 ?
O1 Ce1 O10 139.6(2) 2 . ?
O1 Ce1 O6 72.4(2) 2 1_454 ?
O1 Ce1 O4 132.8(3) 2 1_455 ?
O1 Ce1 C1 23.5(2) 2 2 ?
O1 Ce1 C14 112.0(3) 2 1_455 ?
O1 Ce1 O3 84.6(3) 2 1_455 ?
O8 Ce1 Ce1 64.16(15) 2_556 2 ?
O8 Ce1 O2 66.44(17) 2_556 2 ?
O8 Ce1 O9 129.84(19) 2_556 1_554 ?
O8 Ce1 O10 142.0(2) 2_556 . ?
O8 Ce1 O6 136.2(2) 2_556 1_454 ?
O8 Ce1 O4 71.9(2) 2_556 1_455 ?
O8 Ce1 O1 78.4(2) 2_556 2 ?
O8 Ce1 C1 71.76(19) 2_556 2 ?
O8 Ce1 C14 73.6(3) 2_556 1_455 ?
O8 Ce1 O3 76.0(2) 2_556 1_455 ?
C1 Ce1 Ce1 59.15(15) 2 2 ?
C14 Ce1 Ce1 131.4(3) 1_455 2 ?
C14 Ce1 C1 128.1(3) 1_455 2 ?
O3 Ce1 Ce1 139.8(2) 1_455 2 ?
O3 Ce1 O2 123.0(2) 1_455 2 ?
O3 Ce1 O6 69.4(3) 1_455 1_454 ?
O3 Ce1 O4 53.3(2) 1_455 1_455 ?
O3 Ce1 C1 104.4(2) 1_455 2 ?
O3 Ce1 C14 29.1(3) 1_455 1_455 ?
C23 O5 C25 113.6(6) . . ?
Ce1 O2 Ce1 102.43(15) . 2 ?
C1 O2 Ce1 85.4(4) . 2 ?
C1 O2 Ce1 171.2(5) . . ?
C47 O9 Ce1 132.9(5) . 1_556 ?
C50 O10 Ce1 125.5(7) . . ?
C38 O6 Ce1 133.2(8) . 1_656 ?
C14 O4 Ce1 92.6(6) . 1_655 ?
C1 O1 Ce1 104.4(5) . 2 ?
C47 O8 Ce1 138.1(5) . 2_556 ?
C20 C19 C21 125.8(6) . . ?
C20 C19 C18 120.1(5) . . ?
C18 C19 C21 113.7(5) . . ?
C22 C24 C29 113.5(7) 2_666 2_666 ?
C23 C24 C22 120.9(8) . 2_666 ?
C23 C24 C29 125.6(7) . 2_666 ?
C8 C17 H17 120.3 . . ?
C8 C17 C18 119.5(6) . . ?
C18 C17 H17 120.3 . . ?
C24 C22 C21 113.2(7) 2_666 . ?
C23 C22 C24 121.5(8) . 2_666 ?
C23 C22 C21 125.3(7) . . ?
C8 C9 C20 120.2(6) . . ?
C8 C9 C10 124.2(6) . . ?
C20 C9 C10 115.2(6) . . ?
C17 C8 C9 119.9(5) . . ?
C17 C8 C5 117.9(6) . . ?
C9 C8 C5 122.2(6) . . ?
O5 C23 C24 120.8(8) . . ?
C22 C23 O5 121.5(8) . . ?
C22 C23 C24 117.7(7) . . ?
C19 C20 C9 119.9(6) . . ?
C19 C20 H20 120.1 . . ?
C9 C20 H20 120.1 . . ?
C24 C29 H29 113.5 2_666 . ?
C18 C29 C24 103.0(5) . 2_666 ?
C18 C29 H29 113.5 . . ?
C30 C29 C24 105.4(5) . 2_666 ?
C30 C29 H29 113.5 . . ?
C30 C29 C18 106.9(5) . . ?
C19 C21 C22 104.0(5) . . ?
C19 C21 H21 113.5 . . ?
C19 C21 C31 106.6(5) . . ?
C22 C21 H21 113.5 . . ?
C22 C21 C31 105.0(5) . . ?
C31 C21 H21 113.5 . . ?
C19 C18 C17 120.4(5) . . ?
C19 C18 C29 113.5(5) . . ?
C17 C18 C29 125.8(5) . . ?
C30 C31 C21 113.8(5) . . ?
C32 C31 C21 125.8(6) . . ?
C32 C31 C30 120.2(6) . . ?
C44 C43 C41 119.8(6) . . ?
C44 C43 C49 119.0(6) . . ?
C49 C43 C41 121.2(6) . . ?
C31 C30 C29 113.2(5) . . ?
C42 C30 C29 126.8(6) . . ?
C42 C30 C31 119.9(6) . . ?
C48 C46 C47 120.0(7) . . ?
C45 C46 C47 122.0(7) . . ?
C45 C46 C48 118.0(6) . . ?
C42 C41 C43 119.0(6) . . ?
C42 C41 C33 119.1(6) . . ?
C33 C41 C43 121.9(6) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.5(6) . . ?
C33 C32 H32 119.8 . . ?
C4 C5 C8 121.4(6) . . ?
C6 C5 C8 120.6(6) . . ?
C6 C5 C4 118.0(6) . . ?
C30 C42 C41 120.8(6) . . ?
C30 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C34 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C34 120.3(7) . . ?
C11 C10 C9 121.6(6) . . ?
C11 C10 C16 117.5(6) . . ?
C16 C10 C9 120.8(6) . . ?
C2 C7 H7 119.5 . . ?
C2 C7 C6 120.9(7) . . ?
C6 C7 H7 119.5 . . ?
C7 C2 C3 119.1(6) . . ?
C7 C2 C1 122.7(6) . . ?
C3 C2 C1 118.2(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 H3 119.9 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.6(6) . . ?
C3 C4 H4 119.7 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.1(7) . . ?
C7 C6 H6 119.5 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(7) . . ?
C45 C44 H44 119.9 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.3(8) . . ?
C40 C34 C33 120.6(6) . . ?
C40 C34 C35 118.2(7) . . ?
C35 C34 C33 121.0(6) . . ?
O9 C47 O8 126.6(7) . . ?
O9 C47 C46 117.2(7) . . ?
O8 C47 C46 116.2(7) . . ?
C46 C48 H48 120.0 . . ?
C49 C48 C46 120.1(7) . . ?
C49 C48 H48 120.0 . . ?
C46 C45 C44 121.3(6) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C40 C39 H39 120.0 . . ?
C37 C39 C40 120.0(7) . . ?
C37 C39 H39 120.0 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(7) . . ?
C12 C11 H11 119.4 . . ?
O2 C1 Ce1 70.3(4) . 2 ?
O2 C1 C2 118.5(7) . . ?
O1 C1 Ce1 52.1(4) . 2 ?
O1 C1 O2 122.3(6) . . ?
O1 C1 C2 119.2(7) . . ?
C2 C1 Ce1 170.4(5) . 2 ?
C41 C33 C34 122.7(6) . . ?
C32 C33 C41 119.5(6) . . ?
C32 C33 C34 117.5(6) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 C34 121.5(7) . . ?
C36 C35 H35 119.2 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(7) . . ?
C37 C36 H36 120.0 . . ?
C43 C49 C48 121.5(7) . . ?
C43 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C39 C37 C36 119.9(7) . . ?
C39 C37 C38 120.5(8) . . ?
C36 C37 C38 119.6(8) . . ?
C12 C13 C14 120.2(10) . . ?
C15 C13 C12 119.8(8) . . ?
C15 C13 C14 120.0(10) . . ?
C10 C16 H16 119.6 . . ?
C15 C16 C10 120.9(8) . . ?
C15 C16 H16 119.6 . . ?
O5 C25 H25A 110.1 . . ?
O5 C25 H25B 110.1 . . ?
O5 C25 C26 107.9(6) . . ?
H25A C25 H25B 108.4 . . ?
C26 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
O4 C14 Ce1 63.1(5) . 1_655 ?
O4 C14 C13 122.4(10) . . ?
O4 C14 O3 122.2(9) . . ?
C13 C14 Ce1 167.2(9) . 1_655 ?
O3 C14 Ce1 59.5(4) . 1_655 ?
O3 C14 C13 112.5(10) . . ?
C50 N1 C51 118.2(9) . . ?
C50 N1 C53 122.4(9) . . ?
C51 N1 C53 117.9(8) . . ?
C14 O3 Ce1 91.4(6) . 1_655 ?
C13 C15 C16 120.4(8) . . ?
C13 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
O6 C38 C37 121.4(10) . . ?
O6 C38 O7 125.3(9) . . ?
O7 C38 C37 113.2(9) . . ?
O10 C50 N1 125.9(10) . . ?
O10 C50 H50 117.0 . . ?
N1 C50 H50 117.0 . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C25 C26 C27 113.8(7) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
N1 C51 H51A 109.4 . . ?
N1 C51 H51B 109.4 . . ?
N1 C51 C52 111.1(9) . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 H51A 109.4 . . ?
C52 C51 H51B 109.4 . . ?
N1 C53 H53A 108.9 . . ?
N1 C53 H53B 108.9 . . ?
H53A C53 H53B 107.7 . . ?
C54 C53 N1 113.6(12) . . ?
C54 C53 H53A 108.9 . . ?
C54 C53 H53B 108.9 . . ?
C26 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C26 C27 C28 113.5(7) . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
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 . . ?
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 Ce1 4.1479(6) 2 ?
Ce1 O2 2.426(5) . ?
Ce1 O2 2.882(5) 2 ?
Ce1 O9 2.488(5) 1_554 ?
Ce1 O10 2.508(7) . ?
Ce1 O6 2.536(7) 1_454 ?
Ce1 O4 2.598(7) 1_455 ?
Ce1 O1 2.485(5) 2 ?
Ce1 O8 2.439(5) 2_556 ?
Ce1 C1 3.051(7) 2 ?
Ce1 C14 2.910(9) 1_455 ?
Ce1 O3 2.508(7) 1_455 ?
O5 C23 1.385(8) . ?
O5 C25 1.429(8) . ?
O2 C1 1.262(9) . ?
O9 C47 1.252(10) . ?
O10 C50 1.248(11) . ?
O6 C38 1.244(13) . ?
O4 C14 1.197(14) . ?
O1 C1 1.257(10) . ?
O8 C47 1.262(10) . ?
C19 C20 1.381(8) . ?
C19 C21 1.525(8) . ?
C19 C18 1.390(8) . ?
C24 C22 1.401(10) 2_666 ?
C24 C23 1.390(12) . ?
C24 C29 1.539(11) 2_666 ?
C17 H17 0.9500 . ?
C17 C8 1.390(9) . ?
C17 C18 1.404(8) . ?
C22 C23 1.384(12) . ?
C22 C21 1.524(11) . ?
C9 C8 1.397(9) . ?
C9 C20 1.401(8) . ?
C9 C10 1.496(9) . ?
C8 C5 1.493(8) . ?
C20 H20 0.9500 . ?
C29 H29 1.0000 . ?
C29 C18 1.540(8) . ?
C29 C30 1.508(9) . ?
C21 H21 1.0000 . ?
C21 C31 1.524(8) . ?
C31 C30 1.408(8) . ?
C31 C32 1.386(9) . ?
C43 C41 1.487(9) . ?
C43 C44 1.383(10) . ?
C43 C49 1.384(10) . ?
C30 C42 1.386(9) . ?
C46 C47 1.489(9) . ?
C46 C48 1.406(11) . ?
C46 C45 1.394(10) . ?
C41 C42 1.407(9) . ?
C41 C33 1.420(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.405(9) . ?
C5 C4 1.401(9) . ?
C5 C6 1.393(9) . ?
C42 H42 0.9500 . ?
C40 H40 0.9500 . ?
C40 C34 1.404(10) . ?
C40 C39 1.399(11) . ?
C10 C11 1.394(10) . ?
C10 C16 1.408(10) . ?
C7 H7 0.9500 . ?
C7 C2 1.371(10) . ?
C7 C6 1.381(10) . ?
C2 C3 1.399(10) . ?
C2 C1 1.517(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(9) . ?
C4 H4 0.9500 . ?
C6 H6 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.401(9) . ?
C12 H12 0.9500 . ?
C12 C11 1.383(10) . ?
C12 C13 1.380(14) . ?
C34 C33 1.492(9) . ?
C34 C35 1.405(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.392(10) . ?
C45 H45 0.9500 . ?
C39 H39 0.9500 . ?
C39 C37 1.388(12) . ?
C11 H11 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.368(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.399(11) . ?
C49 H49 0.9500 . ?
C37 C38 1.471(12) . ?
C13 C14 1.492(13) . ?
C13 C15 1.373(15) . ?
C16 H16 0.9500 . ?
C16 C15 1.383(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.481(9) . ?
C14 O3 1.415(14) . ?
N1 C50 1.299(11) . ?
N1 C51 1.471(11) . ?
N1 C53 1.498(12) . ?
C15 H15 0.9500 . ?
C38 O7 1.323(13) . ?
C50 H50 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.481(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.545(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.462(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.516(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
Ce1 O2 C1 O1 3.5(8) 2 . . . ?
Ce1 O2 C1 C2 -175.8(6) 2 . . . ?
Ce1 O9 C47 O8 2.7(12) 1_556 . . . ?
Ce1 O9 C47 C46 -176.7(5) 1_556 . . . ?
Ce1 O10 C50 N1 -151.7(10) . . . . ?
Ce1 O6 C38 C37 -107.1(11) 1_656 . . . ?
Ce1 O6 C38 O7 71.2(17) 1_656 . . . ?
Ce1 O4 C14 C13 166.6(12) 1_655 . . . ?
Ce1 O4 C14 O3 7.1(13) 1_655 . . . ?
Ce1 O1 C1 O2 -4.2(9) 2 . . . ?
Ce1 O1 C1 C2 175.1(5) 2 . . . ?
Ce1 O8 C47 O9 37.6(12) 2_556 . . . ?
Ce1 O8 C47 C46 -142.9(6) 2_556 . . . ?
O5 C25 C26 C27 60.7(9) . . . . ?
O4 C14 O3 Ce1 -7.4(13) . . . 1_655 ?
C19 C21 C31 C30 -54.0(7) . . . . ?
C19 C21 C31 C32 131.8(6) . . . . ?
C24 C22 C23 O5 -177.4(7) 2_666 . . . ?
C24 C22 C23 C24 1.8(13) 2_666 . . . ?
C24 C22 C21 C19 56.3(8) 2_666 . . . ?
C24 C22 C21 C31 -55.5(8) 2_666 . . . ?
C24 C29 C18 C19 56.6(7) 2_666 . . . ?
C24 C29 C18 C17 -117.4(7) 2_666 . . . ?
C24 C29 C30 C31 -55.0(7) 2_666 . . . ?
C24 C29 C30 C42 121.6(7) 2_666 . . . ?
C17 C8 C5 C4 -135.6(7) . . . . ?
C17 C8 C5 C6 45.3(9) . . . . ?
C22 C24 C23 O5 177.5(7) 2_666 . . . ?
C22 C24 C23 C22 -1.8(13) 2_666 . . . ?
C22 C21 C31 C30 56.0(7) . . . . ?
C22 C21 C31 C32 -118.2(7) . . . . ?
C9 C8 C5 C4 46.9(10) . . . . ?
C9 C8 C5 C6 -132.2(7) . . . . ?
C9 C10 C11 C12 -175.9(7) . . . . ?
C9 C10 C16 C15 175.0(9) . . . . ?
C8 C17 C18 C19 -2.1(9) . . . . ?
C8 C17 C18 C29 171.5(6) . . . . ?
C8 C9 C20 C19 -3.8(9) . . . . ?
C8 C9 C10 C11 -135.2(7) . . . . ?
C8 C9 C10 C16 50.0(10) . . . . ?
C8 C5 C4 C3 -178.6(7) . . . . ?
C8 C5 C6 C7 178.8(7) . . . . ?
C23 O5 C25 C26 -175.9(7) . . . . ?
C23 C22 C21 C19 -121.3(8) . . . . ?
C23 C22 C21 C31 126.9(8) . . . . ?
C20 C19 C21 C22 116.3(7) . . . . ?
C20 C19 C21 C31 -133.0(6) . . . . ?
C20 C19 C18 C17 0.5(9) . . . . ?
C20 C19 C18 C29 -173.8(5) . . . . ?
C20 C9 C8 C17 2.2(9) . . . . ?
C20 C9 C8 C5 179.7(6) . . . . ?
C20 C9 C10 C11 53.2(9) . . . . ?
C20 C9 C10 C16 -121.7(8) . . . . ?
C29 C24 C23 O5 -2.4(12) 2_666 . . . ?
C29 C24 C23 C22 178.3(7) 2_666 . . . ?
C29 C30 C42 C41 -174.3(6) . . . . ?
C21 C19 C20 C9 -170.1(6) . . . . ?
C21 C19 C18 C17 173.9(5) . . . . ?
C21 C19 C18 C29 -0.4(7) . . . . ?
C21 C22 C23 O5 0.0(12) . . . . ?
C21 C22 C23 C24 179.3(7) . . . . ?
C21 C31 C30 C29 -0.2(7) . . . . ?
C21 C31 C30 C42 -177.1(5) . . . . ?
C21 C31 C32 C33 173.9(6) . . . . ?
C18 C19 C20 C9 2.4(9) . . . . ?
C18 C19 C21 C22 -56.6(7) . . . . ?
C18 C19 C21 C31 54.0(7) . . . . ?
C18 C17 C8 C9 0.7(9) . . . . ?
C18 C17 C8 C5 -176.9(6) . . . . ?
C18 C29 C30 C31 54.1(7) . . . . ?
C18 C29 C30 C42 -129.3(6) . . . . ?
C31 C30 C42 C41 2.1(9) . . . . ?
C31 C32 C33 C41 2.8(10) . . . . ?
C31 C32 C33 C34 -170.8(6) . . . . ?
C43 C41 C42 C30 -178.0(6) . . . . ?
C43 C41 C33 C32 175.5(6) . . . . ?
C43 C41 C33 C34 -11.2(10) . . . . ?
C43 C44 C45 C46 -1.0(12) . . . . ?
C30 C29 C18 C19 -54.2(7) . . . . ?
C30 C29 C18 C17 131.8(6) . . . . ?
C30 C31 C32 C33 0.0(9) . . . . ?
C46 C48 C49 C43 0.0(12) . . . . ?
C41 C43 C44 C45 -179.1(7) . . . . ?
C41 C43 C49 C48 179.5(7) . . . . ?
C32 C31 C30 C29 174.3(6) . . . . ?
C32 C31 C30 C42 -2.5(9) . . . . ?
C42 C41 C33 C32 -3.3(9) . . . . ?
C42 C41 C33 C34 170.0(6) . . . . ?
C40 C34 C33 C41 -45.9(10) . . . . ?
C40 C34 C33 C32 127.5(7) . . . . ?
C40 C34 C35 C36 -0.9(11) . . . . ?
C40 C39 C37 C36 0.8(12) . . . . ?
C40 C39 C37 C38 -179.8(9) . . . . ?
C10 C9 C8 C17 -169.1(6) . . . . ?
C10 C9 C8 C5 8.4(10) . . . . ?
C10 C9 C20 C19 168.2(6) . . . . ?
C10 C16 C15 C13 0.3(18) . . . . ?
C7 C2 C3 C4 -1.5(11) . . . . ?
C7 C2 C1 O2 -3.5(11) . . . . ?
C7 C2 C1 O1 177.1(8) . . . . ?
C2 C7 C6 C5 -0.8(12) . . . . ?
C2 C3 C4 C5 0.4(12) . . . . ?
C3 C2 C1 O2 177.0(7) . . . . ?
C3 C2 C1 O1 -2.3(11) . . . . ?
C4 C5 C6 C7 -0.3(11) . . . . ?
C6 C5 C4 C3 0.5(11) . . . . ?
C6 C7 C2 C3 1.7(12) . . . . ?
C6 C7 C2 C1 -177.8(7) . . . . ?
C44 C43 C41 C42 -58.3(9) . . . . ?
C44 C43 C41 C33 123.0(8) . . . . ?
C44 C43 C49 C48 0.1(12) . . . . ?
C12 C13 C14 Ce1 101(4) . . . 1_655 ?
C12 C13 C14 O4 -11(2) . . . . ?
C12 C13 C14 O3 150.5(11) . . . . ?
C12 C13 C15 C16 0.3(19) . . . . ?
C34 C40 C39 C37 -1.6(12) . . . . ?
C34 C35 C36 C37 0.1(12) . . . . ?
C47 C46 C48 C49 -179.9(7) . . . . ?
C47 C46 C45 C44 -179.7(7) . . . . ?
C48 C46 C47 O9 179.0(7) . . . . ?
C48 C46 C47 O8 -0.6(10) . . . . ?
C48 C46 C45 C44 1.0(11) . . . . ?
C45 C46 C47 O9 -0.3(11) . . . . ?
C45 C46 C47 O8 -179.8(7) . . . . ?
C45 C46 C48 C49 -0.6(11) . . . . ?
C39 C40 C34 C33 -174.6(7) . . . . ?
C39 C40 C34 C35 1.7(11) . . . . ?
C39 C37 C38 O6 -179.0(10) . . . . ?
C39 C37 C38 O7 2.6(15) . . . . ?
C11 C10 C16 C15 0.0(13) . . . . ?
C11 C12 C13 C14 -179.7(10) . . . . ?
C11 C12 C13 C15 -1.1(17) . . . . ?
C1 C2 C3 C4 178.0(7) . . . . ?
C33 C41 C42 C30 0.8(9) . . . . ?
C33 C34 C35 C36 175.4(7) . . . . ?
C35 C34 C33 C41 137.9(7) . . . . ?
C35 C34 C33 C32 -48.7(9) . . . . ?
C35 C36 C37 C39 0.0(12) . . . . ?
C35 C36 C37 C38 -179.5(9) . . . . ?
C36 C37 C38 O6 0.4(16) . . . . ?
C36 C37 C38 O7 -178.0(9) . . . . ?
C49 C43 C41 C42 122.3(8) . . . . ?
C49 C43 C41 C33 -56.5(10) . . . . ?
C49 C43 C44 C45 0.4(11) . . . . ?
C13 C12 C11 C10 1.5(13) . . . . ?
C13 C14 O3 Ce1 -168.7(10) . . . 1_655 ?
C16 C10 C11 C12 -0.8(11) . . . . ?
C25 O5 C23 C24 91.9(9) . . . . ?
C25 O5 C23 C22 -88.9(9) . . . . ?
C25 C26 C27 C28 172.0(7) . . . . ?
C14 C13 C15 C16 178.8(11) . . . . ?
C15 C13 C14 Ce1 -77(4) . . . 1_655 ?
C15 C13 C14 O4 170.7(13) . . . . ?
C15 C13 C14 O3 -28.0(17) . . . . ?
C50 N1 C51 C52 80.2(14) . . . . ?
C50 N1 C53 C54 110.8(16) . . . . ?
C51 N1 C50 O10 10(2) . . . . ?
C51 N1 C53 C54 -83.1(16) . . . . ?
C53 N1 C50 O10 175.7(12) . . . . ?
C53 N1 C51 C52 -86.5(12) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.722 -0.919 -0.446 1533.4 281.2 ?
2 0.500 0.000 0.000 133.8 29.7 ?
