#------------------------------------------------------------------------------
#$Date: 2023-05-25 01:54:21 +0300 (Thu, 25 May 2023) $
#$Revision: 283993 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/31/7713153.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_7713153
loop_
_publ_author_name
'Borah, Aditya'
'Dey, Sourav'
'Gupta, Sandeep Kumar'
'Rajaraman, Gopalan'
'Murugavel, Ramaswamy'
_publ_section_title
;
 Field-Induced SIM Behaviour in Early Lanthanide(III) Organophosphates
 Incorporating 18-crown-6
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01206A
_journal_year                    2023
_chemical_formula_moiety         'C96 H155 Ce2 O36 P6, I3, 2(C O)'
_chemical_formula_sum            'C98 H155 Ce2 I3 O38 P6'
_chemical_formula_weight         2787.97
_chemical_name_systematic        Ce_Crown
_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_block_doi                 10.5517/ccdc.csd.cc2fsj2v
_audit_creation_date             2023-04-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-04-20 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                108.616(2)
_cell_angle_beta                 98.084(2)
_cell_angle_gamma                106.682(2)
_cell_formula_units_Z            1
_cell_length_a                   14.6386(3)
_cell_length_b                   15.8305(5)
_cell_length_c                   16.1766(4)
_cell_measurement_reflns_used    15862
_cell_measurement_temperature    150
_cell_measurement_theta_max      21.2240
_cell_measurement_theta_min      2.2870
_cell_volume                     3289.79(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  40.00   1.00   10.00    --    5.00 -54.00 109.00  124
  2  ω    -50.00  75.00   1.00   10.00    --  -14.30  54.00-106.00  125
  3  ω   -104.00  24.00   1.00   10.00    --  -14.30 -72.00 -30.00  128
  4  ω   -104.00  21.00   1.00   10.00    --  -14.30 -57.00-180.00  125
  5  ω   -104.00  24.00   1.00   10.00    --  -14.30 -72.00  30.00  128
  6  ω    -48.00  75.00   1.00   10.00    --  -14.30  38.00 -60.00  123
  7  ω   -104.00  21.00   1.00   10.00    --  -14.30 -54.00 109.00  125
  8  ω    -50.00  75.00   1.00   10.00    --  -14.30  57.00-180.00  125
  9  ω    -53.00  75.00   1.00   10.00    --  -14.30  72.00 -30.00  128
 10  ω    -53.00  75.00   1.00   10.00    --  -14.30  72.00  90.00  128
 11  ω    -53.00 -19.00   1.00   10.00    --  -14.30  72.00-150.00   34
 12  ω    -53.00  75.00   1.00   10.00    --  -14.30  72.00  60.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0289404000
_diffrn_orient_matrix_UB_12      -0.0044556000
_diffrn_orient_matrix_UB_13      0.0311058000
_diffrn_orient_matrix_UB_21      0.0115868000
_diffrn_orient_matrix_UB_22      -0.0402234000
_diffrn_orient_matrix_UB_23      0.0011267000
_diffrn_orient_matrix_UB_31      0.0420248000
_diffrn_orient_matrix_UB_32      0.0302892000
_diffrn_orient_matrix_UB_33      0.0363571000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            100090
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.273
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.529
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_preparation       'in the manuscript'
_exptl_crystal_recrystallization_method 'in the manuscript'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.824
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         11568
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0866
_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)+(0.1322P)²+13.6350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2264
_refine_ls_wR_factor_ref         0.2412
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9690
_reflns_number_total             11568
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01206a2.cif
_cod_data_source_block           adi-501-ce-c-dipp
_cod_original_cell_volume        3289.78(16)
_cod_database_code               7713153
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Ce I C O P '
_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   0.862
_shelx_estimated_absorpt_t_min   0.803
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 C49, O20, C50
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C49 \\sim O20 \\sim C50: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Others
 Fixed Sof: H11(0.5) I1A(0.75) I1B(0.25) O19(0.5) C49(0.5) O20(0.5) C50(0.5)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10A), C19(H19), C22(H22), C31(H31), C34(H34)
5.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C16(H16), C17(H17A), C27(H27), C28(H28), C29(H29)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C)
5.e Idealised tetrahedral OH refined as rotating group:
 O10(H10), O11(H11), O14(H14), O17(H17)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 85 electrons were 
found in a volume of 282Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.2[H2O], 2[CH3OH] per Asymmetric Unit 
which account for 76 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.058
_oxdiff_exptl_absorpt_empirical_full_min 0.565
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 0.33518(3) 0.73392(3) 0.69474(3) 0.03937(18) Uani 1 1 d . . . . .
P1 P 0.16375(13) 0.56183(14) 0.46960(13) 0.0388(5) Uani 1 1 d . . . . .
P2 P 0.47126(13) 0.62217(13) 0.54000(14) 0.0387(5) Uani 1 1 d . . . . .
P3 P 0.36085(14) 0.89238(15) 0.93046(13) 0.0447(5) Uani 1 1 d . . . . .
O1 O 0.2160(3) 0.6500(4) 0.5493(3) 0.0391(11) Uani 1 1 d . . . . .
O2 O 0.4340(3) 0.6948(3) 0.5923(4) 0.0420(12) Uani 1 1 d . . . . .
O3 O 0.3472(4) 0.8095(4) 0.8474(4) 0.0539(15) Uani 1 1 d . . . . .
O4 O 0.1645(4) 0.6410(4) 0.7145(4) 0.0562(15) Uani 1 1 d . . . . .
O5 O 0.1890(4) 0.8051(4) 0.6899(4) 0.0538(15) Uani 1 1 d . . . . .
O6 O 0.3654(4) 0.8981(4) 0.6721(4) 0.0538(14) Uani 1 1 d . . . . .
O7 O 0.5139(4) 0.8698(4) 0.7620(4) 0.0507(14) Uani 1 1 d . . . . .
O8 O 0.4829(4) 0.7004(5) 0.7791(4) 0.0606(16) Uani 1 1 d . . . . .
O9 O 0.3071(5) 0.5702(5) 0.7106(5) 0.0674(17) Uani 1 1 d . . . . .
O10 O 0.2070(4) 0.4834(4) 0.4701(4) 0.0488(13) Uani 1 1 d . . . . .
H10 H 0.268525 0.505515 0.478733 0.073 Uiso 1 1 calc R U . . .
O11 O 0.0522(4) 0.5183(4) 0.4510(4) 0.0469(13) Uani 1 1 d . . . . .
H11 H 0.037632 0.508330 0.496244 0.070 Uiso 0.5 1 calc R U P . .
O12 O 0.1881(3) 0.5874(4) 0.3858(3) 0.0416(12) Uani 1 1 d . . . . .
O13 O 0.3951(4) 0.5273(4) 0.4804(4) 0.0448(13) Uani 1 1 d . . . . .
O14 O 0.5501(4) 0.6114(4) 0.6077(4) 0.0432(12) Uani 1 1 d . . . . .
H14 H 0.561087 0.561336 0.582291 0.065 Uiso 1 1 calc R U . . .
O15 O 0.5283(4) 0.6590(4) 0.4739(4) 0.0451(13) Uani 1 1 d . . . . .
O16 O 0.4273(4) 0.9007(4) 1.0137(4) 0.0553(15) Uani 1 1 d . . . . .
O17 O 0.3926(4) 0.9863(4) 0.9139(4) 0.0541(14) Uani 1 1 d . . . . .
H17 H 0.452864 1.016792 0.939183 0.081 Uiso 1 1 calc R U . . .
O18 O 0.2504(4) 0.8752(4) 0.9392(4) 0.0546(15) Uani 1 1 d . . . . .
C1 C 0.1272(5) 0.5669(6) 0.3014(5) 0.0421(18) Uani 1 1 d . . . . .
C2 C 0.1200(6) 0.4865(6) 0.2298(6) 0.052(2) Uani 1 1 d . . . . .
C3 C 0.0656(7) 0.4724(7) 0.1452(6) 0.062(2) Uani 1 1 d . . . . .
H3 H 0.060337 0.419048 0.094073 0.074 Uiso 1 1 calc R U . . .
C4 C 0.0193(7) 0.5341(8) 0.1340(7) 0.067(3) Uani 1 1 d . . . . .
H4 H -0.017992 0.522433 0.075889 0.081 Uiso 1 1 calc R U . . .
C5 C 0.0274(6) 0.6124(7) 0.2070(6) 0.053(2) Uani 1 1 d . . . . .
H5 H -0.004404 0.654756 0.199025 0.064 Uiso 1 1 calc R U . . .
C6 C 0.0821(5) 0.6305(6) 0.2932(5) 0.0439(18) Uani 1 1 d . . . . .
C7 C 0.1704(7) 0.4181(6) 0.2402(6) 0.059(2) Uani 1 1 d . . . . .
H7 H 0.162088 0.409850 0.297795 0.071 Uiso 1 1 calc R U . . .
C8 C 0.2800(7) 0.4582(8) 0.2503(7) 0.070(3) Uani 1 1 d . . . . .
H8A H 0.291653 0.472166 0.197067 0.105 Uiso 1 1 calc R U . . .
H8B H 0.309696 0.411500 0.256021 0.105 Uiso 1 1 calc R U . . .
H8C H 0.309900 0.516949 0.304347 0.105 Uiso 1 1 calc R U . . .
C9 C 0.1265(8) 0.3183(7) 0.1653(7) 0.078(3) Uani 1 1 d . . . . .
H9A H 0.054637 0.294305 0.155460 0.117 Uiso 1 1 calc R U . . .
H9B H 0.153957 0.275255 0.183223 0.117 Uiso 1 1 calc R U . . .
H9C H 0.142779 0.321537 0.109425 0.117 Uiso 1 1 calc R U . . .
C10 C 0.0905(6) 0.7182(6) 0.3716(6) 0.049(2) Uani 1 1 d . . . . .
H10A H 0.147342 0.730095 0.421279 0.059 Uiso 1 1 calc R U . . .
C11 C 0.1113(6) 0.8088(7) 0.3500(7) 0.060(2) Uani 1 1 d . . . . .
H11A H 0.051712 0.804735 0.310295 0.090 Uiso 1 1 calc R U . . .
H11B H 0.164955 0.814560 0.319761 0.090 Uiso 1 1 calc R U . . .
H11C H 0.130352 0.864727 0.406134 0.090 Uiso 1 1 calc R U . . .
C12 C -0.0023(6) 0.7026(6) 0.4079(6) 0.051(2) Uani 1 1 d . . . . .
H12A H -0.059838 0.689648 0.360428 0.076 Uiso 1 1 calc R U . . .
H12B H 0.006413 0.759942 0.459752 0.076 Uiso 1 1 calc R U . . .
H12C H -0.012444 0.648295 0.426758 0.076 Uiso 1 1 calc R U . . .
C13 C 0.5814(5) 0.7568(6) 0.4974(5) 0.0423(18) Uani 1 1 d . . . . .
C14 C 0.6814(6) 0.7925(6) 0.5371(6) 0.052(2) Uani 1 1 d . . . . .
C15 C 0.7299(6) 0.8896(7) 0.5583(7) 0.059(2) Uani 1 1 d . . . . .
C16 C 0.6818(6) 0.9455(7) 0.5365(7) 0.063(2) Uani 1 1 d . . . . .
H16 H 0.715981 1.011693 0.552692 0.075 Uiso 1 1 calc R U . . .
C17 C 0.5817(6) 0.9036(6) 0.4901(7) 0.057(2) Uani 1 1 d . . . . .
H17A H 0.549131 0.941835 0.473245 0.068 Uiso 1 1 calc R U . . .
C18 C 0.5290(6) 0.8083(6) 0.4681(6) 0.0465(19) Uani 1 1 d . . . . .
C19 C 0.7381(6) 0.7315(7) 0.5520(7) 0.057(2) Uani 1 1 d . . . . .
H19 H 0.688677 0.668177 0.541884 0.069 Uiso 1 1 calc R U . . .
C20 C 0.8025(13) 0.7683(13) 0.6451(11) 0.151(8) Uani 1 1 d . . . . .
H20A H 0.849266 0.832443 0.659282 0.226 Uiso 1 1 calc R U . . .
H20B H 0.838883 0.725917 0.648985 0.226 Uiso 1 1 calc R U . . .
H20C H 0.761681 0.770780 0.688323 0.226 Uiso 1 1 calc R U . . .
C21 C 0.7963(10) 0.7142(9) 0.4835(10) 0.100(5) Uani 1 1 d . . . . .
H21A H 0.752534 0.689445 0.422845 0.150 Uiso 1 1 calc R U . . .
H21B H 0.826206 0.667715 0.489330 0.150 Uiso 1 1 calc R U . . .
H21C H 0.848298 0.774214 0.493419 0.150 Uiso 1 1 calc R U . . .
C22 C 0.4248(6) 0.7608(7) 0.4118(7) 0.060(2) Uani 1 1 d . . . . .
H22 H 0.391269 0.709219 0.431985 0.072 Uiso 1 1 calc R U . . .
C23 C 0.3671(7) 0.8269(9) 0.4217(9) 0.082(3) Uani 1 1 d . . . . .
H23A H 0.369345 0.856810 0.485449 0.124 Uiso 1 1 calc R U . . .
H23B H 0.298465 0.790486 0.386900 0.124 Uiso 1 1 calc R U . . .
H23C H 0.396113 0.876224 0.399039 0.124 Uiso 1 1 calc R U . . .
C24 C 0.4252(9) 0.7136(9) 0.3140(8) 0.086(3) Uani 1 1 d . . . . .
H24A H 0.456117 0.762552 0.291626 0.129 Uiso 1 1 calc R U . . .
H24B H 0.357171 0.677163 0.277351 0.129 Uiso 1 1 calc R U . . .
H24C H 0.462412 0.670519 0.309822 0.129 Uiso 1 1 calc R U . . .
C25 C 0.2200(6) 0.9188(8) 1.0140(6) 0.064(3) Uani 1 1 d . . . . .
C26 C 0.2139(6) 0.8798(8) 1.0786(7) 0.072(3) Uani 1 1 d . . . . .
C27 C 0.1755(8) 0.9237(13) 1.1507(7) 0.106(6) Uani 1 1 d . . . . .
H27 H 0.171847 0.901773 1.198790 0.127 Uiso 1 1 calc R U . . .
C28 C 0.1445(9) 0.9960(14) 1.1507(10) 0.105(6) Uani 1 1 d . . . . .
H28 H 0.116645 1.021824 1.197915 0.126 Uiso 1 1 calc R U . . .
C29 C 0.1512(8) 1.0331(10) 1.0874(9) 0.090(4) Uani 1 1 d . . . . .
H29 H 0.130660 1.085834 1.092045 0.108 Uiso 1 1 calc R U . . .
C30 C 0.1884(6) 0.9950(8) 1.0136(7) 0.071(3) Uani 1 1 d . . . . .
C31 C 0.2356(8) 0.7911(9) 1.0701(7) 0.082(4) Uani 1 1 d . . . . .
H31 H 0.276710 0.783425 1.025756 0.098 Uiso 1 1 calc R U . . .
C32 C 0.1398(12) 0.7049(12) 1.0293(14) 0.151(7) Uani 1 1 d . . . . .
H32A H 0.100006 0.706309 1.073280 0.227 Uiso 1 1 calc R U . . .
H32B H 0.155176 0.646325 1.013567 0.227 Uiso 1 1 calc R U . . .
H32C H 0.102833 0.706726 0.974871 0.227 Uiso 1 1 calc R U . . .
C33 C 0.2934(15) 0.7906(15) 1.1568(10) 0.148(7) Uani 1 1 d . . . . .
H33A H 0.357784 0.842257 1.178960 0.221 Uiso 1 1 calc R U . . .
H33B H 0.303060 0.729356 1.143967 0.221 Uiso 1 1 calc R U . . .
H33C H 0.256354 0.799778 1.202881 0.221 Uiso 1 1 calc R U . . .
C34 C 0.1846(8) 1.0283(9) 0.9361(9) 0.089(4) Uani 1 1 d . . . . .
H34 H 0.246778 1.031947 0.916221 0.106 Uiso 1 1 calc R U . . .
C35 C 0.0988(10) 0.9571(11) 0.8586(8) 0.106(5) Uani 1 1 d . . . . .
H35A H 0.104721 0.894072 0.842178 0.160 Uiso 1 1 calc R U . . .
H35B H 0.098706 0.976320 0.806701 0.160 Uiso 1 1 calc R U . . .
H35C H 0.037086 0.954477 0.876417 0.160 Uiso 1 1 calc R U . . .
C36 C 0.1734(12) 1.1244(11) 0.9590(11) 0.122(5) Uani 1 1 d . . . . .
H36A H 0.107834 1.119275 0.968881 0.183 Uiso 1 1 calc R U . . .
H36B H 0.181218 1.145918 0.909062 0.183 Uiso 1 1 calc R U . . .
H36C H 0.223957 1.170478 1.013929 0.183 Uiso 1 1 calc R U . . .
C37 C 0.0954(6) 0.6884(7) 0.7342(7) 0.070(3) Uani 1 1 d . . . . .
H37A H 0.117061 0.733622 0.797850 0.084 Uiso 1 1 calc R U . . .
H37B H 0.029263 0.641434 0.723988 0.084 Uiso 1 1 calc R U . . .
C38 C 0.0926(6) 0.7387(8) 0.6738(7) 0.069(3) Uani 1 1 d . . . . .
H38A H 0.070210 0.692802 0.610378 0.083 Uiso 1 1 calc R U . . .
H38B H 0.045573 0.772707 0.684225 0.083 Uiso 1 1 calc R U . . .
C39 C 0.1926(7) 0.8612(7) 0.6343(7) 0.065(3) Uani 1 1 d . . . . .
H39A H 0.138237 0.886782 0.635936 0.078 Uiso 1 1 calc R U . . .
H39B H 0.185689 0.821424 0.570894 0.078 Uiso 1 1 calc R U . . .
C40 C 0.2889(8) 0.9401(7) 0.6710(7) 0.069(3) Uani 1 1 d . . . . .
H40A H 0.296554 0.978262 0.632720 0.083 Uiso 1 1 calc R U . . .
H40B H 0.293847 0.982411 0.732859 0.083 Uiso 1 1 calc R U . . .
C41 C 0.4611(7) 0.9713(7) 0.7078(7) 0.068(3) Uani 1 1 d . . . . .
H41A H 0.466641 1.014197 0.769614 0.081 Uiso 1 1 calc R U . . .
H41B H 0.470792 1.009598 0.669760 0.081 Uiso 1 1 calc R U . . .
C42 C 0.5376(7) 0.9274(7) 0.7097(7) 0.065(3) Uani 1 1 d . . . . .
H42A H 0.535964 0.887748 0.647863 0.078 Uiso 1 1 calc R U . . .
H42B H 0.604052 0.977040 0.738263 0.078 Uiso 1 1 calc R U . . .
C43 C 0.5963(6) 0.8437(7) 0.7892(7) 0.069(3) Uani 1 1 d . . . . .
H43A H 0.653331 0.901387 0.828805 0.083 Uiso 1 1 calc R U . . .
H43B H 0.615920 0.810221 0.735604 0.083 Uiso 1 1 calc R U . . .
C44 C 0.5654(7) 0.7802(8) 0.8385(7) 0.069(3) Uani 1 1 d . . . . .
H44A H 0.619843 0.759566 0.857365 0.082 Uiso 1 1 calc R U . . .
H44B H 0.547429 0.814120 0.893095 0.082 Uiso 1 1 calc R U . . .
C45 C 0.4660(8) 0.6164(9) 0.8011(9) 0.083(3) Uani 1 1 d . . . . .
H45A H 0.444236 0.626400 0.857583 0.099 Uiso 1 1 calc R U . . .
H45B H 0.527128 0.601608 0.809043 0.099 Uiso 1 1 calc R U . . .
C46 C 0.3877(8) 0.5376(8) 0.7240(9) 0.080(3) Uani 1 1 d . . . . .
H46A H 0.412262 0.522551 0.669104 0.096 Uiso 1 1 calc R U . . .
H46B H 0.366489 0.479542 0.737987 0.096 Uiso 1 1 calc R U . . .
C47 C 0.2127(7) 0.5114(8) 0.7082(9) 0.079(3) Uani 1 1 d . . . . .
H47A H 0.219330 0.468542 0.740040 0.094 Uiso 1 1 calc R U . . .
H47B H 0.174832 0.471632 0.644936 0.094 Uiso 1 1 calc R U . . .
C48 C 0.1605(8) 0.5731(9) 0.7528(8) 0.084(3) Uani 1 1 d . . . . .
H48A H 0.090971 0.534319 0.744252 0.100 Uiso 1 1 calc R U . . .
H48B H 0.192282 0.604945 0.818315 0.100 Uiso 1 1 calc R U . . .
I1A I 0.1386(2) 1.11144(17) 0.67523(16) 0.1800(10) Uani 0.75 1 d . . P A 1
I1B I 0.0381(3) 1.0352(3) 0.6896(3) 0.0978(11) Uani 0.25 1 d . . P A -1
I2 I 0.000000 1.000000 0.500000 0.1174(6) Uani 1 2 d S . P . .
O19 O 0.4638(10) 0.7416(9) 1.0275(9) 0.065(3) Uani 0.5 1 d . . P . .
C49 C 0.545(2) 0.7716(19) 1.0971(18) 0.097(8) Uani 0.5 1 d . . P . .
O20 O 0.322(2) 0.541(2) 0.9595(19) 0.178(11) Uani 0.5 1 d . U P . .
C50 C 0.230(2) 0.421(3) 0.9455(19) 0.115(8) Uani 0.5 1 d . U P . .
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'
I I -0.4742 1.8119 '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'
P P 0.1023 0.0942 '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
O1 Ce1 O4 70.24(18) . . ?
O1 Ce1 O5 69.76(16) . . ?
O1 Ce1 O6 90.35(18) . . ?
O1 Ce1 O7 136.61(18) . . ?
O1 Ce1 O8 134.04(18) . . ?
O1 Ce1 O9 88.3(2) . . ?
O2 Ce1 O1 76.63(16) . . ?
O2 Ce1 O4 134.56(17) . . ?
O2 Ce1 O5 133.09(18) . . ?
O2 Ce1 O6 88.93(17) . . ?
O2 Ce1 O7 72.15(17) . . ?
O2 Ce1 O8 71.65(18) . . ?
O2 Ce1 O9 88.93(19) . . ?
O3 Ce1 O1 141.73(18) . . ?
O3 Ce1 O2 141.64(18) . . ?
O3 Ce1 O4 76.62(19) . . ?
O3 Ce1 O5 77.64(19) . . ?
O3 Ce1 O6 90.5(2) . . ?
O3 Ce1 O7 74.45(18) . . ?
O3 Ce1 O8 75.9(2) . . ?
O3 Ce1 O9 91.8(2) . . ?
O4 Ce1 O5 60.56(19) . . ?
O4 Ce1 O6 120.79(19) . . ?
O4 Ce1 O7 151.07(18) . . ?
O4 Ce1 O8 111.5(2) . . ?
O6 Ce1 O5 60.24(18) . . ?
O6 Ce1 O7 60.12(19) . . ?
O6 Ce1 O8 120.84(19) . . ?
O7 Ce1 O5 112.64(18) . . ?
O8 Ce1 O5 153.54(19) . . ?
O8 Ce1 O7 60.75(19) . . ?
O9 Ce1 O4 60.4(2) . . ?
O9 Ce1 O5 120.9(2) . . ?
O9 Ce1 O6 177.67(19) . . ?
O9 Ce1 O7 120.0(2) . . ?
O9 Ce1 O8 59.2(2) . . ?
O1 P1 O10 111.3(3) . . ?
O1 P1 O11 118.0(3) . . ?
O1 P1 O12 105.5(3) . . ?
O10 P1 O12 105.4(3) . . ?
O11 P1 O10 107.9(3) . . ?
O11 P1 O12 108.0(3) . . ?
O2 P2 O13 116.3(3) . . ?
O2 P2 O14 108.0(3) . . ?
O2 P2 O15 110.2(3) . . ?
O13 P2 O14 111.1(3) . . ?
O13 P2 O15 105.0(3) . . ?
O14 P2 O15 105.7(3) . . ?
O3 P3 O16 115.7(4) . . ?
O3 P3 O17 110.8(4) . . ?
O3 P3 O18 102.0(3) . . ?
O16 P3 O17 110.9(3) . . ?
O16 P3 O18 111.8(3) . . ?
O17 P3 O18 104.8(3) . . ?
P1 O1 Ce1 149.6(3) . . ?
P2 O2 Ce1 147.4(3) . . ?
P3 O3 Ce1 154.8(4) . . ?
C37 O4 Ce1 119.6(5) . . ?
C48 O4 Ce1 118.6(6) . . ?
C48 O4 C37 113.5(8) . . ?
C38 O5 Ce1 115.2(5) . . ?
C38 O5 C39 112.9(7) . . ?
C39 O5 Ce1 113.6(5) . . ?
C40 O6 Ce1 121.5(6) . . ?
C41 O6 Ce1 120.2(5) . . ?
C41 O6 C40 110.4(7) . . ?
C42 O7 Ce1 114.2(5) . . ?
C42 O7 C43 110.5(7) . . ?
C43 O7 Ce1 118.1(5) . . ?
C44 O8 Ce1 117.4(6) . . ?
C44 O8 C45 114.5(8) . . ?
C45 O8 Ce1 121.6(6) . . ?
C46 O9 Ce1 120.8(5) . . ?
C47 O9 Ce1 121.5(6) . . ?
C47 O9 C46 117.6(8) . . ?
P1 O10 H10 109.5 . . ?
P1 O11 H11 109.5 . . ?
C1 O12 P1 131.3(4) . . ?
P2 O14 H14 109.5 . . ?
C13 O15 P2 121.3(5) . . ?
P3 O17 H17 109.5 . . ?
C25 O18 P3 127.4(5) . . ?
C2 C1 O12 118.0(7) . . ?
C6 C1 O12 118.3(7) . . ?
C6 C1 C2 123.6(8) . . ?
C1 C2 C3 116.6(8) . . ?
C1 C2 C7 122.7(8) . . ?
C3 C2 C7 120.7(8) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.7(9) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(9) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(9) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 117.4(7) . . ?
C1 C6 C10 123.3(7) . . ?
C5 C6 C10 119.2(8) . . ?
C2 C7 H7 106.7 . . ?
C2 C7 C9 114.9(8) . . ?
C8 C7 C2 112.1(8) . . ?
C8 C7 H7 106.7 . . ?
C8 C7 C9 109.4(8) . . ?
C9 C7 H7 106.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 107.3 . . ?
C6 C10 C11 113.8(7) . . ?
C6 C10 C12 111.6(6) . . ?
C11 C10 H10A 107.3 . . ?
C11 C10 C12 109.2(7) . . ?
C12 C10 H10A 107.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 O15 118.9(7) . . ?
C14 C13 C18 124.6(8) . . ?
C18 C13 O15 116.0(6) . . ?
C13 C14 C15 116.3(8) . . ?
C13 C14 C19 123.1(8) . . ?
C15 C14 C19 120.4(8) . . ?
C16 C15 C14 121.9(8) . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.1(9) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17A 119.0 . . ?
C18 C17 C16 122.0(9) . . ?
C18 C17 H17A 119.0 . . ?
C13 C18 C22 121.6(7) . . ?
C17 C18 C13 115.8(7) . . ?
C17 C18 C22 122.5(8) . . ?
C14 C19 H19 106.9 . . ?
C20 C19 C14 114.3(9) . . ?
C20 C19 H19 106.9 . . ?
C20 C19 C21 110.8(11) . . ?
C21 C19 C14 110.6(8) . . ?
C21 C19 H19 106.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22 107.5 . . ?
C18 C22 C23 113.5(8) . . ?
C18 C22 C24 108.9(8) . . ?
C23 C22 H22 107.5 . . ?
C23 C22 C24 111.6(9) . . ?
C24 C22 H22 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O18 C25 C30 117.0(10) . . ?
C26 C25 O18 118.3(10) . . ?
C26 C25 C30 124.4(9) . . ?
C25 C26 C27 115.7(13) . . ?
C25 C26 C31 122.6(9) . . ?
C27 C26 C31 121.3(13) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(15) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 118.4 . . ?
C29 C28 C27 123.1(13) . . ?
C29 C28 H28 118.4 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.9(14) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 115.5(12) . . ?
C25 C30 C34 123.1(9) . . ?
C29 C30 C34 121.2(12) . . ?
C26 C31 H31 106.8 . . ?
C26 C31 C32 109.7(12) . . ?
C26 C31 C33 116.1(11) . . ?
C32 C31 H31 106.8 . . ?
C32 C31 C33 110.1(13) . . ?
C33 C31 H31 106.8 . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34 108.6 . . ?
C30 C34 C36 113.7(11) . . ?
C35 C34 C30 109.3(12) . . ?
C35 C34 H34 108.6 . . ?
C35 C34 C36 108.0(11) . . ?
C36 C34 H34 108.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O4 C37 H37A 110.5 . . ?
O4 C37 H37B 110.5 . . ?
O4 C37 C38 106.3(8) . . ?
H37A C37 H37B 108.7 . . ?
C38 C37 H37A 110.5 . . ?
C38 C37 H37B 110.5 . . ?
O5 C38 C37 109.0(8) . . ?
O5 C38 H38A 109.9 . . ?
O5 C38 H38B 109.9 . . ?
C37 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
O5 C39 H39A 110.3 . . ?
O5 C39 H39B 110.3 . . ?
O5 C39 C40 107.2(8) . . ?
H39A C39 H39B 108.5 . . ?
C40 C39 H39A 110.3 . . ?
C40 C39 H39B 110.3 . . ?
O6 C40 C39 107.6(8) . . ?
O6 C40 H40A 110.2 . . ?
O6 C40 H40B 110.2 . . ?
C39 C40 H40A 110.2 . . ?
C39 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
O6 C41 H41A 109.8 . . ?
O6 C41 H41B 109.8 . . ?
O6 C41 C42 109.6(8) . . ?
H41A C41 H41B 108.2 . . ?
C42 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
O7 C42 C41 105.3(7) . . ?
O7 C42 H42A 110.7 . . ?
O7 C42 H42B 110.7 . . ?
C41 C42 H42A 110.7 . . ?
C41 C42 H42B 110.7 . . ?
H42A C42 H42B 108.8 . . ?
O7 C43 H43A 110.1 . . ?
O7 C43 H43B 110.1 . . ?
O7 C43 C44 107.8(7) . . ?
H43A C43 H43B 108.5 . . ?
C44 C43 H43A 110.1 . . ?
C44 C43 H43B 110.1 . . ?
O8 C44 C43 107.3(8) . . ?
O8 C44 H44A 110.2 . . ?
O8 C44 H44B 110.2 . . ?
C43 C44 H44A 110.2 . . ?
C43 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
O8 C45 H45A 110.5 . . ?
O8 C45 H45B 110.5 . . ?
O8 C45 C46 106.2(8) . . ?
H45A C45 H45B 108.7 . . ?
C46 C45 H45A 110.5 . . ?
C46 C45 H45B 110.5 . . ?
O9 C46 C45 106.5(9) . . ?
O9 C46 H46A 110.4 . . ?
O9 C46 H46B 110.4 . . ?
C45 C46 H46A 110.4 . . ?
C45 C46 H46B 110.4 . . ?
H46A C46 H46B 108.6 . . ?
O9 C47 H47A 110.0 . . ?
O9 C47 H47B 110.0 . . ?
O9 C47 C48 108.4(9) . . ?
H47A C47 H47B 108.4 . . ?
C48 C47 H47A 110.0 . . ?
C48 C47 H47B 110.0 . . ?
O4 C48 C47 108.4(9) . . ?
O4 C48 H48A 110.0 . . ?
O4 C48 H48B 110.0 . . ?
C47 C48 H48A 110.0 . . ?
C47 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
I1B I1A I2 72.08(17) . . ?
I1A I1B I2 73.44(16) . . ?
I1A I2 I1A 180.00(7) 2_576 . ?
I1B I2 I1A 34.48(9) . . ?
I1B I2 I1A 145.52(9) . 2_576 ?
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 O1 2.422(5) . ?
Ce1 O2 2.399(5) . ?
Ce1 O3 2.330(5) . ?
Ce1 O4 2.631(5) . ?
Ce1 O5 2.693(5) . ?
Ce1 O6 2.661(6) . ?
Ce1 O7 2.670(5) . ?
Ce1 O8 2.668(6) . ?
Ce1 O9 2.607(6) . ?
P1 O1 1.468(5) . ?
P1 O10 1.550(6) . ?
P1 O11 1.521(5) . ?
P1 O12 1.590(6) . ?
P2 O2 1.485(5) . ?
P2 O13 1.497(5) . ?
P2 O14 1.562(5) . ?
P2 O15 1.598(6) . ?
P3 O3 1.488(6) . ?
P3 O16 1.491(6) . ?
P3 O17 1.545(6) . ?
P3 O18 1.595(5) . ?
O4 C37 1.436(11) . ?
O4 C48 1.392(14) . ?
O5 C38 1.426(11) . ?
O5 C39 1.448(12) . ?
O6 C40 1.457(11) . ?
O6 C41 1.432(11) . ?
O7 C42 1.436(11) . ?
O7 C43 1.439(11) . ?
O8 C44 1.414(11) . ?
O8 C45 1.446(13) . ?
O9 C46 1.434(12) . ?
O9 C47 1.415(11) . ?
O10 H10 0.8400 . ?
O11 H11 0.8400 . ?
O12 C1 1.404(9) . ?
O14 H14 0.8400 . ?
O15 C13 1.412(9) . ?
O17 H17 0.8400 . ?
O18 C25 1.390(10) . ?
C1 C2 1.385(11) . ?
C1 C6 1.383(12) . ?
C2 C3 1.399(13) . ?
C2 C7 1.511(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(12) . ?
C6 C10 1.511(11) . ?
C7 H7 1.0000 . ?
C7 C8 1.510(13) . ?
C7 C9 1.534(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 1.0000 . ?
C10 C11 1.539(12) . ?
C10 C12 1.542(11) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.380(11) . ?
C13 C18 1.407(12) . ?
C14 C15 1.397(13) . ?
C14 C19 1.495(12) . ?
C15 C16 1.376(13) . ?
C16 H16 0.9500 . ?
C16 C17 1.403(12) . ?
C17 H17A 0.9500 . ?
C17 C18 1.382(12) . ?
C18 C22 1.494(11) . ?
C19 H19 1.0000 . ?
C19 C20 1.490(16) . ?
C19 C21 1.494(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.507(14) . ?
C22 C24 1.520(15) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.374(15) . ?
C25 C30 1.413(16) . ?
C26 C27 1.432(16) . ?
C26 C31 1.495(17) . ?
C27 H27 0.9500 . ?
C27 C28 1.35(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.33(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.413(16) . ?
C30 C34 1.507(17) . ?
C31 H31 1.0000 . ?
C31 C32 1.526(16) . ?
C31 C33 1.538(18) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.503(17) . ?
C34 C36 1.509(18) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.448(15) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.477(15) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.479(14) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.485(15) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.486(17) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.480(16) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
I1A I1B 1.711(5) . ?
I1A I2 2.898(3) . ?
I1B I2 2.877(4) . ?
O19 C49 1.37(3) . ?
O20 C50 1.91(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O4 C37 C38 45.2(9) . . . . ?
Ce1 O4 C48 C47 -47.5(10) . . . . ?
Ce1 O5 C38 C37 49.1(9) . . . . ?
Ce1 O5 C39 C40 -58.7(8) . . . . ?
Ce1 O6 C40 C39 -30.6(10) . . . . ?
Ce1 O6 C41 C42 29.7(10) . . . . ?
Ce1 O7 C42 C41 59.5(8) . . . . ?
Ce1 O7 C43 C44 -43.0(9) . . . . ?
Ce1 O8 C44 C43 -49.9(9) . . . . ?
Ce1 O8 C45 C46 37.7(11) . . . . ?
Ce1 O9 C46 C45 51.4(11) . . . . ?
Ce1 O9 C47 C48 -35.6(12) . . . . ?
P1 O12 C1 C2 -94.4(8) . . . . ?
P1 O12 C1 C6 88.9(8) . . . . ?
P2 O15 C13 C14 95.1(7) . . . . ?
P2 O15 C13 C18 -92.3(7) . . . . ?
P3 O18 C25 C26 -86.0(10) . . . . ?
P3 O18 C25 C30 99.9(9) . . . . ?
O1 P1 O12 C1 -134.9(6) . . . . ?
O2 P2 O15 C13 32.3(6) . . . . ?
O3 P3 O18 C25 165.4(9) . . . . ?
O4 C37 C38 O5 -59.8(9) . . . . ?
O5 C39 C40 O6 56.3(9) . . . . ?
O6 C41 C42 O7 -56.3(10) . . . . ?
O7 C43 C44 O8 58.8(10) . . . . ?
O8 C45 C46 O9 -53.1(11) . . . . ?
O9 C47 C48 O4 51.5(12) . . . . ?
O10 P1 O1 Ce1 -8.2(7) . . . . ?
O10 P1 O12 C1 107.2(6) . . . . ?
O11 P1 O1 Ce1 117.4(6) . . . . ?
O11 P1 O12 C1 -7.9(7) . . . . ?
O12 P1 O1 Ce1 -122.0(6) . . . . ?
O12 C1 C2 C3 -174.8(7) . . . . ?
O12 C1 C2 C7 3.2(12) . . . . ?
O12 C1 C6 C5 175.5(6) . . . . ?
O12 C1 C6 C10 -3.4(11) . . . . ?
O13 P2 O2 Ce1 52.9(7) . . . . ?
O13 P2 O15 C13 158.2(5) . . . . ?
O14 P2 O2 Ce1 -72.8(6) . . . . ?
O14 P2 O15 C13 -84.2(6) . . . . ?
O15 P2 O2 Ce1 172.1(5) . . . . ?
O15 C13 C14 C15 179.6(7) . . . . ?
O15 C13 C14 C19 3.6(12) . . . . ?
O15 C13 C18 C17 -179.0(7) . . . . ?
O15 C13 C18 C22 -2.8(11) . . . . ?
O16 P3 O3 Ce1 -136.3(8) . . . . ?
O16 P3 O18 C25 41.2(9) . . . . ?
O17 P3 O3 Ce1 -8.9(9) . . . . ?
O17 P3 O18 C25 -79.0(9) . . . . ?
O18 P3 O3 Ce1 102.2(8) . . . . ?
O18 C25 C26 C27 -175.8(8) . . . . ?
O18 C25 C26 C31 -2.0(13) . . . . ?
O18 C25 C30 C29 175.6(8) . . . . ?
O18 C25 C30 C34 1.4(13) . . . . ?
C1 C2 C3 C4 -1.7(13) . . . . ?
C1 C2 C7 C8 -75.0(11) . . . . ?
C1 C2 C7 C9 159.3(9) . . . . ?
C1 C6 C10 C11 134.8(8) . . . . ?
C1 C6 C10 C12 -101.0(9) . . . . ?
C2 C1 C6 C5 -1.0(11) . . . . ?
C2 C1 C6 C10 -179.9(7) . . . . ?
C2 C3 C4 C5 0.9(14) . . . . ?
C3 C2 C7 C8 102.8(10) . . . . ?
C3 C2 C7 C9 -22.8(13) . . . . ?
C3 C4 C5 C6 -0.1(14) . . . . ?
C4 C5 C6 C1 0.1(12) . . . . ?
C4 C5 C6 C10 179.1(8) . . . . ?
C5 C6 C10 C11 -44.0(10) . . . . ?
C5 C6 C10 C12 80.2(9) . . . . ?
C6 C1 C2 C3 1.7(12) . . . . ?
C6 C1 C2 C7 179.7(8) . . . . ?
C7 C2 C3 C4 -179.7(9) . . . . ?
C13 C14 C15 C16 -3.2(13) . . . . ?
C13 C14 C19 C20 -131.0(13) . . . . ?
C13 C14 C19 C21 103.1(11) . . . . ?
C13 C18 C22 C23 153.8(8) . . . . ?
C13 C18 C22 C24 -81.2(10) . . . . ?
C14 C13 C18 C17 -6.8(12) . . . . ?
C14 C13 C18 C22 169.4(8) . . . . ?
C14 C15 C16 C17 -1.4(15) . . . . ?
C15 C14 C19 C20 53.1(15) . . . . ?
C15 C14 C19 C21 -72.7(12) . . . . ?
C15 C16 C17 C18 2.1(15) . . . . ?
C16 C17 C18 C13 1.7(13) . . . . ?
C16 C17 C18 C22 -174.5(9) . . . . ?
C17 C18 C22 C23 -30.2(13) . . . . ?
C17 C18 C22 C24 94.8(11) . . . . ?
C18 C13 C14 C15 7.6(12) . . . . ?
C18 C13 C14 C19 -168.4(8) . . . . ?
C19 C14 C15 C16 172.8(9) . . . . ?
C25 C26 C27 C28 2.5(15) . . . . ?
C25 C26 C31 C32 -94.7(13) . . . . ?
C25 C26 C31 C33 139.6(13) . . . . ?
C25 C30 C34 C35 73.7(12) . . . . ?
C25 C30 C34 C36 -165.6(10) . . . . ?
C26 C25 C30 C29 1.9(14) . . . . ?
C26 C25 C30 C34 -172.3(9) . . . . ?
C26 C27 C28 C29 -2.8(19) . . . . ?
C27 C26 C31 C32 78.7(14) . . . . ?
C27 C26 C31 C33 -46.9(15) . . . . ?
C27 C28 C29 C30 3(2) . . . . ?
C28 C29 C30 C25 -2.0(16) . . . . ?
C28 C29 C30 C34 172.4(11) . . . . ?
C29 C30 C34 C35 -100.2(12) . . . . ?
C29 C30 C34 C36 20.6(15) . . . . ?
C30 C25 C26 C27 -2.2(13) . . . . ?
C30 C25 C26 C31 171.6(9) . . . . ?
C31 C26 C27 C28 -171.4(11) . . . . ?
C37 O4 C48 C47 164.3(8) . . . . ?
C38 O5 C39 C40 167.7(7) . . . . ?
C39 O5 C38 C37 -178.1(7) . . . . ?
C40 O6 C41 C42 179.1(8) . . . . ?
C41 O6 C40 C39 -179.6(8) . . . . ?
C42 O7 C43 C44 -177.0(7) . . . . ?
C43 O7 C42 C41 -164.6(7) . . . . ?
C44 O8 C45 C46 -171.2(8) . . . . ?
C45 O8 C44 C43 157.7(8) . . . . ?
C46 O9 C47 C48 143.2(10) . . . . ?
C47 O9 C46 C45 -127.3(10) . . . . ?
C48 O4 C37 C38 -167.0(8) . . . . ?
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 0.040 0.232 0.909 27.5 1.6 '0.2 H2O'
2 -0.040 0.768 0.091 27.5 1.6 '0.2 H2O'
3 0.500 0.500 0.000 225.9 81.1 '4 CH3OH'
